Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14296. 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 02-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.40393 -0.00012 0.32821 C 0.62253 -0.69955 -0.95598 C 0.62248 0.69981 -0.95567 H 3.44955 -0.00014 -0.0041 H 0.2951 -1.41415 -1.68669 H 0.29539 1.41454 -1.68645 H 2.2374 -0.00029 1.41336 O 1.74933 1.16423 -0.24376 O 1.7492 -1.16427 -0.24409 C -0.6005 -0.70439 1.45235 C -0.99094 -1.35676 0.29071 C -0.99024 1.35663 0.29128 C -0.60018 0.70355 1.45269 H -0.1389 -1.25011 2.27 H -0.83678 -2.43015 0.18836 H -0.83578 2.43004 0.18959 H -0.13836 1.24868 2.2706 C -2.08089 0.77167 -0.57402 H -2.01838 1.1577 -1.60824 H -3.05435 1.13733 -0.18204 C -2.08115 -0.77089 -0.5745 H -2.01846 -1.15628 -1.60896 H -3.05484 -1.13648 -0.18305 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403931 -0.000124 0.328207 2 6 0 0.622526 -0.699546 -0.955975 3 6 0 0.622476 0.699811 -0.955666 4 1 0 3.449546 -0.000136 -0.004100 5 1 0 0.295095 -1.414147 -1.686694 6 1 0 0.295389 1.414539 -1.686450 7 1 0 2.237400 -0.000293 1.413362 8 8 0 1.749329 1.164226 -0.243758 9 8 0 1.749197 -1.164267 -0.244089 10 6 0 -0.600503 -0.704394 1.452353 11 6 0 -0.990937 -1.356761 0.290705 12 6 0 -0.990239 1.356626 0.291275 13 6 0 -0.600178 0.703547 1.452690 14 1 0 -0.138896 -1.250112 2.270001 15 1 0 -0.836784 -2.430147 0.188356 16 1 0 -0.835775 2.430044 0.189586 17 1 0 -0.138364 1.248680 2.270602 18 6 0 -2.080895 0.771671 -0.574018 19 1 0 -2.018385 1.157700 -1.608244 20 1 0 -3.054347 1.137327 -0.182037 21 6 0 -2.081147 -0.770892 -0.574503 22 1 0 -2.018458 -1.156284 -1.608959 23 1 0 -3.054838 -1.136478 -0.183052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304717 0.000000 3 C 2.304739 1.399357 0.000000 4 H 1.097150 3.063867 3.063940 0.000000 5 H 3.241370 1.073227 2.260619 3.844621 0.000000 6 H 3.241306 2.260524 1.073251 3.844517 2.828686 7 H 1.097859 2.951361 2.951342 1.865073 3.921974 8 O 1.453052 2.291415 1.411486 2.074587 3.293155 9 O 1.453075 1.411430 2.291425 2.074604 2.063483 10 C 3.284254 2.701086 3.044015 4.361208 3.340578 11 C 3.656091 2.142290 2.895864 4.652444 2.359508 12 C 3.655479 2.895598 2.141756 4.651853 3.638905 13 C 3.283944 3.043902 2.700940 4.360926 3.891256 14 H 3.434968 3.360031 3.845363 4.428419 3.983804 15 H 4.052999 2.536545 3.637975 4.930985 2.414377 16 H 4.052237 3.637758 2.536100 4.930240 4.424601 17 H 3.434483 3.845171 3.359902 4.427969 4.789439 18 C 4.639326 3.101428 2.731123 5.613045 3.414847 19 H 4.964602 3.293817 2.758563 5.814820 3.460165 20 H 5.598834 4.182401 3.782717 6.605006 4.471328 21 C 4.639493 2.731384 3.101263 5.613198 2.701346 22 H 4.964559 2.758586 3.293389 5.814750 2.329177 23 H 5.599183 3.783031 4.182287 6.605324 3.682403 6 7 8 9 10 6 H 0.000000 7 H 3.921988 0.000000 8 O 2.063482 2.083354 0.000000 9 O 3.293054 2.083344 2.328493 0.000000 10 C 3.891604 2.924204 3.448223 2.934363 0.000000 11 C 3.639214 3.677298 3.761660 2.798463 1.388325 12 C 2.359574 3.676678 2.797948 3.761120 2.397457 13 C 3.340921 2.923831 2.934339 3.447804 1.407941 14 H 4.789830 2.818273 3.964014 3.145300 1.086019 15 H 4.424740 4.105537 4.449070 2.911487 2.152148 16 H 2.414600 4.104701 2.910815 4.448508 3.387423 17 H 3.984208 2.817632 3.145238 3.963442 2.167395 18 C 2.701390 4.815940 3.864426 4.304220 2.911444 19 H 2.329299 5.346284 4.007185 4.631104 3.852926 20 H 3.682504 5.642877 4.804148 5.326840 3.476279 21 C 3.414741 4.816148 4.304256 3.864641 2.510951 22 H 3.459628 5.346313 4.630849 4.007263 3.403885 23 H 4.471232 5.643336 5.327001 4.804503 2.980773 11 12 13 14 15 11 C 0.000000 12 C 2.713387 0.000000 13 C 2.397451 1.388360 0.000000 14 H 2.157536 3.381601 2.167386 0.000000 15 H 1.089218 3.791278 3.387412 2.492544 0.000000 16 H 3.791331 1.089232 2.152145 4.284544 4.860191 17 H 3.381597 2.157563 1.086012 2.498792 4.284543 18 C 2.542829 1.510111 2.510918 3.993421 3.518617 19 H 3.314238 2.169062 3.403951 4.936681 4.182894 20 H 3.271333 2.129004 2.980511 4.495799 4.216829 21 C 1.510094 2.542830 2.911486 3.477527 2.209869 22 H 2.169035 3.314037 3.852815 4.311367 2.499884 23 H 2.129004 3.271563 3.476593 3.812230 2.594472 16 17 18 19 20 16 H 0.000000 17 H 2.492515 0.000000 18 C 2.209890 3.477474 0.000000 19 H 2.499924 4.311404 1.105690 0.000000 20 H 2.594472 3.811928 1.111289 1.762867 0.000000 21 C 3.518633 3.993457 1.542563 2.189070 2.177716 22 H 4.182733 4.936557 2.189066 2.313984 2.893065 23 H 4.217011 4.496134 2.177717 2.892864 2.273805 21 22 23 21 C 0.000000 22 H 1.105693 0.000000 23 H 1.111288 1.762863 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): 1.9533378 1.0814302 0.9942902 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 382.1413793820 Hartrees. Integral buffers will 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) = -0.615377017942E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-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=2.38D-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=8.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.14D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=5.98D-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 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80106 -0.78772 -0.76551 Alpha occ. eigenvalues -- -0.65826 -0.63424 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55263 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38880 -0.30845 -0.29895 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08347 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 0.19230 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.786556 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993863 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993858 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871897 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.825325 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825341 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.873675 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.425908 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425842 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.174393 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.096738 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096563 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.174558 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856693 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867940 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867944 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856683 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264576 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.870733 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857820 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.264533 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.870738 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857825 Mulliken charges: 1 1 C 0.213444 2 C 0.006137 3 C 0.006142 4 H 0.128103 5 H 0.174675 6 H 0.174659 7 H 0.126325 8 O -0.425908 9 O -0.425842 10 C -0.174393 11 C -0.096738 12 C -0.096563 13 C -0.174558 14 H 0.143307 15 H 0.132060 16 H 0.132056 17 H 0.143317 18 C -0.264576 19 H 0.129267 20 H 0.142180 21 C -0.264533 22 H 0.129262 23 H 0.142175 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.467872 2 C 0.180812 3 C 0.180801 8 O -0.425908 9 O -0.425842 10 C -0.031086 11 C 0.035323 12 C 0.035493 13 C -0.031240 18 C 0.006871 21 C 0.006904 APT charges: 1 1 C 0.213444 2 C 0.006137 3 C 0.006142 4 H 0.128103 5 H 0.174675 6 H 0.174659 7 H 0.126325 8 O -0.425908 9 O -0.425842 10 C -0.174393 11 C -0.096738 12 C -0.096563 13 C -0.174558 14 H 0.143307 15 H 0.132060 16 H 0.132056 17 H 0.143317 18 C -0.264576 19 H 0.129267 20 H 0.142180 21 C -0.264533 22 H 0.129262 23 H 0.142175 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.467872 2 C 0.180812 3 C 0.180801 8 O -0.425908 9 O -0.425842 10 C -0.031086 11 C 0.035323 12 C 0.035493 13 C -0.031240 18 C 0.006871 21 C 0.006904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1536 Y= 0.0000 Z= -0.8202 Tot= 1.4155 N-N= 3.821413793820D+02 E-N=-6.880753360680D+02 KE=-3.752891074742D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.132 0.003 83.074 -0.864 0.009 68.595 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000005 0.000000200 0.000000342 2 6 -0.000008523 -0.000013518 0.000003531 3 6 0.000004581 0.000014710 -0.000003204 4 1 -0.000000099 0.000000059 -0.000001143 5 1 -0.000000692 -0.000000298 -0.000000791 6 1 -0.000007279 0.000002249 0.000007101 7 1 0.000000980 0.000000022 0.000000096 8 8 -0.000003510 0.000000561 0.000003764 9 8 -0.000002960 -0.000001837 0.000003397 10 6 0.000001755 0.000008738 0.000015328 11 6 0.000005086 -0.000002999 -0.000018769 12 6 0.000001508 0.000002219 -0.000013890 13 6 0.000000900 -0.000007227 0.000010885 14 1 0.000001636 0.000000476 -0.000000445 15 1 -0.000000114 -0.000000587 -0.000000267 16 1 0.000003172 -0.000002018 -0.000005150 17 1 0.000001979 -0.000000509 -0.000000680 18 6 0.000000555 -0.000001089 0.000000272 19 1 0.000000305 -0.000000222 0.000000121 20 1 -0.000000117 0.000000209 -0.000000554 21 6 0.000001153 0.000001131 0.000000095 22 1 -0.000000239 -0.000000121 -0.000000092 23 1 -0.000000084 -0.000000150 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018769 RMS 0.000005114 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2579 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.365228 -0.000119 0.323645 2 6 0 0.571949 -0.706575 -0.948615 3 6 0 0.571892 0.706850 -0.948296 4 1 0 3.410856 -0.000132 -0.008817 5 1 0 0.271902 -1.407355 -1.706569 6 1 0 0.272198 1.407753 -1.706318 7 1 0 2.199387 -0.000289 1.408930 8 8 0 1.711412 1.163821 -0.248532 9 8 0 1.711278 -1.163852 -0.248864 10 6 0 -0.636968 -0.698765 1.451356 11 6 0 -1.016385 -1.352832 0.273893 12 6 0 -1.015680 1.352706 0.274452 13 6 0 -0.636645 0.697925 1.451690 14 1 0 -0.187410 -1.252663 2.270251 15 1 0 -0.873095 -2.429074 0.184217 16 1 0 -0.872095 2.428981 0.185452 17 1 0 -0.186879 1.251245 2.270851 18 6 0 -2.119465 0.771787 -0.578113 19 1 0 -2.060068 1.157301 -1.613032 20 1 0 -3.090625 1.138188 -0.182967 21 6 0 -2.119717 -0.770998 -0.578599 22 1 0 -2.060139 -1.155874 -1.613747 23 1 0 -3.091119 -1.137332 -0.183985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309453 0.000000 3 C 2.309479 1.413425 0.000000 4 H 1.097210 3.072730 3.072810 0.000000 5 H 3.237915 1.074996 2.266018 3.836101 0.000000 6 H 3.237843 2.265910 1.075025 3.835990 2.815108 7 H 1.097883 2.950493 2.950475 1.864850 3.924458 8 O 1.452452 2.299319 1.413151 2.073731 3.287705 9 O 1.452478 1.413090 2.299332 2.073749 2.063007 10 C 3.282228 2.687267 3.032396 4.359481 3.361642 11 C 3.642473 2.105939 2.873788 4.637907 2.363237 12 C 3.641853 2.873517 2.105381 4.637309 3.633215 13 C 3.281919 3.032290 2.687112 4.359200 3.902854 14 H 3.445881 3.352004 3.843861 4.439651 4.006244 15 H 4.050432 2.517631 3.633812 4.928413 2.435159 16 H 4.049677 3.633604 2.517184 4.927677 4.427861 17 H 3.445398 3.843675 3.351866 4.439204 4.806091 18 C 4.639124 3.092982 2.717472 5.612879 3.426472 19 H 4.967250 3.292870 2.751725 5.817573 3.467607 20 H 5.596313 4.171788 3.766405 6.602677 4.484166 21 C 4.639292 2.717743 3.092809 5.613031 2.719763 22 H 4.967205 2.751755 3.292438 5.817501 2.347398 23 H 5.596665 3.766733 4.171669 6.602998 3.701498 6 7 8 9 10 6 H 0.000000 7 H 3.924463 0.000000 8 O 2.063002 2.083375 0.000000 9 O 3.287594 2.083365 2.327673 0.000000 10 C 3.903192 2.921400 3.445828 2.936207 0.000000 11 C 3.633526 3.668633 3.747978 2.783726 1.399350 12 C 2.363283 3.668010 2.783203 3.747429 2.395217 13 C 3.361973 2.921029 2.936185 3.445409 1.396691 14 H 4.806469 2.829684 3.973560 3.155763 1.086045 15 H 4.427986 4.103542 4.447003 2.909867 2.157629 16 H 2.435386 4.102713 2.909206 4.446447 3.382395 17 H 4.006635 2.829048 3.155700 3.972991 2.162566 18 C 2.719807 4.816319 3.864962 4.304613 2.911884 19 H 2.347529 5.349320 4.010730 4.633762 3.854954 20 H 3.701599 5.640434 4.802552 5.325598 3.473592 21 C 3.426363 4.816526 4.304650 3.865175 2.514852 22 H 3.467066 5.349347 4.633507 4.010804 3.410165 23 H 4.484066 5.640895 5.325764 4.802908 2.981533 11 12 13 14 15 11 C 0.000000 12 C 2.705539 0.000000 13 C 2.395207 1.399391 0.000000 14 H 2.163949 3.384848 2.162556 0.000000 15 H 1.089435 3.785542 3.382384 2.491113 0.000000 16 H 3.785598 1.089452 2.157626 4.285987 4.858055 17 H 3.384839 2.163982 1.086037 2.503908 4.285986 18 C 2.541005 1.510853 2.514819 3.993045 3.518536 19 H 3.309158 2.165992 3.410232 4.939095 4.183430 20 H 3.273588 2.135566 2.981267 4.490335 4.216351 21 C 1.510833 2.541006 2.911926 3.475882 2.210242 22 H 2.165965 3.308952 3.854843 4.312995 2.502556 23 H 2.135560 3.273820 3.473909 3.803696 2.593029 16 17 18 19 20 16 H 0.000000 17 H 2.491079 0.000000 18 C 2.210262 3.475826 0.000000 19 H 2.502597 4.313028 1.105986 0.000000 20 H 2.593020 3.803386 1.110649 1.762809 0.000000 21 C 3.518551 3.993080 1.542785 2.189052 2.178113 22 H 4.183270 4.938970 2.189048 2.313175 2.893398 23 H 4.216531 4.490671 2.178114 2.893195 2.275520 21 22 23 21 C 0.000000 22 H 1.105989 0.000000 23 H 1.110649 1.762806 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): 1.9574724 1.0844188 0.9967940 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 382.3001511492 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.071448 0.000009 -0.007983 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) = -0.736825064558E-02 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.71D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=8.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.37D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.69D-05 Max=5.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.59D-06 Max=7.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=1.85D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.84D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000659323 0.000000626 -0.000319645 2 6 -0.010709985 -0.007308669 0.009119890 3 6 -0.010701418 0.007310347 0.009121161 4 1 -0.000063091 0.000000041 -0.000046474 5 1 0.001153356 0.000728549 -0.000909678 6 1 0.001146498 -0.000726802 -0.000900952 7 1 -0.000006830 -0.000000039 -0.000017408 8 8 0.000020795 -0.000484216 -0.000687830 9 8 0.000019656 0.000483191 -0.000689257 10 6 0.001371104 0.005103616 0.003356098 11 6 0.010143257 0.002750073 -0.011319350 12 6 0.010144299 -0.002750319 -0.011322838 13 6 0.001368454 -0.005104128 0.003348546 14 1 -0.000797627 -0.000160112 0.000280181 15 1 0.000012223 0.000074837 0.000064762 16 1 0.000014866 -0.000077485 0.000060246 17 1 -0.000797348 0.000160420 0.000279881 18 6 -0.000691837 0.000108709 0.000138843 19 1 -0.000225840 -0.000029919 -0.000024378 20 1 0.000088180 0.000050252 0.000176968 21 6 -0.000691141 -0.000108354 0.000138467 22 1 -0.000226248 0.000029676 -0.000024640 23 1 0.000088000 -0.000050296 0.000177406 ------------------------------------------------------------------- Cartesian Forces: Max 0.011322838 RMS 0.003934319 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 = 0.000015321 at pt 45 Maximum DWI gradient std dev = 0.025432340 at pt 33 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 0.25788 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364426 -0.000119 0.323263 2 6 0 0.559495 -0.714742 -0.937777 3 6 0 0.559448 0.715016 -0.937455 4 1 0 3.410033 -0.000132 -0.009464 5 1 0 0.287351 -1.399604 -1.722150 6 1 0 0.287565 1.400040 -1.721810 7 1 0 2.199297 -0.000290 1.408689 8 8 0 1.711476 1.163408 -0.249129 9 8 0 1.711341 -1.163440 -0.249462 10 6 0 -0.635425 -0.692897 1.455138 11 6 0 -1.004431 -1.349526 0.260802 12 6 0 -1.003729 1.349400 0.261356 13 6 0 -0.635104 0.692057 1.455465 14 1 0 -0.198474 -1.255369 2.274789 15 1 0 -0.873251 -2.428589 0.185303 16 1 0 -0.872222 2.428483 0.186496 17 1 0 -0.197937 1.253956 2.275384 18 6 0 -2.120333 0.771915 -0.577929 19 1 0 -2.063212 1.156786 -1.613561 20 1 0 -3.089599 1.138920 -0.180633 21 6 0 -2.120583 -0.771127 -0.578415 22 1 0 -2.063288 -1.155361 -1.614277 23 1 0 -3.090093 -1.138065 -0.181644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314883 0.000000 3 C 2.314903 1.429758 0.000000 4 H 1.097270 3.081883 3.081953 0.000000 5 H 3.233653 1.076262 2.271872 3.826612 0.000000 6 H 3.233592 2.271773 1.076285 3.826541 2.799644 7 H 1.097915 2.950474 2.950451 1.864682 3.926293 8 O 1.451816 2.308407 1.414926 2.072766 3.281304 9 O 1.451843 1.414870 2.308417 2.072786 2.062118 10 C 3.280273 2.674762 3.022324 4.357833 3.383210 11 C 3.629600 2.070122 2.853747 4.624002 2.367131 12 C 3.628981 2.853466 2.069569 4.623405 3.627425 13 C 3.279965 3.022210 2.674612 4.357553 3.914487 14 H 3.457248 3.344754 3.843875 4.451376 4.028940 15 H 4.049575 2.500269 3.632557 4.927663 2.458493 16 H 4.048791 3.632308 2.499783 4.926893 4.431906 17 H 3.456759 3.843681 3.344612 4.450923 4.822569 18 C 4.639100 3.085630 2.704390 5.612856 3.438267 19 H 4.969275 3.292095 2.744198 5.819621 3.474488 20 H 5.594436 4.162357 3.750737 6.600906 4.497130 21 C 4.639266 2.704651 3.085466 5.613008 2.738843 22 H 4.969235 2.744228 3.291678 5.819555 2.365755 23 H 5.594786 3.751057 4.162248 6.601225 3.721383 6 7 8 9 10 6 H 0.000000 7 H 3.926279 0.000000 8 O 2.062112 2.083392 0.000000 9 O 3.281215 2.083383 2.326847 0.000000 10 C 3.914753 2.918477 3.443593 2.938431 0.000000 11 C 3.627688 3.660868 3.735106 2.769551 1.412007 12 C 2.367056 3.660247 2.769030 3.734555 2.394105 13 C 3.383435 2.918109 2.938409 3.443173 1.384954 14 H 4.822886 2.841594 3.983535 3.166652 1.085877 15 H 4.432040 4.102909 4.446570 2.910282 2.163716 16 H 2.458543 4.102063 2.909584 4.445983 3.377652 17 H 4.029220 2.840954 3.166579 3.982962 2.157415 18 C 2.738791 4.816861 3.865764 4.305254 2.912729 19 H 2.365807 5.351803 4.013725 4.635888 3.857047 20 H 3.721378 5.638809 4.801627 5.324906 3.471927 21 C 3.438095 4.817067 4.305291 3.865975 2.519355 22 H 3.473924 5.351836 4.635640 4.013802 3.416720 23 H 4.496961 5.639267 5.325072 4.801979 2.983726 11 12 13 14 15 11 C 0.000000 12 C 2.698927 0.000000 13 C 2.394093 1.412048 0.000000 14 H 2.171307 3.389273 2.157407 0.000000 15 H 1.089626 3.781007 3.377641 2.489522 0.000000 16 H 3.781052 1.089641 2.163720 4.287851 4.857072 17 H 3.389261 2.171340 1.085870 2.509325 4.287847 18 C 2.539532 1.511520 2.519320 3.992672 3.518660 19 H 3.303915 2.162156 3.416780 4.941154 4.184117 20 H 3.276456 2.142548 2.983463 4.485569 4.215832 21 C 1.511499 2.539531 2.912769 3.474158 2.210494 22 H 2.162129 3.303709 3.856939 4.314206 2.505153 23 H 2.142536 3.276682 3.472238 3.795957 2.591234 16 17 18 19 20 16 H 0.000000 17 H 2.489503 0.000000 18 C 2.210507 3.474100 0.000000 19 H 2.505169 4.314231 1.106309 0.000000 20 H 2.591238 3.795651 1.109962 1.762689 0.000000 21 C 3.518664 3.992706 1.543042 2.188987 2.178418 22 H 4.183940 4.941033 2.188987 2.312146 2.893505 23 H 4.216009 4.485902 2.178417 2.893304 2.276985 21 22 23 21 C 0.000000 22 H 1.106313 0.000000 23 H 1.109963 1.762686 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): 1.9604677 1.0870409 0.9989866 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 382.4153414056 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= 0.000036 0.000000 -0.000187 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112033627411E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.17D-04 Max=7.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.25D-05 Max=5.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.52D-06 Max=8.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.66D-08 Max=1.00D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001488266 -0.000000329 -0.000690076 2 6 -0.021905384 -0.014014716 0.018813921 3 6 -0.021903619 0.014012516 0.018826953 4 1 -0.000130766 -0.000000054 -0.000097954 5 1 0.002285282 0.001353401 -0.001990203 6 1 0.002281669 -0.001350688 -0.001987570 7 1 -0.000017729 -0.000000065 -0.000032417 8 8 0.000050961 -0.000992126 -0.001414509 9 8 0.000047778 0.000992267 -0.001416029 10 6 0.002608502 0.008976562 0.006248596 11 6 0.021206391 0.005911400 -0.022592897 12 6 0.021208333 -0.005909992 -0.022604866 13 6 0.002605808 -0.008978979 0.006241031 14 1 -0.001690174 -0.000392047 0.000634185 15 1 -0.000000810 0.000135153 0.000148411 16 1 -0.000001103 -0.000135076 0.000147922 17 1 -0.001689857 0.000392880 0.000633889 18 6 -0.001431720 0.000198377 0.000264769 19 1 -0.000491321 -0.000086898 -0.000078986 20 1 0.000189302 0.000129812 0.000380138 21 6 -0.001431036 -0.000198345 0.000264509 22 1 -0.000491342 0.000086982 -0.000079012 23 1 0.000189103 -0.000130037 0.000380195 ------------------------------------------------------------------- Cartesian Forces: Max 0.022604866 RMS 0.007937439 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 = 0.000013094 at pt 13 Maximum DWI gradient std dev = 0.010875706 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 0.51572 # 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 2.363531 -0.000119 0.322863 2 6 0 0.546867 -0.722704 -0.926855 3 6 0 0.546821 0.722978 -0.926526 4 1 0 3.409112 -0.000132 -0.010160 5 1 0 0.302540 -1.390992 -1.736503 6 1 0 0.302735 1.391439 -1.736142 7 1 0 2.199166 -0.000290 1.408463 8 8 0 1.711484 1.162969 -0.249737 9 8 0 1.711347 -1.163000 -0.250071 10 6 0 -0.633944 -0.687873 1.458685 11 6 0 -0.992117 -1.346116 0.247784 12 6 0 -0.991414 1.345991 0.248331 13 6 0 -0.633624 0.687031 1.459008 14 1 0 -0.210210 -1.258303 2.279413 15 1 0 -0.873285 -2.427890 0.186262 16 1 0 -0.872261 2.427783 0.187454 17 1 0 -0.209671 1.256895 2.280006 18 6 0 -2.121131 0.772019 -0.577773 19 1 0 -2.066645 1.156155 -1.614135 20 1 0 -3.088219 1.139890 -0.177920 21 6 0 -2.121382 -0.771230 -0.578259 22 1 0 -2.066721 -1.154729 -1.614851 23 1 0 -3.088713 -1.139036 -0.178931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.320387 0.000000 3 C 2.320405 1.445682 0.000000 4 H 1.097335 3.091098 3.091168 0.000000 5 H 3.228498 1.077884 2.276972 3.816483 0.000000 6 H 3.228439 2.276872 1.077913 3.816420 2.782431 7 H 1.097972 2.950539 2.950513 1.864526 3.927092 8 O 1.451141 2.317452 1.417065 2.071748 3.273883 9 O 1.451169 1.417008 2.317461 2.071769 2.060631 10 C 3.278407 2.662016 3.012298 4.356236 3.403029 11 C 3.616312 2.033934 2.833457 4.609666 2.369714 12 C 3.615692 2.833173 2.033372 4.609066 3.620077 13 C 3.278100 3.012184 2.661863 4.355957 3.925032 14 H 3.469186 3.337691 3.844036 4.463701 4.050691 15 H 4.048421 2.482644 3.630835 4.926613 2.480876 16 H 4.047641 3.630589 2.482158 4.925848 4.434502 17 H 3.468698 3.843842 3.337543 4.463246 4.837976 18 C 4.638916 3.078030 2.691097 5.612663 3.448979 19 H 4.971458 3.291338 2.736906 5.821825 3.480800 20 H 5.592136 4.152590 3.734668 6.598719 4.509079 21 C 4.639082 2.691361 3.077865 5.612814 2.756997 22 H 4.971418 2.736938 3.290924 5.821759 2.384118 23 H 5.592486 3.734992 4.152482 6.599039 3.740336 6 7 8 9 10 6 H 0.000000 7 H 3.927072 0.000000 8 O 2.060624 2.083418 0.000000 9 O 3.273798 2.083410 2.325969 0.000000 10 C 3.925280 2.915785 3.441708 2.940405 0.000000 11 C 3.620333 3.652767 3.721893 2.755015 1.424027 12 C 2.369604 3.652147 2.754492 3.721338 2.393604 13 C 3.403225 2.915418 2.940384 3.441287 1.374904 14 H 4.838277 2.854162 3.994003 3.178010 1.085603 15 H 4.434629 4.102069 4.445828 2.910439 2.168871 16 H 2.480896 4.101227 2.909747 4.445243 3.373445 17 H 4.050939 2.853524 3.177933 3.993431 2.153299 18 C 2.756924 4.817319 3.866444 4.305761 2.913790 19 H 2.384157 5.354493 4.016949 4.638144 3.859442 20 H 3.740308 5.636759 4.800295 5.323940 3.470253 21 C 3.448793 4.817524 4.305799 3.866652 2.523600 22 H 3.480231 5.354526 4.637898 4.017026 3.423073 23 H 4.508895 5.637218 5.324108 4.800647 2.985168 11 12 13 14 15 11 C 0.000000 12 C 2.692107 0.000000 13 C 2.393589 1.424072 0.000000 14 H 2.178671 3.393806 2.153292 0.000000 15 H 1.090019 3.776239 3.373433 2.487746 0.000000 16 H 3.776283 1.090036 2.168874 4.289735 4.855673 17 H 3.393790 2.178706 1.085596 2.515198 4.289730 18 C 2.538250 1.512664 2.523564 3.992159 3.518563 19 H 3.298895 2.158921 3.423132 4.943245 4.184605 20 H 3.279496 2.149595 2.984903 4.480262 4.215165 21 C 1.512640 2.538248 2.913830 3.472190 2.210601 22 H 2.158892 3.298687 3.859334 4.315397 2.507835 23 H 2.149578 3.279722 3.470566 3.787276 2.588944 16 17 18 19 20 16 H 0.000000 17 H 2.487725 0.000000 18 C 2.210612 3.472130 0.000000 19 H 2.507850 4.315418 1.106605 0.000000 20 H 2.588945 3.786967 1.109265 1.762553 0.000000 21 C 3.518566 3.992193 1.543249 2.188801 2.178859 22 H 4.184428 4.943125 2.188801 2.310885 2.893702 23 H 4.215341 4.480596 2.178858 2.893500 2.278927 21 22 23 21 C 0.000000 22 H 1.106609 0.000000 23 H 1.109268 1.762550 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): 1.9634934 1.0897602 1.0012089 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 382.5416920260 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= 0.000018 0.000000 -0.000153 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173287808078E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.94D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.55D-04 Max=5.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.90D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.35D-06 Max=7.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=2.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.69D-08 Max=4.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.14D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.70D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002322578 -0.000000549 -0.001008343 2 6 -0.030730500 -0.018566344 0.026386911 3 6 -0.030728555 0.018563500 0.026402480 4 1 -0.000198740 -0.000000086 -0.000148079 5 1 0.003037650 0.001940031 -0.002581878 6 1 0.003034386 -0.001938162 -0.002578092 7 1 -0.000030142 -0.000000086 -0.000045031 8 8 -0.000150244 -0.001449508 -0.001978618 9 8 -0.000153652 0.001449616 -0.001980112 10 6 0.003406342 0.010449659 0.007916028 11 6 0.030330345 0.008579914 -0.030989045 12 6 0.030331210 -0.008576525 -0.031004305 13 6 0.003403627 -0.010452710 0.007906573 14 1 -0.002461218 -0.000604208 0.000906785 15 1 0.000033046 0.000206941 0.000162851 16 1 0.000031704 -0.000206958 0.000163179 17 1 -0.002460831 0.000605362 0.000906393 18 6 -0.001777750 0.000214696 0.000293213 19 1 -0.000748376 -0.000140809 -0.000124973 20 1 0.000340219 0.000227180 0.000613175 21 6 -0.001777463 -0.000214436 0.000292901 22 1 -0.000748278 0.000141067 -0.000125071 23 1 0.000339797 -0.000227585 0.000613060 ------------------------------------------------------------------- Cartesian Forces: Max 0.031004305 RMS 0.010986217 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 = 0.000017664 at pt 28 Maximum DWI gradient std dev = 0.006642904 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 0.77356 # 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 2.362505 -0.000120 0.322432 2 6 0 0.533999 -0.730222 -0.915747 3 6 0 0.533954 0.730494 -0.915412 4 1 0 3.408065 -0.000132 -0.010927 5 1 0 0.317018 -1.381573 -1.749224 6 1 0 0.317198 1.382029 -1.748844 7 1 0 2.198997 -0.000290 1.408233 8 8 0 1.711385 1.162500 -0.250357 9 8 0 1.711248 -1.162532 -0.250691 10 6 0 -0.632571 -0.683822 1.461827 11 6 0 -0.979289 -1.342463 0.234919 12 6 0 -0.978587 1.342340 0.235461 13 6 0 -0.632252 0.682979 1.462146 14 1 0 -0.222660 -1.261486 2.284039 15 1 0 -0.872930 -2.426873 0.186856 16 1 0 -0.871913 2.426766 0.188051 17 1 0 -0.222120 1.260085 2.284630 18 6 0 -2.121802 0.772092 -0.577669 19 1 0 -2.070541 1.155436 -1.614767 20 1 0 -3.086289 1.141143 -0.174589 21 6 0 -2.122052 -0.771303 -0.578155 22 1 0 -2.070618 -1.154008 -1.615484 23 1 0 -3.086787 -1.140291 -0.175601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.325849 0.000000 3 C 2.325866 1.460715 0.000000 4 H 1.097417 3.100321 3.100391 0.000000 5 H 3.222451 1.079825 2.281037 3.805868 0.000000 6 H 3.222391 2.280933 1.079856 3.805810 2.763602 7 H 1.098043 2.950577 2.950549 1.864366 3.926745 8 O 1.450424 2.326237 1.419602 2.070692 3.265451 9 O 1.450451 1.419545 2.326246 2.070712 2.058508 10 C 3.276606 2.648754 3.002056 4.354673 3.420442 11 C 3.602379 1.997226 2.812529 4.594689 2.370393 12 C 3.601757 2.812242 1.996659 4.594089 3.610715 13 C 3.276300 3.001942 2.648600 4.354394 3.934004 14 H 3.481670 3.330677 3.844079 4.476612 4.070981 15 H 4.046671 2.464509 3.628124 4.924947 2.501406 16 H 4.045898 3.627882 2.464028 4.924190 4.435092 17 H 3.481181 3.843885 3.330524 4.476156 4.851907 18 C 4.638481 3.069938 2.677470 5.612215 3.458129 19 H 4.973927 3.290587 2.730031 5.824326 3.486392 20 H 5.589174 4.142198 3.718012 6.595903 4.519521 21 C 4.638646 2.677735 3.069773 5.612366 2.773607 22 H 4.973887 2.730065 3.290174 5.824260 2.402181 23 H 5.589527 3.718341 4.142091 6.596225 3.757711 6 7 8 9 10 6 H 0.000000 7 H 3.926718 0.000000 8 O 2.058498 2.083451 0.000000 9 O 3.265368 2.083443 2.325031 0.000000 10 C 3.934236 2.913394 3.440147 2.942001 0.000000 11 C 3.610963 3.644118 3.708107 2.739924 1.435035 12 C 2.370253 3.643500 2.739400 3.707551 2.393540 13 C 3.420612 2.913029 2.941980 3.439726 1.366801 14 H 4.852192 2.867417 4.004923 3.189773 1.085244 15 H 4.435208 4.100829 4.444483 2.909979 2.172913 16 H 2.501404 4.099993 2.909296 4.443903 3.369800 17 H 4.071197 2.866780 3.189691 4.004352 2.150406 18 C 2.773517 4.817643 3.866895 4.306037 2.914968 19 H 2.402211 5.357536 4.020526 4.640647 3.862132 20 H 3.757663 5.634044 4.798320 5.322506 3.468298 21 C 3.457932 4.817849 4.306076 3.867102 2.527397 22 H 3.485819 5.357569 4.640402 4.020602 3.429125 23 H 4.519325 5.634505 5.322677 4.798673 2.985416 11 12 13 14 15 11 C 0.000000 12 C 2.684803 0.000000 13 C 2.393520 1.435083 0.000000 14 H 2.185849 3.398236 2.150399 0.000000 15 H 1.090673 3.771006 3.369787 2.485790 0.000000 16 H 3.771050 1.090692 2.172914 4.291609 4.853639 17 H 3.398217 2.185887 1.085237 2.521571 4.291604 18 C 2.537120 1.514366 2.527360 3.991435 3.518175 19 H 3.294187 2.156534 3.429182 4.945388 4.184860 20 H 3.282597 2.156625 2.985150 4.474131 4.214302 21 C 1.514338 2.537119 2.915008 3.469888 2.210534 22 H 2.156503 3.293977 3.862024 4.316570 2.510592 23 H 2.156605 3.282824 3.468612 3.777266 2.586084 16 17 18 19 20 16 H 0.000000 17 H 2.485764 0.000000 18 C 2.210542 3.469825 0.000000 19 H 2.510606 4.316586 1.106866 0.000000 20 H 2.586078 3.776953 1.108561 1.762402 0.000000 21 C 3.518177 3.991468 1.543395 2.188502 2.179465 22 H 4.184684 4.945269 2.188502 2.309444 2.894043 23 H 4.214476 4.474467 2.179464 2.893841 2.281434 21 22 23 21 C 0.000000 22 H 1.106870 0.000000 23 H 1.108564 1.762399 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): 1.9668054 1.0926769 1.0035357 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 382.6913609953 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000006 0.000000 -0.000113 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.250466640224E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.41D-06 Max=6.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.44D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.34D-08 Max=3.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.07D-09 Max=5.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003111653 -0.000000870 -0.001270026 2 6 -0.036736143 -0.020587323 0.031568214 3 6 -0.036730744 0.020582317 0.031583749 4 1 -0.000264084 -0.000000103 -0.000191115 5 1 0.003347240 0.002416179 -0.002670768 6 1 0.003343638 -0.002414090 -0.002666721 7 1 -0.000044635 -0.000000091 -0.000055197 8 8 -0.000626145 -0.001819270 -0.002360752 9 8 -0.000629372 0.001819279 -0.002362076 10 6 0.003724178 0.009907375 0.008218331 11 6 0.037042536 0.010715352 -0.036072732 12 6 0.037039542 -0.010710290 -0.036087854 13 6 0.003722242 -0.009910103 0.008207667 14 1 -0.003054032 -0.000769968 0.001065313 15 1 0.000141696 0.000309069 0.000090142 16 1 0.000139708 -0.000309002 0.000090862 17 1 -0.003053515 0.000771412 0.001064820 18 6 -0.001671538 0.000167254 0.000204875 19 1 -0.000990579 -0.000179345 -0.000156051 20 1 0.000537224 0.000331141 0.000875602 21 6 -0.001671748 -0.000166935 0.000204577 22 1 -0.000990431 0.000179766 -0.000156232 23 1 0.000536615 -0.000331755 0.000875372 ------------------------------------------------------------------- Cartesian Forces: Max 0.037042536 RMS 0.012958783 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 = 0.000015455 at pt 45 Maximum DWI gradient std dev = 0.004610672 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.03139 # 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 2.361336 -0.000120 0.321969 2 6 0 0.520937 -0.737235 -0.904466 3 6 0 0.520896 0.737505 -0.904126 4 1 0 3.406880 -0.000133 -0.011768 5 1 0 0.330408 -1.371489 -1.760066 6 1 0 0.330573 1.371954 -1.759669 7 1 0 2.198785 -0.000291 1.407994 8 8 0 1.711148 1.162001 -0.250986 9 8 0 1.711009 -1.162033 -0.251320 10 6 0 -0.631308 -0.680644 1.464532 11 6 0 -0.965974 -1.338568 0.222237 12 6 0 -0.965273 1.338447 0.222774 13 6 0 -0.630990 0.679800 1.464848 14 1 0 -0.235788 -1.264886 2.288575 15 1 0 -0.872046 -2.425503 0.186956 16 1 0 -0.871039 2.425398 0.188154 17 1 0 -0.235245 1.263491 2.289164 18 6 0 -2.122299 0.772134 -0.577621 19 1 0 -2.074947 1.154679 -1.615429 20 1 0 -3.083722 1.142667 -0.170535 21 6 0 -2.122549 -0.771346 -0.578107 22 1 0 -2.075023 -1.153250 -1.616147 23 1 0 -3.084221 -1.141819 -0.171548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.331211 0.000000 3 C 2.331227 1.474740 0.000000 4 H 1.097517 3.109485 3.109553 0.000000 5 H 3.215617 1.081957 2.284026 3.794977 0.000000 6 H 3.215556 2.283920 1.081990 3.794924 2.743443 7 H 1.098123 2.950548 2.950518 1.864193 3.925255 8 O 1.449671 2.334681 1.422494 2.069611 3.256123 9 O 1.449699 1.422436 2.334688 2.069632 2.055784 10 C 3.274826 2.634962 2.991532 4.353105 3.435142 11 C 3.587809 1.960093 2.790977 4.579085 2.368800 12 C 3.587189 2.790689 1.959524 4.578486 3.599194 13 C 3.274519 2.991416 2.634807 4.352826 3.941084 14 H 3.494599 3.323637 3.843889 4.490012 4.089430 15 H 4.044190 2.445783 3.624275 4.922512 2.519471 16 H 4.043425 3.624039 2.445310 4.921764 4.433440 17 H 3.494109 3.843694 3.323479 4.489555 4.864087 18 C 4.637738 3.061327 2.663509 5.611453 3.465410 19 H 4.976713 3.289897 2.723671 5.827157 3.491157 20 H 5.585443 4.131132 3.700754 6.592353 4.528120 21 C 4.637904 2.663775 3.061163 5.611604 2.788225 22 H 4.976673 2.723705 3.289486 5.827090 2.419594 23 H 5.585797 3.701085 4.131029 6.592676 3.773040 6 7 8 9 10 6 H 0.000000 7 H 3.925222 0.000000 8 O 2.055771 2.083489 0.000000 9 O 3.256042 2.083481 2.324034 0.000000 10 C 3.941300 2.911273 3.438814 2.943185 0.000000 11 C 3.599432 3.634928 3.693746 2.724272 1.445047 12 C 2.368633 3.634313 2.723749 3.693190 2.393788 13 C 3.435286 2.910908 2.943163 3.438392 1.360445 14 H 4.864357 2.881279 4.016181 3.201822 1.084814 15 H 4.433545 4.099097 4.442395 2.908714 2.175934 16 H 2.519450 4.098267 2.908041 4.441820 3.366617 17 H 4.089617 2.880643 3.201735 4.015611 2.148614 18 C 2.788118 4.817787 3.867040 4.306010 2.916163 19 H 2.419615 5.360955 4.024459 4.643427 3.865057 20 H 3.772973 5.630541 4.795583 5.320490 3.465868 21 C 3.465203 4.817993 4.306050 3.867247 2.530692 22 H 3.490579 5.360987 4.643182 4.024533 3.434859 23 H 4.527914 5.631003 5.320663 4.795937 2.984329 11 12 13 14 15 11 C 0.000000 12 C 2.677015 0.000000 13 C 2.393764 1.445097 0.000000 14 H 2.192796 3.402503 2.148608 0.000000 15 H 1.091557 3.765275 3.366605 2.483679 0.000000 16 H 3.765317 1.091578 2.175932 4.293426 4.850901 17 H 3.402479 2.192836 1.084807 2.528376 4.293422 18 C 2.536124 1.516592 2.530653 3.990420 3.517470 19 H 3.289851 2.155026 3.434913 4.947530 4.184886 20 H 3.285674 2.163526 2.984060 4.467019 4.213211 21 C 1.516561 2.536123 2.916202 3.467177 2.210275 22 H 2.154992 3.289639 3.864949 4.317651 2.513357 23 H 2.163504 3.285901 3.466184 3.765757 2.582652 16 17 18 19 20 16 H 0.000000 17 H 2.483647 0.000000 18 C 2.210282 3.467111 0.000000 19 H 2.513371 4.317661 1.107081 0.000000 20 H 2.582638 3.765440 1.107857 1.762240 0.000000 21 C 3.517471 3.990454 1.543480 2.188121 2.180232 22 H 4.184710 4.947411 2.188121 2.307929 2.894565 23 H 4.213383 4.467358 2.180231 2.894362 2.284486 21 22 23 21 C 0.000000 22 H 1.107085 0.000000 23 H 1.107860 1.762238 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): 1.9704874 1.0958221 1.0059939 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 382.8690701769 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000033 0.000000 -0.000069 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337401784028E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.80D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.54D-04 Max=4.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=3.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.71D-06 Max=5.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.82D-07 Max=9.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.40D-09 Max=3.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003835794 -0.000001259 -0.001478533 2 6 -0.040442519 -0.020816044 0.034861520 3 6 -0.040431892 0.020808393 0.034874706 4 1 -0.000324706 -0.000000130 -0.000226933 5 1 0.003309392 0.002755545 -0.002431122 6 1 0.003305467 -0.002753147 -0.002427046 7 1 -0.000061150 -0.000000087 -0.000063496 8 8 -0.001315900 -0.002106003 -0.002594428 9 8 -0.001318750 0.002105830 -0.002595402 10 6 0.003718193 0.008407142 0.007616493 11 6 0.041703853 0.012348063 -0.038682530 12 6 0.041694892 -0.012341102 -0.038695164 13 6 0.003717372 -0.008409008 0.007605342 14 1 -0.003491572 -0.000889526 0.001127682 15 1 0.000304877 0.000422956 -0.000043383 16 1 0.000302441 -0.000422806 -0.000042455 17 1 -0.003490889 0.000891224 0.001127100 18 6 -0.001219613 0.000088037 0.000056098 19 1 -0.001209803 -0.000197419 -0.000170943 20 1 0.000758365 0.000427376 0.001149076 21 6 -0.001220214 -0.000087787 0.000055831 22 1 -0.001209677 0.000197988 -0.000171224 23 1 0.000757625 -0.000428234 0.001148810 ------------------------------------------------------------------- Cartesian Forces: Max 0.041703853 RMS 0.014121722 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 = 0.000011429 at pt 45 Maximum DWI gradient std dev = 0.003374281 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.28922 # 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 2.360015 -0.000120 0.321474 2 6 0 0.507746 -0.743725 -0.893033 3 6 0 0.507708 0.743992 -0.892690 4 1 0 3.405544 -0.000133 -0.012683 5 1 0 0.342416 -1.360909 -1.768939 6 1 0 0.342566 1.361383 -1.768527 7 1 0 2.198519 -0.000291 1.407742 8 8 0 1.710741 1.161472 -0.251619 9 8 0 1.710602 -1.161504 -0.251953 10 6 0 -0.630155 -0.678198 1.466797 11 6 0 -0.952218 -1.334452 0.209753 12 6 0 -0.951522 1.334334 0.210287 13 6 0 -0.629837 0.677354 1.467108 14 1 0 -0.249570 -1.268462 2.292939 15 1 0 -0.870533 -2.423777 0.186482 16 1 0 -0.869535 2.423673 0.187684 17 1 0 -0.249024 1.267074 2.293525 18 6 0 -2.122583 0.772147 -0.577626 19 1 0 -2.079876 1.153937 -1.616085 20 1 0 -3.080453 1.144439 -0.165685 21 6 0 -2.122834 -0.771359 -0.578112 22 1 0 -2.079951 -1.152505 -1.616804 23 1 0 -3.080956 -1.143594 -0.166698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.336423 0.000000 3 C 2.336436 1.487716 0.000000 4 H 1.097630 3.118522 3.118587 0.000000 5 H 3.208158 1.084188 2.285988 3.784032 0.000000 6 H 3.208098 2.285881 1.084221 3.783986 2.722292 7 H 1.098207 2.950419 2.950387 1.864005 3.922716 8 O 1.448892 2.342730 1.425675 2.068520 3.246071 9 O 1.448920 1.425617 2.342735 2.068541 2.052545 10 C 3.273022 2.620669 2.980693 4.351494 3.447024 11 C 3.572648 1.922652 2.768880 4.562892 2.364741 12 C 3.572031 2.768592 1.922086 4.562296 3.585519 13 C 3.272715 2.980574 2.620515 4.351215 3.946111 14 H 3.507891 3.316518 3.843393 4.503822 4.105831 15 H 4.040888 2.426434 3.619243 4.919203 2.534681 16 H 4.040132 3.619013 2.425971 4.918464 4.429476 17 H 3.507400 3.843197 3.316357 4.503363 4.874394 18 C 4.636644 3.052209 2.649244 5.610327 3.470645 19 H 4.979820 3.289333 2.717894 5.830318 3.495041 20 H 5.580863 4.119389 3.682906 6.587990 4.534670 21 C 4.636809 2.649507 3.052048 5.610478 2.800553 22 H 4.979780 2.717926 3.288925 5.830251 2.436071 23 H 5.581219 3.683237 4.119290 6.588316 3.786011 6 7 8 9 10 6 H 0.000000 7 H 3.922678 0.000000 8 O 2.052529 2.083530 0.000000 9 O 3.245994 2.083523 2.322976 0.000000 10 C 3.946314 2.909372 3.437605 2.943948 0.000000 11 C 3.585748 3.625232 3.678839 2.708080 1.454150 12 C 2.364551 3.624622 2.707560 3.678284 2.394238 13 C 3.447144 2.909008 2.943926 3.437183 1.355551 14 H 4.874650 2.895682 4.027676 3.214061 1.084329 15 H 4.429572 4.096809 4.439473 2.906513 2.178081 16 H 2.534642 4.095986 2.905850 4.438905 3.363782 17 H 4.105988 2.895046 3.213968 4.027106 2.147748 18 C 2.800429 4.817704 3.866811 4.305622 2.917277 19 H 2.436083 5.364740 4.028722 4.646487 3.868147 20 H 3.785925 5.626156 4.791995 5.317802 3.462796 21 C 3.470428 4.817910 4.305662 3.867017 2.533460 22 H 3.494459 5.364773 4.646242 4.028795 3.440272 23 H 4.534453 5.626621 5.317979 4.792349 2.981832 11 12 13 14 15 11 C 0.000000 12 C 2.668786 0.000000 13 C 2.394209 1.454202 0.000000 14 H 2.199484 3.406570 2.147742 0.000000 15 H 1.092631 3.759059 3.363770 2.481433 0.000000 16 H 3.759099 1.092653 2.178075 4.295150 4.847450 17 H 3.406542 2.199525 1.084322 2.535536 4.295147 18 C 2.535248 1.519291 2.533420 3.989036 3.516451 19 H 3.285936 2.154381 3.440323 4.949596 4.184710 20 H 3.288653 2.170199 2.981560 4.458791 4.211880 21 C 1.519259 2.535249 2.917316 3.463981 2.209830 22 H 2.154344 3.285724 3.868039 4.318545 2.516081 23 H 2.170177 3.288880 3.463114 3.752620 2.578677 16 17 18 19 20 16 H 0.000000 17 H 2.481395 0.000000 18 C 2.209833 3.463912 0.000000 19 H 2.516095 4.318550 1.107241 0.000000 20 H 2.578656 3.752299 1.107164 1.762074 0.000000 21 C 3.516451 3.989069 1.543506 2.187692 2.181149 22 H 4.184535 4.949478 2.187692 2.306442 2.895290 23 H 4.212049 4.459132 2.181147 2.895087 2.288033 21 22 23 21 C 0.000000 22 H 1.107245 0.000000 23 H 1.107167 1.762071 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): 1.9745833 1.0992135 1.0086016 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 383.0776856231 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000063 0.000000 -0.000024 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.429704733939E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.05D-08 Max=8.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.42D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004485346 -0.000001649 -0.001637481 2 6 -0.042377261 -0.019982446 0.036730926 3 6 -0.042360459 0.019971818 0.036740137 4 1 -0.000380235 -0.000000162 -0.000256691 5 1 0.003035640 0.002961868 -0.002020341 6 1 0.003031580 -0.002959225 -0.002016511 7 1 -0.000079674 -0.000000075 -0.000070217 8 8 -0.002149549 -0.002322047 -0.002715517 9 8 -0.002152205 0.002321586 -0.002716088 10 6 0.003529313 0.006707583 0.006547468 11 6 0.044696996 0.013489644 -0.039613959 12 6 0.044680434 -0.013480390 -0.039622271 13 6 0.003529554 -0.006708336 0.006536404 14 1 -0.003807052 -0.000968387 0.001118229 15 1 0.000496980 0.000530144 -0.000207453 16 1 0.000494215 -0.000529874 -0.000206407 17 1 -0.003806195 0.000970294 0.001117578 18 6 -0.000533996 0.000000468 -0.000100220 19 1 -0.001398428 -0.000194510 -0.000169251 20 1 0.000984813 0.000506522 0.001415991 21 6 -0.000534751 -0.000000384 -0.000100463 22 1 -0.001398398 0.000195206 -0.000169640 23 1 0.000984023 -0.000507649 0.001415775 ------------------------------------------------------------------- Cartesian Forces: Max 0.044696996 RMS 0.014710955 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 = 0.000008361 at pt 45 Maximum DWI gradient std dev = 0.002542907 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.54706 # 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 2.358536 -0.000121 0.320948 2 6 0 0.494490 -0.749700 -0.881475 3 6 0 0.494459 0.749964 -0.881130 4 1 0 3.404045 -0.000134 -0.013677 5 1 0 0.352852 -1.349998 -1.775886 6 1 0 0.352987 1.350482 -1.775460 7 1 0 2.198188 -0.000291 1.407474 8 8 0 1.710139 1.160913 -0.252255 9 8 0 1.709999 -1.160945 -0.252589 10 6 0 -0.629106 -0.676331 1.468636 11 6 0 -0.938080 -1.330152 0.197473 12 6 0 -0.937391 1.330037 0.198004 13 6 0 -0.628787 0.675487 1.468945 14 1 0 -0.264006 -1.272181 2.297064 15 1 0 -0.868327 -2.421718 0.185398 16 1 0 -0.867339 2.421615 0.186604 17 1 0 -0.263456 1.270800 2.297648 18 6 0 -2.122623 0.772133 -0.577677 19 1 0 -2.085322 1.153258 -1.616694 20 1 0 -3.076441 1.146423 -0.159994 21 6 0 -2.122874 -0.771345 -0.578163 22 1 0 -2.085397 -1.151824 -1.617415 23 1 0 -3.076946 -1.145583 -0.161009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.341443 0.000000 3 C 2.341452 1.499664 0.000000 4 H 1.097754 3.127368 3.127429 0.000000 5 H 3.200258 1.086458 2.287025 3.773234 0.000000 6 H 3.200200 2.286919 1.086491 3.773194 2.700480 7 H 1.098294 2.950167 2.950132 1.863803 3.919279 8 O 1.448095 2.350354 1.429069 2.067431 3.235483 9 O 1.448122 1.429014 2.350356 2.067451 2.048907 10 C 3.271155 2.605930 2.969531 4.349805 3.456153 11 C 3.556952 1.885023 2.746349 4.546162 2.358187 12 C 3.556342 2.746064 1.884465 4.545572 3.569812 13 C 3.270848 2.969408 2.605778 4.349525 3.949067 14 H 3.521490 3.309291 3.842558 4.517989 4.120132 15 H 4.036725 2.406477 3.613064 4.914963 2.546859 16 H 4.035979 3.612840 2.406027 4.914235 4.423267 17 H 3.520998 3.842359 3.309128 4.517528 4.882837 18 C 4.635158 3.042623 2.634710 5.608793 3.473777 19 H 4.983233 3.288956 2.712743 5.833792 3.498046 20 H 5.575378 4.106990 3.664497 6.582758 4.539083 21 C 4.635323 2.634969 3.042466 5.608944 2.810444 22 H 4.983193 2.712772 3.288552 5.833725 2.451417 23 H 5.575736 3.664827 4.106897 6.583085 3.796463 6 7 8 9 10 6 H 0.000000 7 H 3.919237 0.000000 8 O 2.048890 2.083575 0.000000 9 O 3.235410 2.083568 2.321858 0.000000 10 C 3.949257 2.907638 3.436422 2.944296 0.000000 11 C 3.570031 3.615081 3.663431 2.691377 1.462465 12 C 2.357976 3.614476 2.690864 3.662881 2.394798 13 C 3.456249 2.907274 2.944273 3.435998 1.351818 14 H 4.883082 2.910579 4.039334 3.226422 1.083802 15 H 4.423354 4.093933 4.435681 2.903299 2.179519 16 H 2.546805 4.093117 2.902647 4.435121 3.361195 17 H 4.120262 2.909944 3.226322 4.038764 2.147621 18 C 2.810306 4.817351 3.866150 4.304819 2.918226 19 H 2.451419 5.368866 4.033271 4.649815 3.871334 20 H 3.796359 5.620820 4.787491 5.314370 3.458948 21 C 3.473551 4.817557 4.304860 3.866355 2.535697 22 H 3.497461 5.368899 4.649571 4.033344 3.445372 23 H 4.538858 5.621287 5.314549 4.787846 2.977896 11 12 13 14 15 11 C 0.000000 12 C 2.660190 0.000000 13 C 2.394763 1.462519 0.000000 14 H 2.205906 3.410430 2.147616 0.000000 15 H 1.093859 3.752412 3.361183 2.479067 0.000000 16 H 3.752450 1.093882 2.179511 4.296764 4.843333 17 H 3.410397 2.205946 1.083796 2.542981 4.296761 18 C 2.534483 1.522404 2.535655 3.987206 3.515143 19 H 3.282483 2.154560 3.445421 4.951510 4.184384 20 H 3.291473 2.176560 2.977622 4.449334 4.210308 21 C 1.522371 2.534485 2.918264 3.460225 2.209218 22 H 2.154519 3.282271 3.871226 4.319155 2.518735 23 H 2.176539 3.291699 3.459266 3.737751 2.574203 16 17 18 19 20 16 H 0.000000 17 H 2.479023 0.000000 18 C 2.209219 3.460154 0.000000 19 H 2.518748 4.319153 1.107341 0.000000 20 H 2.574174 3.737427 1.106490 1.761913 0.000000 21 C 3.515142 3.987239 1.543478 2.187248 2.182198 22 H 4.184210 4.951393 2.187248 2.305083 2.896236 23 H 4.210474 4.449677 2.182196 2.896033 2.292006 21 22 23 21 C 0.000000 22 H 1.107345 0.000000 23 H 1.106493 1.761910 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): 1.9791030 1.1028594 1.0113698 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 383.3185107535 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000096 0.000000 0.000019 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.524248500545E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.50D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.46D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.92D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.61D-09 Max=1.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005056987 -0.000002030 -0.001751343 2 6 -0.042898848 -0.018552358 0.037471224 3 6 -0.042875325 0.018538556 0.037475276 4 1 -0.000430701 -0.000000208 -0.000281525 5 1 0.002618491 0.003051159 -0.001546803 6 1 0.002614536 -0.003048406 -0.001543462 7 1 -0.000100122 -0.000000057 -0.000075650 8 8 -0.003066297 -0.002475620 -0.002750697 9 8 -0.003069003 0.002474737 -0.002750810 10 6 0.003241365 0.005164277 0.005285398 11 6 0.046283856 0.014150994 -0.039360690 12 6 0.046258443 -0.014138965 -0.039363209 13 6 0.003242391 -0.005163822 0.005274895 14 1 -0.004025716 -0.001012480 0.001056915 15 1 0.000697452 0.000618161 -0.000377970 16 1 0.000694429 -0.000617728 -0.000376843 17 1 -0.004024683 0.001014551 0.001056233 18 6 0.000297136 -0.000082087 -0.000231619 19 1 -0.001551432 -0.000172929 -0.000151692 20 1 0.001203387 0.000563799 0.001663249 21 6 0.000296548 0.000081941 -0.000231861 22 1 -0.001551561 0.000173727 -0.000152194 23 1 0.001202640 -0.000565211 0.001663177 ------------------------------------------------------------------- Cartesian Forces: Max 0.046283856 RMS 0.014867136 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 = 0.000006537 at pt 45 Maximum DWI gradient std dev = 0.002017051 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.80490 # 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 2.356889 -0.000122 0.320392 2 6 0 0.481235 -0.755187 -0.869821 3 6 0 0.481212 0.755446 -0.869475 4 1 0 3.402367 -0.000135 -0.014757 5 1 0 0.361619 -1.338890 -1.781040 6 1 0 0.361740 1.339383 -1.780602 7 1 0 2.197776 -0.000291 1.407188 8 8 0 1.709317 1.160324 -0.252892 9 8 0 1.709177 -1.160357 -0.253227 10 6 0 -0.628154 -0.674908 1.470075 11 6 0 -0.923617 -1.325711 0.185396 12 6 0 -0.922937 1.325599 0.185928 13 6 0 -0.627835 0.674064 1.470380 14 1 0 -0.279124 -1.276016 2.300901 15 1 0 -0.865384 -2.419368 0.183698 16 1 0 -0.864408 2.419266 0.184908 17 1 0 -0.278570 1.274643 2.301483 18 6 0 -2.122391 0.772096 -0.577763 19 1 0 -2.091275 1.152689 -1.617217 20 1 0 -3.071647 1.148581 -0.153427 21 6 0 -2.122642 -0.771307 -0.578249 22 1 0 -2.091352 -1.151251 -1.617940 23 1 0 -3.072155 -1.147746 -0.154441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.346233 0.000000 3 C 2.346237 1.510633 0.000000 4 H 1.097884 3.135961 3.136015 0.000000 5 H 3.192087 1.088732 2.287246 3.762734 0.000000 6 H 3.192032 2.287144 1.088765 3.762702 2.678273 7 H 1.098382 2.949771 2.949733 1.863590 3.915114 8 O 1.447287 2.357535 1.432600 2.066347 3.224530 9 O 1.447313 1.432548 2.357533 2.066367 2.044994 10 C 3.269188 2.590811 2.958057 4.348004 3.462697 11 C 3.540781 1.847319 2.723510 4.528946 2.349229 12 C 3.540180 2.723229 1.846777 4.528366 3.552260 13 C 3.268880 2.957927 2.590662 4.347724 3.950030 14 H 3.535377 3.301952 3.841384 4.532496 4.132402 15 H 4.031684 2.385955 3.605819 4.909762 2.556005 16 H 4.030949 3.605602 2.385522 4.909047 4.414955 17 H 3.534882 3.841182 3.301789 4.532033 4.889518 18 C 4.633244 3.032615 2.619947 5.606805 3.474830 19 H 4.986929 3.288829 2.708248 5.837549 3.500213 20 H 5.568934 4.093961 3.645557 6.576597 4.541360 21 C 4.633409 2.620200 3.032464 5.606955 2.817873 22 H 4.986890 2.708274 3.288430 5.837483 2.465537 23 H 5.569293 3.645881 4.093877 6.576926 3.804361 6 7 8 9 10 6 H 0.000000 7 H 3.915068 0.000000 8 O 2.044975 2.083623 0.000000 9 O 3.224463 2.083616 2.320681 0.000000 10 C 3.950210 2.906018 3.435180 2.944239 0.000000 11 C 3.552466 3.604526 3.647576 2.674198 1.470117 12 C 2.349005 3.603930 2.673694 3.647034 2.395404 13 C 3.462773 2.905655 2.944214 3.434756 1.348972 14 H 4.889754 2.925958 4.051113 3.238871 1.083248 15 H 4.415033 4.090453 4.431015 2.899030 2.180409 16 H 2.555938 4.089646 2.898390 4.430463 3.358777 17 H 4.132506 2.925323 3.238765 4.050544 2.148068 18 C 2.817720 4.816685 3.865003 4.303558 2.918938 19 H 2.465529 5.373300 4.038062 4.653395 3.874559 20 H 3.804241 5.614468 4.782013 5.310125 3.454204 21 C 3.474597 4.816891 4.303599 3.865208 2.537404 22 H 3.499625 5.373334 4.653152 4.038136 3.450172 23 H 4.541129 5.614937 5.310307 4.782369 2.972503 11 12 13 14 15 11 C 0.000000 12 C 2.651310 0.000000 13 C 2.395364 1.470170 0.000000 14 H 2.212058 3.414090 2.148064 0.000000 15 H 1.095208 3.745410 3.358765 2.476591 0.000000 16 H 3.745445 1.095232 2.180399 4.298267 4.838634 17 H 3.414051 2.212098 1.083242 2.550660 4.298265 18 C 2.533823 1.525870 2.537360 3.984859 3.513592 19 H 3.279528 2.155515 3.450217 4.953196 4.183980 20 H 3.294078 2.182534 2.972227 4.438534 4.208504 21 C 1.525836 2.533826 2.918977 3.455834 2.208475 22 H 2.155472 3.279317 3.874452 4.319381 2.521312 23 H 2.182516 3.294303 3.454524 3.721046 2.569280 16 17 18 19 20 16 H 0.000000 17 H 2.476541 0.000000 18 C 2.208474 3.455760 0.000000 19 H 2.521325 4.319373 1.107377 0.000000 20 H 2.569244 3.720719 1.105843 1.761768 0.000000 21 C 3.513591 3.984892 1.543403 2.186824 2.183358 22 H 4.183808 4.953081 2.186823 2.303940 2.897413 23 H 4.208667 4.438879 2.183357 2.897212 2.296327 21 22 23 21 C 0.000000 22 H 1.107382 0.000000 23 H 1.105846 1.761765 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): 1.9840328 1.1067641 1.0143060 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 383.5919060721 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000129 0.000000 0.000059 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.618605397612E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.06D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.82D-09 Max=5.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005549448 -0.000002417 -0.001824521 2 6 -0.042219135 -0.016782751 0.037239530 3 6 -0.042188638 0.016765697 0.037237542 4 1 -0.000476028 -0.000000270 -0.000302161 5 1 0.002128734 0.003042469 -0.001079492 6 1 0.002125117 -0.003039769 -0.001076830 7 1 -0.000122279 -0.000000033 -0.000079999 8 8 -0.004013350 -0.002569989 -0.002717671 9 8 -0.004016375 0.002568531 -0.002717263 10 6 0.002896362 0.003889033 0.003983902 11 6 0.046614626 0.014338946 -0.038183536 12 6 0.046579472 -0.014323667 -0.038179108 13 6 0.002897800 -0.003887357 0.003974410 14 1 -0.004163316 -0.001026865 0.000958996 15 1 0.000890599 0.000678974 -0.000537506 16 1 0.000887353 -0.000678331 -0.000536303 17 1 -0.004162120 0.001029048 0.000958344 18 6 0.001206705 -0.000152627 -0.000320304 19 1 -0.001665502 -0.000136093 -0.000119695 20 1 0.001404602 0.000597105 0.001881197 21 6 0.001206663 0.000152217 -0.000320590 22 1 -0.001665845 0.000136965 -0.000120301 23 1 0.001404004 -0.000598815 0.001881358 ------------------------------------------------------------------- Cartesian Forces: Max 0.046614626 RMS 0.014661845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0010611342 Current lowest Hessian eigenvalue = 0.0005782875 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005584 at pt 67 Maximum DWI gradient std dev = 0.001685552 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.06274 # 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 2.355057 -0.000123 0.319805 2 6 0 0.468040 -0.760212 -0.858099 3 6 0 0.468028 0.760465 -0.857755 4 1 0 3.400486 -0.000136 -0.015935 5 1 0 0.368699 -1.327670 -1.784589 6 1 0 0.368808 1.328173 -1.784142 7 1 0 2.197268 -0.000292 1.406881 8 8 0 1.708250 1.159706 -0.253530 9 8 0 1.708109 -1.159739 -0.253864 10 6 0 -0.627296 -0.673817 1.471139 11 6 0 -0.908878 -1.321173 0.173525 12 6 0 -0.908210 1.321067 0.174060 13 6 0 -0.626976 0.672974 1.471441 14 1 0 -0.294997 -1.279955 2.304418 15 1 0 -0.861671 -2.416780 0.181393 16 1 0 -0.860708 2.416682 0.182608 17 1 0 -0.294438 1.278590 2.304997 18 6 0 -2.121857 0.772037 -0.577870 19 1 0 -2.097731 1.152268 -1.617612 20 1 0 -3.066024 1.150873 -0.145937 21 6 0 -2.122108 -0.771249 -0.578357 22 1 0 -2.097809 -1.150827 -1.618338 23 1 0 -3.066534 -1.150045 -0.146950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.350750 0.000000 3 C 2.350749 1.520677 0.000000 4 H 1.098018 3.144231 3.144278 0.000000 5 H 3.183783 1.090991 2.286743 3.752627 0.000000 6 H 3.183732 2.286647 1.091022 3.752603 2.655842 7 H 1.098467 2.949210 2.949168 1.863367 3.910380 8 O 1.446470 2.364257 1.436186 2.065272 3.213344 9 O 1.446495 1.436138 2.364248 2.065291 2.040916 10 C 3.267087 2.575378 2.946294 4.346062 3.466885 11 C 3.524180 1.809649 2.700487 4.511280 2.338046 12 C 3.523592 2.700212 1.809130 4.510714 3.533074 13 C 3.266779 2.946157 2.575237 4.345781 3.949137 14 H 3.549569 3.294521 3.839904 4.547369 4.142795 15 H 4.025758 2.364930 3.597612 4.903579 2.562237 16 H 4.025035 3.597402 2.364519 4.902877 4.404710 17 H 3.549073 3.839696 3.294361 4.546903 4.894595 18 C 4.630854 3.022232 2.604991 5.604310 3.473875 19 H 4.990883 3.289016 2.704443 5.841557 3.501607 20 H 5.561459 4.080323 3.626105 6.569435 4.541551 21 C 4.631019 2.605234 3.022088 5.604460 2.822892 22 H 4.990845 2.704464 3.288624 5.841492 2.478422 23 H 5.561819 3.626420 4.080249 6.569764 3.809757 6 7 8 9 10 6 H 0.000000 7 H 3.910334 0.000000 8 O 2.040897 2.083674 0.000000 9 O 3.213282 2.083667 2.319445 0.000000 10 C 3.949309 2.904466 3.433812 2.943785 0.000000 11 C 3.533267 3.593610 3.631322 2.656566 1.477213 12 C 2.337816 3.593025 2.656075 3.630791 2.396015 13 C 3.466943 2.904102 2.943759 3.433386 1.346792 14 H 4.894823 2.941852 4.063009 3.251414 1.082673 15 H 4.404779 4.086360 4.425483 2.893677 2.180893 16 H 2.562161 4.085562 2.893052 4.424942 3.356483 17 H 4.142875 2.941216 3.251300 4.062440 2.148956 18 C 2.822727 4.815658 3.863315 4.301788 2.919357 19 H 2.478404 5.378007 4.043052 4.657210 3.877777 20 H 3.809623 5.607019 4.775495 5.304991 3.448453 21 C 3.473636 4.815864 4.301830 3.863519 2.538580 22 H 3.501019 5.378044 4.656968 4.043127 3.454680 23 H 4.541315 5.607489 5.305175 4.775850 2.965618 11 12 13 14 15 11 C 0.000000 12 C 2.642240 0.000000 13 C 2.395971 1.477266 0.000000 14 H 2.217938 3.417568 2.148952 0.000000 15 H 1.096652 3.738144 3.356469 2.474010 0.000000 16 H 3.738176 1.096677 2.180880 4.299678 4.833462 17 H 3.417525 2.217975 1.082667 2.558546 4.299676 18 C 2.533267 1.529631 2.538535 3.981918 3.511852 19 H 3.277111 2.157207 3.454720 4.954582 4.183584 20 H 3.296414 2.188042 2.965342 4.426258 4.206479 21 C 1.529598 2.533271 2.919395 3.450725 2.207645 22 H 2.157162 3.276904 3.877671 4.319122 2.523827 23 H 2.188029 3.296636 3.448773 3.702364 2.563952 16 17 18 19 20 16 H 0.000000 17 H 2.473954 0.000000 18 C 2.207641 3.450649 0.000000 19 H 2.523838 4.319107 1.107349 0.000000 20 H 2.563910 3.702037 1.105231 1.761654 0.000000 21 C 3.511851 3.981952 1.543286 2.186450 2.184609 22 H 4.183413 4.954470 2.186449 2.303096 2.898833 23 H 4.206640 4.426605 2.184607 2.898634 2.300919 21 22 23 21 C 0.000000 22 H 1.107353 0.000000 23 H 1.105233 1.761651 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): 1.9893459 1.1109340 1.0174181 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 383.8979073087 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000163 0.000000 0.000096 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.710677399677E-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 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=7.72D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.09D-09 Max=5.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005960102 -0.000002820 -0.001860181 2 6 -0.040445512 -0.014802212 0.036097450 3 6 -0.040408165 0.014781995 0.036088851 4 1 -0.000515814 -0.000000346 -0.000318810 5 1 0.001619149 0.002953643 -0.000660612 6 1 0.001616067 -0.002951174 -0.000658755 7 1 -0.000145873 -0.000000005 -0.000083372 8 8 -0.004942132 -0.002604504 -0.002627310 9 8 -0.004945754 0.002602299 -0.002626301 10 6 0.002511611 0.002881313 0.002728203 11 6 0.045754934 0.014050775 -0.036199366 12 6 0.045709607 -0.014031881 -0.036187194 13 6 0.002513053 -0.002878431 0.002720175 14 1 -0.004227997 -0.001015175 0.000836220 15 1 0.001064098 0.000707134 -0.000673670 16 1 0.001060646 -0.000706239 -0.000672376 17 1 -0.004226660 0.001017411 0.000835667 18 6 0.002141950 -0.000207283 -0.000355893 19 1 -0.001738010 -0.000087609 -0.000075002 20 1 0.001580485 0.000605495 0.002061888 21 6 0.002142869 0.000206602 -0.000356283 22 1 -0.001738608 0.000088521 -0.000075699 23 1 0.001580155 -0.000607509 0.002062371 ------------------------------------------------------------------- Cartesian Forces: Max 0.045754934 RMS 0.014124299 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 = 0.000005273 at pt 29 Maximum DWI gradient std dev = 0.001487153 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.32059 # 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 2.353014 -0.000124 0.319185 2 6 0 0.454971 -0.764796 -0.846342 3 6 0 0.454972 0.765042 -0.846002 4 1 0 3.398368 -0.000138 -0.017227 5 1 0 0.374127 -1.316371 -1.786750 6 1 0 0.374225 1.316883 -1.786296 7 1 0 2.196638 -0.000291 1.406548 8 8 0 1.706906 1.159057 -0.254170 9 8 0 1.706764 -1.159091 -0.254503 10 6 0 -0.626530 -0.672975 1.471847 11 6 0 -0.893904 -1.316591 0.161869 12 6 0 -0.893253 1.316492 0.162409 13 6 0 -0.626211 0.672133 1.472147 14 1 0 -0.311754 -1.283997 2.307593 15 1 0 -0.857144 -2.414017 0.178498 16 1 0 -0.856195 2.413923 0.179718 17 1 0 -0.311190 1.282641 2.308171 18 6 0 -2.120986 0.771960 -0.577985 19 1 0 -2.104701 1.152040 -1.617832 20 1 0 -3.059502 1.153262 -0.137447 21 6 0 -2.121236 -0.771172 -0.578471 22 1 0 -2.104782 -1.150595 -1.618561 23 1 0 -3.060012 -1.152443 -0.138457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.354940 0.000000 3 C 2.354931 1.529838 0.000000 4 H 1.098153 3.152098 3.152134 0.000000 5 H 3.175446 1.093223 2.285568 3.742955 0.000000 6 H 3.175400 2.285481 1.093253 3.742939 2.633254 7 H 1.098550 2.948454 2.948409 1.863140 3.905222 8 O 1.445645 2.370490 1.439740 2.064200 3.202007 9 O 1.445670 1.439697 2.370472 2.064219 2.036771 10 C 3.264819 2.559703 2.934274 4.343946 3.468966 11 C 3.507179 1.772126 2.677399 4.493186 2.324869 12 C 3.506608 2.677134 1.771638 4.492638 3.512469 13 C 3.264511 2.934129 2.559572 4.343665 3.946547 14 H 3.564139 3.287057 3.838176 4.562685 4.151521 15 H 4.018929 2.343475 3.588546 4.896377 2.565746 16 H 4.018220 3.588344 2.343091 4.895691 4.392697 17 H 3.563640 3.837962 3.286901 4.562216 4.898254 18 C 4.627926 3.011509 2.589873 5.601237 3.470998 19 H 4.995071 3.289586 2.701373 5.845787 3.502310 20 H 5.552849 4.066078 3.606147 6.561164 4.539724 21 C 4.628090 2.590104 3.011374 5.601386 2.825600 22 H 4.995036 2.701388 3.289203 5.845724 2.490133 23 H 5.553209 3.606449 4.066015 6.561492 3.812749 6 7 8 9 10 6 H 0.000000 7 H 3.905175 0.000000 8 O 2.036752 2.083725 0.000000 9 O 3.201952 2.083719 2.318148 0.000000 10 C 3.946713 2.902937 3.432259 2.942933 0.000000 11 C 3.512646 3.582362 3.614710 2.638493 1.483837 12 C 2.324640 3.581790 2.638020 3.614196 2.396612 13 C 3.469010 2.902573 2.942906 3.431832 1.345108 14 H 4.898477 2.958346 4.075062 3.264101 1.082083 15 H 4.392756 4.081637 4.419097 2.887205 2.181093 16 H 2.565666 4.080850 2.886596 4.418567 3.354293 17 H 4.151581 2.957708 3.263981 4.074493 2.150188 18 C 2.825426 4.814210 3.861017 4.299449 2.919426 19 H 2.490106 5.382960 4.048206 4.661250 3.880952 20 H 3.812605 5.598358 4.767840 5.298864 3.441557 21 C 3.470755 4.814415 4.299491 3.861220 2.539211 22 H 3.501723 5.383000 4.661011 4.048284 3.458897 23 H 4.539485 5.598827 5.299050 4.768193 2.957162 11 12 13 14 15 11 C 0.000000 12 C 2.633083 0.000000 13 C 2.396562 1.483888 0.000000 14 H 2.223532 3.420892 2.150186 0.000000 15 H 1.098168 3.730719 3.354278 2.471324 0.000000 16 H 3.730747 1.098193 2.181078 4.301033 4.827941 17 H 3.420844 2.223564 1.082078 2.566639 4.301030 18 C 2.532816 1.533632 2.539165 3.978296 3.509988 19 H 3.275287 2.159609 3.458933 4.955593 4.183296 20 H 3.298420 2.192987 2.956888 4.412321 4.204245 21 C 1.533600 2.532822 2.919463 3.444791 2.206778 22 H 2.159563 3.275084 3.880849 4.318267 2.526313 23 H 2.192981 3.298637 3.441876 3.681494 2.558253 16 17 18 19 20 16 H 0.000000 17 H 2.471263 0.000000 18 C 2.206774 3.444713 0.000000 19 H 2.526322 4.318245 1.107253 0.000000 20 H 2.558206 3.681169 1.104661 1.761586 0.000000 21 C 3.509987 3.978331 1.543133 2.186158 2.185930 22 H 4.183129 4.955485 2.186156 2.302635 2.900507 23 H 4.204404 4.412669 2.185928 2.900312 2.305704 21 22 23 21 C 0.000000 22 H 1.107257 0.000000 23 H 1.104663 1.761583 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): 1.9950083 1.1153815 1.0207179 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 384.2366968764 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000198 0.000000 0.000130 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.798470307226E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.15D-05 Max=6.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.99D-06 Max=9.88D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.23D-07 Max=3.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.37D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.65D-09 Max=5.22D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006282130 -0.000003264 -0.001859338 2 6 -0.037613821 -0.012666081 0.034041606 3 6 -0.037570289 0.012643046 0.034026264 4 1 -0.000549145 -0.000000439 -0.000331090 5 1 0.001128685 0.002799054 -0.000315246 6 1 0.001126275 -0.002796976 -0.000314254 7 1 -0.000170664 0.000000027 -0.000085750 8 8 -0.005804292 -0.002575026 -0.002485451 9 8 -0.005808751 0.002571887 -0.002483747 10 6 0.002089990 0.002099784 0.001568822 11 6 0.043708822 0.013272516 -0.033441101 12 6 0.043653566 -0.013249865 -0.033420905 13 6 0.002091003 -0.002095726 0.001562713 14 1 -0.004221858 -0.000979113 0.000697927 15 1 0.001207577 0.000698715 -0.000777370 16 1 0.001203931 -0.000697545 -0.000775964 17 1 -0.004220417 0.000981335 0.000697558 18 6 0.003057847 -0.000243150 -0.000330261 19 1 -0.001765998 -0.000030965 -0.000019296 20 1 0.001723164 0.000588133 0.002197443 21 6 0.003060159 0.000242218 -0.000330828 22 1 -0.001766878 0.000031882 -0.000020059 23 1 0.001723226 -0.000590448 0.002198329 ------------------------------------------------------------------- Cartesian Forces: Max 0.043708822 RMS 0.013258163 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 = 0.000005380 at pt 29 Maximum DWI gradient std dev = 0.001401440 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.57844 # 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 2.350715 -0.000125 0.318523 2 6 0 0.442098 -0.768943 -0.834589 3 6 0 0.442117 0.769180 -0.834256 4 1 0 3.395962 -0.000140 -0.018661 5 1 0 0.377968 -1.304970 -1.787751 6 1 0 0.378057 1.305489 -1.787295 7 1 0 2.195850 -0.000291 1.406182 8 8 0 1.705240 1.158376 -0.254813 9 8 0 1.705096 -1.158411 -0.255147 10 6 0 -0.625866 -0.672317 1.472214 11 6 0 -0.878725 -1.312025 0.150444 12 6 0 -0.878095 1.311935 0.150992 13 6 0 -0.625546 0.671477 1.472512 14 1 0 -0.329615 -1.288154 2.310419 15 1 0 -0.851736 -2.411153 0.175018 16 1 0 -0.850804 2.411064 0.176245 17 1 0 -0.329045 1.286807 2.310995 18 6 0 -2.119727 0.771868 -0.578086 19 1 0 -2.112226 1.152050 -1.617818 20 1 0 -3.051966 1.155706 -0.127830 21 6 0 -2.119976 -0.771081 -0.578573 22 1 0 -2.112312 -1.150601 -1.618550 23 1 0 -3.052475 -1.154898 -0.128835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.358721 0.000000 3 C 2.358703 1.538123 0.000000 4 H 1.098287 3.159447 3.159470 0.000000 5 H 3.167135 1.095425 2.283717 3.733705 0.000000 6 H 3.167093 2.283642 1.095452 3.733696 2.610459 7 H 1.098628 2.947460 2.947410 1.862913 3.899755 8 O 1.444811 2.376179 1.443159 2.063122 3.190552 9 O 1.444835 1.443122 2.376150 2.063140 2.032640 10 C 3.262343 2.543860 2.922038 4.341617 3.469194 11 C 3.489787 1.734878 2.654368 4.474661 2.309963 12 C 3.489238 2.654116 1.734433 4.474136 3.490646 13 C 3.262035 2.921882 2.543743 4.341336 3.942424 14 H 3.579223 3.279664 3.836297 4.578594 4.158841 15 H 4.011152 2.321674 3.578715 4.888091 2.566764 16 H 4.010461 3.578523 2.321323 4.887424 4.379049 17 H 3.578722 3.836075 3.279517 4.578123 4.900704 18 C 4.624363 3.000473 2.574621 5.597480 3.466270 19 H 4.999477 3.290629 2.699116 5.850212 3.502412 20 H 5.542936 4.051206 3.585673 6.551616 4.535936 21 C 4.624525 2.574835 3.000349 5.597627 2.826106 22 H 4.999446 2.699124 3.290255 5.850153 2.500791 23 H 5.543293 3.585958 4.051156 6.551942 3.813458 6 7 8 9 10 6 H 0.000000 7 H 3.899709 0.000000 8 O 2.032623 2.083774 0.000000 9 O 3.190504 2.083769 2.316787 0.000000 10 C 3.942586 2.901390 3.430469 2.941674 0.000000 11 C 3.490804 3.570789 3.597775 2.619968 1.490047 12 C 2.309745 3.570235 2.619519 3.597282 2.397186 13 C 3.469227 2.901026 2.941647 3.430042 1.343794 14 H 4.900923 2.975603 4.087366 3.277043 1.081484 15 H 4.379098 4.076248 4.411850 2.879548 2.181120 16 H 2.566688 4.075473 2.878957 4.411335 3.352219 17 H 4.158885 2.974963 3.276916 4.086796 2.151703 18 C 2.825927 4.812251 3.858013 4.296457 2.919079 19 H 2.500756 5.388134 4.053501 4.665518 3.884054 20 H 3.813308 5.588300 4.758901 5.291596 3.433332 21 C 3.466024 4.812455 4.296498 3.858213 2.539261 22 H 3.501827 5.388179 4.665282 4.053583 3.462816 23 H 4.535697 5.588767 5.291782 4.759249 2.946977 11 12 13 14 15 11 C 0.000000 12 C 2.623960 0.000000 13 C 2.397133 1.490095 0.000000 14 H 2.228807 3.424093 2.151701 0.000000 15 H 1.099734 3.723258 3.352202 2.468536 0.000000 16 H 3.723283 1.099758 2.181104 4.302389 4.822217 17 H 3.424041 2.228834 1.081479 2.574962 4.302384 18 C 2.532479 1.537815 2.539214 3.973871 3.508075 19 H 3.274132 2.162714 3.462847 4.956142 4.183242 20 H 3.300016 2.197240 2.946707 4.396442 4.201810 21 C 1.537787 2.532486 2.919117 3.437881 2.205939 22 H 2.162668 3.273935 3.883955 4.316679 2.528819 23 H 2.197243 3.300226 3.433649 3.658098 2.552206 16 17 18 19 20 16 H 0.000000 17 H 2.468470 0.000000 18 C 2.205934 3.437804 0.000000 19 H 2.528827 4.316650 1.107084 0.000000 20 H 2.552156 3.657780 1.104143 1.761586 0.000000 21 C 3.508076 3.973907 1.542949 2.185983 2.187300 22 H 4.183079 4.956039 2.185980 2.302651 2.902456 23 H 4.201966 4.396791 2.187298 2.902265 2.310604 21 22 23 21 C 0.000000 22 H 1.107089 0.000000 23 H 1.104144 1.761583 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): 2.0009822 1.1201310 1.0242255 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 384.6090482062 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000234 0.000000 0.000164 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.879961298150E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.91D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.79D-06 Max=7.91D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.96D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.99D-07 Max=2.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.14D-08 Max=3.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.24D-09 Max=4.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006501424 -0.000003771 -0.001819874 2 6 -0.033714895 -0.010391711 0.031024527 3 6 -0.033666730 0.010366610 0.031003013 4 1 -0.000574344 -0.000000544 -0.000337871 5 1 0.000686060 0.002588237 -0.000057881 6 1 0.000684382 -0.002586681 -0.000057737 7 1 -0.000196498 0.000000060 -0.000086926 8 8 -0.006546349 -0.002473302 -0.002293800 9 8 -0.006551834 0.002469035 -0.002291282 10 6 0.001624744 0.001494904 0.000541132 11 6 0.040438069 0.011981410 -0.029895856 12 6 0.040374177 -0.011955256 -0.029868139 13 6 0.001624899 -0.001489699 0.000537380 14 1 -0.004141394 -0.000918148 0.000551910 15 1 0.001311409 0.000650620 -0.000841205 16 1 0.001307584 -0.000649178 -0.000839672 17 1 -0.004139905 0.000920280 0.000551817 18 6 0.003911532 -0.000256872 -0.000233969 19 1 -0.001745364 0.000030424 0.000045831 20 1 0.001823088 0.000543664 0.002278502 21 6 0.003915657 0.000255727 -0.000234794 22 1 -0.001746534 -0.000029543 0.000045038 23 1 0.001823672 -0.000546266 0.002279855 ------------------------------------------------------------------- Cartesian Forces: Max 0.040438069 RMS 0.012052470 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 = 0.000005700 at pt 19 Maximum DWI gradient std dev = 0.001440237 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.83628 # 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 2.348089 -0.000126 0.317811 2 6 0 0.429523 -0.772631 -0.822899 3 6 0 0.429561 0.772858 -0.822576 4 1 0 3.393185 -0.000143 -0.020274 5 1 0 0.380296 -1.293378 -1.787841 6 1 0 0.380379 1.293903 -1.787386 7 1 0 2.194846 -0.000291 1.405772 8 8 0 1.703185 1.157661 -0.255465 9 8 0 1.703039 -1.157697 -0.255798 10 6 0 -0.625325 -0.671800 1.472240 11 6 0 -0.863362 -1.307557 0.139286 12 6 0 -0.862760 1.307478 0.139848 13 6 0 -0.625005 0.670962 1.472537 14 1 0 -0.348942 -1.292451 2.312896 15 1 0 -0.845326 -2.408278 0.170945 16 1 0 -0.844412 2.408197 0.172179 17 1 0 -0.348365 1.291113 2.313473 18 6 0 -2.117999 0.771765 -0.578144 19 1 0 -2.120389 1.152363 -1.617482 20 1 0 -3.043233 1.158155 -0.116867 21 6 0 -2.118246 -0.770978 -0.578631 22 1 0 -2.120481 -1.150910 -1.618218 23 1 0 -3.043739 -1.157360 -0.117864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.361965 0.000000 3 C 2.361935 1.545489 0.000000 4 H 1.098420 3.166107 3.166115 0.000000 5 H 3.158873 1.097595 2.281117 3.724815 0.000000 6 H 3.158836 2.281056 1.097618 3.724813 2.587281 7 H 1.098701 2.946158 2.946103 1.862693 3.894076 8 O 1.443959 2.381223 1.446307 2.062019 3.178962 9 O 1.443982 1.446279 2.381182 2.062036 2.028599 10 C 3.259608 2.527951 2.909639 4.339025 3.467818 11 C 3.471983 1.698087 2.631531 4.455669 2.293624 12 C 3.471462 2.631298 1.697695 4.455174 3.467798 13 C 3.259301 2.909471 2.527852 4.338746 3.936919 14 H 3.595059 3.272527 3.834417 4.595352 4.165073 15 H 4.002333 2.299632 3.568200 4.878592 2.565540 16 H 4.001662 3.568019 2.299322 4.877947 4.363857 17 H 3.594556 3.834186 3.272393 4.594879 4.902175 18 C 4.620010 2.989136 2.559260 5.592871 3.459720 19 H 5.004088 3.292267 2.697804 5.854814 3.502013 20 H 5.531448 4.035648 3.564657 6.540525 4.530202 21 C 4.620170 2.559452 2.989023 5.593015 2.824501 22 H 5.004061 2.697804 3.291906 5.854759 2.510569 23 H 5.531800 3.564918 4.035613 6.540845 3.811999 6 7 8 9 10 6 H 0.000000 7 H 3.894032 0.000000 8 O 2.028585 2.083817 0.000000 9 O 3.178920 2.083813 2.315358 0.000000 10 C 3.937079 2.899777 3.428389 2.939981 0.000000 11 C 3.467932 3.558872 3.580543 2.600955 1.495866 12 C 2.293427 3.558339 2.600536 3.580076 2.397746 13 C 3.467845 2.899414 2.939955 3.427963 1.342762 14 H 4.902392 2.993896 4.100092 3.290437 1.080878 15 H 4.363893 4.070117 4.403709 2.870580 2.181084 16 H 2.565474 4.069356 2.870012 4.403212 3.350305 17 H 4.165107 2.993254 3.290305 4.099522 2.153464 18 C 2.824321 4.809639 3.854151 4.292676 2.918224 19 H 2.510527 5.393509 4.058921 4.670029 3.887052 20 H 3.811848 5.576550 4.748441 5.282952 3.423489 21 C 3.459473 4.809842 4.292716 3.854347 2.538646 22 H 3.501433 5.393560 4.669798 4.059008 3.466406 23 H 4.529964 5.577011 5.283137 4.748782 2.934779 11 12 13 14 15 11 C 0.000000 12 C 2.615034 0.000000 13 C 2.397688 1.495908 0.000000 14 H 2.233704 3.427211 2.153463 0.000000 15 H 1.101325 3.715927 3.350285 2.465649 0.000000 16 H 3.715948 1.101347 2.181068 4.303830 4.816476 17 H 3.427155 2.233723 1.080875 2.583564 4.303824 18 C 2.532271 1.542117 2.538599 3.968458 3.506210 19 H 3.273768 2.166541 3.466431 4.956109 4.183590 20 H 3.301089 2.200606 2.934517 4.378176 4.199176 21 C 1.542094 2.532279 2.918262 3.429766 2.205208 22 H 2.166497 3.273580 3.886957 4.314168 2.531422 23 H 2.200619 3.301289 3.423801 3.631635 2.545825 16 17 18 19 20 16 H 0.000000 17 H 2.465579 0.000000 18 C 2.205202 3.429690 0.000000 19 H 2.531428 4.314132 1.106836 0.000000 20 H 2.545775 3.631328 1.103690 1.761682 0.000000 21 C 3.506212 3.968496 1.542744 2.185968 2.188694 22 H 4.183434 4.956013 2.185965 2.303273 2.904705 23 H 4.199328 4.378523 2.188692 2.904522 2.315515 21 22 23 21 C 0.000000 22 H 1.106840 0.000000 23 H 1.103691 1.761678 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): 2.0072243 1.1252271 1.0279753 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 385.0167996662 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000273 0.000000 0.000197 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.953031729293E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.82D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.74D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.87D-06 Max=6.89D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.73D-07 Max=2.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.94D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.97D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006591971 -0.000004346 -0.001735076 2 6 -0.028723578 -0.007985329 0.026972831 3 6 -0.028673687 0.007959546 0.026946764 4 1 -0.000588534 -0.000000662 -0.000336932 5 1 0.000313068 0.002324812 0.000103565 6 1 0.000312106 -0.002323873 0.000102963 7 1 -0.000223313 0.000000091 -0.000086456 8 8 -0.007101731 -0.002285248 -0.002050194 9 8 -0.007108350 0.002279655 -0.002046741 10 6 0.001101185 0.001021576 -0.000322324 11 6 0.035883808 0.010153345 -0.025535213 12 6 0.035814116 -0.010124584 -0.025501581 13 6 0.001100052 -0.001015247 -0.000323328 14 1 -0.003976706 -0.000828968 0.000405297 15 1 0.001365404 0.000560563 -0.000858059 16 1 0.001361446 -0.000558896 -0.000856401 17 1 -0.003975253 0.000830923 0.000405565 18 6 0.004655519 -0.000243359 -0.000053189 19 1 -0.001669840 0.000092846 0.000118800 20 1 0.001867246 0.000469677 0.002292083 21 6 0.004661816 0.000242054 -0.000054346 22 1 -0.001671271 -0.000092048 0.000118023 23 1 0.001868469 -0.000472529 0.002293947 ------------------------------------------------------------------- Cartesian Forces: Max 0.035883808 RMS 0.010491539 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 = 0.000006139 at pt 19 Maximum DWI gradient std dev = 0.001655681 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 3.09412 # 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 2.345014 -0.000129 0.317031 2 6 0 0.417405 -0.775795 -0.811382 3 6 0 0.417466 0.776010 -0.811072 4 1 0 3.389899 -0.000147 -0.022126 5 1 0 0.381173 -1.281436 -1.787301 6 1 0 0.381253 1.281964 -1.786850 7 1 0 2.193517 -0.000290 1.405303 8 8 0 1.700631 1.156909 -0.256132 9 8 0 1.700483 -1.156947 -0.256463 10 6 0 -0.624957 -0.671393 1.471907 11 6 0 -0.847832 -1.303313 0.128470 12 6 0 -0.847262 1.303248 0.129048 13 6 0 -0.624638 0.670559 1.472205 14 1 0 -0.370341 -1.296918 2.315045 15 1 0 -0.837694 -2.405528 0.166237 16 1 0 -0.836802 2.405456 0.167481 17 1 0 -0.369756 1.295591 2.315624 18 6 0 -2.115662 0.771659 -0.578100 19 1 0 -2.129339 1.153077 -1.616685 20 1 0 -3.033005 1.160524 -0.104182 21 6 0 -2.115905 -0.770872 -0.578588 22 1 0 -2.129439 -1.151620 -1.617425 23 1 0 -3.033501 -1.159745 -0.105168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.364456 0.000000 3 C 2.364413 1.551806 0.000000 4 H 1.098550 3.171794 3.171784 0.000000 5 H 3.150656 1.099728 2.277592 3.716177 0.000000 6 H 3.150624 2.277547 1.099747 3.716182 2.563400 7 H 1.098766 2.944432 2.944371 1.862494 3.888270 8 O 1.443081 2.385439 1.448984 2.060865 3.167171 9 O 1.443102 1.448966 2.385382 2.060880 2.024732 10 C 3.256541 2.512136 2.897173 4.336101 3.465096 11 C 3.453709 1.662053 2.609081 4.436134 2.276205 12 C 3.453224 2.608872 1.661729 4.435676 3.444131 13 C 3.256237 2.896992 2.512061 4.335825 3.930180 14 H 3.612046 3.265985 3.832790 4.613393 4.170642 15 H 3.992281 2.277507 3.557069 4.867635 2.562329 16 H 3.991636 3.556905 2.277246 4.867019 4.347161 17 H 3.611542 3.832549 3.265870 4.612918 4.902954 18 C 4.614601 2.977493 2.543822 5.587127 3.451311 19 H 5.008890 3.294688 2.697667 5.859568 3.501233 20 H 5.517936 4.019303 3.543063 6.527448 4.522463 21 C 4.614757 2.543989 2.977392 5.587267 2.820827 22 H 5.008871 2.697659 3.294343 5.859519 2.519700 23 H 5.518277 3.543291 4.019282 6.527759 3.808462 6 7 8 9 10 6 H 0.000000 7 H 3.888229 0.000000 8 O 2.024721 2.083846 0.000000 9 O 3.167135 2.083844 2.313857 0.000000 10 C 3.930338 2.898036 3.425955 2.937805 0.000000 11 C 3.444236 3.546544 3.563043 2.581376 1.501273 12 C 2.276042 3.546038 2.580996 3.562610 2.398312 13 C 3.465122 2.897674 2.937781 3.425530 1.341952 14 H 4.903169 3.013677 4.113532 3.304627 1.080274 15 H 4.347180 4.063089 4.394592 2.860064 2.181113 16 H 2.562284 4.062346 2.859525 4.394117 3.348643 17 H 4.170671 3.013032 3.304491 4.112963 2.155461 18 C 2.820651 4.806123 3.849178 4.287882 2.916699 19 H 2.519651 5.399052 4.064455 4.674822 3.889892 20 H 3.808316 5.562604 4.736075 5.272549 3.411550 21 C 3.451063 4.806324 4.287921 3.849369 2.537194 22 H 3.500659 5.399111 4.674598 4.064548 3.469591 23 H 4.522228 5.563055 5.272730 4.736402 2.920058 11 12 13 14 15 11 C 0.000000 12 C 2.606562 0.000000 13 C 2.398251 1.501309 0.000000 14 H 2.238113 3.430292 2.155461 0.000000 15 H 1.102908 3.708975 3.348619 2.462683 0.000000 16 H 3.708991 1.102927 2.181098 4.305484 4.810984 17 H 3.430234 2.238121 1.080272 2.592510 4.305474 18 C 2.532221 1.546442 2.537149 3.961748 3.504533 19 H 3.274398 2.171142 3.469609 4.955305 4.184594 20 H 3.301455 2.202779 2.919810 4.356771 4.196337 21 C 1.546427 2.532228 2.916736 3.420063 2.204697 22 H 2.171101 3.274221 3.889804 4.310436 2.534234 23 H 2.202805 3.301641 3.411852 3.601203 2.539135 16 17 18 19 20 16 H 0.000000 17 H 2.462611 0.000000 18 C 2.204693 3.419990 0.000000 19 H 2.534237 4.310394 1.106492 0.000000 20 H 2.539087 3.600916 1.103328 1.761912 0.000000 21 C 3.504538 3.961789 1.542531 2.186185 2.190074 22 H 4.184447 4.955220 2.186181 2.304698 2.907292 23 H 4.196485 4.357114 2.190072 2.907119 2.320269 21 22 23 21 C 0.000000 22 H 1.106497 0.000000 23 H 1.103327 1.761907 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): 2.0136748 1.1307493 1.0320266 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 385.4634213619 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000319 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101547663764 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 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.64D-05 Max=5.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.25D-06 Max=5.65D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.41D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.70D-08 Max=3.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.70D-09 Max=4.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006507588 -0.000004983 -0.001591127 2 6 -0.022646654 -0.005473320 0.021813600 3 6 -0.022599782 0.005449137 0.021786109 4 1 -0.000586759 -0.000000781 -0.000324184 5 1 0.000027648 0.002005119 0.000165803 6 1 0.000027283 -0.002004814 0.000164666 7 1 -0.000250995 0.000000111 -0.000083444 8 8 -0.007376411 -0.001987910 -0.001748198 9 8 -0.007384120 0.001980796 -0.001743686 10 6 0.000496386 0.000642570 -0.000981407 11 6 0.030003478 0.007781112 -0.020353600 12 6 0.029932994 -0.007751568 -0.020317209 13 6 0.000493561 -0.000635153 -0.000979420 14 1 -0.003708868 -0.000704443 0.000265089 15 1 0.001357134 0.000427966 -0.000819675 16 1 0.001353141 -0.000426186 -0.000817938 17 1 -0.003707575 0.000706138 0.000265786 18 6 0.005227077 -0.000194608 0.000233383 19 1 -0.001529467 0.000151369 0.000197694 20 1 0.001836455 0.000362456 0.002218263 21 6 0.005235748 0.000193178 0.000231874 22 1 -0.001531084 -0.000150710 0.000196996 23 1 0.001838398 -0.000365478 0.002220625 ------------------------------------------------------------------- Cartesian Forces: Max 0.030003478 RMS 0.008570142 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 = 0.000006559 at pt 19 Maximum DWI gradient std dev = 0.002175331 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 3.35191 # 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 2.341268 -0.000132 0.316160 2 6 0 0.406044 -0.778289 -0.800287 3 6 0 0.406131 0.778490 -0.799992 4 1 0 3.385861 -0.000153 -0.024301 5 1 0 0.380631 -1.268902 -1.786518 6 1 0 0.380709 1.269431 -1.786075 7 1 0 2.191647 -0.000290 1.404749 8 8 0 1.697386 1.156129 -0.256820 9 8 0 1.697235 -1.156170 -0.257149 10 6 0 -0.624889 -0.671081 1.471166 11 6 0 -0.832153 -1.299528 0.118150 12 6 0 -0.831624 1.299480 0.118749 13 6 0 -0.624572 0.670251 1.471465 14 1 0 -0.394878 -1.301574 2.316923 15 1 0 -0.828426 -2.403127 0.160818 16 1 0 -0.827562 2.403068 0.162074 17 1 0 -0.394285 1.300256 2.317509 18 6 0 -2.112454 0.771565 -0.577834 19 1 0 -2.139326 1.154366 -1.615158 20 1 0 -3.020779 1.162634 -0.089120 21 6 0 -2.112691 -0.770780 -0.578323 22 1 0 -2.139438 -1.152906 -1.615903 23 1 0 -3.021260 -1.161877 -0.090087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.365813 0.000000 3 C 2.365756 1.556779 0.000000 4 H 1.098677 3.175998 3.175969 0.000000 5 H 3.142472 1.101816 2.272818 3.707633 0.000000 6 H 3.142447 2.272790 1.101830 3.707645 2.538334 7 H 1.098823 2.942082 2.942015 1.862346 3.882440 8 O 1.442161 2.388491 1.450858 2.059611 3.155091 9 O 1.442181 1.450851 2.388418 2.059625 2.021169 10 C 3.253044 2.496761 2.884860 4.332746 3.461353 11 C 3.434856 1.627375 2.587372 4.415916 2.258217 12 C 3.434414 2.587194 1.627130 4.415506 3.419970 13 C 3.252745 2.884666 2.496715 4.332475 3.922398 14 H 3.630881 3.260721 3.831898 4.633467 4.176208 15 H 3.980637 2.255602 3.545416 4.854768 2.557421 16 H 3.980024 3.545272 2.255399 4.854188 4.328985 17 H 3.630379 3.831648 3.260631 4.632995 4.903479 18 C 4.607643 2.965529 2.528373 5.579733 3.440915 19 H 5.013839 3.298193 2.699098 5.864421 3.500254 20 H 5.501620 4.002007 3.520883 6.511629 4.512552 21 C 4.607792 2.528508 2.965441 5.579865 2.815052 22 H 5.013829 2.699083 3.297866 5.864382 2.528500 23 H 5.501944 3.521071 4.001999 6.511923 3.802919 6 7 8 9 10 6 H 0.000000 7 H 3.882402 0.000000 8 O 2.021162 2.083845 0.000000 9 O 3.155059 2.083845 2.312299 0.000000 10 C 3.922555 2.896074 3.423097 2.935071 0.000000 11 C 3.420038 3.533656 3.545338 2.561094 1.506173 12 C 2.258099 3.533180 2.560761 3.544947 2.398934 13 C 3.461384 2.895715 2.935054 3.422676 1.341333 14 H 4.903692 3.035706 4.128199 3.320230 1.079690 15 H 4.328982 4.054853 4.384342 2.847553 2.181381 16 H 2.557408 4.054133 2.847050 4.383894 3.347416 17 H 4.176238 3.035060 3.320095 4.127633 2.157695 18 C 2.814885 4.801216 3.842632 4.281674 2.914186 19 H 2.528444 5.404664 4.070067 4.679954 3.892451 20 H 3.802787 5.545576 4.721149 5.259729 3.396659 21 C 3.440664 4.801412 4.281709 3.842814 2.534541 22 H 3.499688 5.404735 4.679740 4.070170 3.472176 23 H 4.512320 5.546009 5.259903 4.721455 2.901893 11 12 13 14 15 11 C 0.000000 12 C 2.599009 0.000000 13 C 2.398872 1.506201 0.000000 14 H 2.241834 3.433395 2.157696 0.000000 15 H 1.104430 3.702848 3.347388 2.459710 0.000000 16 H 3.702860 1.104446 2.181368 4.307547 4.806196 17 H 3.433335 2.241832 1.079689 2.601830 4.307533 18 C 2.532389 1.550628 2.534499 3.953175 3.503285 19 H 3.276379 2.176598 3.472188 4.953383 4.186683 20 H 3.300802 2.203256 2.901667 4.330903 4.193273 21 C 1.550622 2.532394 2.914224 3.408090 2.204592 22 H 2.176564 3.276216 3.892373 4.304964 2.537429 23 H 2.203293 3.300970 3.396948 3.565262 2.532228 16 17 18 19 20 16 H 0.000000 17 H 2.459639 0.000000 18 C 2.204589 3.408024 0.000000 19 H 2.537427 4.304918 1.106029 0.000000 20 H 2.532188 3.565007 1.103101 1.762334 0.000000 21 C 3.503292 3.953220 1.542345 2.186761 2.191354 22 H 4.186547 4.953311 2.186756 2.307272 2.910250 23 H 4.193415 4.331237 2.191352 2.910092 2.324512 21 22 23 21 C 0.000000 22 H 1.106033 0.000000 23 H 1.103100 1.762330 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): 2.0202158 1.1368385 1.0364807 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 385.9544243601 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000378 0.000000 0.000283 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106515186285 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.32D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.56D-09 Max=4.68D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006165586 -0.000005610 -0.001362343 2 6 -0.015630359 -0.002959406 0.015537874 3 6 -0.015593293 0.002940188 0.015513914 4 1 -0.000560131 -0.000000884 -0.000291876 5 1 -0.000152935 0.001616182 0.000131259 6 1 -0.000152950 -0.001616398 0.000129951 7 1 -0.000278860 0.000000102 -0.000076236 8 8 -0.007220457 -0.001545446 -0.001376532 9 8 -0.007228952 0.001536666 -0.001370882 10 6 -0.000220321 0.000329176 -0.001375040 11 6 0.022857531 0.004922393 -0.014446656 12 6 0.022793904 -0.004895107 -0.014412521 13 6 -0.000225148 -0.000320764 -0.001370129 14 1 -0.003304430 -0.000532080 0.000138138 15 1 0.001269519 0.000257135 -0.000715255 16 1 0.001265683 -0.000255440 -0.000713556 17 1 -0.003303479 0.000533445 0.000139275 18 6 0.005526293 -0.000099122 0.000656440 19 1 -0.001308274 0.000197577 0.000279250 20 1 0.001701165 0.000217900 0.002024398 21 6 0.005537190 0.000097545 0.000654681 22 1 -0.001309918 -0.000197125 0.000278716 23 1 0.001703809 -0.000220927 0.002027130 ------------------------------------------------------------------- Cartesian Forces: Max 0.022857531 RMS 0.006327894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006690 at pt 19 Maximum DWI gradient std dev = 0.003330303 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 3.60958 # 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 2.336428 -0.000137 0.315177 2 6 0 0.396100 -0.779817 -0.790297 3 6 0 0.396211 0.780006 -0.790019 4 1 0 3.380626 -0.000162 -0.026884 5 1 0 0.378691 -1.255550 -1.786179 6 1 0 0.378769 1.256075 -1.785748 7 1 0 2.188731 -0.000289 1.404075 8 8 0 1.693110 1.155368 -0.257531 9 8 0 1.692954 -1.155416 -0.257855 10 6 0 -0.625463 -0.670870 1.469920 11 6 0 -0.816412 -1.296705 0.108705 12 6 0 -0.815931 1.296678 0.109330 13 6 0 -0.625152 0.670047 1.470225 14 1 0 -0.424477 -1.306303 2.318714 15 1 0 -0.816731 -2.401541 0.154612 16 1 0 -0.815903 2.401498 0.155884 17 1 0 -0.423877 1.304997 2.319312 18 6 0 -2.107841 0.771534 -0.577025 19 1 0 -2.150693 1.156554 -1.612324 20 1 0 -3.005758 1.164028 -0.070546 21 6 0 -2.108068 -0.770750 -0.577516 22 1 0 -2.150820 -1.155091 -1.613074 23 1 0 -3.006212 -1.163300 -0.071485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.365343 0.000000 3 C 2.365274 1.559823 0.000000 4 H 1.098797 3.177744 3.177699 0.000000 5 H 3.134405 1.103815 2.266303 3.699018 0.000000 6 H 3.134387 2.266292 1.103822 3.699037 2.511625 7 H 1.098869 2.938785 2.938713 1.862325 3.876809 8 O 1.441195 2.389773 1.451340 2.058192 3.142768 9 O 1.441213 1.451344 2.389685 2.058202 2.018189 10 C 3.249017 2.482748 2.873357 4.328859 3.457218 11 C 3.415278 1.595482 2.567272 4.394830 2.240658 12 C 3.414889 2.567134 1.595326 4.394477 3.396165 13 C 3.248728 2.873155 2.482735 4.328599 3.914050 14 H 3.652784 3.258295 3.832810 4.656892 4.183038 15 H 3.966729 2.234681 3.533525 4.839150 2.551274 16 H 3.966159 3.533408 2.234544 4.838618 4.309601 17 H 3.652289 3.832555 3.258236 4.656427 4.904648 18 C 4.598155 2.953285 2.513108 5.569689 3.428405 19 H 5.018710 3.303243 2.702720 5.869165 3.499465 20 H 5.481151 3.983618 3.498358 6.491775 4.500250 21 C 4.598292 2.513208 2.953204 5.569808 2.807111 22 H 5.018712 2.702701 3.302936 5.869136 2.537416 23 H 5.481447 3.498496 3.983618 6.492040 3.795557 6 7 8 9 10 6 H 0.000000 7 H 3.876775 0.000000 8 O 2.018188 2.083774 0.000000 9 O 3.142741 2.083777 2.310784 0.000000 10 C 3.914201 2.893735 3.419797 2.931731 0.000000 11 C 3.396188 3.519881 3.527675 2.539930 1.510311 12 C 2.240597 3.519443 2.539654 3.527334 2.399735 13 C 3.457259 2.893383 2.931725 3.419384 1.340917 14 H 4.904854 3.061225 4.145002 3.338412 1.079177 15 H 4.309568 4.044747 4.372730 2.832221 2.182165 16 H 2.551307 4.044056 2.831766 4.372320 3.346999 17 H 4.183079 3.060581 3.338285 4.144442 2.160128 18 C 2.806959 4.793850 3.833619 4.273294 2.909975 19 H 2.537353 5.409949 4.075572 4.685447 3.894359 20 H 3.795447 5.523845 4.702595 5.243357 3.377231 21 C 3.428149 4.794038 4.273322 3.833786 2.529839 22 H 3.498908 5.410033 4.685245 4.075686 3.473620 23 H 4.500019 5.524247 5.243517 4.702867 2.878608 11 12 13 14 15 11 C 0.000000 12 C 2.593383 0.000000 13 C 2.399673 1.510330 0.000000 14 H 2.244515 3.436586 2.160131 0.000000 15 H 1.105790 3.698496 3.346968 2.456980 0.000000 16 H 3.698504 1.105801 2.182155 4.310318 4.803039 17 H 3.436528 2.244504 1.079177 2.611300 4.310300 18 C 2.532909 1.554314 2.529802 3.941628 3.502950 19 H 3.280355 2.182961 3.473625 4.949601 4.190651 20 H 3.298572 2.201203 2.878416 4.298152 4.189966 21 C 1.554318 2.532910 2.910013 3.392557 2.205231 22 H 2.182939 3.280209 3.894294 4.296753 2.541288 23 H 2.201247 3.298715 3.377496 3.521201 2.525507 16 17 18 19 20 16 H 0.000000 17 H 2.456913 0.000000 18 C 2.205230 3.392505 0.000000 19 H 2.541281 4.296707 1.105405 0.000000 20 H 2.525483 3.520995 1.103100 1.763029 0.000000 21 C 3.502959 3.941679 1.542284 2.187955 2.192312 22 H 4.190529 4.949548 2.187950 2.311645 2.913524 23 H 4.190100 4.298471 2.192311 2.913387 2.327328 21 22 23 21 C 0.000000 22 H 1.105408 0.000000 23 H 1.103098 1.763026 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): 2.0265105 1.1437310 1.0414994 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 386.4948691867 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000464 0.000000 0.000356 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110045990253 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.30D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.76D-06 Max=5.04D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.75D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.87D-08 Max=2.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005417785 -0.000006011 -0.001004479 2 6 -0.008249860 -0.000754768 0.008409315 3 6 -0.008230073 0.000744556 0.008395133 4 1 -0.000492141 -0.000000923 -0.000224686 5 1 -0.000209622 0.001135626 0.000016368 6 1 -0.000209670 -0.001135998 0.000015427 7 1 -0.000303669 0.000000038 -0.000061694 8 8 -0.006374429 -0.000913441 -0.000923972 9 8 -0.006382958 0.000903024 -0.000917265 10 6 -0.001070109 0.000065224 -0.001401254 11 6 0.014856971 0.001842237 -0.008220994 12 6 0.014809761 -0.001821345 -0.008195464 13 6 -0.001076988 -0.000056123 -0.001394166 14 1 -0.002707828 -0.000294688 0.000028449 15 1 0.001078534 0.000067504 -0.000532151 16 1 0.001075200 -0.000066180 -0.000530718 17 1 -0.002707485 0.000295716 0.000029892 18 6 0.005364670 0.000052789 0.001242897 19 1 -0.000983106 0.000213564 0.000355036 20 1 0.001417568 0.000039096 0.001657766 21 6 0.005376848 -0.000054697 0.001241281 22 1 -0.000984489 -0.000213398 0.000354787 23 1 0.001420661 -0.000041802 0.001660492 ------------------------------------------------------------------- Cartesian Forces: Max 0.014856971 RMS 0.003945867 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 = 0.000005907 at pt 28 Maximum DWI gradient std dev = 0.006056141 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25720 NET REACTION COORDINATE UP TO THIS POINT = 3.86678 # 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 2.329780 -0.000145 0.314166 2 6 0 0.389135 -0.779953 -0.783576 3 6 0 0.389261 0.780135 -0.783309 4 1 0 3.373532 -0.000176 -0.029576 5 1 0 0.375701 -1.242056 -1.787794 6 1 0 0.375775 1.242580 -1.787370 7 1 0 2.183501 -0.000289 1.403288 8 8 0 1.687377 1.154866 -0.258213 9 8 0 1.687212 -1.154925 -0.258530 10 6 0 -0.627709 -0.670799 1.468089 11 6 0 -0.801088 -1.295998 0.101147 12 6 0 -0.800658 1.295994 0.101799 13 6 0 -0.627409 0.669990 1.468404 14 1 0 -0.461849 -1.310325 2.320981 15 1 0 -0.801380 -2.401777 0.147965 16 1 0 -0.800599 2.401751 0.149256 17 1 0 -0.461251 1.309031 2.321602 18 6 0 -2.100839 0.771710 -0.574730 19 1 0 -2.163291 1.160086 -1.606906 20 1 0 -2.987316 1.163494 -0.047195 21 6 0 -2.101050 -0.770929 -0.575221 22 1 0 -2.163435 -1.158622 -1.607660 23 1 0 -2.987725 -1.162806 -0.048093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.362042 0.000000 3 C 2.361971 1.560089 0.000000 4 H 1.098898 3.175405 3.175354 0.000000 5 H 3.127140 1.105520 2.257971 3.690608 0.000000 6 H 3.127132 2.257968 1.105521 3.690641 2.484636 7 H 1.098901 2.934280 2.934206 1.862598 3.872096 8 O 1.440260 2.388507 1.449571 2.056578 3.131349 9 O 1.440275 1.449580 2.388416 2.056584 2.016507 10 C 3.244697 2.473031 2.865001 4.324658 3.454554 11 C 3.395136 1.570245 2.551377 4.373065 2.226172 12 C 3.394808 2.551285 1.570170 4.372777 3.375809 13 C 3.244428 2.864806 2.473047 4.324418 3.907042 14 H 3.679276 3.262475 3.838102 4.685270 4.193827 15 H 3.949636 2.217071 3.522706 4.819657 2.545120 16 H 3.949123 3.522625 2.216998 4.819191 4.291058 17 H 3.678804 3.837856 3.262449 4.684829 4.908734 18 C 4.584352 2.941300 2.498834 5.555334 3.414679 19 H 5.022384 3.310060 2.708910 5.872868 3.499927 20 H 5.454920 3.964804 3.477082 6.466439 4.486228 21 C 4.584471 2.498902 2.941215 5.555433 2.797604 22 H 5.022397 2.708896 3.309772 5.872849 2.546885 23 H 5.455170 3.477168 3.964795 6.466656 3.787543 6 7 8 9 10 6 H 0.000000 7 H 3.872066 0.000000 8 O 2.016511 2.083532 0.000000 9 O 3.131333 2.083537 2.309791 0.000000 10 C 3.907175 2.890793 3.416547 2.928217 0.000000 11 C 3.375779 3.504598 3.511173 2.518116 1.513098 12 C 2.226165 3.504201 2.517905 3.510889 2.401028 13 C 3.454607 2.890455 2.928233 3.416151 1.340789 14 H 4.908919 3.091315 4.165163 3.361026 1.078855 15 H 4.290985 4.031438 4.359885 2.813000 2.183844 16 H 2.545203 4.030788 2.812611 4.359523 3.348100 17 H 4.193886 3.090685 3.360925 4.164620 2.162387 18 C 2.797469 4.781642 3.820677 4.261600 2.902422 19 H 2.546808 5.413163 4.080030 4.690817 3.894322 20 H 3.787460 5.495056 4.679462 5.222159 3.350890 21 C 3.414409 4.781815 4.261615 3.820821 2.521086 22 H 3.499379 5.413261 4.690628 4.080153 3.472270 23 H 4.485990 5.495410 5.222293 4.679678 2.847904 11 12 13 14 15 11 C 0.000000 12 C 2.591992 0.000000 13 C 2.400972 1.513111 0.000000 14 H 2.245652 3.439834 2.162393 0.000000 15 H 1.106769 3.698059 3.348070 2.455310 0.000000 16 H 3.698062 1.106775 2.183837 4.314006 4.803528 17 H 3.439780 2.245638 1.078855 2.619356 4.313986 18 C 2.534084 1.556610 2.521059 3.925086 3.504554 19 H 3.287155 2.189729 3.472270 4.942280 4.197766 20 H 3.294040 2.195730 2.847763 4.255117 4.186593 21 C 1.556622 2.534077 2.902459 3.371337 2.207216 22 H 2.189722 3.287028 3.894274 4.283997 2.546143 23 H 2.195768 3.294151 3.351119 3.466168 2.520633 16 17 18 19 20 16 H 0.000000 17 H 2.455255 0.000000 18 C 2.207218 3.371305 0.000000 19 H 2.546128 4.283958 1.104592 0.000000 20 H 2.520636 3.466033 1.103463 1.764009 0.000000 21 C 3.504559 3.925144 1.542639 2.190220 2.192321 22 H 4.197658 4.942251 2.190216 2.318708 2.916515 23 H 4.186710 4.255409 2.192320 2.916405 2.326301 21 22 23 21 C 0.000000 22 H 1.104594 0.000000 23 H 1.103461 1.764008 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): 2.0313715 1.1516141 1.0471738 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 387.0632457906 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000580 0.000000 0.000476 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.112169439494 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.74D-06 Max=5.34D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.85D-07 Max=1.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.15D-08 Max=3.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.71D-09 Max=3.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004068235 -0.000005664 -0.000471334 2 6 -0.002231201 0.000414848 0.001721152 3 6 -0.002230037 -0.000414269 0.001720180 4 1 -0.000358197 -0.000000800 -0.000097800 5 1 -0.000134282 0.000566059 -0.000119149 6 1 -0.000134740 -0.000565884 -0.000119193 7 1 -0.000312903 -0.000000094 -0.000035016 8 8 -0.004481065 -0.000134559 -0.000436801 9 8 -0.004488326 0.000123277 -0.000429708 10 6 -0.001925122 -0.000128675 -0.000939328 11 6 0.007464882 -0.000582643 -0.002948047 12 6 0.007439937 0.000594008 -0.002935029 13 6 -0.001933427 0.000137579 -0.000932165 14 1 -0.001868829 -0.000003250 -0.000070819 15 1 0.000767537 -0.000076173 -0.000277800 16 1 0.000765174 0.000076900 -0.000276958 17 1 -0.001869397 0.000004034 -0.000069527 18 6 0.004389892 0.000226486 0.001888943 19 1 -0.000550401 0.000161974 0.000394438 20 1 0.000953135 -0.000122727 0.001074608 21 6 0.004400776 -0.000229151 0.001888222 22 1 -0.000551096 -0.000162134 0.000394576 23 1 0.000955926 0.000120855 0.001076553 ------------------------------------------------------------------- Cartesian Forces: Max 0.007464882 RMS 0.001986256 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 = 0.000003539 at pt 33 Maximum DWI gradient std dev = 0.012527094 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25523 NET REACTION COORDINATE UP TO THIS POINT = 4.12202 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.321323 -0.000158 0.313814 2 6 0 0.387070 -0.779150 -0.784435 3 6 0 0.387190 0.779342 -0.784161 4 1 0 3.365200 -0.000197 -0.029699 5 1 0 0.373639 -1.233067 -1.793311 6 1 0 0.373694 1.233612 -1.792874 7 1 0 2.173760 -0.000295 1.402803 8 8 0 1.681103 1.155203 -0.258797 9 8 0 1.680926 -1.155284 -0.259101 10 6 0 -0.633577 -0.670888 1.466187 11 6 0 -0.787664 -1.298473 0.097000 12 6 0 -0.787279 1.298489 0.097676 13 6 0 -0.633299 0.670100 1.466518 14 1 0 -0.504542 -1.311498 2.324465 15 1 0 -0.782951 -2.404629 0.143000 16 1 0 -0.782227 2.404620 0.144307 17 1 0 -0.503976 1.310224 2.325117 18 6 0 -2.091428 0.772310 -0.569167 19 1 0 -2.173830 1.164044 -1.597766 20 1 0 -2.968509 1.159998 -0.022078 21 6 0 -2.091615 -0.771537 -0.569659 22 1 0 -2.173983 -1.162590 -1.598520 23 1 0 -2.968862 -1.159358 -0.022930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.356760 0.000000 3 C 2.356701 1.558492 0.000000 4 H 1.098945 3.169488 3.169454 0.000000 5 H 3.123061 1.106368 2.251302 3.685069 0.000000 6 H 3.123073 2.251298 1.106367 3.685130 2.466680 7 H 1.098942 2.929657 2.929586 1.863221 3.869794 8 O 1.439661 2.385905 1.446199 2.055144 3.125385 9 O 1.439672 1.446207 2.385837 2.055148 2.017138 10 C 3.241802 2.473610 2.865170 4.321773 3.457580 11 C 3.376156 1.557762 2.544413 4.352913 2.219499 12 C 3.375886 2.544366 1.557731 4.352688 3.366354 13 C 3.241569 2.865008 2.473638 4.321570 3.906719 14 H 3.707809 3.277748 3.851020 4.715560 4.211108 15 H 3.930289 2.207094 3.516607 4.797736 2.541565 16 H 3.929849 3.516562 2.207060 4.797350 4.280555 17 H 3.707392 3.850813 3.277746 4.715176 4.919348 18 C 4.566042 2.931948 2.487935 5.537381 3.405381 19 H 5.021544 3.315980 2.714548 5.873257 3.503424 20 H 5.425967 3.949861 3.462136 6.439099 4.475934 21 C 4.566133 2.487985 2.931844 5.537450 2.790665 22 H 5.021558 2.714544 3.315703 5.873236 2.556029 23 H 5.426159 3.462186 3.949825 6.439258 3.783120 6 7 8 9 10 6 H 0.000000 7 H 3.869770 0.000000 8 O 2.017142 2.082978 0.000000 9 O 3.125403 2.082982 2.310487 0.000000 10 C 3.906815 2.887014 3.415835 2.927146 0.000000 11 C 3.366279 3.487179 3.498847 2.498248 1.514028 12 C 2.219516 3.486824 2.498103 3.498618 2.403100 13 C 3.457632 2.886706 2.927199 3.415469 1.340988 14 H 4.919489 3.121220 4.187470 3.387549 1.078737 15 H 4.280448 4.013734 4.348035 2.791636 2.186092 16 H 2.541669 4.013138 2.791331 4.347732 3.350852 17 H 4.211178 3.120639 3.387508 4.186969 2.163183 18 C 2.790535 4.762080 3.804593 4.247636 2.889778 19 H 2.555932 5.409310 4.080862 4.693660 3.889365 20 H 3.783049 5.460723 4.655637 5.199419 3.319486 21 C 3.405088 4.762231 4.247631 3.804704 2.506128 22 H 3.502887 5.409412 4.693476 4.080982 3.465119 23 H 4.475678 5.461016 5.199520 4.655783 2.812406 11 12 13 14 15 11 C 0.000000 12 C 2.596961 0.000000 13 C 2.403058 1.514037 0.000000 14 H 2.245424 3.442464 2.163189 0.000000 15 H 1.107122 3.703397 3.350829 2.455858 0.000000 16 H 3.703398 1.107125 2.186087 4.317375 4.809249 17 H 3.442424 2.245415 1.078738 2.621722 4.317360 18 C 2.536084 1.556390 2.506113 3.903021 3.508879 19 H 3.295099 2.194339 3.465119 4.929374 4.207165 20 H 3.288518 2.188901 2.812316 4.205436 4.184553 21 C 1.556402 2.536066 2.889813 3.344595 2.210764 22 H 2.194341 3.294986 3.889334 4.266031 2.551572 23 H 2.188918 3.288595 3.319673 3.406800 2.521199 16 17 18 19 20 16 H 0.000000 17 H 2.455821 0.000000 18 C 2.210767 3.344583 0.000000 19 H 2.551550 4.266004 1.103748 0.000000 20 H 2.521230 3.406731 1.104030 1.764745 0.000000 21 C 3.508876 3.903083 1.543846 2.193225 2.190803 22 H 4.207067 4.929367 2.193221 2.326634 2.917338 23 H 4.184648 4.205690 2.190800 2.917255 2.319356 21 22 23 21 C 0.000000 22 H 1.103749 0.000000 23 H 1.104029 1.764746 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): 2.0322200 1.1593853 1.0526319 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 387.5236650545 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000621 0.000000 0.000614 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.113279767387 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.73D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.91D-07 Max=1.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.30D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002371098 -0.000004243 0.000122566 2 6 0.000046923 0.000205126 -0.001414313 3 6 0.000042965 -0.000199729 -0.001409228 4 1 -0.000180303 -0.000000512 0.000068260 5 1 -0.000016345 0.000114070 -0.000151516 6 1 -0.000016952 -0.000113141 -0.000150978 7 1 -0.000284390 -0.000000179 -0.000000554 8 8 -0.001955650 0.000284419 -0.000239653 9 8 -0.001961093 -0.000293803 -0.000234180 10 6 -0.002079471 -0.000165080 -0.000250045 11 6 0.003206075 -0.000955130 -0.000594332 12 6 0.003195356 0.000959831 -0.000589179 13 6 -0.002087561 0.000172167 -0.000245430 14 1 -0.000986756 0.000160279 -0.000141554 15 1 0.000422243 -0.000071348 -0.000071320 16 1 0.000420913 0.000071686 -0.000071081 17 1 -0.000988068 -0.000159769 -0.000141053 18 6 0.002518874 0.000247540 0.001959646 19 1 -0.000177100 0.000044094 0.000315605 20 1 0.000450815 -0.000117747 0.000480934 21 6 0.002525339 -0.000250903 0.001959855 22 1 -0.000177060 -0.000044438 0.000315921 23 1 0.000452343 0.000116811 0.000481627 ------------------------------------------------------------------- Cartesian Forces: Max 0.003206075 RMS 0.001034503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000570 at pt 24 Maximum DWI gradient std dev = 0.022129011 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25318 NET REACTION COORDINATE UP TO THIS POINT = 4.37520 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.312307 -0.000177 0.315948 2 6 0 0.388205 -0.778862 -0.791716 3 6 0 0.388312 0.779081 -0.791418 4 1 0 3.358419 -0.000223 -0.020663 5 1 0 0.374119 -1.231509 -1.801171 6 1 0 0.374149 1.232113 -1.800698 7 1 0 2.156650 -0.000306 1.403916 8 8 0 1.677287 1.155948 -0.260417 9 8 0 1.677089 -1.156058 -0.260706 10 6 0 -0.642816 -0.670983 1.465220 11 6 0 -0.776297 -1.301477 0.095014 12 6 0 -0.775954 1.301510 0.095708 13 6 0 -0.642578 0.670225 1.465567 14 1 0 -0.544524 -1.310517 2.328174 15 1 0 -0.764941 -2.407622 0.140690 16 1 0 -0.764280 2.407628 0.142003 17 1 0 -0.544039 1.309272 2.328855 18 6 0 -2.082924 0.773094 -0.560480 19 1 0 -2.180078 1.165711 -1.586836 20 1 0 -2.954042 1.156984 -0.000725 21 6 0 -2.083087 -0.772338 -0.560970 22 1 0 -2.180220 -1.164279 -1.587587 23 1 0 -2.954347 -1.156394 -0.001549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.352752 0.000000 3 C 2.352714 1.557944 0.000000 4 H 1.098934 3.165909 3.165899 0.000000 5 H 3.123291 1.106384 2.249950 3.686777 0.000000 6 H 3.123330 2.249948 1.106384 3.686875 2.463623 7 H 1.099046 2.924782 2.924715 1.863779 3.868573 8 O 1.439469 2.384849 1.444108 2.054366 3.126039 9 O 1.439477 1.444116 2.384819 2.054372 2.019023 10 C 3.240920 2.483627 2.873731 4.320608 3.466649 11 C 3.358820 1.554182 2.543777 4.336187 2.218979 12 C 3.358609 2.543765 1.554169 4.336023 3.367047 13 C 3.240742 2.873620 2.483659 4.320458 3.914312 14 H 3.731960 3.299448 3.868909 4.739923 4.231032 15 H 3.911006 2.202722 3.514812 4.777416 2.539985 16 H 3.910649 3.514794 2.202705 4.777119 4.279626 17 H 3.731644 3.868766 3.299468 4.739641 4.935149 18 C 4.547981 2.927202 2.482010 5.522467 3.405115 19 H 5.016115 3.318080 2.716395 5.872585 3.509491 20 H 5.401272 3.942560 3.455335 6.417686 4.474725 21 C 4.548045 2.482049 2.927084 5.522507 2.790483 22 H 5.016112 2.716387 3.317814 5.872546 2.564134 23 H 5.401416 3.455365 3.942503 6.417797 3.784570 6 7 8 9 10 6 H 0.000000 7 H 3.868555 0.000000 8 O 2.019019 2.082478 0.000000 9 O 3.126114 2.082477 2.312006 0.000000 10 C 3.914360 2.879336 3.420289 2.931907 0.000000 11 C 3.366947 3.465321 3.490751 2.483302 1.514201 12 C 2.218989 3.465011 2.483225 3.490572 2.404999 13 C 3.466690 2.879078 2.932016 3.419968 1.341208 14 H 4.935232 3.141217 4.209595 3.414926 1.078589 15 H 4.279508 3.990816 4.338709 2.773273 2.187513 16 H 2.540068 3.990289 2.773066 4.338469 3.353133 17 H 4.231103 3.140737 3.414985 4.209167 2.162645 18 C 2.790349 4.736137 3.791543 4.236648 2.874496 19 H 2.564025 5.395499 4.079062 4.693289 3.879647 20 H 3.784496 5.425082 4.638604 5.183158 3.291234 21 C 3.404814 4.736263 4.236630 3.791612 2.487991 22 H 3.508976 5.395587 4.693100 4.079155 3.453488 23 H 4.474460 5.425326 5.183239 4.638681 2.780326 11 12 13 14 15 11 C 0.000000 12 C 2.602987 0.000000 13 C 2.404975 1.514207 0.000000 14 H 2.245173 3.443857 2.162648 0.000000 15 H 1.107147 3.709422 3.353120 2.457094 0.000000 16 H 3.709422 1.107148 2.187510 4.318824 4.815251 17 H 3.443835 2.245170 1.078591 2.619789 4.318816 18 C 2.537871 1.554985 2.487980 3.879746 3.513641 19 H 3.299429 2.195668 3.453487 4.912641 4.213747 20 H 3.285691 2.185007 2.780254 4.161503 4.185520 21 C 1.554993 2.537848 2.874527 3.317223 2.214495 22 H 2.195670 3.299327 3.879625 4.246183 2.556532 23 H 2.185011 3.285749 3.291389 3.355385 2.525728 16 17 18 19 20 16 H 0.000000 17 H 2.457074 0.000000 18 C 2.214499 3.317214 0.000000 19 H 2.556507 4.246159 1.103174 0.000000 20 H 2.525775 3.355331 1.104330 1.764893 0.000000 21 C 3.513632 3.879801 1.545432 2.194958 2.189685 22 H 4.213654 4.912642 2.194955 2.329989 2.916366 23 H 4.185600 4.161715 2.189681 2.916298 2.313378 21 22 23 21 C 0.000000 22 H 1.103174 0.000000 23 H 1.104330 1.764894 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): 2.0299560 1.1649144 1.0565757 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 387.7799744988 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000579 0.000000 0.000714 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) = -0.113821147942 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.70D-06 Max=5.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=9.82D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.95D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.32D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.00D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001095449 -0.000002569 0.000534636 2 6 0.000225931 0.000020525 -0.000968236 3 6 0.000224891 -0.000016436 -0.000964906 4 1 -0.000065562 -0.000000313 0.000173370 5 1 0.000011551 -0.000005399 -0.000072885 6 1 0.000011373 0.000006104 -0.000072507 7 1 -0.000227992 -0.000000145 0.000010001 8 8 -0.000218817 0.000042934 -0.000501436 9 8 -0.000222950 -0.000047661 -0.000499735 10 6 -0.001122812 -0.000104648 0.000067107 11 6 0.001185630 -0.000244525 -0.000122950 12 6 0.001181005 0.000246686 -0.000121315 13 6 -0.001128432 0.000108891 0.000069126 14 1 -0.000395044 0.000115873 -0.000148277 15 1 0.000163567 -0.000002359 -0.000011361 16 1 0.000162872 0.000002584 -0.000011379 17 1 -0.000396222 -0.000115858 -0.000148555 18 6 0.000755969 0.000106933 0.001071962 19 1 -0.000053568 -0.000008603 0.000153598 20 1 0.000149182 -0.000027821 0.000168785 21 6 0.000758552 -0.000109819 0.001072283 22 1 -0.000053390 0.000008284 0.000153744 23 1 0.000149714 0.000027338 0.000168930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001185630 RMS 0.000446194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000142 at pt 22 Maximum DWI gradient std dev = 0.032190746 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25506 NET REACTION COORDINATE UP TO THIS POINT = 4.63026 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.300840 -0.000205 0.326130 2 6 0 0.390300 -0.778854 -0.798228 3 6 0 0.390408 0.779115 -0.797901 4 1 0 3.354843 -0.000264 0.014968 5 1 0 0.374232 -1.232376 -1.807137 6 1 0 0.374270 1.233063 -1.806618 7 1 0 2.118033 -0.000335 1.410211 8 8 0 1.679584 1.154869 -0.267757 9 8 0 1.679356 -1.155007 -0.268057 10 6 0 -0.650936 -0.671011 1.465375 11 6 0 -0.768427 -1.302364 0.093954 12 6 0 -0.768124 1.302417 0.094653 13 6 0 -0.650750 0.670293 1.465731 14 1 0 -0.574228 -1.310132 2.330556 15 1 0 -0.752442 -2.408460 0.139372 16 1 0 -0.751859 2.408485 0.140673 17 1 0 -0.573863 1.308932 2.331253 18 6 0 -2.079036 0.773560 -0.551992 19 1 0 -2.186270 1.166031 -1.577038 20 1 0 -2.945383 1.156161 0.016257 21 6 0 -2.079180 -0.772838 -0.552472 22 1 0 -2.186396 -1.164648 -1.577773 23 1 0 -2.945650 -1.155628 0.015461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.349604 0.000000 3 C 2.349582 1.557970 0.000000 4 H 1.098974 3.171121 3.171130 0.000000 5 H 3.127442 1.106272 2.250537 3.704350 0.000000 6 H 3.127496 2.250537 1.106272 3.704468 2.465439 7 H 1.099386 2.910044 2.909981 1.864512 3.861359 8 O 1.439742 2.383892 1.443682 2.054449 3.126112 9 O 1.439746 1.443689 2.383894 2.054457 2.019431 10 C 3.234323 2.493933 2.882652 4.312755 3.474972 11 C 3.342144 1.553286 2.543788 4.324703 2.219169 12 C 3.341998 2.543791 1.553285 4.324603 3.368524 13 C 3.234214 2.882589 2.493969 4.312672 3.922040 14 H 3.741611 3.316905 3.883648 4.745029 4.245718 15 H 3.893213 2.200129 3.513577 4.762843 2.538004 16 H 3.892962 3.513573 2.200123 4.762655 4.279943 17 H 3.741427 3.883570 3.316946 4.744882 4.948070 18 C 4.533555 2.927156 2.481664 5.517907 3.408473 19 H 5.011617 3.320819 2.719564 5.882063 3.515888 20 H 5.381084 3.941377 3.454348 6.405480 4.477691 21 C 4.533595 2.481685 2.927056 5.517922 2.793669 22 H 5.011593 2.719539 3.320593 5.882002 2.571772 23 H 5.381188 3.454361 3.941329 6.405551 3.788056 6 7 8 9 10 6 H 0.000000 7 H 3.861342 0.000000 8 O 2.019419 2.083821 0.000000 9 O 3.126227 2.083815 2.309876 0.000000 10 C 3.922051 2.849568 3.430585 2.944367 0.000000 11 C 3.368430 3.429207 3.487347 2.478791 1.514334 12 C 2.219168 3.428959 2.478788 3.487213 2.405626 13 C 3.475002 2.849382 2.944529 3.430325 1.341304 14 H 4.948100 3.132231 4.231682 3.443180 1.078377 15 H 4.279842 3.956478 4.333338 2.766005 2.187994 16 H 2.538056 3.956061 2.765915 4.333167 3.353851 17 H 4.245785 3.131901 3.443343 4.231359 2.162373 18 C 2.793554 4.697290 3.788590 4.233852 2.862870 19 H 2.571685 5.367596 4.081564 4.695073 3.871466 20 H 3.787992 5.377617 4.633680 5.177890 3.271542 21 C 3.408216 4.697390 4.233843 3.788606 2.474259 22 H 3.515452 5.367661 4.694902 4.081604 3.444135 23 H 4.477464 5.377817 5.177973 4.633688 2.757321 11 12 13 14 15 11 C 0.000000 12 C 2.604782 0.000000 13 C 2.405617 1.514336 0.000000 14 H 2.245030 3.444165 2.162374 0.000000 15 H 1.107144 3.711180 3.353847 2.457513 0.000000 16 H 3.711180 1.107144 2.187993 4.319172 4.816945 17 H 3.444158 2.245030 1.078378 2.619064 4.319171 18 C 2.538583 1.554454 2.474241 3.862033 3.516119 19 H 3.300828 2.196426 3.444128 4.898913 4.216505 20 H 3.284740 2.183573 2.757242 4.130491 4.186964 21 C 1.554457 2.538567 2.862897 3.296273 2.216786 22 H 2.196423 3.300745 3.871451 4.230282 2.559665 23 H 2.183574 3.284795 3.271672 3.317707 2.528855 16 17 18 19 20 16 H 0.000000 17 H 2.457507 0.000000 18 C 2.216791 3.296251 0.000000 19 H 2.559640 4.230250 1.102838 0.000000 20 H 2.528901 3.317627 1.104467 1.764919 0.000000 21 C 3.516112 3.862074 1.546399 2.195545 2.189703 22 H 4.216424 4.898913 2.195542 2.330679 2.916016 23 H 4.187039 4.130656 2.189701 2.915958 2.311788 21 22 23 21 C 0.000000 22 H 1.102839 0.000000 23 H 1.104467 1.764920 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): 2.0281821 1.1668983 1.0586634 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 387.8801267866 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000820 0.000000 0.001003 Rot= 1.000000 0.000000 0.000157 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114008539561 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.16D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.65D-06 Max=5.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=9.96D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.94D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.24D-08 Max=3.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.90D-09 Max=3.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000457968 -0.000000916 0.000507456 2 6 0.000049043 -0.000006084 -0.000128893 3 6 0.000049442 0.000007396 -0.000128016 4 1 -0.000188341 -0.000000117 0.000187426 5 1 -0.000007314 -0.000000393 -0.000007787 6 1 -0.000007185 0.000000582 -0.000007676 7 1 -0.000121440 -0.000000070 -0.000159486 8 8 0.000303419 -0.000197146 -0.000393601 9 8 0.000302709 0.000196124 -0.000395717 10 6 -0.000103676 -0.000050966 0.000076531 11 6 0.000133058 0.000002371 0.000036397 12 6 0.000132090 -0.000001753 0.000036170 13 6 -0.000104967 0.000052704 0.000076795 14 1 -0.000051498 0.000052657 -0.000091118 15 1 0.000016123 0.000010242 0.000003731 16 1 0.000015902 -0.000010105 0.000003638 17 1 -0.000051829 -0.000052908 -0.000091703 18 6 0.000029090 0.000020174 0.000179622 19 1 -0.000009960 -0.000005756 0.000041843 20 1 0.000026825 -0.000005130 0.000015992 21 6 0.000029446 -0.000021505 0.000180337 22 1 -0.000009956 0.000005539 0.000041976 23 1 0.000026987 0.000005060 0.000016082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507456 RMS 0.000140751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000235 at pt 15 Maximum DWI gradient std dev = 0.088050290 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24027 NET REACTION COORDINATE UP TO THIS POINT = 4.87053 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.285071 -0.000243 0.342947 2 6 0 0.390594 -0.779171 -0.801767 3 6 0 0.390717 0.779464 -0.801415 4 1 0 3.349280 -0.000293 0.068999 5 1 0 0.372166 -1.233182 -1.810250 6 1 0 0.372286 1.233935 -1.809691 7 1 0 2.063885 -0.000419 1.420186 8 8 0 1.683413 1.152252 -0.276840 9 8 0 1.683190 -1.152405 -0.277253 10 6 0 -0.649369 -0.671008 1.465424 11 6 0 -0.765618 -1.302340 0.093876 12 6 0 -0.765350 1.302411 0.094545 13 6 0 -0.649217 0.670347 1.465767 14 1 0 -0.575997 -1.310129 2.330657 15 1 0 -0.748993 -2.408417 0.139340 16 1 0 -0.748486 2.408462 0.140581 17 1 0 -0.575701 1.309007 2.331328 18 6 0 -2.078347 0.773615 -0.548044 19 1 0 -2.189027 1.166031 -1.572651 20 1 0 -2.942794 1.156147 0.023108 21 6 0 -2.078486 -0.772936 -0.548479 22 1 0 -2.189186 -1.164753 -1.573312 23 1 0 -2.943032 -1.155631 0.022414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.346518 0.000000 3 C 2.346505 1.558636 0.000000 4 H 1.098903 3.180992 3.180997 0.000000 5 H 3.132986 1.106120 2.251408 3.730255 0.000000 6 H 3.133016 2.251409 1.106121 3.730320 2.467117 7 H 1.099713 2.888501 2.888464 1.864926 3.849329 8 O 1.440269 2.382715 1.444027 2.055014 3.124262 9 O 1.440273 1.444031 2.382720 2.055020 2.018759 10 C 3.212603 2.496673 2.885170 4.288246 3.477012 11 C 3.326289 1.553289 2.544123 4.316055 2.219241 12 C 3.326211 2.544124 1.553290 4.316002 3.369187 13 C 3.212548 2.885138 2.496694 4.288204 3.924147 14 H 3.721895 3.320888 3.887262 4.715778 4.248769 15 H 3.878957 2.199723 3.513765 4.753930 2.537533 16 H 3.878824 3.513763 2.199721 4.753831 4.280557 17 H 3.721803 3.887223 3.320912 4.715706 4.951146 18 C 4.520192 2.927659 2.482036 5.517138 3.409606 19 H 5.004724 3.321523 2.720168 5.893062 3.517440 20 H 5.363778 3.941745 3.454565 6.397629 4.478734 21 C 4.520213 2.482045 2.927607 5.517146 2.794564 22 H 5.004709 2.720150 3.321401 5.893027 2.573197 23 H 5.363836 3.454571 3.941722 6.397670 3.788827 6 7 8 9 10 6 H 0.000000 7 H 3.849317 0.000000 8 O 2.018751 2.086458 0.000000 9 O 3.124333 2.086457 2.304658 0.000000 10 C 3.924151 2.795260 3.435350 2.951186 0.000000 11 C 3.369137 3.385289 3.487149 2.481306 1.514344 12 C 2.219239 3.385153 2.481313 3.487077 2.405648 13 C 3.477028 2.795161 2.951283 3.435210 1.341355 14 H 4.951160 3.084359 4.238784 3.453983 1.078187 15 H 4.280504 3.918074 4.332225 2.768868 2.187925 16 H 2.537559 3.917846 2.768832 4.332136 3.353829 17 H 4.248806 3.084184 3.454086 4.238612 2.162331 18 C 2.794503 4.650929 3.790482 4.234624 2.860589 19 H 2.573155 5.329628 4.083516 4.695452 3.869775 20 H 3.788794 5.325064 4.635922 5.178741 3.267808 21 C 3.409468 4.650985 4.234622 3.790484 2.471552 22 H 3.517204 5.329664 4.695357 4.083530 3.442200 23 H 4.478613 5.325176 5.178791 4.635919 2.752822 11 12 13 14 15 11 C 0.000000 12 C 2.604751 0.000000 13 C 2.405645 1.514345 0.000000 14 H 2.244818 3.444041 2.162332 0.000000 15 H 1.107136 3.711135 3.353827 2.457242 0.000000 16 H 3.711135 1.107136 2.187924 4.319039 4.816879 17 H 3.444037 2.244818 1.078187 2.619136 4.319038 18 C 2.538682 1.554512 2.471540 3.858234 3.516391 19 H 3.300948 2.196588 3.442194 4.895819 4.216786 20 H 3.284701 2.183520 2.752774 4.124201 4.187170 21 C 1.554513 2.538675 2.860605 3.291728 2.217081 22 H 2.196586 3.300903 3.869767 4.226640 2.560084 23 H 2.183520 3.284734 3.267882 3.309791 2.529220 16 17 18 19 20 16 H 0.000000 17 H 2.457240 0.000000 18 C 2.217083 3.291713 0.000000 19 H 2.560070 4.226619 1.102750 0.000000 20 H 2.529245 3.309739 1.104452 1.764853 0.000000 21 C 3.516389 3.858255 1.546551 2.195618 2.189772 22 H 4.216742 4.895819 2.195617 2.330784 2.916001 23 H 4.187214 4.124292 2.189771 2.915968 2.311779 21 22 23 21 C 0.000000 22 H 1.102751 0.000000 23 H 1.104452 1.764854 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): 2.0267718 1.1685044 1.0611418 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 387.9878023221 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000697 -0.000001 0.000952 Rot= 1.000000 0.000001 0.000210 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056286962 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.62D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.11D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.77D-09 Max=3.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049914 -0.000001061 0.000035457 2 6 0.000032590 -0.000007622 -0.000035977 3 6 0.000032544 0.000007658 -0.000035655 4 1 -0.000384778 -0.000000149 0.000095071 5 1 -0.000004141 0.000003711 -0.000000853 6 1 -0.000004034 -0.000003627 -0.000000888 7 1 0.000056356 -0.000000116 -0.000373185 8 8 0.000126018 -0.000215286 0.000146100 9 8 0.000126569 0.000216096 0.000144979 10 6 0.000016099 -0.000007725 -0.000003164 11 6 0.000014363 -0.000001297 -0.000009636 12 6 0.000014020 0.000001472 -0.000009890 13 6 0.000015833 0.000008361 -0.000003290 14 1 0.000001809 0.000000776 -0.000002454 15 1 0.000000643 0.000000635 -0.000000545 16 1 0.000000577 -0.000000596 -0.000000592 17 1 0.000001759 -0.000000746 -0.000002527 18 6 -0.000000817 0.000001406 0.000021575 19 1 -0.000000933 -0.000000887 0.000005003 20 1 0.000003544 -0.000000719 0.000001587 21 6 -0.000000803 -0.000001849 0.000022103 22 1 -0.000000956 0.000000809 0.000005145 23 1 0.000003650 0.000000756 0.000001635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384778 RMS 0.000083213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000809 at pt 21 Maximum DWI gradient std dev = 0.428162346 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25107 NET REACTION COORDINATE UP TO THIS POINT = 5.12159 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000330 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.366951 -0.000120 0.324547 2 6 0 0.597420 -0.692508 -0.971557 3 6 0 0.597377 0.692781 -0.971258 4 1 0 3.412553 -0.000131 -0.007605 5 1 0 0.242604 -1.420929 -1.675041 6 1 0 0.242897 1.421334 -1.674804 7 1 0 2.199730 -0.000287 1.409572 8 8 0 1.711563 1.164641 -0.247206 9 8 0 1.711433 -1.164673 -0.247536 10 6 0 -0.639721 -0.710014 1.445128 11 6 0 -1.041173 -1.360680 0.299295 12 6 0 -1.040481 1.360555 0.299876 13 6 0 -0.639394 0.709178 1.445468 14 1 0 -0.166065 -1.247552 2.261529 15 1 0 -0.876156 -2.431211 0.184273 16 1 0 -0.875138 2.431116 0.185498 17 1 0 -0.165532 1.246125 2.262131 18 6 0 -2.118008 0.771565 -0.578145 19 1 0 -2.052385 1.158108 -1.611678 20 1 0 -3.093752 1.136475 -0.189328 21 6 0 -2.118260 -0.770777 -0.578629 22 1 0 -2.052460 -1.156685 -1.612392 23 1 0 -3.094240 -1.135615 -0.190341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.300115 0.000000 3 C 2.300134 1.385290 0.000000 4 H 1.097091 3.055089 3.055155 0.000000 5 H 3.244981 1.073024 2.255869 3.853256 0.000000 6 H 3.244926 2.255786 1.073043 3.853159 2.842264 7 H 1.097835 2.952345 2.952326 1.865296 3.919617 8 O 1.453651 2.283638 1.410076 2.075444 3.298746 9 O 1.453673 1.410026 2.283644 2.075460 2.064194 10 C 3.286294 2.714993 3.055678 4.362945 3.319541 11 C 3.669751 2.178647 2.918194 4.667007 2.355783 12 C 3.669147 2.917932 2.178137 4.666425 3.644621 13 C 3.285982 3.055559 2.714855 4.362661 3.879801 14 H 3.424056 3.368060 3.846902 4.417187 3.961522 15 H 4.055567 2.555476 3.642236 4.933558 2.393604 16 H 4.054798 3.642009 2.555033 4.932803 4.421449 17 H 3.423570 3.846704 3.367941 4.416735 4.772952 18 C 4.639527 3.109956 2.744824 5.613211 3.403337 19 H 4.961955 3.294845 2.765485 5.812067 3.452887 20 H 5.601357 4.193067 3.799041 6.607337 4.458580 21 C 4.639694 2.745075 3.109798 5.613364 2.683002 22 H 4.961912 2.765501 3.294422 5.811999 2.311076 23 H 5.601703 3.799342 4.192959 6.607653 3.663369 6 7 8 9 10 6 H 0.000000 7 H 3.919640 0.000000 8 O 2.064197 2.083333 0.000000 9 O 3.298655 2.083322 2.329313 0.000000 10 C 3.880159 2.927022 3.450632 2.932533 0.000000 11 C 3.644929 3.686032 3.775376 2.813233 1.377485 12 C 2.355868 3.685415 2.812726 3.774846 2.399888 13 C 3.319895 2.926646 2.932506 3.450213 1.419192 14 H 4.773356 2.806865 3.954480 3.134849 1.086190 15 H 4.421601 4.107533 4.451136 2.913108 2.146667 16 H 2.393823 4.106689 2.912424 4.450569 3.392460 17 H 3.961940 2.806219 3.134788 3.953906 2.172286 18 C 2.683046 4.815562 3.863890 4.303828 2.911020 19 H 2.311189 5.343250 4.003640 4.628448 3.850917 20 H 3.663470 5.645323 4.805747 5.328084 3.478971 21 C 3.403236 4.815770 4.303862 3.864108 2.507063 22 H 3.452353 5.343280 4.628192 4.003722 3.397613 23 H 4.458487 5.645778 5.328242 4.806102 2.980027 11 12 13 14 15 11 C 0.000000 12 C 2.721236 0.000000 13 C 2.399886 1.377513 0.000000 14 H 2.151505 3.378595 2.172277 0.000000 15 H 1.089264 3.797085 3.392449 2.494048 0.000000 16 H 3.797136 1.089276 2.146665 4.283140 4.862328 17 H 3.378595 2.151528 1.086184 2.493677 4.283139 18 C 2.544787 1.509601 2.507030 3.993828 3.518700 19 H 3.319438 2.172321 3.397679 4.934282 4.182364 20 H 3.269193 2.122606 2.979768 4.501293 4.217309 21 C 1.509588 2.544790 2.911062 3.479207 2.209499 22 H 2.172295 3.319243 3.850806 4.309758 2.497222 23 H 2.122613 3.269420 3.479282 3.820786 2.595920 16 17 18 19 20 16 H 0.000000 17 H 2.494023 0.000000 18 C 2.209522 3.479157 0.000000 19 H 2.497259 4.309798 1.105402 0.000000 20 H 2.595928 3.820491 1.111942 1.762950 0.000000 21 C 3.518716 3.993865 1.542341 2.189093 2.177326 22 H 4.182202 4.934159 2.189089 2.314793 2.892747 23 H 4.217493 4.501626 2.177328 2.892547 2.272091 21 22 23 21 C 0.000000 22 H 1.105405 0.000000 23 H 1.111941 1.762947 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): 1.9491013 1.0783835 0.9917477 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9766511424 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= 0.005467 0.000000 -0.004291 Rot= 1.000000 0.000000 -0.000501 0.000002 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710677539882E-02 A.U. after 18 cycles NFock= 17 Conv=0.44D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.97D-04 Max=8.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=2.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.40D-05 Max=5.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.89D-06 Max=9.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.03D-07 Max=6.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-09 Max=1.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000645359 -0.000000409 0.000358023 2 6 0.007912398 0.002525050 -0.007687449 3 6 0.007931207 -0.002524473 -0.007700753 4 1 0.000044755 0.000000078 0.000031209 5 1 -0.000600809 -0.000104881 0.000966831 6 1 -0.000607734 0.000107042 0.000974558 7 1 0.000016685 0.000000095 0.000020063 8 8 0.000224717 0.000324448 0.000616291 9 8 0.000227473 -0.000326013 0.000617075 10 6 -0.000545160 -0.002537925 -0.000925125 11 6 -0.008153092 -0.003133431 0.007009393 12 6 -0.008160766 0.003133878 0.007022196 13 6 -0.000545244 0.002540098 -0.000928131 14 1 0.000529411 0.000159796 -0.000256399 15 1 -0.000200978 -0.000071232 0.000083757 16 1 -0.000197247 0.000068480 0.000078669 17 1 0.000529836 -0.000160050 -0.000256658 18 6 0.000331688 -0.000038514 0.000157098 19 1 0.000264202 0.000025831 0.000064482 20 1 -0.000121295 -0.000067253 -0.000233633 21 6 0.000332119 0.000038249 0.000157038 22 1 0.000263539 -0.000026315 0.000064317 23 1 -0.000121067 0.000067453 -0.000232853 ------------------------------------------------------------------- Cartesian Forces: Max 0.008160766 RMS 0.002768065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000020149 at pt 18 Maximum DWI gradient std dev = 0.030972393 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 0.25778 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.367984 -0.000122 0.325113 2 6 0 0.610609 -0.687425 -0.983990 3 6 0 0.610594 0.687697 -0.983711 4 1 0 3.413563 -0.000130 -0.006951 5 1 0 0.230163 -1.426777 -1.660714 6 1 0 0.230359 1.427230 -1.660381 7 1 0 2.200074 -0.000285 1.409997 8 8 0 1.711961 1.165074 -0.246442 9 8 0 1.711833 -1.165107 -0.246771 10 6 0 -0.640783 -0.714524 1.443182 11 6 0 -1.054425 -1.365508 0.311331 12 6 0 -1.053748 1.365384 0.311931 13 6 0 -0.640454 0.713692 1.443521 14 1 0 -0.155598 -1.245094 2.257400 15 1 0 -0.880829 -2.433416 0.186478 16 1 0 -0.879757 2.433301 0.187644 17 1 0 -0.155053 1.243664 2.257994 18 6 0 -2.117637 0.771516 -0.577854 19 1 0 -2.047162 1.158389 -1.610745 20 1 0 -3.096585 1.135208 -0.194305 21 6 0 -2.117888 -0.770729 -0.578338 22 1 0 -2.047248 -1.156973 -1.611457 23 1 0 -3.097064 -1.134344 -0.195303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.296629 0.000000 3 C 2.296636 1.375122 0.000000 4 H 1.097042 3.046889 3.046933 0.000000 5 H 3.247943 1.072071 2.252569 3.860607 0.000000 6 H 3.247917 2.252523 1.072087 3.860567 2.854008 7 H 1.097800 2.954612 2.954590 1.865555 3.917230 8 O 1.454209 2.277873 1.408710 2.076176 3.303571 9 O 1.454227 1.408676 2.277870 2.076191 2.064716 10 C 3.288332 2.730912 3.069524 4.364741 3.301519 11 C 3.684746 2.215850 2.943650 4.682785 2.354333 12 C 3.684160 2.943385 2.215396 4.682220 3.651838 13 C 3.288018 3.069381 2.730797 4.364454 3.869866 14 H 3.413525 3.377081 3.850653 4.406374 3.941248 15 H 4.061394 2.577376 3.651716 4.939645 2.379021 16 H 4.060575 3.651417 2.576887 4.938831 4.421375 17 H 3.413026 3.850429 3.376976 4.405907 4.757723 18 C 4.640213 3.120381 2.759527 5.613870 3.393707 19 H 4.958145 3.295997 2.770990 5.808083 3.445547 20 H 5.605380 4.205815 3.816622 6.611060 4.447626 21 C 4.640378 2.759744 3.120248 5.614023 2.667448 22 H 4.958113 2.770991 3.295603 5.808027 2.293866 23 H 5.605715 3.816883 4.205728 6.611367 3.647381 6 7 8 9 10 6 H 0.000000 7 H 3.917243 0.000000 8 O 2.064726 2.083292 0.000000 9 O 3.303524 2.083283 2.330181 0.000000 10 C 3.870155 2.929454 3.452987 2.931513 0.000000 11 C 3.652082 3.696303 3.790494 2.829102 1.369659 12 C 2.354308 3.695695 2.828613 3.789983 2.403391 13 C 3.301766 2.929075 2.931480 3.452568 1.428216 14 H 4.758076 2.795859 3.945365 3.124831 1.086213 15 H 4.421562 4.112066 4.456356 2.918597 2.142783 16 H 2.379018 4.111186 2.917847 4.455737 3.397395 17 H 3.941561 2.795198 3.124758 3.944780 2.175857 18 C 2.667379 4.815584 3.864006 4.304064 2.911013 19 H 2.293870 5.339140 3.999046 4.624835 3.848659 20 H 3.647357 5.649577 4.808921 5.330580 3.483366 21 C 3.393539 4.815792 4.304094 3.864225 2.504305 22 H 3.444995 5.339180 4.624588 3.999140 3.391862 23 H 4.447455 5.650021 5.330727 4.809271 2.982314 11 12 13 14 15 11 C 0.000000 12 C 2.730892 0.000000 13 C 2.403393 1.369676 0.000000 14 H 2.146991 3.377295 2.175851 0.000000 15 H 1.089106 3.804802 3.397385 2.495353 0.000000 16 H 3.804833 1.089113 2.142790 4.282393 4.866717 17 H 3.377298 2.147006 1.086209 2.488759 4.282388 18 C 2.547143 1.508726 2.504271 3.994368 3.519302 19 H 3.324148 2.174028 3.391920 4.931256 4.182273 20 H 3.267976 2.117177 2.982068 4.508448 4.217777 21 C 1.508717 2.547146 2.911054 3.480950 2.209023 22 H 2.174005 3.323965 3.848552 4.307454 2.494475 23 H 2.117189 3.268189 3.483664 3.831480 2.597122 16 17 18 19 20 16 H 0.000000 17 H 2.495353 0.000000 18 C 2.209041 3.480904 0.000000 19 H 2.494481 4.307492 1.105216 0.000000 20 H 2.597163 3.831207 1.112529 1.762988 0.000000 21 C 3.519305 3.994407 1.542245 2.189147 2.176678 22 H 4.182089 4.931137 2.189146 2.315362 2.891975 23 H 4.217960 4.508771 2.176677 2.891781 2.269552 21 22 23 21 C 0.000000 22 H 1.105219 0.000000 23 H 1.112527 1.762986 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): 1.9431889 1.0746657 0.9886948 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7319263714 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000082 0.000000 0.000199 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.942989346555E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=7.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.20D-06 Max=9.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.20D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.36D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.33D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.69D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001065609 -0.000001694 0.000588855 2 6 0.012467753 0.003636724 -0.012124881 3 6 0.012480980 -0.003635399 -0.012138914 4 1 0.000083851 -0.000000019 0.000057157 5 1 -0.000830257 -0.000272803 0.001217492 6 1 -0.000831550 0.000272329 0.001220891 7 1 0.000032509 0.000000097 0.000033492 8 8 0.000646524 0.000535586 0.000986439 9 8 0.000649128 -0.000536645 0.000987642 10 6 -0.000815177 -0.003502334 -0.001259334 11 6 -0.012836721 -0.004898240 0.010908153 12 6 -0.012846764 0.004901102 0.010920745 13 6 -0.000813155 0.003503715 -0.001257238 14 1 0.000812067 0.000217696 -0.000355645 15 1 -0.000467621 -0.000197621 0.000240577 16 1 -0.000466317 0.000196921 0.000239664 17 1 0.000812604 -0.000218006 -0.000356018 18 6 0.000216672 -0.000013516 0.000396848 19 1 0.000462251 0.000024412 0.000099157 20 1 -0.000251384 -0.000118973 -0.000451068 21 6 0.000217975 0.000012312 0.000397042 22 1 0.000461812 -0.000024805 0.000099276 23 1 -0.000250790 0.000119162 -0.000450330 ------------------------------------------------------------------- Cartesian Forces: Max 0.012846764 RMS 0.004324220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015873 at pt 45 Maximum DWI gradient std dev = 0.019006105 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.51554 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.369140 -0.000124 0.325748 2 6 0 0.623965 -0.683463 -0.996865 3 6 0 0.623963 0.683735 -0.996598 4 1 0 3.414728 -0.000131 -0.006181 5 1 0 0.219842 -1.431947 -1.648086 6 1 0 0.220021 1.432406 -1.647733 7 1 0 2.200523 -0.000284 1.410471 8 8 0 1.712609 1.165512 -0.245646 9 8 0 1.712483 -1.165547 -0.245974 10 6 0 -0.641670 -0.718186 1.441845 11 6 0 -1.068077 -1.370648 0.322995 12 6 0 -1.067410 1.370526 0.323607 13 6 0 -0.641339 0.717355 1.442186 14 1 0 -0.145360 -1.242680 2.253379 15 1 0 -0.887785 -2.436358 0.190323 16 1 0 -0.886701 2.436239 0.191481 17 1 0 -0.144808 1.241246 2.253970 18 6 0 -2.117584 0.771518 -0.577354 19 1 0 -2.041010 1.158578 -1.609620 20 1 0 -3.100286 1.133699 -0.200540 21 6 0 -2.117833 -0.770733 -0.577839 22 1 0 -2.041100 -1.157167 -1.610330 23 1 0 -3.100757 -1.132833 -0.201530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293882 0.000000 3 C 2.293885 1.367198 0.000000 4 H 1.097010 3.039203 3.039238 0.000000 5 H 3.250480 1.071276 2.250302 3.866942 0.000000 6 H 3.250459 2.250267 1.071286 3.866911 2.864353 7 H 1.097750 2.957623 2.957602 1.865796 3.915038 8 O 1.454728 2.273364 1.407547 2.076843 3.307867 9 O 1.454742 1.407520 2.273358 2.076856 2.065155 10 C 3.290329 2.747789 3.084350 4.366548 3.286234 11 C 3.700379 2.253278 2.970659 4.699171 2.355346 12 C 3.699806 2.970399 2.252858 4.698619 3.660389 13 C 3.290014 3.084194 2.747688 4.366260 3.861465 14 H 3.403295 3.386542 3.855553 4.395881 3.923088 15 H 4.069538 2.601431 3.664580 4.948276 2.369689 16 H 4.068709 3.664262 2.600944 4.947449 4.423947 17 H 3.402790 3.855314 3.386447 4.395407 4.743940 18 C 4.641306 3.131940 2.774807 5.614994 3.386043 19 H 4.953550 3.297070 2.775491 5.803334 3.438568 20 H 5.610451 4.219746 3.834868 6.615796 4.438601 21 C 4.641469 2.775006 3.131818 5.615145 2.654686 22 H 4.953521 2.775483 3.296688 5.803282 2.277892 23 H 5.610777 3.835107 4.219667 6.616095 3.634332 6 7 8 9 10 6 H 0.000000 7 H 3.915048 0.000000 8 O 2.065163 2.083235 0.000000 9 O 3.307828 2.083226 2.331059 0.000000 10 C 3.861742 2.931625 3.455224 2.931024 0.000000 11 C 3.660612 3.707323 3.806268 2.845577 1.363582 12 C 2.355311 3.706722 2.845099 3.805772 2.407162 13 C 3.286463 2.931244 2.930988 3.454806 1.435541 14 H 4.744287 2.785177 3.936568 3.115172 1.086280 15 H 4.424141 4.118357 4.463809 2.926895 2.139859 16 H 2.369646 4.117467 2.926130 4.463181 3.402036 17 H 3.923382 2.784505 3.115095 3.935976 2.178484 18 C 2.654596 4.815930 3.864665 4.304817 2.911135 19 H 2.277871 5.334277 3.993761 4.620584 3.846015 20 H 3.634286 5.655074 4.813212 5.333980 3.488797 21 C 3.385861 4.816136 4.304844 3.864885 2.502188 22 H 3.438016 5.334321 4.620339 3.993861 3.386279 23 H 4.438414 5.655509 5.334119 4.813556 2.986590 11 12 13 14 15 11 C 0.000000 12 C 2.741174 0.000000 13 C 2.407166 1.363594 0.000000 14 H 2.143400 3.376839 2.178478 0.000000 15 H 1.088966 3.813450 3.402030 2.496450 0.000000 16 H 3.813474 1.088971 2.139867 4.281992 4.872598 17 H 3.376844 2.143410 1.086276 2.483927 4.281989 18 C 2.549700 1.507782 2.502155 3.994961 3.520256 19 H 3.328450 2.174899 3.386337 4.927706 4.182498 20 H 3.267372 2.112676 2.986355 4.516690 4.218204 21 C 1.507776 2.549703 2.911176 3.482696 2.208483 22 H 2.174878 3.328275 3.845909 4.304577 2.491750 23 H 2.112693 3.267579 3.489088 3.843567 2.598071 16 17 18 19 20 16 H 0.000000 17 H 2.496452 0.000000 18 C 2.208501 3.482655 0.000000 19 H 2.491749 4.304618 1.105102 0.000000 20 H 2.598125 3.843310 1.113044 1.763006 0.000000 21 C 3.520258 3.995000 1.542251 2.189227 2.175875 22 H 4.182311 4.927587 2.189227 2.315745 2.890925 23 H 4.218386 4.517008 2.175873 2.890734 2.266532 21 22 23 21 C 0.000000 22 H 1.105105 0.000000 23 H 1.113042 1.763004 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): 1.9364978 1.0705182 0.9853477 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4393707515 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000086 0.000000 0.000180 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.124545266571E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=7.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.66D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.54D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=7.36D-08 Max=5.82D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.00D-08 Max=7.44D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.06D-09 Max=8.05D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001362245 -0.000001807 0.000751220 2 6 0.014680311 0.003236663 -0.014493710 3 6 0.014693753 -0.003236235 -0.014507856 4 1 0.000113989 -0.000000051 0.000077597 5 1 -0.000759179 -0.000307566 0.001162208 6 1 -0.000760362 0.000307889 0.001163720 7 1 0.000048949 0.000000104 0.000044177 8 8 0.001155866 0.000630272 0.001179884 9 8 0.001158661 -0.000631721 0.001181197 10 6 -0.000802756 -0.003333651 -0.000939648 11 6 -0.015270330 -0.005898936 0.012414144 12 6 -0.015280984 0.005902429 0.012428559 13 6 -0.000800983 0.003334590 -0.000937272 14 1 0.000916148 0.000234898 -0.000388868 15 1 -0.000776693 -0.000311870 0.000449572 16 1 -0.000775775 0.000311588 0.000449110 17 1 0.000916715 -0.000235303 -0.000389170 18 6 -0.000158289 0.000042459 0.000697841 19 1 0.000623318 0.000012292 0.000129370 20 1 -0.000375810 -0.000156391 -0.000650199 21 6 -0.000156641 -0.000043589 0.000698004 22 1 0.000622903 -0.000012738 0.000129550 23 1 -0.000375057 0.000156674 -0.000649431 ------------------------------------------------------------------- Cartesian Forces: Max 0.015280984 RMS 0.005054434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010556 at pt 45 Maximum DWI gradient std dev = 0.010370261 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.77332 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.370418 -0.000125 0.326447 2 6 0 0.637416 -0.680546 -1.010080 3 6 0 0.637425 0.680819 -1.009826 4 1 0 3.416063 -0.000131 -0.005273 5 1 0 0.212170 -1.436351 -1.637823 6 1 0 0.212338 1.436815 -1.637458 7 1 0 2.201091 -0.000283 1.410996 8 8 0 1.713538 1.165944 -0.244843 9 8 0 1.713414 -1.165980 -0.245170 10 6 0 -0.642398 -0.721078 1.441048 11 6 0 -1.082010 -1.375958 0.334304 12 6 0 -1.081353 1.375839 0.334929 13 6 0 -0.642065 0.720248 1.441391 14 1 0 -0.135555 -1.240391 2.249531 15 1 0 -0.897381 -2.440076 0.196088 16 1 0 -0.896288 2.439955 0.197243 17 1 0 -0.134997 1.238952 2.250120 18 6 0 -2.117920 0.771571 -0.576630 19 1 0 -2.033881 1.158604 -1.608291 20 1 0 -3.104883 1.132040 -0.208139 21 6 0 -2.118168 -0.770787 -0.577114 22 1 0 -2.033975 -1.157197 -1.608999 23 1 0 -3.105345 -1.131170 -0.209120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291850 0.000000 3 C 2.291850 1.361365 0.000000 4 H 1.097001 3.032076 3.032103 0.000000 5 H 3.252558 1.070577 2.248917 3.872064 0.000000 6 H 3.252543 2.248891 1.070585 3.872041 2.873166 7 H 1.097688 2.961326 2.961306 1.866005 3.913234 8 O 1.455191 2.270056 1.406615 2.077431 3.311562 9 O 1.455203 1.406594 2.270048 2.077442 2.065507 10 C 3.292289 2.765428 3.100007 4.368376 3.274347 11 C 3.716482 2.290718 2.998912 4.716023 2.359626 12 C 3.715922 2.998656 2.290332 4.715483 3.670608 13 C 3.291974 3.099840 2.765342 4.368087 3.855152 14 H 3.393584 3.396465 3.861600 4.385929 3.907791 15 H 4.080301 2.628000 3.681011 4.959806 2.366811 16 H 4.079468 3.680680 2.627518 4.958972 4.429660 17 H 3.393072 3.861347 3.396380 4.385448 4.732216 18 C 4.642870 3.144582 2.790667 5.616667 3.380883 19 H 4.948102 3.297901 2.778905 5.797777 3.432114 20 H 5.616627 4.234782 3.853722 6.621609 4.432095 21 C 4.643032 2.790850 3.144470 5.616816 2.645478 22 H 4.948075 2.778890 3.297528 5.797729 2.263609 23 H 5.616945 3.853940 4.234709 6.621900 3.624946 6 7 8 9 10 6 H 0.000000 7 H 3.913243 0.000000 8 O 2.065515 2.083170 0.000000 9 O 3.311531 2.083162 2.331924 0.000000 10 C 3.855422 2.933578 3.457385 2.931061 0.000000 11 C 3.670814 3.718938 3.822534 2.862565 1.359047 12 C 2.359590 3.718343 2.862098 3.822052 2.411067 13 C 3.274567 2.933194 2.931023 3.456968 1.441326 14 H 4.732562 2.775054 3.928294 3.106084 1.086379 15 H 4.429859 4.126635 4.473779 2.938414 2.137731 16 H 2.366742 4.125739 2.937641 4.473146 3.406412 17 H 3.908075 2.774372 3.106002 3.927695 2.180314 18 C 2.645375 4.816667 3.865965 4.306169 2.911390 19 H 2.263570 5.328612 3.987755 4.615626 3.842902 20 H 3.624885 5.661901 4.818680 5.338376 3.495382 21 C 3.380694 4.816873 4.306193 3.866185 2.500669 22 H 3.431564 5.328659 4.615383 3.987861 3.380750 23 H 4.431897 5.662327 5.338506 4.819020 2.992881 11 12 13 14 15 11 C 0.000000 12 C 2.751797 0.000000 13 C 2.411072 1.359056 0.000000 14 H 2.140619 3.377113 2.180308 0.000000 15 H 1.088825 3.822869 3.406407 2.497249 0.000000 16 H 3.822887 1.088829 2.137739 4.282002 4.880031 17 H 3.377119 2.140626 1.086376 2.479343 4.282000 18 C 2.552409 1.506835 2.500638 3.995616 3.521574 19 H 3.332226 2.174995 3.380808 4.923576 4.183050 20 H 3.267463 2.109273 2.992657 4.526088 4.218587 21 C 1.506830 2.552413 2.911431 3.484423 2.207870 22 H 2.174976 3.332059 3.842797 4.301066 2.489169 23 H 2.109293 3.267664 3.495666 3.857012 2.598564 16 17 18 19 20 16 H 0.000000 17 H 2.497253 0.000000 18 C 2.207888 3.484385 0.000000 19 H 2.489162 4.301109 1.105071 0.000000 20 H 2.598628 3.856771 1.113472 1.763002 0.000000 21 C 3.521574 3.995656 1.542358 2.189287 2.174972 22 H 4.182863 4.923458 2.189287 2.315801 2.889612 23 H 4.218767 4.526401 2.174970 2.889425 2.263211 21 22 23 21 C 0.000000 22 H 1.105073 0.000000 23 H 1.113469 1.763000 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): 1.9291594 1.0659477 0.9817205 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1002329177 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000091 0.000000 0.000151 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.157684246915E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.01D-04 Max=6.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.42D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.66D-06 Max=8.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.72D-07 Max=3.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.19D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.85D-09 Max=6.84D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001549921 -0.000001740 0.000848390 2 6 0.015432314 0.002475335 -0.015409654 3 6 0.015444682 -0.002474622 -0.015423578 4 1 0.000136426 -0.000000076 0.000096165 5 1 -0.000543423 -0.000282212 0.000936915 6 1 -0.000544176 0.000282334 0.000937872 7 1 0.000061089 0.000000104 0.000051185 8 8 0.001634917 0.000633808 0.001212589 9 8 0.001637610 -0.000635594 0.001213993 10 6 -0.000712922 -0.002770871 -0.000530413 11 6 -0.016165090 -0.006187604 0.012692263 12 6 -0.016175488 0.006191498 0.012706623 13 6 -0.000711531 0.002771243 -0.000527878 14 1 0.000907835 0.000226803 -0.000383628 15 1 -0.001065444 -0.000401025 0.000656516 16 1 -0.001064838 0.000400899 0.000656405 17 1 0.000908378 -0.000227252 -0.000383897 18 6 -0.000636757 0.000098167 0.000976004 19 1 0.000739754 -0.000006983 0.000155738 20 1 -0.000469371 -0.000171211 -0.000807194 21 6 -0.000634714 -0.000099089 0.000976044 22 1 0.000739355 0.000006512 0.000155947 23 1 -0.000468527 0.000171577 -0.000806407 ------------------------------------------------------------------- Cartesian Forces: Max 0.016175488 RMS 0.005287798 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006428 at pt 34 Maximum DWI gradient std dev = 0.007221805 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.03110 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.371808 -0.000127 0.327202 2 6 0 0.650901 -0.678434 -1.023483 3 6 0 0.650921 0.678707 -1.023241 4 1 0 3.417573 -0.000132 -0.004188 5 1 0 0.207285 -1.439981 -1.630197 6 1 0 0.207446 1.440448 -1.629825 7 1 0 2.201746 -0.000282 1.411565 8 8 0 1.714743 1.166349 -0.244071 9 8 0 1.714621 -1.166385 -0.244398 10 6 0 -0.643013 -0.723341 1.440643 11 6 0 -1.096085 -1.381241 0.345330 12 6 0 -1.095437 1.381126 0.345967 13 6 0 -0.642680 0.722510 1.440988 14 1 0 -0.126359 -1.238266 2.245884 15 1 0 -0.909611 -2.444467 0.203785 16 1 0 -0.908514 2.444345 0.204941 17 1 0 -0.125795 1.236822 2.246470 18 6 0 -2.118670 0.771664 -0.575692 19 1 0 -2.025845 1.158434 -1.606741 20 1 0 -3.110241 1.130374 -0.216994 21 6 0 -2.118916 -0.770880 -0.576176 22 1 0 -2.025943 -1.157032 -1.607446 23 1 0 -3.110694 -1.129500 -0.217967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290409 0.000000 3 C 2.290408 1.357141 0.000000 4 H 1.097015 3.025480 3.025501 0.000000 5 H 3.254190 1.069977 2.248121 3.875954 0.000000 6 H 3.254178 2.248102 1.069982 3.875936 2.880429 7 H 1.097618 2.965548 2.965530 1.866170 3.911895 8 O 1.455594 2.267701 1.405922 2.077944 3.314623 9 O 1.455603 1.405906 2.267691 2.077954 2.065758 10 C 3.294228 2.783549 3.116204 4.370232 3.265981 11 C 3.732839 2.327992 3.027937 4.733152 2.367473 12 C 3.732291 3.027685 2.327635 4.732625 3.682520 13 C 3.293913 3.116026 2.783478 4.369942 3.851102 14 H 3.384548 3.406803 3.868608 4.376671 3.895640 15 H 4.093622 2.657115 3.700685 4.974188 2.370641 16 H 4.092787 3.700345 2.656641 4.973352 4.438550 17 H 3.384030 3.868341 3.406728 4.376183 4.722792 18 C 4.644919 3.158136 2.807058 5.618921 3.378375 19 H 4.941837 3.298369 2.781309 5.791480 3.426248 20 H 5.623793 4.250694 3.873031 6.628399 4.428301 21 C 4.645079 2.807225 3.158032 5.619068 2.640050 22 H 4.941813 2.781288 3.298005 5.791435 2.251197 23 H 5.624102 3.873230 4.250626 6.628682 3.619361 6 7 8 9 10 6 H 0.000000 7 H 3.911904 0.000000 8 O 2.065766 2.083107 0.000000 9 O 3.314599 2.083099 2.332734 0.000000 10 C 3.851368 2.935356 3.459509 2.931567 0.000000 11 C 3.682710 3.730897 3.839057 2.879932 1.355661 12 C 2.367441 3.730309 2.879476 3.838589 2.414908 13 C 3.266197 2.934971 2.931528 3.459092 1.445851 14 H 4.723140 2.765640 3.920676 3.097721 1.086505 15 H 4.438750 4.136824 4.486179 2.953126 2.136157 16 H 2.370557 4.135924 2.952348 4.485545 3.410525 17 H 3.895918 2.764949 3.097635 3.920071 2.181539 18 C 2.639940 4.817789 3.867920 4.308121 2.911736 19 H 2.251144 5.322153 3.981071 4.609972 3.839250 20 H 3.619293 5.669902 4.825194 5.343701 3.503031 21 C 3.378181 4.817993 4.308142 3.868139 2.499621 22 H 3.425701 5.322204 4.609731 3.981182 3.375119 23 H 4.428094 5.670320 5.343822 4.825527 3.000900 11 12 13 14 15 11 C 0.000000 12 C 2.762367 0.000000 13 C 2.414915 1.355668 0.000000 14 H 2.138438 3.377871 2.181533 0.000000 15 H 1.088695 3.832742 3.410523 2.497714 0.000000 16 H 3.832754 1.088698 2.136164 4.282387 4.888813 17 H 3.377877 2.138444 1.086503 2.475088 4.282385 18 C 2.555183 1.505957 2.499592 3.996299 3.523195 19 H 3.335413 2.174470 3.375178 4.918834 4.183883 20 H 3.268217 2.106950 3.000686 4.536493 4.218923 21 C 1.505954 2.555188 2.911776 3.486080 2.207181 22 H 2.174452 3.335253 3.839147 4.296879 2.486815 23 H 2.106971 3.268413 3.503308 3.871517 2.598418 16 17 18 19 20 16 H 0.000000 17 H 2.497720 0.000000 18 C 2.207199 3.486047 0.000000 19 H 2.486802 4.296925 1.105111 0.000000 20 H 2.598490 3.871292 1.113800 1.762980 0.000000 21 C 3.523193 3.996340 1.542544 2.189287 2.174053 22 H 4.183696 4.918716 2.189288 2.315465 2.888128 23 H 4.219101 4.536800 2.174051 2.887945 2.259874 21 22 23 21 C 0.000000 22 H 1.105113 0.000000 23 H 1.113797 1.762978 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): 1.9214325 1.0610111 0.9778668 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7235632394 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000095 0.000000 0.000121 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.191346044423E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.78D-04 Max=6.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.60D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.22D-05 Max=3.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.01D-06 Max=7.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.26D-06 Max=1.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.21D-07 Max=2.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=3.46D-08 Max=2.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=5.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001654671 -0.000001575 0.000897735 2 6 0.015337492 0.001758577 -0.015388070 3 6 0.015348380 -0.001757655 -0.015400989 4 1 0.000152385 -0.000000093 0.000113924 5 1 -0.000283089 -0.000232021 0.000647802 6 1 -0.000283571 0.000232044 0.000648385 7 1 0.000066593 0.000000100 0.000054818 8 8 0.002031004 0.000570848 0.001118479 9 8 0.002033377 -0.000572843 0.001119954 10 6 -0.000620239 -0.002158940 -0.000198219 11 6 -0.016113805 -0.005978455 0.012345462 12 6 -0.016123441 0.005982288 0.012358906 13 6 -0.000619314 0.002158872 -0.000195790 14 1 0.000835560 0.000204968 -0.000356904 15 1 -0.001303511 -0.000457219 0.000833276 16 1 -0.001303146 0.000457214 0.000833409 17 1 0.000836047 -0.000205417 -0.000357139 18 6 -0.001112106 0.000136878 0.001197574 19 1 0.000813777 -0.000028567 0.000178698 20 1 -0.000525801 -0.000164160 -0.000914251 21 6 -0.001109750 -0.000137531 0.001197497 22 1 0.000813409 0.000028093 0.000178926 23 1 -0.000524922 0.000164594 -0.000913484 ------------------------------------------------------------------- Cartesian Forces: Max 0.016123441 RMS 0.005233036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003883 at pt 34 Maximum DWI gradient std dev = 0.005230732 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.28890 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.373301 -0.000128 0.328007 2 6 0 0.664390 -0.676914 -1.036939 3 6 0 0.664419 0.677188 -1.036708 4 1 0 3.419258 -0.000133 -0.002890 5 1 0 0.205145 -1.442879 -1.625287 6 1 0 0.205301 1.443347 -1.624911 7 1 0 2.202438 -0.000281 1.412168 8 8 0 1.716212 1.166706 -0.243376 9 8 0 1.716091 -1.166744 -0.243701 10 6 0 -0.643557 -0.725105 1.440511 11 6 0 -1.110206 -1.386341 0.356128 12 6 0 -1.109566 1.386229 0.356776 13 6 0 -0.643223 0.724274 1.440859 14 1 0 -0.117905 -1.236335 2.242469 15 1 0 -0.924361 -2.449394 0.213333 16 1 0 -0.923261 2.449272 0.214491 17 1 0 -0.117337 1.234887 2.243054 18 6 0 -2.119836 0.771782 -0.574558 19 1 0 -2.017008 1.158052 -1.604952 20 1 0 -3.116193 1.128839 -0.226939 21 6 0 -2.120079 -0.770999 -0.575042 22 1 0 -2.017110 -1.156655 -1.605655 23 1 0 -3.116637 -1.127960 -0.227905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289431 0.000000 3 C 2.289428 1.354101 0.000000 4 H 1.097049 3.019369 3.019384 0.000000 5 H 3.255425 1.069468 2.247675 3.878687 0.000000 6 H 3.255416 2.247661 1.069473 3.878673 2.886226 7 H 1.097542 2.970109 2.970094 1.866290 3.911061 8 O 1.455935 2.266055 1.405444 2.078392 3.317068 9 O 1.455942 1.405431 2.266045 2.078400 2.065912 10 C 3.296163 2.801930 3.132705 4.372123 3.261076 11 C 3.749293 2.364976 3.057357 4.750422 2.378938 12 C 3.748757 3.057110 2.364648 4.749906 3.696065 13 C 3.295849 3.132517 2.801871 4.371833 3.849355 14 H 3.376312 3.417522 3.876416 4.368221 3.886716 15 H 4.109334 2.688679 3.723216 4.991258 2.381046 16 H 4.108500 3.722868 2.688216 4.990422 4.450497 17 H 3.375788 3.876136 3.417456 4.367727 4.715770 18 C 4.647445 3.172448 2.823934 5.621763 3.378504 19 H 4.934828 3.298429 2.782837 5.784547 3.420997 20 H 5.631792 4.267277 3.892652 6.636030 4.427234 21 C 4.647602 2.824087 3.172351 5.621908 2.638390 22 H 4.934806 2.782810 3.298072 5.784505 2.240698 23 H 5.632092 3.892832 4.267212 6.636305 3.617469 6 7 8 9 10 6 H 0.000000 7 H 3.911070 0.000000 8 O 2.065919 2.083050 0.000000 9 O 3.317047 2.083043 2.333450 0.000000 10 C 3.849618 2.936981 3.461638 2.932500 0.000000 11 C 3.696242 3.742992 3.855657 2.897580 1.353101 12 C 2.378912 3.742410 2.897135 3.855202 2.418549 13 C 3.261289 2.936595 2.932461 3.461222 1.449379 14 H 4.716120 2.757031 3.913824 3.090215 1.086647 15 H 4.450697 4.148762 4.500821 2.970869 2.134945 16 H 2.380953 4.147859 2.970090 4.500188 3.414386 17 H 3.886991 2.756332 3.090126 3.913213 2.182326 18 C 2.638276 4.819254 3.870518 4.310648 2.912142 19 H 2.240636 5.314929 3.973776 4.603663 3.835035 20 H 3.617398 5.678858 4.832582 5.349856 3.511614 21 C 3.378305 4.819457 4.310665 3.870737 2.498936 22 H 3.420452 5.314982 4.603423 3.973891 3.369275 23 H 4.427021 5.679265 5.349968 4.832909 3.010320 11 12 13 14 15 11 C 0.000000 12 C 2.772571 0.000000 13 C 2.418556 1.353106 0.000000 14 H 2.136691 3.378916 2.182321 0.000000 15 H 1.088581 3.842770 3.414385 2.497854 0.000000 16 H 3.842777 1.088584 2.134952 4.283105 4.898666 17 H 3.378922 2.136695 1.086645 2.471221 4.283103 18 C 2.557933 1.505182 2.498909 3.996986 3.525039 19 H 3.337973 2.173452 3.369334 4.913484 4.184938 20 H 3.269570 2.105595 3.010117 4.547720 4.219209 21 C 1.505180 2.557940 2.912182 3.487636 2.206419 22 H 2.173435 3.337819 3.834933 4.292014 2.484752 23 H 2.105616 3.269761 3.511883 3.886758 2.597489 16 17 18 19 20 16 H 0.000000 17 H 2.497862 0.000000 18 C 2.206437 3.487607 0.000000 19 H 2.484734 4.292063 1.105211 0.000000 20 H 2.597567 3.886548 1.114028 1.762947 0.000000 21 C 3.525037 3.997026 1.542781 2.189195 2.173202 22 H 4.184752 4.913366 2.189197 2.314708 2.886577 23 H 4.219384 4.548020 2.173200 2.886398 2.256800 21 22 23 21 C 0.000000 22 H 1.105213 0.000000 23 H 1.114025 1.762945 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): 1.9135345 1.0557627 0.9738346 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3180718775 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000100 0.000000 0.000092 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.224205824866E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.60D-04 Max=6.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=1.53D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.05D-05 Max=3.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.46D-06 Max=7.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.12D-06 Max=1.07D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.79D-08 Max=2.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.69D-09 Max=3.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001697859 -0.000001367 0.000914203 2 6 0.014773179 0.001206424 -0.014786777 3 6 0.014782407 -0.001205370 -0.014798234 4 1 0.000163054 -0.000000103 0.000131204 5 1 -0.000035634 -0.000177891 0.000359629 6 1 -0.000035922 0.000177865 0.000359949 7 1 0.000064503 0.000000094 0.000055657 8 8 0.002331887 0.000467534 0.000933089 9 8 0.002333837 -0.000469615 0.000934635 10 6 -0.000549971 -0.001629163 0.000028137 11 6 -0.015515092 -0.005465603 0.011687719 12 6 -0.015523721 0.005469085 0.011699788 13 6 -0.000549512 0.001628791 0.000030325 14 1 0.000731720 0.000176611 -0.000318797 15 1 -0.001478009 -0.000480907 0.000966388 16 1 -0.001477837 0.000480994 0.000966694 17 1 0.000732128 -0.000177027 -0.000318997 18 6 -0.001525945 0.000153645 0.001351528 19 1 0.000849720 -0.000048806 0.000198353 20 1 -0.000547763 -0.000141247 -0.000972582 21 6 -0.001523386 -0.000154014 0.001351368 22 1 0.000849395 0.000048346 0.000198589 23 1 -0.000546895 0.000141726 -0.000971869 ------------------------------------------------------------------- Cartesian Forces: Max 0.015523721 RMS 0.005015635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002342 at pt 34 Maximum DWI gradient std dev = 0.003921649 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 1.54672 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.374888 -0.000129 0.328858 2 6 0 0.677870 -0.675816 -1.050335 3 6 0 0.677907 0.676091 -1.050114 4 1 0 3.421119 -0.000134 -0.001336 5 1 0 0.205572 -1.445125 -1.623005 6 1 0 0.205725 1.445593 -1.622627 7 1 0 2.203100 -0.000280 1.412794 8 8 0 1.717935 1.167001 -0.242797 9 8 0 1.717816 -1.167041 -0.243121 10 6 0 -0.644065 -0.726482 1.440570 11 6 0 -1.124314 -1.391143 0.366736 12 6 0 -1.123682 1.391034 0.367395 13 6 0 -0.643730 0.725651 1.440920 14 1 0 -0.110283 -1.234619 2.239317 15 1 0 -0.941425 -2.454697 0.224572 16 1 0 -0.940324 2.454576 0.225734 17 1 0 -0.109710 1.233166 2.239900 18 6 0 -2.121405 0.771910 -0.573251 19 1 0 -2.007505 1.157464 -1.602909 20 1 0 -3.122572 1.127545 -0.237775 21 6 0 -2.121646 -0.771128 -0.573736 22 1 0 -2.007611 -1.156071 -1.603609 23 1 0 -3.123006 -1.126660 -0.238734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288798 0.000000 3 C 2.288795 1.351906 0.000000 4 H 1.097099 3.013695 3.013706 0.000000 5 H 3.256335 1.069044 2.247413 3.880406 0.000000 6 H 3.256329 2.247402 1.069047 3.880395 2.890719 7 H 1.097464 2.974841 2.974829 1.866369 3.910725 8 O 1.456218 2.264912 1.405138 2.078784 3.318949 9 O 1.456224 1.405127 2.264902 2.078791 2.065984 10 C 3.298116 2.820406 3.149338 4.374059 3.259420 11 C 3.765736 2.401594 3.086895 4.767740 2.393863 12 C 3.765211 3.086651 2.401291 4.767234 3.711119 13 C 3.297802 3.149141 2.820360 4.373770 3.849834 14 H 3.368960 3.428594 3.884895 4.360651 3.880929 15 H 4.127192 2.722485 3.748185 5.010759 2.397578 16 H 4.126360 3.747834 2.722034 5.009925 4.465264 17 H 3.368431 3.884603 3.428537 4.360151 4.711123 18 C 4.650430 3.187391 2.841254 5.625185 3.381131 19 H 4.927182 3.298105 2.783656 5.777113 3.416370 20 H 5.640461 4.284358 3.912461 6.644355 4.428774 21 C 4.650584 2.841394 3.187299 5.625328 2.640299 22 H 4.927163 2.783625 3.297754 5.777073 2.232063 23 H 5.640751 3.912623 4.284295 6.644620 3.618985 6 7 8 9 10 6 H 0.000000 7 H 3.910733 0.000000 8 O 2.065992 2.083006 0.000000 9 O 3.318932 2.082999 2.334042 0.000000 10 C 3.850095 2.938450 3.463820 2.933835 0.000000 11 C 3.711285 3.755053 3.872210 2.915450 1.351123 12 C 2.393843 3.754476 2.915015 3.871767 2.421902 13 C 3.259633 2.938062 2.933795 3.463405 1.452134 14 H 4.711477 2.749268 3.907819 3.083668 1.086795 15 H 4.465463 4.162220 4.517447 2.991381 2.133963 16 H 2.397480 4.161315 2.990604 4.516817 3.418001 17 H 3.881203 2.748560 3.083577 3.907203 2.182816 18 C 2.640184 4.820995 3.873735 4.313714 2.912591 19 H 2.231994 5.306980 3.965968 4.596777 3.830272 20 H 3.618913 5.688510 4.840671 5.356725 3.520974 21 C 3.380929 4.821196 4.313728 3.873954 2.498533 22 H 3.415827 5.307035 4.596539 3.966087 3.363158 23 H 4.428555 5.688908 5.356828 4.840992 3.020820 11 12 13 14 15 11 C 0.000000 12 C 2.782177 0.000000 13 C 2.421910 1.351126 0.000000 14 H 2.135257 3.380107 2.182811 0.000000 15 H 1.088488 3.852695 3.418002 2.497716 0.000000 16 H 3.852699 1.088490 2.133970 4.284116 4.909273 17 H 3.380113 2.135260 1.086793 2.467786 4.284114 18 C 2.560579 1.504520 2.498509 3.997663 3.527019 19 H 3.339898 2.172049 3.363218 4.907567 4.186158 20 H 3.271430 2.105046 3.020628 4.559572 4.219434 21 C 1.504518 2.560586 2.912631 3.489079 2.205588 22 H 2.172033 3.339750 3.830170 4.286503 2.483027 23 H 2.105068 3.271616 3.521235 3.902421 2.595694 16 17 18 19 20 16 H 0.000000 17 H 2.497724 0.000000 18 C 2.205605 3.489053 0.000000 19 H 2.483004 4.286553 1.105359 0.000000 20 H 2.595777 3.902226 1.114162 1.762912 0.000000 21 C 3.527015 3.997703 1.543038 2.188993 2.172483 22 H 4.185973 4.907448 2.188995 2.313535 2.885055 23 H 4.219607 4.559864 2.172481 2.884881 2.254206 21 22 23 21 C 0.000000 22 H 1.105361 0.000000 23 H 1.114159 1.762911 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): 1.9056344 1.0502502 0.9696625 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8913627537 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000106 0.000000 0.000067 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.255537321148E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.46D-04 Max=5.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.72D-05 Max=1.48D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=3.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.00D-06 Max=6.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=9.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.83D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.73D-08 Max=1.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001695578 -0.000001153 0.000909030 2 6 0.013961585 0.000815419 -0.013850401 3 6 0.013969154 -0.000814320 -0.013860173 4 1 0.000169495 -0.000000107 0.000148064 5 1 0.000172124 -0.000129920 0.000107250 6 1 0.000171974 0.000129879 0.000107386 7 1 0.000055143 0.000000086 0.000054341 8 8 0.002548087 0.000348476 0.000690131 9 8 0.002549580 -0.000350538 0.000691754 10 6 -0.000506448 -0.001210006 0.000170092 11 6 -0.014624585 -0.004800893 0.010881989 12 6 -0.014632142 0.004803882 0.010892502 13 6 -0.000506411 0.001209439 0.000171987 14 1 0.000617310 0.000146306 -0.000275801 15 1 -0.001587551 -0.000476175 0.001052699 16 1 -0.001587531 0.000476330 0.001053120 17 1 0.000617627 -0.000146671 -0.000275968 18 6 -0.001853630 0.000150833 0.001439773 19 1 0.000853060 -0.000065307 0.000214521 20 1 -0.000542521 -0.000110252 -0.000988628 21 6 -0.001850990 -0.000150939 0.001439572 22 1 0.000852790 0.000064875 0.000214755 23 1 -0.000541702 0.000110756 -0.000987993 ------------------------------------------------------------------- Cartesian Forces: Max 0.014632142 RMS 0.004711849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001394 at pt 34 Maximum DWI gradient std dev = 0.003065714 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.80454 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.376561 -0.000131 0.329754 2 6 0 0.691340 -0.675016 -1.063585 3 6 0 0.691384 0.675292 -1.063373 4 1 0 3.423156 -0.000136 0.000517 5 1 0 0.208315 -1.446820 -1.623146 6 1 0 0.208467 1.447288 -1.622767 7 1 0 2.203658 -0.000279 1.413433 8 8 0 1.719907 1.167227 -0.242375 9 8 0 1.719788 -1.167268 -0.242698 10 6 0 -0.644567 -0.727561 1.440763 11 6 0 -1.138381 -1.395570 0.377177 12 6 0 -1.137755 1.395464 0.377846 13 6 0 -0.644232 0.726730 1.441115 14 1 0 -0.103532 -1.233130 2.236451 15 1 0 -0.960541 -2.460210 0.237298 16 1 0 -0.959440 2.460091 0.238465 17 1 0 -0.102955 1.231674 2.237033 18 6 0 -2.123356 0.772035 -0.571797 19 1 0 -1.997492 1.156687 -1.600600 20 1 0 -3.129229 1.126555 -0.249293 21 6 0 -2.123594 -0.771252 -0.572282 22 1 0 -1.997601 -1.155299 -1.601297 23 1 0 -3.129652 -1.125664 -0.250245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288413 0.000000 3 C 2.288410 1.350308 0.000000 4 H 1.097160 3.008421 3.008429 0.000000 5 H 3.256996 1.068692 2.247235 3.881286 0.000000 6 H 3.256991 2.247226 1.068695 3.881277 2.894109 7 H 1.097385 2.979596 2.979586 1.866416 3.910842 8 O 1.456451 2.264110 1.404955 2.079132 3.320344 9 O 1.456455 1.404946 2.264101 2.079138 2.065996 10 C 3.300107 2.838868 3.165985 4.376052 3.260718 11 C 3.782105 2.437801 3.116359 4.785053 2.411952 12 C 3.781589 3.116120 2.437521 4.784558 3.727527 13 C 3.299794 3.165781 2.838833 4.375763 3.852383 14 H 3.362535 3.439993 3.893945 4.353987 3.878067 15 H 4.146901 2.758247 3.775179 5.032379 2.419594 16 H 4.146074 3.774825 2.757808 5.031549 4.482545 17 H 3.362001 3.893642 3.439944 4.353484 4.708736 18 C 4.653846 3.202862 2.858979 5.629173 3.386051 19 H 4.919028 3.297475 2.783955 5.769337 3.412381 20 H 5.649640 4.301799 3.932358 6.653239 4.432712 21 C 4.653998 2.859107 3.202774 5.629313 2.645469 22 H 4.919010 2.783919 3.297129 5.769299 2.225203 23 H 5.649921 3.932504 4.301736 6.653495 3.623538 6 7 8 9 10 6 H 0.000000 7 H 3.910850 0.000000 8 O 2.066003 2.082975 0.000000 9 O 3.320330 2.082969 2.334495 0.000000 10 C 3.852643 2.939739 3.466109 2.935568 0.000000 11 C 3.727684 3.766946 3.888648 2.933513 1.349557 12 C 2.411940 3.766375 2.933087 3.888217 2.424926 13 C 3.260931 2.939351 2.935529 3.465696 1.454291 14 H 4.709093 2.742335 3.902720 3.078151 1.086940 15 H 4.482741 4.176926 4.535768 3.014343 2.133129 16 H 2.419496 4.176022 3.013570 4.535143 3.421373 17 H 3.878341 2.741622 3.078058 3.902099 2.183115 18 C 2.645355 4.822930 3.877546 4.317286 2.913075 19 H 2.225129 5.298360 3.957770 4.589427 3.825008 20 H 3.623467 5.698604 4.849311 5.364199 3.530946 21 C 3.385846 4.823129 4.317296 3.877763 2.498356 22 H 3.411841 5.298418 4.589189 3.957893 3.356753 23 H 4.432487 5.698992 5.364293 4.849625 3.032103 11 12 13 14 15 11 C 0.000000 12 C 2.791035 0.000000 13 C 2.424934 1.349559 0.000000 14 H 2.134057 3.381352 2.183110 0.000000 15 H 1.088416 3.862303 3.421376 2.497360 0.000000 16 H 3.862303 1.088418 2.133135 4.285372 4.920301 17 H 3.381357 2.134060 1.086938 2.464804 4.285370 18 C 2.563053 1.503960 2.498334 3.998329 3.529048 19 H 3.341211 2.170348 3.356814 4.901150 4.187490 20 H 3.273692 2.105132 3.031921 4.571858 4.219580 21 C 1.503959 2.563062 2.913113 3.490411 2.204697 22 H 2.170334 3.341068 3.824906 4.280405 2.481676 23 H 2.105153 3.273872 3.531200 3.918241 2.593020 16 17 18 19 20 16 H 0.000000 17 H 2.497369 0.000000 18 C 2.204712 3.490388 0.000000 19 H 2.481647 4.280457 1.105546 0.000000 20 H 2.593108 3.918060 1.114214 1.762885 0.000000 21 C 3.529043 3.998368 1.543288 2.188673 2.171934 22 H 4.187308 4.901030 2.188675 2.311986 2.883636 23 H 4.219751 4.572142 2.171932 2.883465 2.252219 21 22 23 21 C 0.000000 22 H 1.105548 0.000000 23 H 1.114212 1.762884 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): 1.8978528 1.0445124 0.9653784 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4495014772 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000114 0.000000 0.000049 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.284961590268E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=2.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.62D-06 Max=5.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.20D-07 Max=8.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.73D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.71D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-09 Max=4.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001659563 -0.000000953 0.000889961 2 6 0.013031485 0.000548941 -0.012743374 3 6 0.013037526 -0.000547874 -0.012751427 4 1 0.000172572 -0.000000107 0.000164484 5 1 0.000332081 -0.000091681 -0.000094646 6 1 0.000332024 0.000091645 -0.000094632 7 1 0.000039642 0.000000078 0.000051413 8 8 0.002698406 0.000233142 0.000418338 9 8 0.002699457 -0.000235097 0.000420030 10 6 -0.000488384 -0.000892183 0.000255956 11 6 -0.013599096 -0.004089613 0.010018355 12 6 -0.013605615 0.004092075 0.010027312 13 6 -0.000488710 0.000891503 0.000257550 14 1 0.000505252 0.000116975 -0.000232346 15 1 -0.001637282 -0.000449000 0.001095270 16 1 -0.001637376 0.000449199 0.001095758 17 1 0.000505476 -0.000117281 -0.000232478 18 6 -0.002091499 0.000134238 0.001470920 19 1 0.000829824 -0.000076847 0.000227008 20 1 -0.000518410 -0.000078084 -0.000970974 21 6 -0.002088890 -0.000134121 0.001470720 22 1 0.000829614 0.000076450 0.000227233 23 1 -0.000517661 0.000078593 -0.000970431 ------------------------------------------------------------------- Cartesian Forces: Max 0.013605615 RMS 0.004368452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000800 at pt 34 Maximum DWI gradient std dev = 0.002548102 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.06238 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378310 -0.000131 0.330695 2 6 0 0.704802 -0.674427 -1.076627 3 6 0 0.704851 0.674705 -1.076423 4 1 0 3.425372 -0.000137 0.002719 5 1 0 0.213099 -1.448070 -1.625437 6 1 0 0.213251 1.448538 -1.625059 7 1 0 2.204029 -0.000278 1.414074 8 8 0 1.722131 1.167383 -0.242143 9 8 0 1.722013 -1.167426 -0.242464 10 6 0 -0.645094 -0.728410 1.441060 11 6 0 -1.152396 -1.399582 0.387469 12 6 0 -1.151777 1.399479 0.388147 13 6 0 -0.644760 0.727578 1.441413 14 1 0 -0.097655 -1.231871 2.233884 15 1 0 -0.981413 -2.465772 0.251284 16 1 0 -0.980314 2.465656 0.252457 17 1 0 -0.097077 1.230411 2.234464 18 6 0 -2.125664 0.772145 -0.570221 19 1 0 -1.987133 1.155753 -1.598017 20 1 0 -3.136045 1.125888 -0.261293 21 6 0 -2.125900 -0.771362 -0.570706 22 1 0 -1.987243 -1.154370 -1.598711 23 1 0 -3.136460 -1.124990 -0.262240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288200 0.000000 3 C 2.288197 1.349132 0.000000 4 H 1.097227 3.003524 3.003529 0.000000 5 H 3.257471 1.068405 2.247089 3.881507 0.000000 6 H 3.257468 2.247083 1.068406 3.881500 2.896609 7 H 1.097308 2.984251 2.984244 1.866441 3.911334 8 O 1.456641 2.263534 1.404853 2.079445 3.321337 9 O 1.456644 1.404846 2.263526 2.079449 2.065962 10 C 3.302161 2.857250 3.182578 4.378115 3.264630 11 C 3.798364 2.473583 3.145634 4.802336 2.432843 12 C 3.797858 3.145399 2.473324 4.801851 3.745123 13 C 3.301849 3.182367 2.857226 4.377828 3.856804 14 H 3.357040 3.451691 3.903483 4.348216 3.877844 15 H 4.168145 2.795637 3.803799 5.055778 2.446356 16 H 4.167323 3.803446 2.795212 5.054955 4.501997 17 H 3.356503 3.903171 3.451648 4.347709 4.708430 18 C 4.657665 3.218782 2.877074 5.633709 3.393030 19 H 4.910508 3.296653 2.783926 5.761392 3.409057 20 H 5.659195 4.319492 3.952277 6.662569 4.438798 21 C 4.657814 2.877191 3.218697 5.633846 2.653547 22 H 4.910491 2.783886 3.296312 5.761356 2.220018 23 H 5.659467 3.952408 4.319429 6.662817 3.630735 6 7 8 9 10 6 H 0.000000 7 H 3.911342 0.000000 8 O 2.065968 2.082958 0.000000 9 O 3.321325 2.082953 2.334809 0.000000 10 C 3.857064 2.940817 3.468567 2.937717 0.000000 11 C 3.745271 3.778566 3.904949 2.951769 1.348288 12 C 2.432839 3.778000 2.951352 3.904528 2.427605 13 C 3.264845 2.940429 2.937679 3.468154 1.455989 14 H 4.708790 2.736176 3.898557 3.073703 1.087075 15 H 4.502190 4.192587 4.555484 3.039408 2.132394 16 H 2.446260 4.191685 3.038642 4.554865 3.424501 17 H 3.878119 2.735457 3.073609 3.897933 2.183299 18 C 2.653435 4.824968 3.881930 4.321340 2.913590 19 H 2.219942 5.289134 3.949325 4.581751 3.819310 20 H 3.630667 5.708897 4.858391 5.372185 3.541366 21 C 3.392823 4.825165 4.321346 3.882144 2.498366 22 H 3.408519 5.289193 4.581514 3.949450 3.350076 23 H 4.438568 5.709276 5.372270 4.858698 3.043914 11 12 13 14 15 11 C 0.000000 12 C 2.799061 0.000000 13 C 2.427612 1.348290 0.000000 14 H 2.133039 3.382590 2.183294 0.000000 15 H 1.088367 3.871423 3.424504 2.496847 0.000000 16 H 3.871422 1.088368 2.132399 4.286822 4.931428 17 H 3.382595 2.133041 1.087073 2.462281 4.286820 18 C 2.565311 1.503487 2.498346 3.998988 3.531047 19 H 3.341957 2.168425 3.350139 4.894317 4.188894 20 H 3.276242 2.105694 3.043742 4.584403 4.219621 21 C 1.503486 2.565320 2.913627 3.491643 2.203756 22 H 2.168412 3.341818 3.819206 4.273796 2.480715 23 H 2.105714 3.276418 3.541611 3.934005 2.589523 16 17 18 19 20 16 H 0.000000 17 H 2.496856 0.000000 18 C 2.203771 3.491624 0.000000 19 H 2.480682 4.273850 1.105762 0.000000 20 H 2.589613 3.933836 1.114199 1.762873 0.000000 21 C 3.531041 3.999025 1.543508 2.188241 2.171564 22 H 4.188713 4.894194 2.188244 2.310123 2.882362 23 H 4.219789 4.584680 2.171562 2.882194 2.250879 21 22 23 21 C 0.000000 22 H 1.105764 0.000000 23 H 1.114197 1.762872 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): 1.8902703 1.0385779 0.9609994 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.9970173225 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000123 0.000000 0.000036 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312303829090E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.13D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.44D-07 Max=7.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.62D-08 Max=2.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001598684 -0.000000775 0.000862302 2 6 0.012057444 0.000370149 -0.011573551 3 6 0.012062153 -0.000369171 -0.011579999 4 1 0.000172980 -0.000000106 0.000180395 5 1 0.000446096 -0.000063253 -0.000244127 6 1 0.000446099 0.000063227 -0.000244183 7 1 0.000019552 0.000000072 0.000047327 8 8 0.002801550 0.000134045 0.000139980 9 8 0.002802190 -0.000135829 0.000141708 10 6 -0.000493870 -0.000656274 0.000307989 11 6 -0.012531002 -0.003398339 0.009148809 12 6 -0.012536575 0.003400307 0.009156313 13 6 -0.000494484 0.000655541 0.000309314 14 1 0.000402767 0.000090432 -0.000191389 15 1 -0.001635729 -0.000405958 0.001100417 16 1 -0.001635902 0.000406179 0.001100934 17 1 0.000402902 -0.000090680 -0.000191489 18 6 -0.002247250 0.000110394 0.001457051 19 1 0.000786184 -0.000083130 0.000235699 20 1 -0.000482873 -0.000049468 -0.000928368 21 6 -0.002244751 -0.000110104 0.001456876 22 1 0.000786037 0.000082772 0.000235912 23 1 -0.000482204 0.000049969 -0.000927921 ------------------------------------------------------------------- Cartesian Forces: Max 0.012536575 RMS 0.004013878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000419 at pt 34 Maximum DWI gradient std dev = 0.002303630 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.32023 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.380127 -0.000132 0.331681 2 6 0 0.718262 -0.673988 -1.089420 3 6 0 0.718316 0.674267 -1.089222 4 1 0 3.427767 -0.000138 0.005324 5 1 0 0.219655 -1.448974 -1.629583 6 1 0 0.219807 1.449442 -1.629205 7 1 0 2.204132 -0.000277 1.414708 8 8 0 1.724619 1.167475 -0.242130 9 8 0 1.724502 -1.167519 -0.242451 10 6 0 -0.645679 -0.729081 1.441442 11 6 0 -1.166363 -1.403161 0.397624 12 6 0 -1.165750 1.403060 0.398310 13 6 0 -0.645346 0.728248 1.441796 14 1 0 -0.092627 -1.230833 2.231617 15 1 0 -1.003732 -2.471237 0.266302 16 1 0 -1.002635 2.471123 0.267482 17 1 0 -0.092047 1.229370 2.232196 18 6 0 -2.128308 0.772234 -0.568544 19 1 0 -1.976590 1.154702 -1.595155 20 1 0 -3.142938 1.125528 -0.273595 21 6 0 -2.128541 -0.771451 -0.569029 22 1 0 -1.976702 -1.153323 -1.595846 23 1 0 -3.143344 -1.124623 -0.274536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288101 0.000000 3 C 2.288098 1.348255 0.000000 4 H 1.097296 2.998992 2.998996 0.000000 5 H 3.257812 1.068171 2.246955 3.881241 0.000000 6 H 3.257810 2.246950 1.068172 3.881234 2.898417 7 H 1.097233 2.988704 2.988699 1.866453 3.912107 8 O 1.456797 2.263104 1.404800 2.079728 3.322010 9 O 1.456799 1.404795 2.263097 2.079731 2.065894 10 C 3.304306 2.875523 3.199082 4.380269 3.270817 11 C 3.814502 2.508944 3.174654 4.819585 2.456158 12 C 3.814004 3.174424 2.508703 4.819108 3.763747 13 C 3.303994 3.198866 2.875507 4.379983 3.862887 14 H 3.352445 3.463654 3.913438 4.343289 3.879944 15 H 4.190601 2.834316 3.833678 5.080613 2.477110 16 H 4.189786 3.833327 2.833904 5.079796 4.523275 17 H 3.351906 3.913119 3.463617 4.342780 4.709991 18 C 4.661860 3.235093 2.895509 5.638781 3.401838 19 H 4.901767 3.295771 2.783757 5.753457 3.406436 20 H 5.669014 4.337360 3.972174 6.672263 4.446774 21 C 4.662006 2.895616 3.235010 5.638915 2.664177 22 H 4.901752 2.783713 3.295432 5.753422 2.216423 23 H 5.669277 3.972292 4.337295 6.672502 3.640208 6 7 8 9 10 6 H 0.000000 7 H 3.912115 0.000000 8 O 2.065900 2.082953 0.000000 9 O 3.322000 2.082948 2.334994 0.000000 10 C 3.863147 2.941648 3.471261 2.940319 0.000000 11 C 3.763887 3.789826 3.921127 2.970239 1.347239 12 C 2.456163 3.789265 2.969831 3.920714 2.429943 13 C 3.271034 2.941260 2.940283 3.470850 1.457329 14 H 4.710354 2.730698 3.895342 3.070338 1.087197 15 H 4.523463 4.208904 4.576312 3.066231 2.131728 16 H 2.477018 4.208005 3.065472 4.575699 3.427376 17 H 3.880219 2.729974 3.070244 3.894714 2.183421 18 C 2.664068 4.827018 3.886876 4.325866 2.914134 19 H 2.216346 5.279365 3.940785 4.573904 3.813252 20 H 3.640145 5.719175 4.867840 5.380614 3.552074 21 C 3.401628 4.827212 4.325869 3.887089 2.498533 22 H 3.405899 5.279425 4.573667 3.940912 3.343161 23 H 4.446540 5.719545 5.380690 4.868140 3.056037 11 12 13 14 15 11 C 0.000000 12 C 2.806221 0.000000 13 C 2.429950 1.347240 0.000000 14 H 2.132167 3.383784 2.183417 0.000000 15 H 1.088338 3.879929 3.427380 2.496233 0.000000 16 H 3.879926 1.088339 2.131733 4.288405 4.942360 17 H 3.383789 2.132169 1.087195 2.460202 4.288403 18 C 2.567326 1.503085 2.498515 3.999646 3.532951 19 H 3.342200 2.166344 3.343225 4.887154 4.190335 20 H 3.278971 2.106598 3.055874 4.597055 4.219527 21 C 1.503084 2.567334 2.914169 3.492792 2.202781 22 H 2.166332 3.342064 3.813147 4.266758 2.480154 23 H 2.106617 3.279143 3.552312 3.949551 2.585307 16 17 18 19 20 16 H 0.000000 17 H 2.496242 0.000000 18 C 2.202794 3.492775 0.000000 19 H 2.480115 4.266813 1.105998 0.000000 20 H 2.585399 3.949393 1.114130 1.762879 0.000000 21 C 3.532945 3.999681 1.543685 2.187713 2.171361 22 H 4.190156 4.887029 2.187717 2.308025 2.881253 23 H 4.219692 4.597325 2.171360 2.881089 2.250151 21 22 23 21 C 0.000000 22 H 1.106000 0.000000 23 H 1.114128 1.762878 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): 1.8829357 1.0324667 0.9565337 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5370719052 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000134 0.000000 0.000029 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.337511316702E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.93D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=4.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.79D-07 Max=6.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.55D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.49D-08 Max=1.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=3.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001520021 -0.000000632 0.000829781 2 6 0.011082912 0.000250590 -0.010409266 3 6 0.011086505 -0.000249735 -0.010414283 4 1 0.000171286 -0.000000103 0.000195662 5 1 0.000520541 -0.000043104 -0.000346339 6 1 0.000520578 0.000043093 -0.000346430 7 1 -0.000003462 0.000000066 0.000042471 8 8 0.002872328 0.000057027 -0.000129183 9 8 0.002872620 -0.000058605 -0.000127445 10 6 -0.000521167 -0.000483063 0.000340885 11 6 -0.011472191 -0.002764961 0.008303253 12 6 -0.011476929 0.002766505 0.008309463 13 6 -0.000522001 0.000482322 0.000341974 14 1 0.000313118 0.000067677 -0.000154663 15 1 -0.001592753 -0.000353388 0.001075646 16 1 -0.001592982 0.000353610 0.001076164 17 1 0.000313174 -0.000067870 -0.000154730 18 6 -0.002333563 0.000084903 0.001411260 19 1 0.000728056 -0.000084590 0.000240669 20 1 -0.000441709 -0.000026748 -0.000868617 21 6 -0.002331230 -0.000084492 0.001411121 22 1 0.000727967 0.000084271 0.000240867 23 1 -0.000441121 0.000027226 -0.000868261 ------------------------------------------------------------------- Cartesian Forces: Max 0.011476929 RMS 0.003664947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002271054 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.57808 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382003 -0.000133 0.332716 2 6 0 0.731725 -0.673657 -1.101937 3 6 0 0.731783 0.673937 -1.101744 4 1 0 3.430347 -0.000140 0.008392 5 1 0 0.227739 -1.449617 -1.635293 6 1 0 0.227891 1.450085 -1.634917 7 1 0 2.203885 -0.000276 1.415325 8 8 0 1.727392 1.167513 -0.242365 9 8 0 1.727275 -1.167558 -0.242683 10 6 0 -0.646360 -0.729612 1.441905 11 6 0 -1.180289 -1.406309 0.407651 12 6 0 -1.179681 1.406209 0.408344 13 6 0 -0.646028 0.728778 1.442261 14 1 0 -0.088404 -1.230001 2.229639 15 1 0 -1.027193 -2.476480 0.282132 16 1 0 -1.026100 2.476369 0.283320 17 1 0 -0.087823 1.228535 2.230217 18 6 0 -2.131266 0.772298 -0.566782 19 1 0 -1.966021 1.153576 -1.592015 20 1 0 -3.149852 1.125433 -0.286034 21 6 0 -2.131497 -0.771514 -0.567267 22 1 0 -1.966134 -1.152202 -1.592703 23 1 0 -3.150249 -1.124520 -0.286971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288073 0.000000 3 C 2.288072 1.347594 0.000000 4 H 1.097366 2.994832 2.994834 0.000000 5 H 3.258054 1.067981 2.246823 3.880642 0.000000 6 H 3.258053 2.246819 1.067982 3.880637 2.899701 7 H 1.097164 2.992875 2.992872 1.866459 3.913056 8 O 1.456925 2.262769 1.404773 2.079988 3.322435 9 O 1.456926 1.404768 2.262762 2.079990 2.065799 10 C 3.306573 2.893680 3.215491 4.382537 3.278964 11 C 3.830518 2.543901 3.203391 4.836805 2.481539 12 C 3.830028 3.203165 2.543676 4.836336 3.783256 13 C 3.306263 3.215271 2.893671 4.382253 3.870427 14 H 3.348702 3.475849 3.923748 4.339136 3.884054 15 H 4.213961 2.873953 3.864484 5.106550 2.511139 16 H 4.213154 3.864136 2.873555 5.105742 4.546048 17 H 3.348161 3.923423 3.475817 4.338626 4.713199 18 C 4.666406 3.251753 2.914260 5.644381 3.412261 19 H 4.892948 3.294965 2.783624 5.745707 3.404566 20 H 5.679012 4.355349 3.992033 6.682262 4.456400 21 C 4.666549 2.914359 3.251671 5.644511 2.677031 22 H 4.892933 2.783577 3.294629 5.745673 2.214350 23 H 5.679267 3.992138 4.355282 6.682493 3.651638 6 7 8 9 10 6 H 0.000000 7 H 3.913064 0.000000 8 O 2.065805 2.082958 0.000000 9 O 3.322427 2.082953 2.335071 0.000000 10 C 3.870688 2.942199 3.474269 2.943430 0.000000 11 C 3.783390 3.800653 3.937218 2.988957 1.346358 12 C 2.481551 3.800096 2.988557 3.936815 2.431957 13 C 3.279183 2.941811 2.943395 3.473859 1.458390 14 H 4.713565 2.725787 3.893069 3.068056 1.087304 15 H 4.546231 4.225585 4.597990 3.094479 2.131115 16 H 2.511052 4.224690 3.093730 4.597385 3.429991 17 H 3.884330 2.725060 3.067962 3.892439 2.183516 18 C 2.676926 4.828991 3.892388 4.330868 2.914704 19 H 2.214273 5.269115 3.932308 4.566048 3.806911 20 H 3.651579 5.729253 4.877621 5.389439 3.562925 21 C 3.412050 4.829183 4.330867 3.892598 2.498831 22 H 3.404030 5.269176 4.565810 3.932436 3.336050 23 H 4.456162 5.729614 5.389507 4.877914 3.068293 11 12 13 14 15 11 C 0.000000 12 C 2.812519 0.000000 13 C 2.431964 1.346359 0.000000 14 H 2.131417 3.384909 2.183512 0.000000 15 H 1.088328 3.887731 3.429994 2.495560 0.000000 16 H 3.887727 1.088329 2.131120 4.290059 4.952849 17 H 3.384913 2.131419 1.087302 2.458536 4.290057 18 C 2.569086 1.502740 2.498815 4.000307 3.534711 19 H 3.342013 2.164160 3.336115 4.879746 4.191793 20 H 3.281782 2.107740 3.068138 4.609679 4.219273 21 C 1.502740 2.569095 2.914737 3.493869 2.201789 22 H 2.164148 3.341880 3.806805 4.259368 2.479985 23 H 2.107759 3.281949 3.563155 3.964763 2.580511 16 17 18 19 20 16 H 0.000000 17 H 2.495568 0.000000 18 C 2.201801 3.493854 0.000000 19 H 2.479942 4.259425 1.106247 0.000000 20 H 2.580604 3.964615 1.114020 1.762905 0.000000 21 C 3.534705 4.000340 1.543812 2.187113 2.171301 22 H 4.191616 4.879618 2.187117 2.305778 2.880311 23 H 4.219437 4.609941 2.171299 2.880150 2.249953 21 22 23 21 C 0.000000 22 H 1.106249 0.000000 23 H 1.114018 1.762904 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): 1.8758753 1.0261916 0.9519817 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0716959274 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000146 0.000000 0.000028 Rot= 1.000000 0.000000 0.000083 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) = -0.360605659525E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-05 Max=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=4.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.22D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.47D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.36D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=3.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001429485 -0.000000519 0.000795084 2 6 0.010133568 0.000170322 -0.009291791 3 6 0.010136250 -0.000169602 -0.009295587 4 1 0.000167922 -0.000000099 0.000210085 5 1 0.000563099 -0.000029255 -0.000409515 6 1 0.000563151 0.000029256 -0.000409616 7 1 -0.000027832 0.000000061 0.000037135 8 8 0.002920731 0.000002773 -0.000378948 9 8 0.002920738 -0.000004135 -0.000377228 10 6 -0.000568267 -0.000356445 0.000363623 11 6 -0.010449980 -0.002207820 0.007497691 12 6 -0.010454003 0.002209019 0.007502784 13 6 -0.000569255 0.000355732 0.000364523 14 1 0.000236955 0.000049065 -0.000122875 15 1 -0.001518306 -0.000296827 0.001028398 16 1 -0.001518568 0.000297037 0.001028896 17 1 0.000236945 -0.000049211 -0.000122910 18 6 -0.002364378 0.000061690 0.001345957 19 1 0.000660733 -0.000082141 0.000242132 20 1 -0.000398977 -0.000010380 -0.000798139 21 6 -0.002362238 -0.000061205 0.001345853 22 1 0.000660694 0.000081860 0.000242314 23 1 -0.000398466 0.000010825 -0.000797865 ------------------------------------------------------------------- Cartesian Forces: Max 0.010454003 RMS 0.003331161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002386932 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.83594 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.383931 -0.000134 0.333803 2 6 0 0.745198 -0.673405 -1.114165 3 6 0 0.745259 0.673686 -1.113977 4 1 0 3.433117 -0.000142 0.011988 5 1 0 0.237139 -1.450065 -1.642307 6 1 0 0.237292 1.450533 -1.641932 7 1 0 2.203206 -0.000275 1.415916 8 8 0 1.730476 1.167508 -0.242871 9 8 0 1.730359 -1.167555 -0.243187 10 6 0 -0.647182 -0.730033 1.442450 11 6 0 -1.194181 -1.409041 0.417556 12 6 0 -1.193579 1.408943 0.418256 13 6 0 -0.646851 0.729198 1.442806 14 1 0 -0.084939 -1.229353 2.227938 15 1 0 -1.051502 -2.481401 0.298569 16 1 0 -1.050413 2.481293 0.299765 17 1 0 -0.084359 1.227885 2.228516 18 6 0 -2.134525 0.772337 -0.564944 19 1 0 -1.955571 1.152416 -1.588596 20 1 0 -3.156755 1.125553 -0.298466 21 6 0 -2.134752 -0.771552 -0.565430 22 1 0 -1.955684 -1.151045 -1.589280 23 1 0 -3.157144 -1.124634 -0.299399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288089 0.000000 3 C 2.288088 1.347091 0.000000 4 H 1.097432 2.991056 2.991057 0.000000 5 H 3.258224 1.067828 2.246694 3.879851 0.000000 6 H 3.258224 2.246691 1.067829 3.879846 2.900598 7 H 1.097101 2.996698 2.996697 1.866466 3.914082 8 O 1.457032 2.262496 1.404756 2.080227 3.322675 9 O 1.457033 1.404752 2.262490 2.080229 2.065684 10 C 3.309002 2.911736 3.231816 4.384952 3.288798 11 C 3.846416 2.578473 3.231838 4.854006 2.508664 12 C 3.845934 3.231616 2.578262 4.853544 3.803525 13 C 3.308694 3.231594 2.911734 4.384669 3.879246 14 H 3.345750 3.488245 3.934359 4.335679 3.889889 15 H 4.237939 2.914240 3.895922 5.133283 2.547793 16 H 4.237140 3.895580 2.913855 5.132483 4.570013 17 H 3.345209 3.934029 3.488218 4.335168 4.717843 18 C 4.671285 3.268733 2.933313 5.650506 3.424116 19 H 4.884185 3.294368 2.783689 5.738311 3.403494 20 H 5.689125 4.373426 4.011852 6.692533 4.467464 21 C 4.671424 2.933404 3.268652 5.650634 2.691824 22 H 4.884169 2.783637 3.294032 5.738277 2.213752 23 H 5.689372 4.011947 4.373355 6.692756 3.664760 6 7 8 9 10 6 H 0.000000 7 H 3.914090 0.000000 8 O 2.065690 2.082970 0.000000 9 O 3.322667 2.082966 2.335063 0.000000 10 C 3.879507 2.942441 3.477675 2.947116 0.000000 11 C 3.803653 3.810982 3.953276 3.007961 1.345610 12 C 2.508684 3.810429 3.007570 3.952880 2.433669 13 C 3.289019 2.942054 2.947085 3.477265 1.459232 14 H 4.718211 2.721326 3.891731 3.066852 1.087395 15 H 4.570191 4.242355 4.620292 3.123851 2.130546 16 H 2.547713 4.241464 3.123113 4.619695 3.432338 17 H 3.890167 2.720597 3.066761 3.891099 2.183601 18 C 2.691723 4.830802 3.898477 4.336362 2.915294 19 H 2.213677 5.258442 3.924047 4.558340 3.800360 20 H 3.664707 5.738970 4.887728 5.398637 3.573786 21 C 3.423904 4.830992 4.336357 3.898685 2.499234 22 H 3.402959 5.258502 4.558101 3.924175 3.328786 23 H 4.467222 5.739324 5.398698 4.888014 3.080529 11 12 13 14 15 11 C 0.000000 12 C 2.817985 0.000000 13 C 2.433675 1.345611 0.000000 14 H 2.130771 3.385947 2.183598 0.000000 15 H 1.088334 3.894777 3.432342 2.494861 0.000000 16 H 3.894772 1.088334 2.130550 4.291723 4.962695 17 H 3.385951 2.130773 1.087394 2.457238 4.291720 18 C 2.570596 1.502441 2.499219 4.000969 3.536298 19 H 3.341471 2.161918 3.328852 4.872167 4.193251 20 H 3.284594 2.109043 3.080381 4.622159 4.218846 21 C 1.502441 2.570604 2.915324 3.494885 2.200797 22 H 2.161907 3.341339 3.800251 4.251702 2.480195 23 H 2.109060 3.284757 3.574009 3.979553 2.575288 16 17 18 19 20 16 H 0.000000 17 H 2.494869 0.000000 18 C 2.200808 3.494871 0.000000 19 H 2.480148 4.251761 1.106502 0.000000 20 H 2.575382 3.979413 1.113879 1.762952 0.000000 21 C 3.536292 4.000999 1.543889 2.186465 2.171352 22 H 4.193077 4.872036 2.186469 2.303462 2.879527 23 H 4.219007 4.622413 2.171350 2.879368 2.250187 21 22 23 21 C 0.000000 22 H 1.106504 0.000000 23 H 1.113877 1.762951 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): 1.8690990 1.0197594 0.9473386 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.6020350233 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000157 0.000000 0.000031 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381654565201E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.71D-07 Max=5.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.39D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.25D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001332029 -0.000000434 0.000760041 2 6 0.009224763 0.000116050 -0.008244547 3 6 0.009226728 -0.000115465 -0.008247352 4 1 0.000163207 -0.000000094 0.000223402 5 1 0.000581120 -0.000019873 -0.000442381 6 1 0.000581172 0.000019883 -0.000442476 7 1 -0.000052206 0.000000056 0.000031523 8 8 0.002952520 -0.000031257 -0.000603254 9 8 0.002952307 0.000030107 -0.000601584 10 6 -0.000632427 -0.000264012 0.000381437 11 6 -0.009477456 -0.001732652 0.006739553 12 6 -0.009480875 0.001733580 0.006743708 13 6 -0.000633511 0.000263357 0.000382193 14 1 0.000173333 0.000034497 -0.000095944 15 1 -0.001421604 -0.000240682 0.000965319 16 1 -0.001421883 0.000240870 0.000965784 17 1 0.000173273 -0.000034604 -0.000095951 18 6 -0.002352758 0.000042844 0.001271608 19 1 0.000588631 -0.000076931 0.000240407 20 1 -0.000357307 0.000000360 -0.000721895 21 6 -0.002350823 -0.000042327 0.001271527 22 1 0.000588631 0.000076684 0.000240573 23 1 -0.000356863 0.000000046 -0.000721691 ------------------------------------------------------------------- Cartesian Forces: Max 0.009480875 RMS 0.003017525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002592825 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.09381 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.385903 -0.000134 0.334949 2 6 0 0.758685 -0.673212 -1.126098 3 6 0 0.758749 0.673493 -1.125914 4 1 0 3.436084 -0.000143 0.016180 5 1 0 0.247680 -1.450371 -1.650399 6 1 0 0.247834 1.450839 -1.650026 7 1 0 2.202020 -0.000274 1.416474 8 8 0 1.733904 1.167473 -0.243670 9 8 0 1.733786 -1.167521 -0.243985 10 6 0 -0.648192 -0.730367 1.443083 11 6 0 -1.208042 -1.411382 0.427342 12 6 0 -1.207445 1.411286 0.428047 13 6 0 -0.647863 0.729531 1.443441 14 1 0 -0.082192 -1.228863 2.226499 15 1 0 -1.076385 -2.485929 0.315423 16 1 0 -1.075301 2.485825 0.316628 17 1 0 -0.081613 1.227394 2.227077 18 6 0 -2.138074 0.772354 -0.563033 19 1 0 -1.945374 1.151256 -1.584901 20 1 0 -3.163633 1.125838 -0.310759 21 6 0 -2.138299 -0.771569 -0.563518 22 1 0 -1.945487 -1.149889 -1.585582 23 1 0 -3.164014 -1.124912 -0.311689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288128 0.000000 3 C 2.288127 1.346705 0.000000 4 H 1.097494 2.987689 2.987690 0.000000 5 H 3.258342 1.067705 2.246569 3.878991 0.000000 6 H 3.258342 2.246567 1.067705 3.878986 2.901211 7 H 1.097046 3.000122 3.000121 1.866477 3.915090 8 O 1.457124 2.262267 1.404741 2.080449 3.322778 9 O 1.457125 1.404737 2.262262 2.080450 2.065555 10 C 3.311637 2.929720 3.248084 4.387549 3.300094 11 C 3.862202 2.612678 3.259996 4.871197 2.537253 12 C 3.861726 3.259779 2.612479 4.870742 3.824448 13 C 3.311330 3.247860 2.929724 4.387268 3.889192 14 H 3.343536 3.500818 3.945227 4.332843 3.897207 15 H 4.262277 2.954896 3.927737 5.160529 2.586501 16 H 4.261486 3.927401 2.954524 5.159739 4.594901 17 H 3.342995 3.944894 3.500795 4.332333 4.723736 18 C 4.676482 3.286018 2.952659 5.657162 3.437251 19 H 4.875601 3.294104 2.784099 5.731429 3.403269 20 H 5.699308 4.391576 4.031647 6.703059 4.479794 21 C 4.676619 2.952742 3.285936 5.657287 2.708316 22 H 4.875584 2.784043 3.293768 5.731393 2.214605 23 H 5.699548 4.031732 4.391502 6.703275 3.679365 6 7 8 9 10 6 H 0.000000 7 H 3.915098 0.000000 8 O 2.065560 2.082989 0.000000 9 O 3.322772 2.082986 2.334994 0.000000 10 C 3.889453 2.942355 3.481568 2.951461 0.000000 11 C 3.824571 3.820750 3.969357 3.027293 1.344970 12 C 2.537279 3.820201 3.026909 3.968968 2.435105 13 C 3.300318 2.941968 2.951432 3.481158 1.459898 14 H 4.724105 2.717204 3.891320 3.066730 1.087472 15 H 4.595073 4.258959 4.643023 3.154077 2.130015 16 H 2.586428 4.258073 3.153351 4.642434 3.434416 17 H 3.897486 2.716473 3.066641 3.890686 2.183686 18 C 2.708220 4.832372 3.905167 4.342374 2.915891 19 H 2.214533 5.247394 3.916153 4.550934 3.793662 20 H 3.679317 5.748191 4.898174 5.408204 3.584537 21 C 3.437037 4.832559 4.342366 3.905371 2.499713 22 H 3.402734 5.247453 4.550694 3.916280 3.321413 23 H 4.479547 5.748537 5.408258 4.898453 3.092612 11 12 13 14 15 11 C 0.000000 12 C 2.822668 0.000000 13 C 2.435111 1.344971 0.000000 14 H 2.130216 3.386888 2.183683 0.000000 15 H 1.088352 3.901044 3.434419 2.494162 0.000000 16 H 3.901039 1.088352 2.130019 4.293342 4.971754 17 H 3.386891 2.130217 1.087471 2.456257 4.293339 18 C 2.571868 1.502180 2.499700 4.001626 3.537694 19 H 3.340643 2.159656 3.321481 4.864482 4.194698 20 H 3.287342 2.110447 3.092471 4.634391 4.218243 21 C 1.502180 2.571875 2.915919 3.495839 2.199825 22 H 2.159645 3.340512 3.793551 4.243827 2.480759 23 H 2.110464 3.287502 3.584753 3.993849 2.569792 16 17 18 19 20 16 H 0.000000 17 H 2.494169 0.000000 18 C 2.199835 3.495827 0.000000 19 H 2.480708 4.243887 1.106758 0.000000 20 H 2.569885 3.993717 1.113717 1.763020 0.000000 21 C 3.537688 4.001653 1.543922 2.185794 2.171486 22 H 4.194526 4.864347 2.185798 2.301145 2.878887 23 H 4.218403 4.634638 2.171484 2.878730 2.250750 21 22 23 21 C 0.000000 22 H 1.106760 0.000000 23 H 1.113715 1.763018 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): 1.8626064 1.0131731 0.9425957 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.1285770579 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000170 0.000000 0.000039 Rot= 1.000000 0.000000 0.000094 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.400754663951E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.47D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=3.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.27D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.31D-07 Max=1.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.14D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001231712 -0.000000369 0.000725728 2 6 0.008365717 0.000079081 -0.007279579 3 6 0.008367118 -0.000078619 -0.007281599 4 1 0.000157354 -0.000000089 0.000235305 5 1 0.000580915 -0.000013516 -0.000452766 6 1 0.000580960 0.000013532 -0.000452847 7 1 -0.000075478 0.000000051 0.000025753 8 8 0.002970353 -0.000049164 -0.000798838 9 8 0.002969979 0.000048205 -0.000797250 10 6 -0.000710039 -0.000196534 0.000397363 11 6 -0.008560015 -0.001337559 0.006031270 12 6 -0.008562931 0.001338277 0.006034655 13 6 -0.000711164 0.000195958 0.000398012 14 1 0.000120542 0.000023525 -0.000073280 15 1 -0.001310649 -0.000188139 0.000891970 16 1 -0.001310931 0.000188300 0.000892393 17 1 0.000120444 -0.000023600 -0.000073264 18 6 -0.002309999 0.000028970 0.001196098 19 1 0.000515195 -0.000070095 0.000235840 20 1 -0.000318216 0.000006696 -0.000643565 21 6 -0.002308264 -0.000028457 0.001196032 22 1 0.000515226 0.000069879 0.000235989 23 1 -0.000317832 -0.000006334 -0.000643419 ------------------------------------------------------------------- Cartesian Forces: Max 0.008562931 RMS 0.002726366 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002845671 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.35167 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.387915 -0.000135 0.336159 2 6 0 0.772191 -0.673062 -1.137735 3 6 0 0.772257 0.673344 -1.137554 4 1 0 3.439254 -0.000145 0.021039 5 1 0 0.259213 -1.450572 -1.659379 6 1 0 0.259368 1.451041 -1.659007 7 1 0 2.200253 -0.000273 1.416989 8 8 0 1.737710 1.167419 -0.244785 9 8 0 1.737591 -1.167468 -0.245098 10 6 0 -0.649447 -0.730630 1.443816 11 6 0 -1.221867 -1.413362 0.437002 12 6 0 -1.221275 1.413267 0.437712 13 6 0 -0.649120 0.729793 1.444175 14 1 0 -0.080137 -1.228505 2.225316 15 1 0 -1.101587 -2.490017 0.332518 16 1 0 -1.100508 2.489916 0.333731 17 1 0 -0.079561 1.227034 2.225895 18 6 0 -2.141910 0.772352 -0.561042 19 1 0 -1.935558 1.150122 -1.580935 20 1 0 -3.170485 1.126244 -0.322789 21 6 0 -2.142132 -0.771566 -0.561528 22 1 0 -1.935670 -1.148759 -1.581614 23 1 0 -3.170857 -1.125310 -0.323717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288178 0.000000 3 C 2.288178 1.346406 0.000000 4 H 1.097549 2.984761 2.984761 0.000000 5 H 3.258422 1.067605 2.246450 3.878170 0.000000 6 H 3.258422 2.246447 1.067605 3.878166 2.901614 7 H 1.097000 3.003101 3.003102 1.866494 3.915998 8 O 1.457205 2.262069 1.404723 2.080654 3.322786 9 O 1.457205 1.404719 2.262064 2.080655 2.065416 10 C 3.314528 2.947673 3.264331 4.390373 3.312672 11 C 3.877875 2.646528 3.287872 4.888380 2.567060 12 C 3.877405 3.287660 2.646340 4.887931 3.845934 13 C 3.314224 3.264106 2.947681 4.390094 3.900142 14 H 3.342019 3.513558 3.956323 4.330568 3.905806 15 H 4.286742 2.995666 3.959704 5.188036 2.626761 16 H 4.285961 3.959374 2.995307 5.187256 4.620474 17 H 3.341479 3.955989 3.513538 4.330059 4.730718 18 C 4.681990 3.303602 2.972295 5.664359 3.451540 19 H 4.867316 3.294288 2.784990 5.725211 3.403937 20 H 5.709532 4.409799 4.051440 6.713837 4.493248 21 C 4.682123 2.972372 3.303518 5.664481 2.726313 22 H 4.867297 2.784929 3.293951 5.725174 2.216901 23 H 5.709765 4.051516 4.409721 6.714047 3.695290 6 7 8 9 10 6 H 0.000000 7 H 3.916005 0.000000 8 O 2.065420 2.083013 0.000000 9 O 3.322781 2.083010 2.334886 0.000000 10 C 3.900403 2.941926 3.486041 2.956554 0.000000 11 C 3.846052 3.829896 3.985519 3.046986 1.344419 12 C 2.567092 3.829351 3.046610 3.985136 2.436294 13 C 3.312897 2.941541 2.956528 3.485632 1.460423 14 H 4.731088 2.713324 3.891840 3.067704 1.087536 15 H 4.620640 4.275167 4.666018 3.184920 2.129521 16 H 2.626696 4.274286 3.184205 4.665438 3.436228 17 H 3.906087 2.712594 3.067619 3.891206 2.183773 18 C 2.726221 4.833626 3.912486 4.348937 2.916481 19 H 2.216833 5.236019 3.908772 4.543976 3.786877 20 H 3.695248 5.756795 4.908987 5.418151 3.595067 21 C 3.451325 4.833811 4.348926 3.912687 2.500238 22 H 3.403401 5.236077 4.543733 3.908897 3.313975 23 H 4.492998 5.757134 5.418198 4.909260 3.104425 11 12 13 14 15 11 C 0.000000 12 C 2.826629 0.000000 13 C 2.436299 1.344420 0.000000 14 H 2.129738 3.387724 2.183770 0.000000 15 H 1.088380 3.906535 3.436232 2.493483 0.000000 16 H 3.906530 1.088380 2.129524 4.294869 4.979934 17 H 3.387727 2.129739 1.087534 2.455538 4.294867 18 C 2.572921 1.501949 2.500226 4.002265 3.538895 19 H 3.339593 2.157402 3.314045 4.856748 4.196121 20 H 3.289983 2.111910 3.104290 4.646281 4.217477 21 C 1.501949 2.572927 2.916506 3.496729 2.198892 22 H 2.157392 3.339463 3.786762 4.235809 2.481647 23 H 2.111926 3.290140 3.595276 4.007589 2.564166 16 17 18 19 20 16 H 0.000000 17 H 2.493489 0.000000 18 C 2.198900 3.496718 0.000000 19 H 2.481593 4.235870 1.107011 0.000000 20 H 2.564259 4.007462 1.113539 1.763107 0.000000 21 C 3.538889 4.002290 1.543919 2.185120 2.171679 22 H 4.195950 4.856609 2.185124 2.298881 2.878375 23 H 4.217635 4.646521 2.171676 2.878221 2.251554 21 22 23 21 C 0.000000 22 H 1.107012 0.000000 23 H 1.113537 1.763106 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): 1.8563900 1.0064333 0.9377423 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6513457783 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000183 0.000000 0.000050 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.418020603519E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.35D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.29D-06 Max=3.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.88D-07 Max=5.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-07 Max=1.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.06D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001131755 -0.000000319 0.000692522 2 6 0.007561822 0.000053770 -0.006401814 3 6 0.007562802 -0.000053418 -0.006403252 4 1 0.000150502 -0.000000086 0.000245467 5 1 0.000567565 -0.000009161 -0.000447070 6 1 0.000567602 0.000009178 -0.000447134 7 1 -0.000096777 0.000000048 0.000019865 8 8 0.002974885 -0.000055374 -0.000964188 9 8 0.002974405 0.000054588 -0.000962715 10 6 -0.000796701 -0.000147234 0.000413258 11 6 -0.007699268 -0.001016293 0.005372709 12 6 -0.007701768 0.001016852 0.005375474 13 6 -0.000797826 0.000146753 0.000413834 14 1 0.000076660 0.000015592 -0.000054073 15 1 -0.001192032 -0.000141257 0.000812798 16 1 -0.001192309 0.000141392 0.000813175 17 1 0.000076538 -0.000015644 -0.000054038 18 6 -0.002245304 0.000019646 0.001124508 19 1 0.000442957 -0.000062581 0.000228777 20 1 -0.000282545 0.000009909 -0.000565778 21 6 -0.002243758 -0.000019162 0.001124442 22 1 0.000443011 0.000062393 0.000228910 23 1 -0.000282214 -0.000009592 -0.000565677 ------------------------------------------------------------------- Cartesian Forces: Max 0.007701768 RMS 0.002458462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003113905 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.60953 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389962 -0.000135 0.337441 2 6 0 0.785719 -0.672946 -1.149079 3 6 0 0.785786 0.673228 -1.148900 4 1 0 3.442632 -0.000147 0.026630 5 1 0 0.271613 -1.450697 -1.669084 6 1 0 0.271768 1.451166 -1.668713 7 1 0 2.197839 -0.000272 1.417451 8 8 0 1.741930 1.167355 -0.246235 9 8 0 1.741811 -1.167405 -0.246546 10 6 0 -0.651005 -0.730837 1.444665 11 6 0 -1.235643 -1.415016 0.446524 12 6 0 -1.235055 1.414921 0.447239 13 6 0 -0.650680 0.729999 1.445025 14 1 0 -0.078768 -1.228250 2.224390 15 1 0 -1.126870 -2.493641 0.349684 16 1 0 -1.125796 2.493543 0.350905 17 1 0 -0.078195 1.226778 2.224970 18 6 0 -2.146033 0.772337 -0.558961 19 1 0 -1.926244 1.149032 -1.576709 20 1 0 -3.177315 1.126733 -0.334435 21 6 0 -2.146252 -0.771550 -0.559447 22 1 0 -1.926354 -1.147671 -1.577385 23 1 0 -3.177681 -1.125792 -0.335362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288233 0.000000 3 C 2.288233 1.346174 0.000000 4 H 1.097596 2.982304 2.982303 0.000000 5 H 3.258478 1.067524 2.246335 3.877487 0.000000 6 H 3.258478 2.246333 1.067524 3.877483 2.901862 7 H 1.096965 3.005603 3.005604 1.866518 3.916731 8 O 1.457278 2.261896 1.404698 2.080842 3.322729 9 O 1.457278 1.404695 2.261892 2.080843 2.065272 10 C 3.317733 2.965642 3.280602 4.393471 3.326388 11 C 3.893430 2.680023 3.315466 4.905550 2.597863 12 C 3.892966 3.315259 2.679844 4.905107 3.867898 13 C 3.317430 3.280377 2.965654 4.393195 3.911999 14 H 3.341178 3.526470 3.967639 4.328815 3.915532 15 H 4.311128 3.036316 3.991625 5.215575 2.668129 16 H 4.310356 3.991302 3.035969 5.214804 4.646519 17 H 3.340640 3.967304 3.526454 4.328309 4.738659 18 C 4.687804 3.321483 2.992226 5.672109 3.466881 19 H 4.859443 3.295028 2.786488 5.719802 3.405539 20 H 5.719775 4.428107 4.071264 6.724874 4.507719 21 C 4.687934 2.992297 3.321399 5.672228 2.745652 22 H 4.859422 2.786423 3.294690 5.719763 2.220651 23 H 5.720002 4.071332 4.428023 6.725077 3.712412 6 7 8 9 10 6 H 0.000000 7 H 3.916738 0.000000 8 O 2.065277 2.083041 0.000000 9 O 3.322724 2.083038 2.334760 0.000000 10 C 3.912259 2.941153 3.491191 2.962491 0.000000 11 C 3.868012 3.838359 4.001811 3.067065 1.343945 12 C 2.597900 3.837818 3.066697 4.001434 2.437262 13 C 3.326614 2.940769 2.962470 3.490783 1.460836 14 H 4.739029 2.709616 3.893309 3.069810 1.087587 15 H 4.646678 4.290770 4.689139 3.216165 2.129063 16 H 2.668070 4.289894 3.215463 4.688567 3.437785 17 H 3.915813 2.708887 3.069729 3.892676 2.183860 18 C 2.745564 4.834497 3.920471 4.356092 2.917046 19 H 2.220587 5.224362 3.902050 4.537603 3.780058 20 H 3.712375 5.764680 4.920203 5.428498 3.605275 21 C 3.466664 4.834680 4.356078 3.920669 2.500777 22 H 3.405002 5.224418 4.537358 3.902173 3.306517 23 H 4.507465 5.765013 5.428539 4.920470 3.115859 11 12 13 14 15 11 C 0.000000 12 C 2.829937 0.000000 13 C 2.437267 1.343945 0.000000 14 H 2.129330 3.388453 2.183857 0.000000 15 H 1.088413 3.911276 3.437788 2.492840 0.000000 16 H 3.911271 1.088413 2.129066 4.296273 4.987185 17 H 3.388455 2.129331 1.087586 2.455029 4.296270 18 C 2.573776 1.501744 2.500766 4.002871 3.539908 19 H 3.338374 2.155181 3.306589 4.849019 4.197506 20 H 3.292488 2.113396 3.115728 4.657738 4.216569 21 C 1.501744 2.573782 2.917069 3.497544 2.198012 22 H 2.155171 3.338245 3.779941 4.227713 2.482822 23 H 2.113412 3.292641 3.605478 4.020708 2.558540 16 17 18 19 20 16 H 0.000000 17 H 2.492846 0.000000 18 C 2.198020 3.497534 0.000000 19 H 2.482766 4.227776 1.107257 0.000000 20 H 2.558631 4.020586 1.113351 1.763213 0.000000 21 C 3.539902 4.002893 1.543888 2.184459 2.171912 22 H 4.197337 4.848877 2.184463 2.296703 2.877975 23 H 4.216727 4.657972 2.171909 2.877822 2.252525 21 22 23 21 C 0.000000 22 H 1.107258 0.000000 23 H 1.113349 1.763212 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): 1.8504383 0.9995392 0.9327667 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.1700592079 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000196 0.000000 0.000064 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.433577775094E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.25D-05 Max=1.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.53D-07 Max=5.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=3.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001034639 -0.000000281 0.000660221 2 6 0.006815960 0.000036404 -0.005611747 3 6 0.006816637 -0.000036143 -0.005612761 4 1 0.000142726 -0.000000082 0.000253550 5 1 0.000545016 -0.000006126 -0.000430247 6 1 0.000545042 0.000006143 -0.000430296 7 1 -0.000115438 0.000000043 0.000013840 8 8 0.002965645 -0.000053952 -0.001098887 9 8 0.002965109 0.000053311 -0.001097546 10 6 -0.000887562 -0.000111187 0.000430315 11 6 -0.006895266 -0.000760366 0.004762683 12 6 -0.006897425 0.000760806 0.004764951 13 6 -0.000888652 0.000110808 0.000430840 14 1 0.000039941 0.000010090 -0.000037502 15 1 -0.001070946 -0.000101151 0.000731249 16 1 -0.001071210 0.000101259 0.000731580 17 1 0.000039805 -0.000010123 -0.000037453 18 6 -0.002165894 0.000013946 0.001059403 19 1 0.000373689 -0.000055058 0.000219529 20 1 -0.000250668 0.000011077 -0.000490379 21 6 -0.002164523 -0.000013508 0.001059325 22 1 0.000373756 0.000054897 0.000219645 23 1 -0.000250381 -0.000010806 -0.000490314 ------------------------------------------------------------------- Cartesian Forces: Max 0.006897425 RMS 0.002213701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003374092 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.86740 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.392040 -0.000136 0.338801 2 6 0 0.799271 -0.672855 -1.160135 3 6 0 0.799339 0.673138 -1.159958 4 1 0 3.446221 -0.000149 0.033018 5 1 0 0.284769 -1.450765 -1.679374 6 1 0 0.284925 1.451234 -1.679004 7 1 0 2.194720 -0.000271 1.417849 8 8 0 1.746599 1.167290 -0.248039 9 8 0 1.746479 -1.167341 -0.248347 10 6 0 -0.652928 -0.730998 1.445650 11 6 0 -1.249346 -1.416378 0.455889 12 6 0 -1.248761 1.416284 0.456608 13 6 0 -0.652606 0.730159 1.446011 14 1 0 -0.078096 -1.228075 2.223736 15 1 0 -1.152007 -2.496796 0.366758 16 1 0 -1.150939 2.496700 0.367987 17 1 0 -0.077526 1.226603 2.224317 18 6 0 -2.150448 0.772312 -0.556774 19 1 0 -1.917551 1.147995 -1.572235 20 1 0 -3.184139 1.127276 -0.345577 21 6 0 -2.150664 -0.771525 -0.557260 22 1 0 -1.917659 -1.146638 -1.572908 23 1 0 -3.184498 -1.126329 -0.346503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288290 0.000000 3 C 2.288290 1.345993 0.000000 4 H 1.097634 2.980351 2.980351 0.000000 5 H 3.258519 1.067457 2.246228 3.877029 0.000000 6 H 3.258519 2.246226 1.067457 3.877025 2.901998 7 H 1.096942 3.007599 3.007600 1.866551 3.917223 8 O 1.457347 2.261743 1.404665 2.081015 3.322631 9 O 1.457347 1.404662 2.261740 2.081016 2.065130 10 C 3.321311 2.983685 3.296949 4.396896 3.341125 11 C 3.908854 2.713151 3.342776 4.922690 2.629456 12 C 3.908396 3.342574 2.712982 4.922253 3.890257 13 C 3.321011 3.296724 2.983701 4.396621 3.924682 14 H 3.341016 3.539580 3.979182 4.327570 3.926261 15 H 4.335246 3.076629 4.023319 5.242931 2.710196 16 H 4.334484 4.023004 3.076294 5.242170 4.672839 17 H 3.340482 3.978848 3.539567 4.327067 4.747458 18 C 4.693924 3.339670 3.012459 5.680427 3.483185 19 H 4.852096 3.296428 2.788719 5.715341 3.408114 20 H 5.730026 4.446519 4.091156 6.736178 4.523122 21 C 4.694052 3.012526 3.339583 5.680543 2.766196 22 H 4.852073 2.788649 3.296088 5.715300 2.225875 23 H 5.730247 4.091216 4.446431 6.736375 3.730632 6 7 8 9 10 6 H 0.000000 7 H 3.917230 0.000000 8 O 2.065134 2.083074 0.000000 9 O 3.322627 2.083071 2.334631 0.000000 10 C 3.924941 2.940040 3.497114 2.969373 0.000000 11 C 3.890367 3.846078 4.018275 3.087545 1.343535 12 C 2.629497 3.845540 3.087184 4.017903 2.438040 13 C 3.341352 2.939657 2.969355 3.496707 1.461156 14 H 4.747827 2.706039 3.895761 3.073103 1.087629 15 H 4.672992 4.305579 4.712262 3.247618 2.128645 16 H 2.710144 4.304709 3.246929 4.711698 3.439100 17 H 3.926544 2.705312 3.073027 3.895129 2.183944 18 C 2.766112 4.834926 3.929160 4.363876 2.917568 19 H 2.225815 5.212475 3.896134 4.531950 3.773263 20 H 3.730600 5.771755 4.931864 5.439275 3.615066 21 C 3.482967 4.835106 4.363860 3.929354 2.501300 22 H 3.407575 5.212529 4.531703 3.896255 3.299090 23 H 4.522862 5.772082 5.439310 4.932124 3.126811 11 12 13 14 15 11 C 0.000000 12 C 2.832662 0.000000 13 C 2.438044 1.343535 0.000000 14 H 2.128982 3.389076 2.183941 0.000000 15 H 1.088449 3.915307 3.439102 2.492249 0.000000 16 H 3.915302 1.088450 2.128648 4.297529 4.993497 17 H 3.389077 2.128983 1.087628 2.454678 4.297526 18 C 2.574458 1.501559 2.501290 4.003427 3.540743 19 H 3.337034 2.153013 3.299164 4.841353 4.198839 20 H 3.294837 2.114879 3.126684 4.668678 4.215552 21 C 1.501560 2.574464 2.917589 3.498273 2.197199 22 H 2.153003 3.336904 3.773142 4.219613 2.484241 23 H 2.114894 3.294988 3.615264 4.033139 2.553025 16 17 18 19 20 16 H 0.000000 17 H 2.492253 0.000000 18 C 2.197206 3.498264 0.000000 19 H 2.484183 4.219678 1.107493 0.000000 20 H 2.553115 4.033022 1.113158 1.763339 0.000000 21 C 3.540738 4.003446 1.543837 2.183820 2.172170 22 H 4.198672 4.841207 2.183824 2.294632 2.877672 23 H 4.215709 4.668906 2.172168 2.877520 2.253606 21 22 23 21 C 0.000000 22 H 1.107494 0.000000 23 H 1.113156 1.763338 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): 1.8447367 0.9924898 0.9276576 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.6842620956 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000211 0.000000 0.000080 Rot= 1.000000 0.000000 0.000102 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.447557213412E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.15D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.29D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.13D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.23D-07 Max=4.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.93D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000942240 -0.000000254 0.000628188 2 6 0.006129219 0.000024500 -0.004906994 3 6 0.006129674 -0.000024319 -0.004907697 4 1 0.000134070 -0.000000078 0.000259235 5 1 0.000516265 -0.000003973 -0.000406042 6 1 0.000516281 0.000003989 -0.000406080 7 1 -0.000130965 0.000000038 0.000007623 8 8 0.002941677 -0.000048219 -0.001203247 9 8 0.002941126 0.000047700 -0.001202043 10 6 -0.000977669 -0.000084703 0.000449269 11 6 -0.006147637 -0.000560405 0.004199792 12 6 -0.006149513 0.000560757 0.004201664 13 6 -0.000978704 0.000084425 0.000449754 14 1 0.000009009 0.000006436 -0.000022895 15 1 -0.000951317 -0.000068193 0.000649951 16 1 -0.000951566 0.000068275 0.000650237 17 1 0.000008872 -0.000006454 -0.000022837 18 6 -0.002077169 0.000010834 0.001001310 19 1 0.000308564 -0.000047927 0.000208401 20 1 -0.000222696 0.000011005 -0.000418669 21 6 -0.002075952 -0.000010449 0.001001210 22 1 0.000308639 0.000047791 0.000208500 23 1 -0.000222446 -0.000010779 -0.000418630 ------------------------------------------------------------------- Cartesian Forces: Max 0.006149513 RMS 0.001991448 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003606296 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.12525 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394148 -0.000137 0.340241 2 6 0 0.812848 -0.672784 -1.170911 3 6 0 0.812918 0.673068 -1.170735 4 1 0 3.450022 -0.000151 0.040252 5 1 0 0.298581 -1.450791 -1.690122 6 1 0 0.298738 1.451261 -1.689754 7 1 0 2.190849 -0.000270 1.418169 8 8 0 1.751748 1.167229 -0.250208 9 8 0 1.751628 -1.167281 -0.250515 10 6 0 -0.655277 -0.731122 1.446795 11 6 0 -1.262942 -1.417485 0.465069 12 6 0 -1.262362 1.417392 0.465792 13 6 0 -0.654957 0.730282 1.447157 14 1 0 -0.078149 -1.227957 2.223380 15 1 0 -1.176783 -2.499491 0.383576 16 1 0 -1.175721 2.499399 0.384813 17 1 0 -0.077583 1.226484 2.223963 18 6 0 -2.155160 0.772281 -0.554463 19 1 0 -1.909599 1.147016 -1.567534 20 1 0 -3.190972 1.127851 -0.356093 21 6 0 -2.155374 -0.771493 -0.554949 22 1 0 -1.909705 -1.145662 -1.568204 23 1 0 -3.191324 -1.126898 -0.357019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288349 0.000000 3 C 2.288349 1.345852 0.000000 4 H 1.097663 2.978932 2.978932 0.000000 5 H 3.258554 1.067402 2.246126 3.876871 0.000000 6 H 3.258554 2.246124 1.067401 3.876868 2.902052 7 H 1.096931 3.009069 3.009070 1.866593 3.917418 8 O 1.457412 2.261609 1.404624 2.081172 3.322511 9 O 1.457412 1.404621 2.261607 2.081173 2.064992 10 C 3.325326 3.001863 3.313428 4.400700 3.356787 11 C 3.924126 2.745891 3.369787 4.939771 2.661638 12 C 3.923674 3.369590 2.745729 4.939340 3.912926 13 C 3.325029 3.313205 3.001881 4.400428 3.938126 14 H 3.341558 3.552929 3.990979 4.326841 3.937903 15 H 4.358922 3.116395 4.054617 5.269905 2.752580 16 H 4.358168 4.054310 3.116071 5.269153 4.699247 17 H 3.341027 3.990647 3.552920 4.326341 4.757034 18 C 4.700354 3.358169 3.033005 5.689324 3.500374 19 H 4.845390 3.298591 2.791804 5.711961 3.411699 20 H 5.740279 4.465064 4.111156 6.747761 4.539384 21 C 4.700479 3.033067 3.358080 5.689437 2.787823 22 H 4.845363 2.791730 3.298247 5.711918 2.232599 23 H 5.740493 4.111209 4.464971 6.747953 3.749868 6 7 8 9 10 6 H 0.000000 7 H 3.917424 0.000000 8 O 2.064995 2.083110 0.000000 9 O 3.322508 2.083107 2.334510 0.000000 10 C 3.938384 2.938605 3.503902 2.977295 0.000000 11 C 3.913031 3.852996 4.034939 3.108423 1.343182 12 C 2.661683 3.852462 3.108070 4.034571 2.438653 13 C 3.357015 2.938224 2.977281 3.503496 1.461404 14 H 4.757401 2.702580 3.899242 3.077649 1.087661 15 H 4.699393 4.319425 4.735273 3.279092 2.128270 16 H 2.752535 4.318561 3.278415 4.734718 3.440193 17 H 3.938187 2.701855 3.077579 3.898611 2.184020 18 C 2.787743 4.834864 3.938590 4.372331 2.918031 19 H 2.232544 5.200419 3.891172 4.527150 3.766550 20 H 3.749842 5.777947 4.944011 5.450511 3.624353 21 C 3.500154 4.835043 4.372312 3.938780 2.501779 22 H 3.411158 5.200471 4.526900 3.891289 3.291755 23 H 4.539121 5.778268 5.450541 4.944264 3.137183 11 12 13 14 15 11 C 0.000000 12 C 2.834878 0.000000 13 C 2.438657 1.343182 0.000000 14 H 2.128688 3.389594 2.184017 0.000000 15 H 1.088486 3.918681 3.440195 2.491721 0.000000 16 H 3.918677 1.088486 2.128272 4.298625 4.998890 17 H 3.389596 2.128688 1.087660 2.454442 4.298623 18 C 2.574991 1.501392 2.501771 4.003916 3.541417 19 H 3.335612 2.150915 3.291831 4.833812 4.200103 20 H 3.297020 2.116333 3.137060 4.679015 4.214461 21 C 1.501392 2.574996 2.918049 3.498905 2.196463 22 H 2.150905 3.335482 3.766426 4.211589 2.485855 23 H 2.116348 3.297169 3.624545 4.044815 2.547719 16 17 18 19 20 16 H 0.000000 17 H 2.491725 0.000000 18 C 2.196469 3.498897 0.000000 19 H 2.485794 4.211656 1.107718 0.000000 20 H 2.547807 4.044701 1.112963 1.763483 0.000000 21 C 3.541413 4.003933 1.543774 2.183211 2.172444 22 H 4.199938 4.833662 2.183214 2.292678 2.877450 23 H 4.214617 4.679237 2.172442 2.877299 2.254749 21 22 23 21 C 0.000000 22 H 1.107719 0.000000 23 H 1.112961 1.763482 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): 1.8392692 0.9852854 0.9224054 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.1934407139 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000228 0.000000 0.000099 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.460091847293E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.07D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.26D-05 Max=1.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.06D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.08D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.88D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-09 Max=3.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000855929 -0.000000228 0.000595526 2 6 0.005501276 0.000016383 -0.004283266 3 6 0.005501587 -0.000016261 -0.004283769 4 1 0.000124571 -0.000000073 0.000262224 5 1 0.000483586 -0.000002418 -0.000377280 6 1 0.000483595 0.000002431 -0.000377308 7 1 -0.000142990 0.000000035 0.000001154 8 8 0.002901976 -0.000040661 -0.001278092 9 8 0.002901439 0.000040235 -0.001277038 10 6 -0.001062332 -0.000065039 0.000470396 11 6 -0.005455956 -0.000406996 0.003682765 12 6 -0.005457603 0.000407282 0.003684328 13 6 -0.001063283 0.000064854 0.000470844 14 1 -0.000017111 0.000004127 -0.000009787 15 1 -0.000836057 -0.000042244 0.000570899 16 1 -0.000836289 0.000042306 0.000571145 17 1 -0.000017247 -0.000004134 -0.000009724 18 6 -0.001983069 0.000009317 0.000949417 19 1 0.000248376 -0.000041364 0.000195662 20 1 -0.000198540 0.000010254 -0.000351577 21 6 -0.001981990 -0.000008990 0.000949293 22 1 0.000248456 0.000041251 0.000195746 23 1 -0.000198323 -0.000010068 -0.000351560 ------------------------------------------------------------------- Cartesian Forces: Max 0.005501587 RMS 0.001790721 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000212 at pt 68 Maximum DWI gradient std dev = 0.003791983 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.38311 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.396285 -0.000137 0.341762 2 6 0 0.826450 -0.672729 -1.181415 3 6 0 0.826520 0.673013 -1.181240 4 1 0 3.454029 -0.000153 0.048365 5 1 0 0.312952 -1.450788 -1.701214 6 1 0 0.313109 1.451258 -1.700845 7 1 0 2.186199 -0.000269 1.418390 8 8 0 1.757404 1.167176 -0.252753 9 8 0 1.757282 -1.167229 -0.253058 10 6 0 -0.658112 -0.731216 1.448128 11 6 0 -1.276392 -1.418373 0.474032 12 6 0 -1.275816 1.418281 0.474758 13 6 0 -0.657794 0.730376 1.448492 14 1 0 -0.078967 -1.227878 2.223358 15 1 0 -1.200988 -2.501750 0.399977 16 1 0 -1.199933 2.501660 0.401222 17 1 0 -0.078405 1.226405 2.223943 18 6 0 -2.160179 0.772248 -0.552013 19 1 0 -1.902508 1.146098 -1.562631 20 1 0 -3.197836 1.128439 -0.365861 21 6 0 -2.160390 -0.771459 -0.552500 22 1 0 -1.902612 -1.144746 -1.563299 23 1 0 -3.198182 -1.127480 -0.366787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288412 0.000000 3 C 2.288412 1.345742 0.000000 4 H 1.097681 2.978068 2.978067 0.000000 5 H 3.258590 1.067355 2.246031 3.877077 0.000000 6 H 3.258591 2.246029 1.067354 3.877075 2.902046 7 H 1.096935 3.010001 3.010003 1.866645 3.917268 8 O 1.457476 2.261491 1.404575 2.081314 3.322381 9 O 1.457476 1.404573 2.261488 2.081314 2.064861 10 C 3.329844 3.020239 3.330100 4.404939 3.373293 11 C 3.939219 2.778206 3.396477 4.956755 2.694208 12 C 3.938772 3.396285 2.778052 4.956329 3.935809 13 C 3.329549 3.329879 3.020260 4.404669 3.952274 14 H 3.342846 3.566574 4.003072 4.326657 3.950386 15 H 4.381989 3.155412 4.085359 5.296301 2.794913 16 H 4.381245 4.085060 3.155099 5.295558 4.725559 17 H 3.342319 4.002741 3.566568 4.326161 4.767324 18 C 4.707098 3.376989 3.053874 5.698806 3.518370 19 H 4.839440 3.301616 2.795865 5.709788 3.416326 20 H 5.750530 4.483772 4.131306 6.759630 4.556447 21 C 4.707221 3.053931 3.376898 5.698916 2.810419 22 H 4.839411 2.795785 3.301269 5.709742 2.240849 23 H 5.750739 4.131353 4.483674 6.759816 3.770051 6 7 8 9 10 6 H 0.000000 7 H 3.917273 0.000000 8 O 2.064864 2.083150 0.000000 9 O 3.322378 2.083147 2.334405 0.000000 10 C 3.952530 2.936881 3.511638 2.986347 0.000000 11 C 3.935910 3.859063 4.051814 3.129682 1.342878 12 C 2.694257 3.858532 3.129337 4.051451 2.439128 13 C 3.373521 2.936502 2.986337 3.511234 1.461592 14 H 4.767690 2.699254 3.903801 3.083524 1.087687 15 H 4.725698 4.332160 4.758063 3.310403 2.127940 16 H 2.794875 4.331302 3.309739 4.757515 3.441086 17 H 3.950672 2.698532 3.083460 3.903173 2.184085 18 C 2.810342 4.834281 3.948795 4.381489 2.918420 19 H 2.240800 5.188272 3.887310 4.523331 3.759987 20 H 3.770030 5.783197 4.956682 5.462234 3.633053 21 C 3.518148 4.834457 4.381468 3.948981 2.502194 22 H 3.415783 5.188321 4.523078 3.887423 3.284583 23 H 4.556179 5.783512 5.462259 4.956928 3.146887 11 12 13 14 15 11 C 0.000000 12 C 2.836655 0.000000 13 C 2.439131 1.342878 0.000000 14 H 2.128440 3.390015 2.184083 0.000000 15 H 1.088520 3.921458 3.441088 2.491265 0.000000 16 H 3.921455 1.088520 2.127942 4.299558 5.003411 17 H 3.390017 2.128440 1.087686 2.454282 4.299556 18 C 2.575397 1.501239 2.502186 4.004327 3.541948 19 H 3.334146 2.148903 3.284661 4.826466 4.201280 20 H 3.299033 2.117737 3.146767 4.688670 4.213334 21 C 1.501239 2.575401 2.918436 3.499433 2.195808 22 H 2.148893 3.334016 3.759859 4.203732 2.487607 23 H 2.117751 3.299180 3.633241 4.055667 2.542701 16 17 18 19 20 16 H 0.000000 17 H 2.491268 0.000000 18 C 2.195814 3.499425 0.000000 19 H 2.487545 4.203801 1.107929 0.000000 20 H 2.542787 4.055556 1.112770 1.763645 0.000000 21 C 3.541944 4.004342 1.543706 2.182634 2.172726 22 H 4.201117 4.826313 2.182638 2.290844 2.877296 23 H 4.213490 4.688887 2.172723 2.877146 2.255919 21 22 23 21 C 0.000000 22 H 1.107930 0.000000 23 H 1.112768 1.763644 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): 1.8340191 0.9779279 0.9170033 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.6971293102 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000246 0.000000 0.000120 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.471313590360E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.23D-05 Max=1.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.72D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=9.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.84D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=3.06D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000776728 -0.000000209 0.000561251 2 6 0.004930650 0.000010895 -0.003735020 3 6 0.004930866 -0.000010822 -0.003735386 4 1 0.000114300 -0.000000070 0.000262283 5 1 0.000448728 -0.000001278 -0.000346105 6 1 0.000448734 0.000001289 -0.000346129 7 1 -0.000151293 0.000000034 -0.000005602 8 8 0.002845793 -0.000032973 -0.001324741 9 8 0.002845300 0.000032624 -0.001323834 10 6 -0.001137337 -0.000050167 0.000493395 11 6 -0.004819923 -0.000291302 0.003210627 12 6 -0.004821374 0.000291536 0.003211941 13 6 -0.001138202 0.000050067 0.000493810 14 1 -0.000039069 0.000002740 0.000002076 15 1 -0.000727256 -0.000022798 0.000495605 16 1 -0.000727472 0.000022843 0.000495817 17 1 -0.000039195 -0.000002740 0.000002138 18 6 -0.001886290 0.000008615 0.000902180 19 1 0.000193663 -0.000035408 0.000181606 20 1 -0.000177981 0.000009182 -0.000289808 21 6 -0.001885321 -0.000008341 0.000902028 22 1 0.000193742 0.000035318 0.000181673 23 1 -0.000177791 -0.000009034 -0.000289806 ------------------------------------------------------------------- Cartesian Forces: Max 0.004930866 RMS 0.001610292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003914791 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.64096 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.398452 -0.000138 0.343357 2 6 0 0.840071 -0.672686 -1.191655 3 6 0 0.840142 0.672970 -1.191482 4 1 0 3.458230 -0.000156 0.057364 5 1 0 0.327786 -1.450765 -1.712539 6 1 0 0.327943 1.451234 -1.712171 7 1 0 2.180763 -0.000268 1.418492 8 8 0 1.763581 1.167133 -0.255673 9 8 0 1.763458 -1.167186 -0.255976 10 6 0 -0.661484 -0.731287 1.449682 11 6 0 -1.289646 -1.419075 0.482739 12 6 0 -1.289075 1.418983 0.483469 13 6 0 -0.661168 0.730447 1.450047 14 1 0 -0.080591 -1.227821 2.223712 15 1 0 -1.224423 -2.503606 0.415803 16 1 0 -1.223375 2.503517 0.417055 17 1 0 -0.080033 1.226348 2.224299 18 6 0 -2.165511 0.772214 -0.549410 19 1 0 -1.896392 1.145240 -1.557561 20 1 0 -3.204752 1.129025 -0.374764 21 6 0 -2.165719 -0.771424 -0.549897 22 1 0 -1.896493 -1.143891 -1.558228 23 1 0 -3.205091 -1.128061 -0.375691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288479 0.000000 3 C 2.288479 1.345656 0.000000 4 H 1.097689 2.977768 2.977768 0.000000 5 H 3.258632 1.067315 2.245942 3.877693 0.000000 6 H 3.258632 2.245941 1.067315 3.877691 2.901999 7 H 1.096952 3.010393 3.010395 1.866705 3.916735 8 O 1.457539 2.261386 1.404520 2.081439 3.322251 9 O 1.457539 1.404518 2.261384 2.081440 2.064739 10 C 3.334928 3.038876 3.347023 4.409665 3.390567 11 C 3.954097 2.810052 3.422815 4.973591 2.726965 12 C 3.953655 3.422628 2.809904 4.973170 3.958806 13 C 3.334635 3.346803 3.038899 4.409397 3.967072 14 H 3.344936 3.580576 4.015508 4.327063 3.963653 15 H 4.404296 3.193482 4.115389 5.321934 2.836841 16 H 4.403561 4.115097 3.193180 5.321201 4.751591 17 H 3.344413 4.015179 3.580574 4.326571 4.778278 18 C 4.714162 3.396136 3.075070 5.708869 3.537094 19 H 4.834363 3.305597 2.801013 5.708931 3.422021 20 H 5.760781 4.502673 4.151647 6.771787 4.574251 21 C 4.714281 3.075123 3.396042 5.708978 2.833868 22 H 4.834331 2.800927 3.305247 5.708881 2.250645 23 H 5.760984 4.151687 4.502570 6.771968 3.791111 6 7 8 9 10 6 H 0.000000 7 H 3.916740 0.000000 8 O 2.064741 2.083193 0.000000 9 O 3.322248 2.083191 2.334319 0.000000 10 C 3.967327 2.934915 3.520394 2.996602 0.000000 11 C 3.958902 3.864244 4.068897 3.151285 1.342617 12 C 2.727017 3.863717 3.150947 4.068539 2.439487 13 C 3.390796 2.934538 2.996596 3.519991 1.461733 14 H 4.778642 2.696106 3.909492 3.090800 1.087707 15 H 4.751723 4.343659 4.780520 3.341368 2.127656 16 H 2.836810 4.342807 3.340717 4.779980 3.441802 17 H 3.963939 2.695387 3.090741 3.908866 2.184136 18 C 2.833796 4.833163 3.959799 4.391375 2.918729 19 H 2.250601 5.176126 3.884688 4.520613 3.753647 20 H 3.791096 5.787472 4.969906 5.474468 3.641095 21 C 3.536869 4.833336 4.391352 3.959982 2.502529 22 H 3.421475 5.176171 4.520357 3.884797 3.277653 23 H 4.573979 5.787783 5.474489 4.970146 3.155845 11 12 13 14 15 11 C 0.000000 12 C 2.838058 0.000000 13 C 2.439490 1.342617 0.000000 14 H 2.128234 3.390347 2.184134 0.000000 15 H 1.088550 3.923705 3.441803 2.490886 0.000000 16 H 3.923702 1.088550 2.127658 4.300332 5.007123 17 H 3.390348 2.128234 1.087706 2.454170 4.300330 18 C 2.575697 1.501097 2.502522 4.004652 3.542354 19 H 3.332668 2.146993 3.277734 4.819397 4.202355 20 H 3.300871 2.119071 3.155727 4.697572 4.212208 21 C 1.501097 2.575701 2.918743 3.499852 2.195238 22 H 2.146983 3.332538 3.753516 4.196143 2.489437 23 H 2.119085 3.301017 3.641279 4.065631 2.538037 16 17 18 19 20 16 H 0.000000 17 H 2.490888 0.000000 18 C 2.195242 3.499846 0.000000 19 H 2.489373 4.196214 1.108126 0.000000 20 H 2.538122 4.065522 1.112581 1.763824 0.000000 21 C 3.542351 4.004665 1.543637 2.182092 2.173008 22 H 4.202192 4.819240 2.182096 2.289131 2.877198 23 H 4.212364 4.697785 2.173005 2.877049 2.257086 21 22 23 21 C 0.000000 22 H 1.108127 0.000000 23 H 1.112579 1.763823 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): 1.8289694 0.9704228 0.9114486 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.1950075862 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000267 0.000000 0.000142 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481350946319E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.34D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=3.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000705320 -0.000000188 0.000524508 2 6 0.004414939 0.000007224 -0.003255891 3 6 0.004415102 -0.000007188 -0.003256175 4 1 0.000103376 -0.000000064 0.000259243 5 1 0.000413045 -0.000000431 -0.000314161 6 1 0.000413050 0.000000438 -0.000314183 7 1 -0.000155754 0.000000030 -0.000012622 8 8 0.002772828 -0.000026191 -0.001344981 9 8 0.002772388 0.000025895 -0.001344212 10 6 -0.001199232 -0.000038629 0.000517365 11 6 -0.004239236 -0.000205441 0.002782565 12 6 -0.004240525 0.000205639 0.002783680 13 6 -0.001200005 0.000038598 0.000517750 14 1 -0.000057253 0.000001955 0.000012770 15 1 -0.000626413 -0.000009112 0.000425229 16 1 -0.000626613 0.000009144 0.000425411 17 1 -0.000057369 -0.000001949 0.000012829 18 6 -0.001788481 0.000008155 0.000857783 19 1 0.000144794 -0.000030035 0.000166589 20 1 -0.000160691 0.000008020 -0.000233869 21 6 -0.001787620 -0.000007931 0.000857609 22 1 0.000144874 0.000029965 0.000166643 23 1 -0.000160525 -0.000007904 -0.000233880 ------------------------------------------------------------------- Cartesian Forces: Max 0.004415102 RMS 0.001448737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003964573 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.89880 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400654 -0.000138 0.345014 2 6 0 0.853705 -0.672652 -1.201641 3 6 0 0.853776 0.672936 -1.201468 4 1 0 3.462608 -0.000158 0.067225 5 1 0 0.342987 -1.450727 -1.723998 6 1 0 0.343144 1.451197 -1.723631 7 1 0 2.174565 -0.000267 1.418446 8 8 0 1.770285 1.167101 -0.258962 9 8 0 1.770161 -1.167154 -0.259263 10 6 0 -0.665437 -0.731339 1.451488 11 6 0 -1.302655 -1.419620 0.491153 12 6 0 -1.302087 1.419529 0.491887 13 6 0 -0.665124 0.730499 1.451853 14 1 0 -0.083059 -1.227776 2.224485 15 1 0 -1.246903 -2.505096 0.430904 16 1 0 -1.245861 2.505010 0.432163 17 1 0 -0.082505 1.226303 2.225074 18 6 0 -2.171160 0.772181 -0.546645 19 1 0 -1.891355 1.144444 -1.552366 20 1 0 -3.211741 1.129596 -0.382699 21 6 0 -2.171365 -0.771390 -0.547132 22 1 0 -1.891453 -1.143097 -1.553031 23 1 0 -3.212075 -1.128628 -0.383627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288551 0.000000 3 C 2.288552 1.345588 0.000000 4 H 1.097685 2.978027 2.978027 0.000000 5 H 3.258682 1.067281 2.245860 3.878745 0.000000 6 H 3.258683 2.245858 1.067281 3.878743 2.901923 7 H 1.096983 3.010253 3.010255 1.866775 3.915796 8 O 1.457601 2.261294 1.404459 2.081550 3.322127 9 O 1.457601 1.404457 2.261293 2.081550 2.064627 10 C 3.340636 3.057831 3.364249 4.414925 3.408540 11 C 3.968725 2.841373 3.448761 4.990222 2.759710 12 C 3.968289 3.448579 2.841232 4.989806 3.981806 13 C 3.340347 3.364031 3.057857 4.414660 3.982469 14 H 3.347885 3.595000 4.028340 4.328114 3.977654 15 H 4.425705 3.230419 4.144561 5.346632 2.878028 16 H 4.424979 4.144277 3.230127 5.345908 4.777166 17 H 3.347367 4.028014 3.595001 4.327626 4.789854 18 C 4.721548 3.415607 3.096592 5.719500 3.556460 19 H 4.830265 3.310620 2.807347 5.709476 3.428797 20 H 5.771035 4.521794 4.172212 6.784226 4.592738 21 C 4.721665 3.096641 3.415511 5.719606 2.858055 22 H 4.830229 2.807256 3.310265 5.709423 2.261988 23 H 5.771233 4.172245 4.521686 6.784402 3.812979 6 7 8 9 10 6 H 0.000000 7 H 3.915801 0.000000 8 O 2.064630 2.083240 0.000000 9 O 3.322124 2.083237 2.334255 0.000000 10 C 3.982722 2.932775 3.530220 3.008113 0.000000 11 C 3.981898 3.868526 4.086166 3.173178 1.342393 12 C 2.759766 3.868002 3.172847 4.085812 2.439752 13 C 3.408770 2.932400 3.008110 3.529819 1.461838 14 H 4.790215 2.693203 3.916354 3.099533 1.087722 15 H 4.777293 4.353832 4.802537 3.371808 2.127419 16 H 2.878004 4.352986 3.371170 4.802005 3.442364 17 H 3.977942 2.692488 3.099479 3.915730 2.184172 18 C 2.857986 4.831520 3.971613 4.402001 2.918957 19 H 2.261950 5.164087 3.883428 4.519104 3.747609 20 H 3.812970 5.790770 4.983704 5.487226 3.648422 21 C 3.556234 4.831691 4.401976 3.971791 2.502780 22 H 3.428248 5.164129 4.518843 3.883533 3.271054 23 H 4.592461 5.791076 5.487242 4.983937 3.163993 11 12 13 14 15 11 C 0.000000 12 C 2.839149 0.000000 13 C 2.439754 1.342394 0.000000 14 H 2.128064 3.390597 2.184170 0.000000 15 H 1.088576 3.925487 3.442365 2.490584 0.000000 16 H 3.925484 1.088576 2.127420 4.300956 5.010107 17 H 3.390598 2.128063 1.087721 2.454080 4.300955 18 C 2.575911 1.500965 2.502774 4.004891 3.542654 19 H 3.331210 2.145199 3.271136 4.812688 4.203311 20 H 3.302534 2.120317 3.163878 4.705663 4.211119 21 C 1.500965 2.575914 2.918969 3.500167 2.194749 22 H 2.145189 3.331079 3.747475 4.188924 2.491282 23 H 2.120331 3.302678 3.648603 4.074655 2.533777 16 17 18 19 20 16 H 0.000000 17 H 2.490586 0.000000 18 C 2.194753 3.500161 0.000000 19 H 2.491216 4.188996 1.108307 0.000000 20 H 2.533861 4.074549 1.112400 1.764019 0.000000 21 C 3.542651 4.004902 1.543571 2.181587 2.173285 22 H 4.203149 4.812528 2.181590 2.287540 2.877146 23 H 4.211275 4.705872 2.173282 2.876997 2.258224 21 22 23 21 C 0.000000 22 H 1.108309 0.000000 23 H 1.112398 1.764018 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): 1.8241038 0.9627795 0.9057429 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.6869842866 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000289 0.000000 0.000165 Rot= 1.000000 0.000000 0.000102 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.490326913200E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.65D-08 Max=8.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.76D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000642162 -0.000000173 0.000484672 2 6 0.003950996 0.000004811 -0.002839131 3 6 0.003951113 -0.000004809 -0.002839345 4 1 0.000092008 -0.000000060 0.000253054 5 1 0.000377599 0.000000201 -0.000282688 6 1 0.000377604 -0.000000195 -0.000282708 7 1 -0.000156414 0.000000028 -0.000019805 8 8 0.002683342 -0.000020832 -0.001341044 9 8 0.002682965 0.000020586 -0.001340399 10 6 -0.001245395 -0.000029407 0.000540803 11 6 -0.003713457 -0.000142723 0.002397880 12 6 -0.003714612 0.000142894 0.002398836 13 6 -0.001246081 0.000029430 0.000541147 14 1 -0.000071932 0.000001529 0.000022254 15 1 -0.000534539 -0.000000287 0.000360646 16 1 -0.000534719 0.000000306 0.000360798 17 1 -0.000072034 -0.000001520 0.000022309 18 6 -0.001690578 0.000007592 0.000814614 19 1 0.000102013 -0.000025201 0.000150983 20 1 -0.000146238 0.000006898 -0.000184149 21 6 -0.001689800 -0.000007406 0.000814415 22 1 0.000102090 0.000025150 0.000151023 23 1 -0.000146092 -0.000006813 -0.000184167 ------------------------------------------------------------------- Cartesian Forces: Max 0.003951113 RMS 0.001304476 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003942397 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.15664 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402898 -0.000139 0.346713 2 6 0 0.867342 -0.672626 -1.211379 3 6 0 0.867413 0.672910 -1.211207 4 1 0 3.467141 -0.000161 0.077886 5 1 0 0.358461 -1.450679 -1.735499 6 1 0 0.358619 1.451149 -1.735133 7 1 0 2.167664 -0.000266 1.418223 8 8 0 1.777505 1.167078 -0.262602 9 8 0 1.777381 -1.167132 -0.262901 10 6 0 -0.670000 -0.731376 1.453575 11 6 0 -1.315366 -1.420036 0.499238 12 6 0 -1.314803 1.419945 0.499974 13 6 0 -0.669689 0.730536 1.453942 14 1 0 -0.086399 -1.227735 2.225715 15 1 0 -1.268265 -2.506268 0.445147 16 1 0 -1.267230 2.506183 0.446413 17 1 0 -0.085850 1.226263 2.226307 18 6 0 -2.177123 0.772150 -0.543716 19 1 0 -1.887477 1.143709 -1.547091 20 1 0 -3.218824 1.130142 -0.389582 21 6 0 -2.177325 -0.771360 -0.544204 22 1 0 -1.887571 -1.142363 -1.547755 23 1 0 -3.219151 -1.129171 -0.390511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288629 0.000000 3 C 2.288629 1.345536 0.000000 4 H 1.097671 2.978820 2.978820 0.000000 5 H 3.258741 1.067252 2.245783 3.880239 0.000000 6 H 3.258742 2.245782 1.067252 3.880238 2.901828 7 H 1.097027 3.009603 3.009604 1.866854 3.914444 8 O 1.457661 2.261213 1.404393 2.081645 3.322011 9 O 1.457661 1.404392 2.261212 2.081646 2.064528 10 C 3.347021 3.077149 3.381822 4.420762 3.427144 11 C 3.983072 2.872115 3.474273 5.006592 2.792254 12 C 3.982641 3.474096 2.871980 5.006181 4.004701 13 C 3.346735 3.381606 3.077177 4.420499 3.998415 14 H 3.351752 3.609901 4.041614 4.329868 3.992345 15 H 4.446101 3.266058 4.172745 5.370245 2.918171 16 H 4.445383 4.172469 3.265777 5.369529 4.802121 17 H 3.351238 4.041291 3.609904 4.329385 4.802013 18 C 4.729259 3.435392 3.118428 5.730669 3.576381 19 H 4.827235 3.316746 2.814940 5.711473 3.436652 20 H 5.781299 4.541153 4.193025 6.796928 4.611843 21 C 4.729373 3.118473 3.435294 5.730772 2.882858 22 H 4.827195 2.814844 3.316386 5.711416 2.274855 23 H 5.781493 4.193052 4.541041 6.797100 3.835580 6 7 8 9 10 6 H 0.000000 7 H 3.914448 0.000000 8 O 2.064530 2.083287 0.000000 9 O 3.322009 2.083285 2.334210 0.000000 10 C 3.998666 2.930547 3.541140 3.020901 0.000000 11 C 4.004789 3.871922 4.103585 3.195294 1.342203 12 C 2.792314 3.871402 3.194970 4.103236 2.439941 13 C 3.427374 2.930174 3.020902 3.540741 1.461913 14 H 4.802372 2.690636 3.924409 3.109752 1.087733 15 H 4.802241 4.362628 4.824012 3.401555 2.127225 16 H 2.918154 4.361789 3.400929 4.823487 3.442797 17 H 3.992634 2.689925 3.109704 3.923789 2.184193 18 C 2.882793 4.829389 3.984228 4.413363 2.919107 19 H 2.274824 5.152275 3.883626 4.518884 3.741950 20 H 3.835576 5.793119 4.998079 5.500507 3.654994 21 C 3.576152 4.829559 4.413335 3.984403 2.502948 22 H 3.436100 5.152314 4.518619 3.883727 3.264869 23 H 4.611561 5.793421 5.500518 4.998306 3.171288 11 12 13 14 15 11 C 0.000000 12 C 2.839981 0.000000 13 C 2.439943 1.342203 0.000000 14 H 2.127925 3.390777 2.184191 0.000000 15 H 1.088597 3.926872 3.442798 2.490356 0.000000 16 H 3.926870 1.088598 2.127226 4.301445 5.012451 17 H 3.390778 2.127924 1.087732 2.453998 4.301444 18 C 2.576055 1.500841 2.502943 4.005049 3.542866 19 H 3.329799 2.143535 3.264953 4.806423 4.204137 20 H 3.304021 2.121460 3.171175 4.712902 4.210098 21 C 1.500842 2.576057 2.919117 3.500387 2.194337 22 H 2.143525 3.329667 3.741814 4.182175 2.493077 23 H 2.121474 3.304165 3.655171 4.082706 2.529956 16 17 18 19 20 16 H 0.000000 17 H 2.490357 0.000000 18 C 2.194340 3.500381 0.000000 19 H 2.493011 4.182249 1.108473 0.000000 20 H 2.530038 4.082602 1.112230 1.764227 0.000000 21 C 3.542864 4.005059 1.543510 2.181119 2.173553 22 H 4.203976 4.806259 2.181122 2.286072 2.877130 23 H 4.210254 4.713108 2.173550 2.876981 2.259313 21 22 23 21 C 0.000000 22 H 1.108474 0.000000 23 H 1.112228 1.764226 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): 1.8194069 0.9550122 0.8998933 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.1732514720 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000312 0.000000 0.000188 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.498357086607E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.85D-06 Max=2.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.32D-08 Max=8.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000587401 -0.000000157 0.000441535 2 6 0.003535164 0.000003258 -0.002477899 3 6 0.003535250 -0.000003281 -0.002478070 4 1 0.000080467 -0.000000054 0.000243769 5 1 0.000343207 0.000000668 -0.000252594 6 1 0.000343214 -0.000000665 -0.000252614 7 1 -0.000153428 0.000000025 -0.000026952 8 8 0.002578206 -0.000017040 -0.001315578 9 8 0.002577889 0.000016829 -0.001315048 10 6 -0.001274226 -0.000021876 0.000561791 11 6 -0.003241756 -0.000097643 0.002055700 12 6 -0.003242788 0.000097792 0.002056525 13 6 -0.001274825 0.000021940 0.000562099 14 1 -0.000083305 0.000001301 0.000030425 15 1 -0.000452283 0.000004672 0.000302491 16 1 -0.000452446 -0.000004659 0.000302623 17 1 -0.000083393 -0.000001289 0.000030473 18 6 -0.001592938 0.000006789 0.000771396 19 1 0.000065419 -0.000020877 0.000135241 20 1 -0.000134110 0.000005884 -0.000140868 21 6 -0.001592230 -0.000006639 0.000771180 22 1 0.000065496 0.000020844 0.000135271 23 1 -0.000133983 -0.000005823 -0.000140896 ------------------------------------------------------------------- Cartesian Forces: Max 0.003535250 RMS 0.001175817 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003871159 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.41448 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.405196 -0.000140 0.348425 2 6 0 0.880968 -0.672605 -1.220876 3 6 0 0.881039 0.672889 -1.220705 4 1 0 3.471803 -0.000163 0.089243 5 1 0 0.374118 -1.450624 -1.746961 6 1 0 0.374276 1.451094 -1.746596 7 1 0 2.160153 -0.000265 1.417792 8 8 0 1.785219 1.167063 -0.266565 9 8 0 1.785093 -1.167118 -0.266863 10 6 0 -0.675185 -0.731402 1.455966 11 6 0 -1.327738 -1.420347 0.506963 12 6 0 -1.327178 1.420257 0.507703 13 6 0 -0.674877 0.730562 1.456334 14 1 0 -0.090621 -1.227693 2.227433 15 1 0 -1.288386 -2.507167 0.458429 16 1 0 -1.287358 2.507084 0.459701 17 1 0 -0.090076 1.226221 2.228027 18 6 0 -2.183391 0.772123 -0.540629 19 1 0 -1.884808 1.143035 -1.541786 20 1 0 -3.226012 1.130655 -0.395361 21 6 0 -2.183591 -0.771331 -0.541118 22 1 0 -1.884898 -1.141691 -1.542448 23 1 0 -3.226334 -1.129682 -0.396292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288710 0.000000 3 C 2.288710 1.345495 0.000000 4 H 1.097646 2.980104 2.980104 0.000000 5 H 3.258808 1.067228 2.245712 3.882156 0.000000 6 H 3.258808 2.245711 1.067227 3.882155 2.901718 7 H 1.097083 3.008476 3.008478 1.866941 3.912688 8 O 1.457720 2.261141 1.404326 2.081726 3.321907 9 O 1.457719 1.404324 2.261140 2.081727 2.064441 10 C 3.354123 3.096862 3.399770 4.427207 3.446311 11 C 3.997114 2.902228 3.499310 5.022650 2.824430 12 C 3.996688 3.499138 2.902099 5.022243 4.027391 13 C 3.353839 3.399557 3.096892 4.426946 4.014856 14 H 3.356585 3.625320 4.055366 4.332385 4.007679 15 H 4.465405 3.300270 4.199841 5.392659 2.957018 16 H 4.464696 4.199572 3.299998 5.391952 4.826315 17 H 3.356076 4.055046 3.625327 4.331905 4.814718 18 C 4.737292 3.455469 3.140554 5.742333 3.596761 19 H 4.825338 3.324011 2.823834 5.714931 3.445564 20 H 5.791582 4.560757 4.214097 6.809870 4.631497 21 C 4.737403 3.140595 3.455368 5.742433 2.908156 22 H 4.825293 2.823732 3.323647 5.714871 2.289196 23 H 5.791771 4.214118 4.560640 6.810037 3.858830 6 7 8 9 10 6 H 0.000000 7 H 3.912692 0.000000 8 O 2.064443 2.083336 0.000000 9 O 3.321905 2.083333 2.334181 0.000000 10 C 4.015105 2.928338 3.553149 3.034956 0.000000 11 C 4.027475 3.874484 4.121108 3.217553 1.342042 12 C 2.824493 3.873968 3.217236 4.120764 2.440069 13 C 3.446542 2.927967 3.034960 3.552752 1.461965 14 H 4.815074 2.688509 3.933657 3.121456 1.087741 15 H 4.826429 4.370053 4.844856 3.430460 2.127072 16 H 2.957007 4.369219 3.429847 4.844338 3.443123 17 H 4.007969 2.687802 3.121412 3.933040 2.184198 18 C 2.908095 4.826839 3.997618 4.425434 2.919189 19 H 2.289172 5.140812 3.885339 4.520001 3.736739 20 H 3.858833 5.794591 5.013018 5.514295 3.660791 21 C 3.596531 4.827006 4.425404 3.997789 2.503043 22 H 3.445008 5.140848 4.519732 3.885434 3.259176 23 H 4.631211 5.794888 5.514302 5.013238 3.177711 11 12 13 14 15 11 C 0.000000 12 C 2.840605 0.000000 13 C 2.440071 1.342042 0.000000 14 H 2.127814 3.390897 2.184196 0.000000 15 H 1.088615 3.927925 3.443124 2.490195 0.000000 16 H 3.927923 1.088615 2.127073 4.301815 5.014252 17 H 3.390898 2.127813 1.087741 2.453914 4.301815 18 C 2.576144 1.500726 2.503039 4.005136 3.543006 19 H 3.328458 2.142010 3.259262 4.800674 4.204826 20 H 3.305336 2.122491 3.177600 4.719273 4.209169 21 C 1.500726 2.576146 2.919198 3.500523 2.193994 22 H 2.142000 3.328325 3.736600 4.175983 2.494767 23 H 2.122505 3.305479 3.660965 4.089773 2.526590 16 17 18 19 20 16 H 0.000000 17 H 2.490195 0.000000 18 C 2.193997 3.500518 0.000000 19 H 2.494700 4.176059 1.108622 0.000000 20 H 2.526671 4.089670 1.112073 1.764446 0.000000 21 C 3.543004 4.005145 1.543454 2.180690 2.173808 22 H 4.204666 4.800508 2.180693 2.284726 2.877143 23 H 4.209325 4.719475 2.173804 2.876994 2.260337 21 22 23 21 C 0.000000 22 H 1.108624 0.000000 23 H 1.112072 1.764446 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): 1.8148653 0.9471395 0.8939118 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6542973963 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000335 0.000000 0.000209 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.505547979864E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=5.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.81D-06 Max=2.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.03D-08 Max=8.37D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.69D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000540931 -0.000000140 0.000395306 2 6 0.003163446 0.000002280 -0.002165522 3 6 0.003163522 -0.000002321 -0.002165666 4 1 0.000069110 -0.000000047 0.000231597 5 1 0.000310483 0.000001005 -0.000224493 6 1 0.000310489 -0.000001004 -0.000224512 7 1 -0.000147120 0.000000022 -0.000033784 8 8 0.002458896 -0.000014712 -0.001271637 9 8 0.002458640 0.000014526 -0.001271204 10 6 -0.001285082 -0.000015678 0.000578262 11 6 -0.002822788 -0.000065816 0.001754892 12 6 -0.002823714 0.000065947 0.001755607 13 6 -0.001285601 0.000015771 0.000578533 14 1 -0.000091571 0.000001174 0.000037163 15 1 -0.000379913 0.000006781 0.000251136 16 1 -0.000380060 -0.000006773 0.000251249 17 1 -0.000091647 -0.000001160 0.000037204 18 6 -0.001495637 0.000005759 0.000727317 19 1 0.000034977 -0.000017050 0.000119829 20 1 -0.000123770 0.000004998 -0.000104089 21 6 -0.001494987 -0.000005635 0.000727084 22 1 0.000035053 0.000017033 0.000119849 23 1 -0.000123657 -0.000004959 -0.000104123 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163522 RMS 0.001061017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003795564 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.67231 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.407564 -0.000140 0.350116 2 6 0 0.894568 -0.672590 -1.230141 3 6 0 0.894640 0.672873 -1.229970 4 1 0 3.476568 -0.000166 0.101156 5 1 0 0.389876 -1.450564 -1.758320 6 1 0 0.390034 1.451035 -1.757955 7 1 0 2.152162 -0.000264 1.417125 8 8 0 1.793386 1.167054 -0.270813 9 8 0 1.793259 -1.167110 -0.271110 10 6 0 -0.680988 -0.731419 1.458676 11 6 0 -1.339737 -1.420575 0.514311 12 6 0 -1.339181 1.420486 0.515054 13 6 0 -0.680681 0.730580 1.459045 14 1 0 -0.095714 -1.227646 2.229655 15 1 0 -1.307192 -2.507843 0.470686 16 1 0 -1.306171 2.507761 0.471964 17 1 0 -0.095172 1.226175 2.230251 18 6 0 -2.189946 0.772098 -0.537394 19 1 0 -1.883358 1.142424 -1.536495 20 1 0 -3.233315 1.131129 -0.400023 21 6 0 -2.190143 -0.771306 -0.537884 22 1 0 -1.883444 -1.141080 -1.537157 23 1 0 -3.233631 -1.130154 -0.400957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288790 0.000000 3 C 2.288791 1.345463 0.000000 4 H 1.097611 2.981817 2.981817 0.000000 5 H 3.258880 1.067207 2.245646 3.884452 0.000000 6 H 3.258880 2.245645 1.067206 3.884452 2.901599 7 H 1.097150 3.006923 3.006924 1.867036 3.910559 8 O 1.457776 2.261078 1.404258 2.081794 3.321813 9 O 1.457776 1.404257 2.261077 2.081794 2.064370 10 C 3.361968 3.116982 3.418108 4.434282 3.465975 11 C 4.010843 2.931674 3.523845 5.038358 2.856101 12 C 4.010422 3.523678 2.931551 5.037956 4.049790 13 C 3.361686 3.417897 3.117013 4.434024 4.031739 14 H 3.362416 3.641282 4.069617 4.335714 4.023610 15 H 4.483584 3.332973 4.225784 5.413811 2.994385 16 H 4.482884 4.225523 3.332711 5.413112 4.849648 17 H 3.361911 4.069300 3.641291 4.335238 4.827929 18 C 4.745643 3.475809 3.162938 5.754434 3.617509 19 H 4.824601 3.332417 2.834027 5.719810 3.455487 20 H 5.801896 4.580601 4.235424 6.823015 4.651626 21 C 4.745751 3.162974 3.475705 5.754532 2.933829 22 H 4.824552 2.833918 3.332047 5.719745 2.304925 23 H 5.802080 4.235438 4.580479 6.823178 3.882641 6 7 8 9 10 6 H 0.000000 7 H 3.910562 0.000000 8 O 2.064372 2.083384 0.000000 9 O 3.321811 2.083381 2.334164 0.000000 10 C 4.031986 2.926269 3.566211 3.050227 0.000000 11 C 4.049870 3.876301 4.138683 3.239876 1.341906 12 C 2.856167 3.875789 3.239566 4.138343 2.440151 13 C 3.466206 2.925900 3.050234 3.565816 1.461999 14 H 4.828283 2.686935 3.944063 3.134599 1.087747 15 H 4.849756 4.376166 4.865004 3.458414 2.126955 16 H 2.994382 4.375339 3.457812 4.864494 3.443363 17 H 4.023901 2.686231 3.134560 3.943449 2.184189 18 C 2.933773 4.823960 4.011731 4.438171 2.919215 19 H 2.304908 5.129818 3.888574 4.522462 3.732029 20 H 3.882651 5.795295 5.028489 5.528559 3.665818 21 C 3.617277 4.824125 4.438138 4.011898 2.503077 22 H 3.454926 5.129850 4.522188 3.888663 3.254035 23 H 4.651337 5.795588 5.528562 5.028703 3.183271 11 12 13 14 15 11 C 0.000000 12 C 2.841061 0.000000 13 C 2.440153 1.341906 0.000000 14 H 2.127726 3.390969 2.184187 0.000000 15 H 1.088629 3.928709 3.443363 2.490091 0.000000 16 H 3.928708 1.088629 2.126956 4.302087 5.015604 17 H 3.390970 2.127725 1.087747 2.453821 4.302087 18 C 2.576191 1.500618 2.503073 4.005165 3.543091 19 H 3.327206 2.140631 3.254122 4.795497 4.205377 20 H 3.306485 2.123403 3.183161 4.724782 4.208349 21 C 1.500619 2.576193 2.919223 3.500593 2.193713 22 H 2.140621 3.327073 3.731887 4.170413 2.496306 23 H 2.123416 3.306627 3.665991 4.095869 2.523679 16 17 18 19 20 16 H 0.000000 17 H 2.490091 0.000000 18 C 2.193715 3.500589 0.000000 19 H 2.496237 4.170492 1.108756 0.000000 20 H 2.523759 4.095768 1.111932 1.764675 0.000000 21 C 3.543090 4.005172 1.543405 2.180299 2.174045 22 H 4.205217 4.795328 2.180303 2.283504 2.877178 23 H 4.208506 4.724983 2.174042 2.877029 2.261283 21 22 23 21 C 0.000000 22 H 1.108757 0.000000 23 H 1.111930 1.764674 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): 1.8104670 0.9391838 0.8878143 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1308709190 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000357 0.000000 0.000228 Rot= 1.000000 0.000000 0.000094 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.511995691494E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.94D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.77D-08 Max=8.10D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000502305 -0.000000127 0.000346641 2 6 0.002831717 0.000001675 -0.001895698 3 6 0.002831778 -0.000001730 -0.001895820 4 1 0.000058322 -0.000000042 0.000216888 5 1 0.000279845 0.000001234 -0.000198748 6 1 0.000279850 -0.000001235 -0.000198763 7 1 -0.000137940 0.000000020 -0.000039974 8 8 0.002327466 -0.000013564 -0.001212545 9 8 0.002327265 0.000013398 -0.001212197 10 6 -0.001278288 -0.000010648 0.000588360 11 6 -0.002454473 -0.000043779 0.001493781 12 6 -0.002455304 0.000043899 0.001494401 13 6 -0.001278733 0.000010760 0.000588596 14 1 -0.000096953 0.000001087 0.000042378 15 1 -0.000317362 0.000007000 0.000206708 16 1 -0.000317493 -0.000006995 0.000206804 17 1 -0.000097016 -0.000001073 0.000042412 18 6 -0.001398677 0.000004613 0.000682009 19 1 0.000010486 -0.000013706 0.000105187 20 1 -0.000114691 0.000004236 -0.000073671 21 6 -0.001398076 -0.000004510 0.000681762 22 1 0.000010563 0.000013704 0.000105200 23 1 -0.000114589 -0.000004215 -0.000073712 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831778 RMS 0.000958347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003775527 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.93015 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.410023 -0.000141 0.351747 2 6 0 0.908128 -0.672577 -1.239182 3 6 0 0.908200 0.672861 -1.239012 4 1 0 3.481410 -0.000168 0.113456 5 1 0 0.405667 -1.450501 -1.769524 6 1 0 0.405826 1.450971 -1.769160 7 1 0 2.143848 -0.000263 1.416197 8 8 0 1.801956 1.167049 -0.275303 9 8 0 1.801829 -1.167105 -0.275599 10 6 0 -0.687385 -0.731430 1.461708 11 6 0 -1.351348 -1.420739 0.521278 12 6 0 -1.350796 1.420650 0.522024 13 6 0 -0.687080 0.730590 1.462078 14 1 0 -0.101646 -1.227594 2.232380 15 1 0 -1.324664 -2.508340 0.481896 16 1 0 -1.323650 2.508260 0.483180 17 1 0 -0.101107 1.226124 2.232977 18 6 0 -2.196763 0.772077 -0.534030 19 1 0 -1.883095 1.141874 -1.531260 20 1 0 -3.240732 1.131560 -0.403597 21 6 0 -2.196957 -0.771284 -0.534522 22 1 0 -1.883176 -1.140529 -1.531922 23 1 0 -3.241043 -1.130585 -0.404533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288867 0.000000 3 C 2.288868 1.345438 0.000000 4 H 1.097567 2.983881 2.983882 0.000000 5 H 3.258953 1.067190 2.245584 3.887065 0.000000 6 H 3.258954 2.245583 1.067190 3.887065 2.901472 7 H 1.097225 3.005003 3.005005 1.867138 3.908104 8 O 1.457830 2.261021 1.404192 2.081849 3.321729 9 O 1.457830 1.404191 2.261020 2.081850 2.064314 10 C 3.370568 3.137504 3.436831 4.442001 3.486070 11 C 4.024270 2.960439 3.547864 5.053701 2.887172 12 C 4.023854 3.547701 2.960321 5.053303 4.071838 13 C 3.370290 3.436623 3.137537 4.441746 4.049014 14 H 3.369258 3.657790 4.084370 4.339896 4.040085 15 H 4.500654 3.364148 4.250558 5.433693 3.030175 16 H 4.499962 4.250305 3.363895 5.433002 4.872063 17 H 3.368757 4.084056 3.657801 4.339423 4.841607 18 C 4.754303 3.496371 3.185536 5.766910 3.638535 19 H 4.825016 3.341926 2.845472 5.726017 3.466354 20 H 5.812256 4.600669 4.256989 6.836326 4.672154 21 C 4.754408 3.185568 3.496264 5.767005 2.959767 22 H 4.824961 2.845357 3.341551 5.725948 2.321927 23 H 5.812435 4.256997 4.600542 6.836485 3.906922 6 7 8 9 10 6 H 0.000000 7 H 3.908107 0.000000 8 O 2.064316 2.083430 0.000000 9 O 3.321727 2.083427 2.334154 0.000000 10 C 4.049258 2.924475 3.580258 3.066632 0.000000 11 C 4.071914 3.877502 4.156262 3.262188 1.341791 12 C 2.887242 3.876993 3.261885 4.155926 2.440198 13 C 3.486301 2.924108 3.066642 3.579866 1.462020 14 H 4.841959 2.686026 3.955564 3.149100 1.087752 15 H 4.872165 4.381089 4.884423 3.485351 2.126868 16 H 3.030179 4.380268 3.484761 4.883920 3.443536 17 H 4.040377 2.685327 3.149065 3.954954 2.184169 18 C 2.959714 4.820871 4.026499 4.451511 2.919199 19 H 2.321917 5.119399 3.893284 4.526227 3.727847 20 H 3.906938 5.795375 5.044444 5.543254 3.670106 21 C 3.638300 4.821033 4.451476 4.026662 2.503064 22 H 3.465788 5.119427 4.525948 3.893369 3.249477 23 H 4.671861 5.795665 5.543253 5.044652 3.188001 11 12 13 14 15 11 C 0.000000 12 C 2.841388 0.000000 13 C 2.440199 1.341791 0.000000 14 H 2.127658 3.391002 2.184167 0.000000 15 H 1.088641 3.929282 3.443536 2.490035 0.000000 16 H 3.929281 1.088642 2.126869 4.302278 5.016600 17 H 3.391002 2.127657 1.087751 2.453718 4.302278 18 C 2.576206 1.500519 2.503061 4.005150 3.543134 19 H 3.326056 2.139400 3.249566 4.790921 4.205794 20 H 3.307475 2.124195 3.187893 4.729466 4.207647 21 C 1.500519 2.576209 2.919206 3.500613 2.193482 22 H 2.139389 3.325922 3.727703 4.165501 2.497660 23 H 2.124208 3.307618 3.670277 4.101041 2.521205 16 17 18 19 20 16 H 0.000000 17 H 2.490035 0.000000 18 C 2.193485 3.500609 0.000000 19 H 2.497590 4.165580 1.108875 0.000000 20 H 2.521285 4.100940 1.111806 1.764910 0.000000 21 C 3.543133 4.005156 1.543361 2.179947 2.174264 22 H 4.205635 4.790749 2.179950 2.282403 2.877232 23 H 4.207804 4.729665 2.174261 2.877082 2.262145 21 22 23 21 C 0.000000 22 H 1.108876 0.000000 23 H 1.111804 1.764909 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): 1.8062021 0.9311690 0.8816192 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6038957829 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000377 0.000000 0.000244 Rot= 1.000000 0.000000 0.000090 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.517785107702E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.67D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.53D-08 Max=7.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.63D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.79D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000470800 -0.000000113 0.000296542 2 6 0.002535863 0.000001302 -0.001662604 3 6 0.002535913 -0.000001366 -0.001662705 4 1 0.000048464 -0.000000038 0.000200113 5 1 0.000251544 0.000001377 -0.000175509 6 1 0.000251547 -0.000001380 -0.000175524 7 1 -0.000126460 0.000000018 -0.000045199 8 8 0.002186380 -0.000013255 -0.001141762 9 8 0.002186232 0.000013102 -0.001141485 10 6 -0.001254998 -0.000006690 0.000590758 11 6 -0.002133899 -0.000028840 0.001270047 12 6 -0.002134642 0.000028952 0.001270587 13 6 -0.001255378 0.000006811 0.000590960 14 1 -0.000099712 0.000001018 0.000046035 15 1 -0.000264245 0.000006155 0.000169058 16 1 -0.000264361 -0.000006151 0.000169141 17 1 -0.000099763 -0.000001004 0.000046063 18 6 -0.001302162 0.000003479 0.000635498 19 1 -0.000008424 -0.000010869 0.000091677 20 1 -0.000106423 0.000003569 -0.000049283 21 6 -0.001301597 -0.000003392 0.000635239 22 1 -0.000008347 0.000010878 0.000091683 23 1 -0.000106331 -0.000003562 -0.000049330 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535913 RMS 0.000866167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003861592 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 6.18799 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.412597 -0.000141 0.353275 2 6 0 0.921638 -0.672568 -1.248011 3 6 0 0.921710 0.672851 -1.247841 4 1 0 3.486313 -0.000171 0.125954 5 1 0 0.421438 -1.450435 -1.780542 6 1 0 0.421597 1.450905 -1.780179 7 1 0 2.135388 -0.000262 1.414989 8 8 0 1.810871 1.167045 -0.279986 9 8 0 1.810744 -1.167101 -0.280281 10 6 0 -0.694338 -0.731434 1.465053 11 6 0 -1.362577 -1.420853 0.527874 12 6 0 -1.362029 1.420765 0.528623 13 6 0 -0.694035 0.730596 1.465424 14 1 0 -0.108362 -1.227537 2.235589 15 1 0 -1.340843 -2.508700 0.492088 16 1 0 -1.339836 2.508621 0.493378 17 1 0 -0.107826 1.226067 2.236188 18 6 0 -2.203809 0.772057 -0.530559 19 1 0 -1.883943 1.141383 -1.526110 20 1 0 -3.248257 1.131948 -0.406154 21 6 0 -2.204001 -0.771265 -0.531052 22 1 0 -1.884019 -1.140037 -1.526772 23 1 0 -3.248563 -1.130972 -0.407093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288937 0.000000 3 C 2.288938 1.345419 0.000000 4 H 1.097515 2.986211 2.986211 0.000000 5 H 3.259025 1.067177 2.245526 3.889917 0.000000 6 H 3.259025 2.245525 1.067176 3.889916 2.901340 7 H 1.097306 3.002790 3.002791 1.867246 3.905386 8 O 1.457881 2.260969 1.404129 2.081894 3.321655 9 O 1.457881 1.404127 2.260969 2.081895 2.064275 10 C 3.379924 3.158410 3.455926 4.450368 3.506537 11 C 4.037430 2.988533 3.571376 5.068689 2.917596 12 C 4.037019 3.571218 2.988421 5.068295 4.093505 13 C 3.379648 3.455720 3.158445 4.450114 4.066629 14 H 3.377105 3.674827 4.099611 4.344960 4.057053 15 H 4.516686 3.393840 4.274198 5.452358 3.064377 16 H 4.516002 4.273952 3.393595 5.451674 4.893559 17 H 3.376609 4.099299 3.674841 4.344489 4.855709 18 C 4.763262 3.517115 3.208303 5.779692 3.659761 19 H 4.826534 3.352468 2.858085 5.733421 3.478080 20 H 5.822683 4.620934 4.278766 6.849764 4.693006 21 C 4.763365 3.208331 3.517005 5.779785 2.985871 22 H 4.826474 2.857962 3.352086 5.733347 2.340059 23 H 5.822858 4.278767 4.620802 6.849920 3.931580 6 7 8 9 10 6 H 0.000000 7 H 3.905389 0.000000 8 O 2.064277 2.083472 0.000000 9 O 3.321653 2.083469 2.334146 0.000000 10 C 4.066871 2.923092 3.595199 3.084060 0.000000 11 C 4.093577 3.878248 4.173802 3.284428 1.341695 12 C 2.917669 3.877743 3.284131 4.173471 2.440220 13 C 3.506768 2.922727 3.084072 3.594810 1.462030 14 H 4.856058 2.685889 3.968072 3.164841 1.087755 15 H 4.893656 4.384996 4.903112 3.511259 2.126806 16 H 3.064387 4.384182 3.510681 4.902615 3.443658 17 H 4.057345 2.685194 3.164809 3.967466 2.184138 18 C 2.985823 4.817704 4.041839 4.465380 2.919154 19 H 2.340058 5.109642 3.899377 4.531214 3.724199 20 H 3.931604 5.795006 5.060823 5.558324 3.673706 21 C 3.659524 4.817864 4.465341 4.041998 2.503018 22 H 3.477507 5.109665 4.530929 3.899454 3.245507 23 H 4.692709 5.795292 5.558319 5.061025 3.191963 11 12 13 14 15 11 C 0.000000 12 C 2.841618 0.000000 13 C 2.440221 1.341695 0.000000 14 H 2.127608 3.391005 2.184137 0.000000 15 H 1.088653 3.929692 3.443658 2.490017 0.000000 16 H 3.929691 1.088653 2.126807 4.302407 5.017321 17 H 3.391006 2.127607 1.087755 2.453605 4.302407 18 C 2.576200 1.500427 2.503015 4.005104 3.543147 19 H 3.325015 2.138311 3.245597 4.786946 4.206090 20 H 3.308321 2.124872 3.191855 4.733383 4.207064 21 C 1.500428 2.576202 2.919160 3.500598 2.193294 22 H 2.138301 3.324880 3.724052 4.161247 2.498815 23 H 2.124885 3.308464 3.673876 4.105357 2.519138 16 17 18 19 20 16 H 0.000000 17 H 2.490016 0.000000 18 C 2.193296 3.500594 0.000000 19 H 2.498744 4.161328 1.108980 0.000000 20 H 2.519217 4.105257 1.111696 1.765147 0.000000 21 C 3.543146 4.005109 1.543322 2.179633 2.174463 22 H 4.205930 4.786771 2.179636 2.281420 2.877299 23 H 4.207222 4.733582 2.174460 2.877148 2.262920 21 22 23 21 C 0.000000 22 H 1.108982 0.000000 23 H 1.111695 1.765147 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): 1.8020620 0.9231190 0.8753457 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0743627654 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000395 0.000000 0.000255 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.522989797332E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.63D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.31D-08 Max=7.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.60D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000445396 -0.000000102 0.000246269 2 6 0.002271896 0.000001058 -0.001460977 3 6 0.002271933 -0.000001131 -0.001461060 4 1 0.000039831 -0.000000033 0.000181846 5 1 0.000225683 0.000001452 -0.000154769 6 1 0.000225686 -0.000001456 -0.000154781 7 1 -0.000113319 0.000000017 -0.000049191 8 8 0.002038425 -0.000013408 -0.001062732 9 8 0.002038322 0.000013268 -0.001062514 10 6 -0.001217028 -0.000003721 0.000584835 11 6 -0.001857350 -0.000018918 0.001080685 12 6 -0.001858012 0.000019020 0.001081153 13 6 -0.001217347 0.000003847 0.000585005 14 1 -0.000100153 0.000000955 0.000048174 15 1 -0.000219890 0.000004874 0.000137798 16 1 -0.000219993 -0.000004870 0.000137870 17 1 -0.000100194 -0.000000941 0.000048195 18 6 -0.001206384 0.000002479 0.000588132 19 1 -0.000022280 -0.000008512 0.000079537 20 1 -0.000098628 0.000002999 -0.000030412 21 6 -0.001205850 -0.000002404 0.000587865 22 1 -0.000022200 0.000008530 0.000079538 23 1 -0.000098544 -0.000003004 -0.000030467 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271933 RMS 0.000782990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004064852 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.44584 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.415316 -0.000142 0.354661 2 6 0 0.935092 -0.672561 -1.256641 3 6 0 0.935165 0.672844 -1.256472 4 1 0 3.491266 -0.000173 0.138453 5 1 0 0.437154 -1.450366 -1.791358 6 1 0 0.437313 1.450836 -1.790996 7 1 0 2.126968 -0.000262 1.413491 8 8 0 1.820070 1.167040 -0.284812 9 8 0 1.819942 -1.167097 -0.285105 10 6 0 -0.701797 -0.731436 1.468692 11 6 0 -1.373445 -1.420931 0.534126 12 6 0 -1.372901 1.420843 0.534877 13 6 0 -0.701497 0.730598 1.469064 14 1 0 -0.115793 -1.227475 2.239250 15 1 0 -1.355825 -2.508958 0.501332 16 1 0 -1.354825 2.508880 0.502626 17 1 0 -0.115261 1.226006 2.239851 18 6 0 -2.211050 0.772041 -0.527004 19 1 0 -1.885791 1.140947 -1.521065 20 1 0 -3.255880 1.132293 -0.407797 21 6 0 -2.211238 -0.771247 -0.527498 22 1 0 -1.885861 -1.139600 -1.521728 23 1 0 -3.256179 -1.131318 -0.408741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288997 0.000000 3 C 2.288997 1.345405 0.000000 4 H 1.097458 2.988715 2.988716 0.000000 5 H 3.259090 1.067166 2.245471 3.892920 0.000000 6 H 3.259091 2.245470 1.067166 3.892920 2.901202 7 H 1.097391 3.000361 3.000362 1.867359 3.902478 8 O 1.457929 2.260923 1.404069 2.081931 3.321589 9 O 1.457929 1.404068 2.260922 2.081931 2.064253 10 C 3.390022 3.179672 3.475365 4.459379 3.527321 11 C 4.050378 3.015998 3.594414 5.083357 2.947373 12 C 4.049971 3.594261 3.015891 5.082968 4.114792 13 C 3.389749 3.475161 3.179708 4.459127 4.084542 14 H 3.385932 3.692363 4.115313 4.350919 4.074461 15 H 4.531796 3.422151 4.296786 5.469915 3.097066 16 H 4.531120 4.296546 3.421915 5.469238 4.914181 17 H 3.385440 4.115004 3.692378 4.350451 4.870193 18 C 4.772511 3.538002 3.231197 5.792716 3.681124 19 H 4.829074 3.363944 2.871746 5.741855 3.490565 20 H 5.833199 4.641366 4.300720 6.863297 4.714113 21 C 4.772611 3.231220 3.537888 5.792806 3.012064 22 H 4.829008 2.871615 3.363554 5.741776 2.359168 23 H 5.833370 4.300715 4.641229 6.863449 3.956530 6 7 8 9 10 6 H 0.000000 7 H 3.902481 0.000000 8 O 2.064254 2.083510 0.000000 9 O 3.321587 2.083507 2.334137 0.000000 10 C 4.084782 2.922256 3.610928 3.102382 0.000000 11 C 4.114861 3.878721 4.191275 3.306553 1.341614 12 C 2.947449 3.878220 3.306262 4.190949 2.440224 13 C 3.527552 2.921893 3.102396 3.610542 1.462033 14 H 4.870540 2.686617 3.981477 3.181680 1.087758 15 H 4.914273 4.388102 4.921106 3.536180 2.126763 16 H 3.097082 4.387294 3.535611 4.920617 3.443744 17 H 4.074753 2.685925 3.181651 3.980874 2.184099 18 C 3.012021 4.814601 4.057661 4.479695 2.919090 19 H 2.359175 5.100610 3.906714 4.537304 3.721062 20 H 3.956562 5.794379 5.077558 5.573707 3.676687 21 C 3.680884 4.814758 4.479654 4.057815 2.502952 22 H 3.489986 5.100628 4.537011 3.906785 3.242100 23 H 4.713813 5.794661 5.573698 5.077753 3.195235 11 12 13 14 15 11 C 0.000000 12 C 2.841774 0.000000 13 C 2.440225 1.341614 0.000000 14 H 2.127572 3.390988 2.184098 0.000000 15 H 1.088664 3.929982 3.443744 2.490028 0.000000 16 H 3.929981 1.088664 2.126764 4.302488 5.017838 17 H 3.390988 2.127571 1.087757 2.453481 4.302488 18 C 2.576180 1.500343 2.502949 4.005038 3.543140 19 H 3.324083 2.137357 3.242193 4.783544 4.206277 20 H 3.309037 2.125442 3.195127 4.736613 4.206594 21 C 1.500344 2.576181 2.919095 3.500561 2.193140 22 H 2.137347 3.323946 3.720913 4.157622 2.499770 23 H 2.125456 3.309181 3.676858 4.108909 2.517434 16 17 18 19 20 16 H 0.000000 17 H 2.490027 0.000000 18 C 2.193142 3.500558 0.000000 19 H 2.499698 4.157704 1.109073 0.000000 20 H 2.517513 4.108809 1.111602 1.765384 0.000000 21 C 3.543139 4.005042 1.543288 2.179353 2.174642 22 H 4.206116 4.783366 2.179356 2.280547 2.877375 23 H 4.206754 4.736812 2.174639 2.877224 2.263611 21 22 23 21 C 0.000000 22 H 1.109075 0.000000 23 H 1.111600 1.765384 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): 1.7980398 0.9150558 0.8690116 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5432205757 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000409 0.000000 0.000263 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.527672631860E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.58D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.12D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.57D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000424885 -0.000000091 0.000197184 2 6 0.002036079 0.000000883 -0.001286140 3 6 0.002036106 -0.000000959 -0.001286206 4 1 0.000032592 -0.000000028 0.000162707 5 1 0.000202245 0.000001472 -0.000136396 6 1 0.000202246 -0.000001477 -0.000136405 7 1 -0.000099188 0.000000015 -0.000051785 8 8 0.001886483 -0.000013715 -0.000978722 9 8 0.001886419 0.000013584 -0.000978552 10 6 -0.001166654 -0.000001625 0.000570741 11 6 -0.001620427 -0.000012445 0.000922093 12 6 -0.001621015 0.000012544 0.000922499 13 6 -0.001166919 0.000001750 0.000570881 14 1 -0.000098614 0.000000895 0.000048910 15 1 -0.000183407 0.000003574 0.000112337 16 1 -0.000183495 -0.000003571 0.000112398 17 1 -0.000098645 -0.000000881 0.000048927 18 6 -0.001111866 0.000001675 0.000540465 19 1 -0.000031716 -0.000006604 0.000068871 20 1 -0.000091098 0.000002501 -0.000016404 21 6 -0.001111355 -0.000001611 0.000540189 22 1 -0.000031635 0.000006630 0.000068869 23 1 -0.000091019 -0.000002515 -0.000016462 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036106 RMS 0.000707535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004354047 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.70370 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.418209 -0.000143 0.355866 2 6 0 0.948489 -0.672556 -1.265091 3 6 0 0.948562 0.672839 -1.264922 4 1 0 3.496268 -0.000175 0.150763 5 1 0 0.452798 -1.450296 -1.801971 6 1 0 0.452957 1.450765 -1.801609 7 1 0 2.118771 -0.000261 1.411704 8 8 0 1.829490 1.167033 -0.289733 9 8 0 1.829362 -1.167091 -0.290026 10 6 0 -0.709708 -0.731434 1.472598 11 6 0 -1.383993 -1.420983 0.540070 12 6 0 -1.383453 1.420896 0.540824 13 6 0 -0.709410 0.730597 1.472971 14 1 0 -0.123861 -1.227408 2.243320 15 1 0 -1.369743 -2.509142 0.509729 16 1 0 -1.368750 2.509064 0.511029 17 1 0 -0.123330 1.225940 2.243922 18 6 0 -2.218450 0.772026 -0.523389 19 1 0 -1.888505 1.140563 -1.516134 20 1 0 -3.263584 1.132598 -0.408658 21 6 0 -2.218634 -0.771232 -0.523885 22 1 0 -1.888567 -1.139213 -1.516798 23 1 0 -3.263878 -1.131624 -0.409607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289043 0.000000 3 C 2.289043 1.345395 0.000000 4 H 1.097396 2.991306 2.991307 0.000000 5 H 3.259148 1.067159 2.245419 3.895989 0.000000 6 H 3.259148 2.245418 1.067159 3.895988 2.901062 7 H 1.097477 2.997795 2.997796 1.867476 3.899458 8 O 1.457974 2.260880 1.404015 2.081961 3.321530 9 O 1.457973 1.404014 2.260879 2.081961 2.064246 10 C 3.400844 3.201254 3.495119 4.469029 3.548377 11 C 4.063183 3.042897 3.617029 5.097764 2.976544 12 C 4.062781 3.616881 3.042795 5.097378 4.135728 13 C 3.400574 3.494918 3.201291 4.468779 4.102714 14 H 3.395700 3.710356 4.131439 4.357777 4.092260 15 H 4.546134 3.449237 4.318440 5.486514 3.128381 16 H 4.545465 4.318207 3.449009 5.485843 4.934018 17 H 3.395210 4.131132 3.710372 4.357311 4.885019 18 C 4.782043 3.558995 3.254178 5.805925 3.702574 19 H 4.832533 3.376235 2.886317 5.751140 3.503706 20 H 5.843832 4.661933 4.322817 6.876898 4.735415 21 C 4.782139 3.254196 3.558877 5.806012 3.038286 22 H 4.832460 2.886177 3.375837 5.751053 2.379094 23 H 5.843998 4.322804 4.661792 6.877046 3.981697 6 7 8 9 10 6 H 0.000000 7 H 3.899461 0.000000 8 O 2.064248 2.083542 0.000000 9 O 3.321528 2.083539 2.334125 0.000000 10 C 4.102952 2.922092 3.627329 3.121461 0.000000 11 C 4.135793 3.879118 4.208666 3.328539 1.341546 12 C 2.976623 3.878620 3.328254 4.208345 2.440216 13 C 3.548607 2.921731 3.121476 3.626946 1.462031 14 H 4.885364 2.688284 3.995658 3.199462 1.087759 15 H 4.934104 4.390647 4.938471 3.560194 2.126736 16 H 3.128403 4.389845 3.559636 4.937988 3.443803 17 H 4.092551 2.687596 3.199435 3.995059 2.184054 18 C 3.038248 4.811704 4.073873 4.494376 2.919016 19 H 2.379110 5.092345 3.915131 4.544353 3.718394 20 H 3.981736 5.793690 5.094579 5.589342 3.679133 21 C 3.702331 4.811859 4.494331 4.074024 2.502875 22 H 3.503119 5.092357 4.544052 3.915194 3.239209 23 H 4.735110 5.793969 5.589329 5.094767 3.197910 11 12 13 14 15 11 C 0.000000 12 C 2.841879 0.000000 13 C 2.440217 1.341546 0.000000 14 H 2.127549 3.390955 2.184053 0.000000 15 H 1.088675 3.930184 3.443803 2.490060 0.000000 16 H 3.930184 1.088675 2.126737 4.302535 5.018206 17 H 3.390956 2.127547 1.087759 2.453348 4.302534 18 C 2.576150 1.500267 2.502872 4.004961 3.543119 19 H 3.323255 2.136525 3.239304 4.780664 4.206374 20 H 3.309641 2.125918 3.197802 4.739248 4.206225 21 C 1.500267 2.576152 2.919021 3.500513 2.193012 22 H 2.136515 3.323117 3.718241 4.154570 2.500539 23 H 2.125931 3.309785 3.679304 4.111801 2.516044 16 17 18 19 20 16 H 0.000000 17 H 2.490059 0.000000 18 C 2.193014 3.500510 0.000000 19 H 2.500466 4.154654 1.109156 0.000000 20 H 2.516124 4.111701 1.111522 1.765619 0.000000 21 C 3.543119 4.004965 1.543258 2.179106 2.174802 22 H 4.206211 4.780483 2.179109 2.279776 2.877458 23 H 4.206387 4.739448 2.174799 2.877306 2.264222 21 22 23 21 C 0.000000 22 H 1.109157 0.000000 23 H 1.111520 1.765618 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): 1.7941294 0.9069977 0.8626329 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0112992209 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000419 0.000000 0.000267 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.531886998966E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.54D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.61D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.94D-08 Max=7.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.55D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000407950 -0.000000078 0.000150580 2 6 0.001824950 0.000000748 -0.001134029 3 6 0.001824964 -0.000000829 -0.001134080 4 1 0.000026803 -0.000000025 0.000143343 5 1 0.000181126 0.000001458 -0.000120203 6 1 0.000181125 -0.000001463 -0.000120211 7 1 -0.000084719 0.000000013 -0.000052935 8 8 0.001733420 -0.000013920 -0.000892632 9 8 0.001733387 0.000013795 -0.000892505 10 6 -0.001106411 -0.000000264 0.000549292 11 6 -0.001418305 -0.000008273 0.000790264 12 6 -0.001418820 0.000008365 0.000790613 13 6 -0.001106628 0.000000387 0.000549403 14 1 -0.000095452 0.000000835 0.000048424 15 1 -0.000153761 0.000002476 0.000091945 16 1 -0.000153838 -0.000002472 0.000091996 17 1 -0.000095474 -0.000000823 0.000048435 18 6 -0.001019297 0.000001094 0.000493168 19 1 -0.000037451 -0.000005098 0.000059662 20 1 -0.000083737 0.000002068 -0.000006504 21 6 -0.001018802 -0.000001037 0.000492885 22 1 -0.000037366 0.000005131 0.000059658 23 1 -0.000083663 -0.000002089 -0.000006569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824964 RMS 0.000638750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004676197 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 6.96157 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.421305 -0.000143 0.356860 2 6 0 0.961835 -0.672553 -1.273379 3 6 0 0.961908 0.672835 -1.273211 4 1 0 3.501325 -0.000178 0.162710 5 1 0 0.468367 -1.450226 -1.812391 6 1 0 0.468525 1.450694 -1.812031 7 1 0 2.110966 -0.000260 1.409635 8 8 0 1.839075 1.167024 -0.294705 9 8 0 1.838947 -1.167083 -0.294998 10 6 0 -0.718012 -0.731430 1.476739 11 6 0 -1.394270 -1.421016 0.545752 12 6 0 -1.393734 1.420930 0.546509 13 6 0 -0.717715 0.730594 1.477114 14 1 0 -0.132480 -1.227337 2.247746 15 1 0 -1.382761 -2.509272 0.517404 16 1 0 -1.381774 2.509196 0.518708 17 1 0 -0.131951 1.225870 2.248348 18 6 0 -2.225972 0.772013 -0.519736 19 1 0 -1.891937 1.140224 -1.511316 20 1 0 -3.271355 1.132867 -0.408877 21 6 0 -2.226153 -0.771219 -0.520234 22 1 0 -1.891991 -1.138870 -1.511981 23 1 0 -3.271643 -1.131896 -0.409833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289075 0.000000 3 C 2.289076 1.345388 0.000000 4 H 1.097332 2.993902 2.993903 0.000000 5 H 3.259196 1.067155 2.245370 3.899039 0.000000 6 H 3.259197 2.245369 1.067154 3.899039 2.900920 7 H 1.097564 2.995171 2.995172 1.867597 3.896407 8 O 1.458015 2.260840 1.403965 2.081985 3.321477 9 O 1.458015 1.403964 2.260839 2.081986 2.064254 10 C 3.412364 3.223121 3.515155 4.479309 3.569670 11 C 4.075926 3.069310 3.639287 5.111981 3.005181 12 C 4.075529 3.639144 3.069214 5.111599 4.156364 13 C 3.412095 3.514957 3.223159 4.479060 4.121117 14 H 3.406357 3.728757 4.147948 4.365527 4.110402 15 H 4.559871 3.475280 4.339306 5.502333 3.158513 16 H 4.559209 4.339079 3.475060 5.501668 4.953187 17 H 3.405871 4.147643 3.728774 4.365063 4.900151 18 C 4.791851 3.580065 3.277216 5.819274 3.724079 19 H 4.836794 3.389217 2.901651 5.761090 3.517401 20 H 5.854609 4.682607 4.345022 6.890551 4.756862 21 C 4.791943 3.277229 3.579944 5.819358 3.064499 22 H 4.836713 2.901501 3.388809 5.760996 2.399683 23 H 5.854771 4.345002 4.682460 6.890696 4.007016 6 7 8 9 10 6 H 0.000000 7 H 3.896410 0.000000 8 O 2.064256 2.083568 0.000000 9 O 3.321476 2.083565 2.334107 0.000000 10 C 4.121353 2.922710 3.644289 3.141160 0.000000 11 C 4.156425 3.879629 4.225972 3.350378 1.341488 12 C 3.005262 3.879135 3.350099 4.225656 2.440201 13 C 3.569899 2.922352 3.141177 3.643910 1.462024 14 H 4.900494 2.690947 4.010493 3.218027 1.087760 15 H 4.953268 4.392875 4.955291 3.583417 2.126720 16 H 3.158540 4.392079 3.582867 4.954815 3.443844 17 H 4.110693 2.690263 3.218001 4.009897 2.184004 18 C 3.064466 4.809149 4.090389 4.509343 2.918938 19 H 2.399709 5.084869 3.924451 4.552207 3.716136 20 H 4.007064 5.793130 5.111820 5.605170 3.681129 21 C 3.723832 4.809301 4.509294 4.090535 2.502794 22 H 3.516804 5.084874 4.551897 3.924506 3.236771 23 H 4.756552 5.793406 5.605152 5.112001 3.200087 11 12 13 14 15 11 C 0.000000 12 C 2.841946 0.000000 13 C 2.440202 1.341488 0.000000 14 H 2.127535 3.390912 2.184002 0.000000 15 H 1.088686 3.930325 3.443844 2.490109 0.000000 16 H 3.930325 1.088686 2.126721 4.302555 5.018468 17 H 3.390913 2.127534 1.087759 2.453207 4.302555 18 C 2.576116 1.500198 2.502791 4.004880 3.543091 19 H 3.322522 2.135801 3.236867 4.778240 4.206398 20 H 3.310149 2.126313 3.199979 4.741386 4.205943 21 C 1.500198 2.576117 2.918943 3.500461 2.192905 22 H 2.135790 3.322381 3.715980 4.152017 2.501144 23 H 2.126327 3.310295 3.681302 4.114144 2.514917 16 17 18 19 20 16 H 0.000000 17 H 2.490108 0.000000 18 C 2.192907 3.500457 0.000000 19 H 2.501069 4.152103 1.109229 0.000000 20 H 2.514997 4.114044 1.111454 1.765848 0.000000 21 C 3.543091 4.004884 1.543231 2.178888 2.174946 22 H 4.206234 4.778055 2.178891 2.279094 2.877546 23 H 4.206107 4.741588 2.174942 2.877391 2.264763 21 22 23 21 C 0.000000 22 H 1.109231 0.000000 23 H 1.111452 1.765848 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): 1.7903255 0.8989598 0.8562229 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4792727935 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000426 0.000000 0.000267 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535678356021E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.63D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.55D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.78D-08 Max=7.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393243 -0.000000072 0.000107635 2 6 0.001635433 0.000000624 -0.001001133 3 6 0.001635435 -0.000000708 -0.001001171 4 1 0.000022386 -0.000000020 0.000124345 5 1 0.000162153 0.000001423 -0.000105955 6 1 0.000162150 -0.000001428 -0.000105961 7 1 -0.000070499 0.000000011 -0.000052713 8 8 0.001581895 -0.000013876 -0.000807003 9 8 0.001581891 0.000013761 -0.000806910 10 6 -0.001038909 0.000000540 0.000521770 11 6 -0.001245988 -0.000005598 0.000681060 12 6 -0.001246437 0.000005687 0.000681359 13 6 -0.001039079 -0.000000421 0.000521854 14 1 -0.000091029 0.000000776 0.000046937 15 1 -0.000129867 0.000001651 0.000075818 16 1 -0.000129931 -0.000001647 0.000075860 17 1 -0.000091044 -0.000000764 0.000046943 18 6 -0.000929459 0.000000710 0.000446945 19 1 -0.000040223 -0.000003936 0.000051798 20 1 -0.000076542 0.000001694 0.000000072 21 6 -0.000928974 -0.000000660 0.000446656 22 1 -0.000040134 0.000003974 0.000051792 23 1 -0.000076472 -0.000001720 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635435 RMS 0.000575804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004981182 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.21944 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.424632 -0.000144 0.357616 2 6 0 0.975137 -0.672552 -1.281525 3 6 0 0.975210 0.672832 -1.281357 4 1 0 3.506452 -0.000180 0.174145 5 1 0 0.483867 -1.450155 -1.822638 6 1 0 0.484026 1.450623 -1.822278 7 1 0 2.103701 -0.000259 1.407300 8 8 0 1.848774 1.167012 -0.299693 9 8 0 1.848646 -1.167071 -0.299985 10 6 0 -0.726652 -0.731425 1.481084 11 6 0 -1.404331 -1.421037 0.551221 12 6 0 -1.403799 1.420951 0.551979 13 6 0 -0.726356 0.730590 1.481458 14 1 0 -0.141568 -1.227263 2.252475 15 1 0 -1.395048 -2.509366 0.524487 16 1 0 -1.394067 2.509290 0.525794 17 1 0 -0.141041 1.225797 2.253078 18 6 0 -2.233588 0.772001 -0.516066 19 1 0 -1.895941 1.139924 -1.506604 20 1 0 -3.279176 1.133105 -0.408597 21 6 0 -2.233764 -0.771207 -0.516567 22 1 0 -1.895986 -1.138567 -1.507270 23 1 0 -3.279458 -1.132137 -0.409560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289094 0.000000 3 C 2.289095 1.345384 0.000000 4 H 1.097267 2.996433 2.996434 0.000000 5 H 3.259235 1.067153 2.245324 3.901998 0.000000 6 H 3.259235 2.245323 1.067153 3.901998 2.900778 7 H 1.097648 2.992560 2.992561 1.867720 3.893399 8 O 1.458054 2.260803 1.403920 2.082007 3.321430 9 O 1.458053 1.403919 2.260802 2.082008 2.064275 10 C 3.424550 3.245237 3.535442 4.490209 3.591171 11 C 4.088689 3.095328 3.661263 5.126091 3.033372 12 C 4.088297 3.661124 3.095236 5.125713 4.176762 13 C 3.424284 3.535246 3.245275 4.489962 4.139727 14 H 3.417849 3.747518 4.164795 4.374156 4.128849 15 H 4.573182 3.500477 4.359539 5.517559 3.187671 16 H 4.572527 4.359317 3.500264 5.516899 4.971818 17 H 3.417365 4.164493 3.747534 4.373692 4.915556 18 C 4.801931 3.601191 3.300286 5.832727 3.745620 19 H 4.841738 3.402767 2.917606 5.771534 3.531554 20 H 5.865558 4.703359 4.367306 6.904250 4.778414 21 C 4.802019 3.300294 3.601065 5.832808 3.090682 22 H 4.841647 2.917444 3.402348 5.771431 2.420794 23 H 5.865715 4.367279 4.703206 6.904391 4.032436 6 7 8 9 10 6 H 0.000000 7 H 3.893402 0.000000 8 O 2.064276 2.083587 0.000000 9 O 3.321428 2.083585 2.334084 0.000000 10 C 4.139960 2.924201 3.661700 3.161353 0.000000 11 C 4.176819 3.880435 4.243200 3.372078 1.341439 12 C 3.033456 3.879944 3.371803 4.242888 2.440182 13 C 3.591399 2.923844 3.161370 3.661324 1.462015 14 H 4.915897 2.694641 4.025863 3.237225 1.087760 15 H 4.971894 4.395022 4.971660 3.605975 2.126712 16 H 3.187703 4.394232 3.605434 4.971190 3.443872 17 H 4.129137 2.693960 3.237199 4.025270 2.183949 18 C 3.090654 4.807057 4.107131 4.524525 2.918861 19 H 2.420832 5.078188 3.934496 4.560712 3.714224 20 H 4.032493 5.792872 5.129219 5.621136 3.682763 21 C 3.745369 4.807206 4.524471 4.107272 2.502714 22 H 3.530947 5.078184 4.560390 3.934541 3.234712 23 H 4.778099 5.793145 5.621114 5.129393 3.201862 11 12 13 14 15 11 C 0.000000 12 C 2.841988 0.000000 13 C 2.440182 1.341439 0.000000 14 H 2.127530 3.390862 2.183948 0.000000 15 H 1.088697 3.930423 3.443872 2.490169 0.000000 16 H 3.930423 1.088697 2.126712 4.302558 5.018656 17 H 3.390863 2.127529 1.087760 2.453060 4.302558 18 C 2.576079 1.500136 2.502712 4.004799 3.543059 19 H 3.321873 2.135168 3.234810 4.776198 4.206369 20 H 3.310579 2.126642 3.201752 4.743124 4.205732 21 C 1.500136 2.576080 2.918866 3.500409 2.192814 22 H 2.135157 3.321730 3.714065 4.149883 2.501612 23 H 2.126655 3.310728 3.682938 4.116046 2.514001 16 17 18 19 20 16 H 0.000000 17 H 2.490168 0.000000 18 C 2.192816 3.500406 0.000000 19 H 2.501536 4.149970 1.109296 0.000000 20 H 2.514082 4.115945 1.111396 1.766070 0.000000 21 C 3.543059 4.004803 1.543208 2.178696 2.175074 22 H 4.206202 4.776009 2.178699 2.278491 2.877636 23 H 4.205898 4.743328 2.175070 2.877479 2.265242 21 22 23 21 C 0.000000 22 H 1.109297 0.000000 23 H 1.111394 1.766070 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): 1.7866233 0.8909533 0.8497922 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9476651062 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000428 0.000000 0.000264 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539085839369E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.50D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.63D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000379512 -0.000000062 0.000069276 2 6 0.001464810 0.000000507 -0.000884490 3 6 0.001464803 -0.000000591 -0.000884516 4 1 0.000019167 -0.000000017 0.000106241 5 1 0.000145122 0.000001374 -0.000093408 6 1 0.000145117 -0.000001380 -0.000093411 7 1 -0.000057027 0.000000009 -0.000051285 8 8 0.001434282 -0.000013521 -0.000723888 9 8 0.001434304 0.000013410 -0.000723823 10 6 -0.000966669 0.000000943 0.000489709 11 6 -0.001098613 -0.000003878 0.000590460 12 6 -0.001098995 0.000003962 0.000590710 13 6 -0.000966796 -0.000000830 0.000489766 14 1 -0.000085696 0.000000716 0.000044686 15 1 -0.000110656 0.000001084 0.000063155 16 1 -0.000110708 -0.000001079 0.000063188 17 1 -0.000085702 -0.000000705 0.000044686 18 6 -0.000843147 0.000000488 0.000402463 19 1 -0.000040746 -0.000003056 0.000045114 20 1 -0.000069557 0.000001376 0.000004087 21 6 -0.000842665 -0.000000441 0.000402164 22 1 -0.000040653 0.000003098 0.000045108 23 1 -0.000069487 -0.000001407 0.000004009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464810 RMS 0.000518062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005234914 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.47732 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.428212 -0.000144 0.358119 2 6 0 0.988406 -0.672551 -1.289548 3 6 0 0.988479 0.672831 -1.289380 4 1 0 3.511664 -0.000181 0.184947 5 1 0 0.499314 -1.450085 -1.832732 6 1 0 0.499472 1.450552 -1.832372 7 1 0 2.097096 -0.000259 1.404720 8 8 0 1.858542 1.166997 -0.304664 9 8 0 1.858414 -1.167058 -0.304956 10 6 0 -0.735576 -0.731419 1.485598 11 6 0 -1.414231 -1.421049 0.556520 12 6 0 -1.413702 1.420964 0.557281 13 6 0 -0.735281 0.730585 1.485973 14 1 0 -0.151049 -1.227186 2.257455 15 1 0 -1.406767 -2.509434 0.531102 16 1 0 -1.405791 2.509359 0.532413 17 1 0 -0.150521 1.225722 2.258058 18 6 0 -2.241269 0.771991 -0.512395 19 1 0 -1.900383 1.139659 -1.501985 20 1 0 -3.287034 1.133317 -0.407948 21 6 0 -2.241440 -0.771196 -0.512899 22 1 0 -1.900416 -1.138297 -1.502653 23 1 0 -3.287308 -1.132353 -0.408921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289100 0.000000 3 C 2.289101 1.345382 0.000000 4 H 1.097204 2.998842 2.998842 0.000000 5 H 3.259264 1.067154 2.245281 3.904805 0.000000 6 H 3.259265 2.245280 1.067154 3.904805 2.900637 7 H 1.097730 2.990025 2.990026 1.867846 3.890501 8 O 1.458090 2.260768 1.403879 2.082028 3.321387 9 O 1.458089 1.403878 2.260768 2.082028 2.064306 10 C 3.437372 3.267570 3.555951 4.501716 3.612859 11 C 4.101549 3.121039 3.683028 5.140172 3.061213 12 C 4.101160 3.682894 3.120950 5.139797 4.196989 13 C 3.437108 3.555756 3.267609 4.501470 4.158527 14 H 3.430116 3.766591 4.181941 4.383639 4.147564 15 H 4.586231 3.525019 4.379288 5.532371 3.216066 16 H 4.585582 4.379072 3.524811 5.531717 4.990044 17 H 3.429633 4.181639 3.766607 4.383176 4.931206 18 C 4.812280 3.622356 3.323373 5.846261 3.767188 19 H 4.847254 3.416772 2.934050 5.782320 3.546084 20 H 5.876702 4.724168 4.389644 6.917993 4.800042 21 C 4.812364 3.323375 3.622225 5.846338 3.116823 22 H 4.847152 2.933875 3.416340 5.782206 2.442308 23 H 5.876854 4.389607 4.724008 6.918130 4.057918 6 7 8 9 10 6 H 0.000000 7 H 3.890503 0.000000 8 O 2.064307 2.083600 0.000000 9 O 3.321386 2.083598 2.334055 0.000000 10 C 4.158758 2.926631 3.679466 3.181925 0.000000 11 C 4.197042 3.881688 4.260360 3.393650 1.341397 12 C 3.061299 3.881202 3.393380 4.260053 2.440159 13 C 3.613085 2.926277 3.181942 3.679093 1.462004 14 H 4.931546 2.699382 4.041661 3.256917 1.087760 15 H 4.990115 4.397297 4.987674 3.627999 2.126710 16 H 3.216101 4.396512 3.627465 4.987210 3.443892 17 H 4.147850 2.698703 3.256890 4.041071 2.183892 18 C 3.116800 4.805529 4.124031 4.539861 2.918788 19 H 2.442358 5.072295 3.945103 4.569724 3.712594 20 H 4.057986 5.793066 5.146722 5.637194 3.684113 21 C 3.766932 4.805674 4.539803 4.124167 2.502638 22 H 3.545464 5.072282 4.569389 3.945137 3.232962 23 H 4.799721 5.793336 5.637167 5.146890 3.203324 11 12 13 14 15 11 C 0.000000 12 C 2.842012 0.000000 13 C 2.440160 1.341397 0.000000 14 H 2.127532 3.390808 2.183891 0.000000 15 H 1.088707 3.930491 3.443892 2.490237 0.000000 16 H 3.930490 1.088708 2.126710 4.302548 5.018793 17 H 3.390809 2.127531 1.087759 2.452908 4.302548 18 C 2.576042 1.500080 2.502636 4.004722 3.543025 19 H 3.321296 2.134612 3.233063 4.774465 4.206302 20 H 3.310947 2.126918 3.203212 4.744549 4.205574 21 C 1.500080 2.576044 2.918792 3.500361 2.192735 22 H 2.134600 3.321149 3.712431 4.148084 2.501973 23 H 2.126932 3.311099 3.684291 4.117606 2.513251 16 17 18 19 20 16 H 0.000000 17 H 2.490236 0.000000 18 C 2.192737 3.500358 0.000000 19 H 2.501895 4.148174 1.109356 0.000000 20 H 2.513333 4.117504 1.111346 1.766283 0.000000 21 C 3.543025 4.004725 1.543187 2.178526 2.175189 22 H 4.206131 4.774271 2.178529 2.277955 2.877727 23 H 4.205744 4.744758 2.175186 2.877566 2.265670 21 22 23 21 C 0.000000 22 H 1.109358 0.000000 23 H 1.111344 1.766283 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): 1.7830187 0.8829872 0.8433494 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.4168798998 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000428 0.000000 0.000258 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542143699279E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.45D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.48D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000365668 -0.000000055 0.000036151 2 6 0.001310736 0.000000394 -0.000781610 3 6 0.001310723 -0.000000478 -0.000781626 4 1 0.000016916 -0.000000014 0.000089451 5 1 0.000129820 0.000001322 -0.000082332 6 1 0.000129814 -0.000001329 -0.000082333 7 1 -0.000044692 0.000000007 -0.000048882 8 8 0.001292576 -0.000012865 -0.000644874 9 8 0.001292622 0.000012760 -0.000644833 10 6 -0.000892004 0.000001089 0.000454682 11 6 -0.000971691 -0.000002764 0.000514776 12 6 -0.000972010 0.000002842 0.000514979 13 6 -0.000892090 -0.000000982 0.000454715 14 1 -0.000079769 0.000000655 0.000041900 15 1 -0.000095141 0.000000722 0.000053206 16 1 -0.000095183 -0.000000716 0.000053231 17 1 -0.000079769 -0.000000644 0.000041896 18 6 -0.000761066 0.000000385 0.000360284 19 1 -0.000039677 -0.000002398 0.000039430 20 1 -0.000062845 0.000001107 0.000006237 21 6 -0.000760585 -0.000000342 0.000359975 22 1 -0.000039577 0.000002444 0.000039425 23 1 -0.000062776 -0.000001141 0.000006151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310736 RMS 0.000465039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005420881 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.73520 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.432061 -0.000145 0.358358 2 6 0 1.001650 -0.672552 -1.297466 3 6 0 1.001723 0.672831 -1.297298 4 1 0 3.516980 -0.000183 0.195031 5 1 0 0.514723 -1.450017 -1.842696 6 1 0 0.514880 1.450483 -1.842335 7 1 0 2.091239 -0.000258 1.401920 8 8 0 1.868344 1.166981 -0.309596 9 8 0 1.868216 -1.167042 -0.309887 10 6 0 -0.744737 -0.731413 1.490251 11 6 0 -1.424018 -1.421054 0.561693 12 6 0 -1.423492 1.420970 0.562455 13 6 0 -0.744442 0.730580 1.490626 14 1 0 -0.160852 -1.227107 2.262640 15 1 0 -1.418064 -2.509484 0.537364 16 1 0 -1.417093 2.509410 0.538677 17 1 0 -0.160324 1.225645 2.263242 18 6 0 -2.248994 0.771982 -0.508735 19 1 0 -1.905145 1.139421 -1.497447 20 1 0 -3.294914 1.133507 -0.407043 21 6 0 -2.249160 -0.771187 -0.509242 22 1 0 -1.905164 -1.138054 -1.498117 23 1 0 -3.295182 -1.132548 -0.408027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289095 0.000000 3 C 2.289096 1.345383 0.000000 4 H 1.097144 3.001085 3.001085 0.000000 5 H 3.259286 1.067157 2.245241 3.907415 0.000000 6 H 3.259287 2.245240 1.067157 3.907415 2.900500 7 H 1.097807 2.987619 2.987620 1.867971 3.887767 8 O 1.458123 2.260735 1.403842 2.082048 3.321349 9 O 1.458123 1.403841 2.260735 2.082048 2.064345 10 C 3.450794 3.290091 3.576654 4.513814 3.634717 11 C 4.114568 3.146521 3.704648 5.154296 3.088793 12 C 4.114184 3.704518 3.146436 5.153924 4.217107 13 C 3.450531 3.576462 3.290129 4.513568 4.177503 14 H 3.443098 3.785934 4.199346 4.393950 4.166518 15 H 4.599161 3.549075 4.398690 5.546930 3.243889 16 H 4.598517 4.398479 3.548873 5.546280 5.007984 17 H 3.442616 4.199045 3.785948 4.393485 4.947077 18 C 4.822893 3.643551 3.346464 5.859861 3.788781 19 H 4.853244 3.431137 2.950872 5.793325 3.560919 20 H 5.888060 4.745015 4.412014 6.931785 4.821725 21 C 4.822973 3.346460 3.643413 5.859933 3.142922 22 H 4.853128 2.950682 3.430688 5.793198 2.464125 23 H 5.888207 4.411968 4.744848 6.931917 4.083434 6 7 8 9 10 6 H 0.000000 7 H 3.887769 0.000000 8 O 2.064346 2.083607 0.000000 9 O 3.321348 2.083605 2.334023 0.000000 10 C 4.177731 2.930042 3.697504 3.202779 0.000000 11 C 4.217156 3.883513 4.277466 3.415110 1.341361 12 C 3.088879 3.883030 3.414845 4.277164 2.440136 13 C 3.634940 2.929690 3.202795 3.697134 1.461992 14 H 4.947416 2.705164 4.057794 3.276984 1.087759 15 H 5.008051 4.399872 5.003419 3.649605 2.126711 16 H 3.243928 4.399092 3.649078 5.002961 3.443906 17 H 4.166799 2.704487 3.276954 4.057206 2.183833 18 C 3.142905 4.804641 4.141032 4.555301 2.918721 19 H 2.464189 5.067177 3.956130 4.579118 3.711187 20 H 4.083513 5.793826 5.164286 5.653307 3.685248 21 C 3.788519 4.804783 4.555238 4.141163 2.502568 22 H 3.560284 5.067152 4.578769 3.956151 3.231454 23 H 4.821396 5.794093 5.653275 5.164445 3.204550 11 12 13 14 15 11 C 0.000000 12 C 2.842025 0.000000 13 C 2.440137 1.341361 0.000000 14 H 2.127540 3.390752 2.183832 0.000000 15 H 1.088718 3.930538 3.443906 2.490311 0.000000 16 H 3.930538 1.088718 2.126712 4.302528 5.018894 17 H 3.390753 2.127538 1.087758 2.452752 4.302528 18 C 2.576007 1.500030 2.502566 4.004649 3.542991 19 H 3.320780 2.134118 3.231558 4.772973 4.206211 20 H 3.311266 2.127154 3.204436 4.745741 4.205455 21 C 1.500030 2.576008 2.918725 3.500318 2.192666 22 H 2.134106 3.320628 3.711018 4.146547 2.502253 23 H 2.127169 3.311422 3.685431 4.118911 2.512626 16 17 18 19 20 16 H 0.000000 17 H 2.490310 0.000000 18 C 2.192667 3.500315 0.000000 19 H 2.502172 4.146639 1.109412 0.000000 20 H 2.512710 4.118807 1.111302 1.766487 0.000000 21 C 3.542991 4.004652 1.543169 2.178375 2.175294 22 H 4.206036 4.772773 2.178378 2.277475 2.877818 23 H 4.205630 4.745954 2.175290 2.877652 2.266055 21 22 23 21 C 0.000000 22 H 1.109414 0.000000 23 H 1.111300 1.766487 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): 1.7795077 0.8750681 0.8369018 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8872415389 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000425 0.000000 0.000250 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.544882436005E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.58D-06 Max=1.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.40D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.35D-08 Max=6.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000350864 -0.000000048 0.000008595 2 6 0.001171224 0.000000285 -0.000690436 3 6 0.001171195 -0.000000369 -0.000690440 4 1 0.000015373 -0.000000011 0.000074280 5 1 0.000116040 0.000001272 -0.000072517 6 1 0.000116032 -0.000001278 -0.000072517 7 1 -0.000033762 0.000000005 -0.000045766 8 8 0.001158348 -0.000011973 -0.000571079 9 8 0.001158413 0.000011873 -0.000571060 10 6 -0.000816910 0.000001078 0.000418134 11 6 -0.000861294 -0.000002028 0.000450817 12 6 -0.000861553 0.000002103 0.000450979 13 6 -0.000816954 -0.000000977 0.000418141 14 1 -0.000073527 0.000000593 0.000038788 15 1 -0.000082466 0.000000502 0.000045317 16 1 -0.000082498 -0.000000497 0.000045336 17 1 -0.000073520 -0.000000583 0.000038780 18 6 -0.000683792 0.000000357 0.000320841 19 1 -0.000037573 -0.000001909 0.000034572 20 1 -0.000056469 0.000000881 0.000007119 21 6 -0.000683306 -0.000000317 0.000320522 22 1 -0.000037466 0.000001959 0.000034569 23 1 -0.000056399 -0.000000919 0.000007025 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171224 RMS 0.000416355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005536865 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.99309 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.436186 -0.000145 0.358332 2 6 0 1.014880 -0.672553 -1.305294 3 6 0 1.014952 0.672831 -1.305126 4 1 0 3.522413 -0.000185 0.204344 5 1 0 0.530110 -1.449950 -1.852548 6 1 0 0.530266 1.450416 -1.852188 7 1 0 2.086185 -0.000258 1.398928 8 8 0 1.878150 1.166964 -0.314471 9 8 0 1.878023 -1.167026 -0.314763 10 6 0 -0.754094 -0.731406 1.495018 11 6 0 -1.433731 -1.421056 0.566772 12 6 0 -1.433208 1.420973 0.567536 13 6 0 -0.753800 0.730574 1.495393 14 1 0 -0.170919 -1.227027 2.267988 15 1 0 -1.429058 -2.509522 0.543363 16 1 0 -1.428091 2.509449 0.544679 17 1 0 -0.170390 1.225566 2.268588 18 6 0 -2.256746 0.771974 -0.505096 19 1 0 -1.910134 1.139208 -1.492978 20 1 0 -3.302810 1.133679 -0.405971 21 6 0 -2.256907 -0.771178 -0.505607 22 1 0 -1.910137 -1.137834 -1.493650 23 1 0 -3.303068 -1.132726 -0.406970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289082 0.000000 3 C 2.289082 1.345384 0.000000 4 H 1.097088 3.003133 3.003134 0.000000 5 H 3.259303 1.067163 2.245205 3.909796 0.000000 6 H 3.259303 2.245204 1.067162 3.909797 2.900366 7 H 1.097880 2.985380 2.985381 1.868096 3.885238 8 O 1.458154 2.260705 1.403807 2.082068 3.321315 9 O 1.458154 1.403806 2.260705 2.082068 2.064389 10 C 3.464778 3.312775 3.597528 4.526482 3.656731 11 C 4.127795 3.171842 3.726179 5.168520 3.116186 12 C 4.127415 3.726054 3.171760 5.168150 4.237171 13 C 3.464516 3.597338 3.312812 4.526236 4.196644 14 H 3.456736 3.805510 4.216977 4.405051 4.185684 15 H 4.612084 3.572789 4.417858 5.561364 3.271302 16 H 4.611445 4.417651 3.572590 5.560717 5.025742 17 H 3.456253 4.216675 3.805520 4.404584 4.963149 18 C 4.833766 3.664767 3.369553 5.873519 3.810399 19 H 4.859628 3.445782 2.967984 5.804455 3.576007 20 H 5.899643 4.765889 4.434402 6.945632 4.843449 21 C 4.833840 3.369542 3.664622 5.873585 3.168981 22 H 4.859496 2.967775 3.445315 5.804312 2.486168 23 H 5.899785 4.434346 4.765713 6.945758 4.108964 6 7 8 9 10 6 H 0.000000 7 H 3.885240 0.000000 8 O 2.064391 2.083608 0.000000 9 O 3.321314 2.083606 2.333990 0.000000 10 C 4.196869 2.934449 3.715746 3.223835 0.000000 11 C 4.237215 3.885995 4.294530 3.436473 1.341329 12 C 3.116273 3.885516 3.436211 4.294233 2.440113 13 C 3.656951 2.934098 3.223850 3.715379 1.461980 14 H 4.963487 2.711963 4.074184 3.297327 1.087757 15 H 5.025805 4.402877 5.018969 3.670894 2.126716 16 H 3.271342 4.402102 3.670372 5.018515 3.443916 17 H 4.185961 2.711288 3.297294 4.073597 2.183772 18 C 3.168970 4.804446 4.158091 4.570806 2.918659 19 H 2.486249 5.062813 3.967461 4.588796 3.709952 20 H 4.109055 5.795234 5.181874 5.669443 3.686225 21 C 3.810130 4.804583 4.570735 4.158217 2.502505 22 H 3.575353 5.062774 4.588428 3.967466 3.230133 23 H 4.843111 5.795498 5.669405 5.182025 3.205602 11 12 13 14 15 11 C 0.000000 12 C 2.842029 0.000000 13 C 2.440114 1.341329 0.000000 14 H 2.127552 3.390695 2.183771 0.000000 15 H 1.088727 3.930571 3.443916 2.490389 0.000000 16 H 3.930571 1.088728 2.126716 4.302502 5.018970 17 H 3.390696 2.127551 1.087757 2.452593 4.302502 18 C 2.575973 1.499985 2.502503 4.004582 3.542958 19 H 3.320314 2.133675 3.230241 4.771667 4.206108 20 H 3.311548 2.127361 3.205484 4.746760 4.205364 21 C 1.499985 2.575974 2.918663 3.500282 2.192603 22 H 2.133663 3.320157 3.709777 4.145209 2.502476 23 H 2.127376 3.311709 3.686413 4.120030 2.512093 16 17 18 19 20 16 H 0.000000 17 H 2.490388 0.000000 18 C 2.192604 3.500279 0.000000 19 H 2.502393 4.145305 1.109464 0.000000 20 H 2.512180 4.119923 1.111263 1.766680 0.000000 21 C 3.542958 4.004585 1.543152 2.178240 2.175389 22 H 4.205927 4.771459 2.178243 2.277042 2.877907 23 H 4.205545 4.746981 2.175386 2.877736 2.266405 21 22 23 21 C 0.000000 22 H 1.109466 0.000000 23 H 1.111260 1.766680 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): 1.7760869 0.8672017 0.8304556 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3590311280 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000419 0.000000 0.000241 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.547329613833E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.37D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.56D-06 Max=1.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.35D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.23D-08 Max=6.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000334524 -0.000000043 -0.000013357 2 6 0.001044589 0.000000183 -0.000609277 3 6 0.001044557 -0.000000267 -0.000609277 4 1 0.000014283 -0.000000009 0.000060909 5 1 0.000103594 0.000001227 -0.000063784 6 1 0.000103584 -0.000001234 -0.000063782 7 1 -0.000024385 0.000000004 -0.000042206 8 8 0.001032719 -0.000010930 -0.000503186 9 8 0.001032802 0.000010836 -0.000503183 10 6 -0.000743006 0.000000986 0.000381282 11 6 -0.000764162 -0.000001533 0.000395969 12 6 -0.000764363 0.000001605 0.000396090 13 6 -0.000743014 -0.000000892 0.000381266 14 1 -0.000067193 0.000000530 0.000035519 15 1 -0.000071927 0.000000376 0.000038951 16 1 -0.000071950 -0.000000370 0.000038964 17 1 -0.000067180 -0.000000520 0.000035507 18 6 -0.000611718 0.000000377 0.000284421 19 1 -0.000034885 -0.000001543 0.000030388 20 1 -0.000050477 0.000000692 0.000007210 21 6 -0.000611219 -0.000000340 0.000284085 22 1 -0.000034769 0.000001598 0.000030386 23 1 -0.000050405 -0.000000732 0.000007106 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044589 RMS 0.000371699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005593036 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 8.25097 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.440589 -0.000146 0.358049 2 6 0 1.028101 -0.672555 -1.313044 3 6 0 1.028173 0.672832 -1.312876 4 1 0 3.527976 -0.000186 0.212869 5 1 0 0.545486 -1.449887 -1.862307 6 1 0 0.545640 1.450351 -1.861945 7 1 0 2.081953 -0.000258 1.395772 8 8 0 1.887941 1.166946 -0.319280 9 8 0 1.887815 -1.167009 -0.319571 10 6 0 -0.763614 -0.731399 1.499875 11 6 0 -1.443400 -1.421055 0.571782 12 6 0 -1.442879 1.420973 0.572547 13 6 0 -0.763320 0.730568 1.500250 14 1 0 -0.181202 -1.226946 2.273465 15 1 0 -1.439842 -2.509551 0.549171 16 1 0 -1.438877 2.509479 0.550488 17 1 0 -0.180669 1.225486 2.274062 18 6 0 -2.264515 0.771967 -0.501483 19 1 0 -1.915283 1.139015 -1.488567 20 1 0 -3.310712 1.133836 -0.404798 21 6 0 -2.264669 -0.771171 -0.501999 22 1 0 -1.915266 -1.137632 -1.489241 23 1 0 -3.310961 -1.132891 -0.405814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289062 0.000000 3 C 2.289063 1.345388 0.000000 4 H 1.097036 3.004974 3.004974 0.000000 5 H 3.259316 1.067169 2.245172 3.911935 0.000000 6 H 3.259316 2.245171 1.067169 3.911935 2.900237 7 H 1.097948 2.983333 2.983334 1.868219 3.882941 8 O 1.458183 2.260676 1.403775 2.082089 3.321284 9 O 1.458183 1.403774 2.260676 2.082090 2.064437 10 C 3.479284 3.335599 3.618554 4.539692 3.678890 11 C 4.141260 3.197052 3.747662 5.182882 3.143451 12 C 4.140883 3.747540 3.196973 5.182515 4.257222 13 C 3.479023 3.618366 3.335635 4.539447 4.215939 14 H 3.470971 3.825285 4.234806 4.416899 4.205042 15 H 4.625082 3.596267 4.436877 5.575771 3.298429 16 H 4.624446 4.436674 3.596072 5.575127 5.043396 17 H 3.470486 4.234503 3.825291 4.416429 4.979404 18 C 4.844890 3.686001 3.392636 5.887230 3.832047 19 H 4.866343 3.460652 2.985319 5.815646 3.591306 20 H 5.911456 4.786780 4.456798 6.959538 4.865205 21 C 4.844957 3.392618 3.685848 5.887291 3.195006 22 H 4.866192 2.985089 3.460162 5.815484 2.508382 23 H 5.911592 4.456729 4.786594 6.959659 4.134494 6 7 8 9 10 6 H 0.000000 7 H 3.882943 0.000000 8 O 2.064438 2.083605 0.000000 9 O 3.321283 2.083603 2.333956 0.000000 10 C 4.216162 2.939840 3.734138 3.245030 0.000000 11 C 4.257262 3.889182 4.311563 3.457751 1.341302 12 C 3.143538 3.888706 3.457492 4.311270 2.440091 13 C 3.679106 2.939490 3.245042 3.733774 1.461968 14 H 4.979742 2.719738 4.090769 3.317869 1.087755 15 H 5.043455 4.406396 5.034379 3.691941 2.126722 16 H 3.298469 4.405625 3.691423 5.033930 3.443923 17 H 4.205312 2.719062 3.317830 4.090183 2.183710 18 C 3.195002 4.804966 4.175176 4.586346 2.918604 19 H 2.508483 5.059175 3.979011 4.598680 3.708851 20 H 4.134600 5.797332 5.199462 5.685581 3.687084 21 C 3.831769 4.805098 4.586268 4.175295 2.502448 22 H 3.590630 5.059119 4.598291 3.978997 3.228954 23 H 4.864857 5.797593 5.685536 5.199603 3.206528 11 12 13 14 15 11 C 0.000000 12 C 2.842027 0.000000 13 C 2.440091 1.341302 0.000000 14 H 2.127569 3.390638 2.183709 0.000000 15 H 1.088737 3.930594 3.443923 2.490470 0.000000 16 H 3.930594 1.088737 2.126722 4.302472 5.019030 17 H 3.390638 2.127567 1.087755 2.452432 4.302472 18 C 2.575941 1.499945 2.502446 4.004521 3.542925 19 H 3.319890 2.133274 3.229067 4.770502 4.206002 20 H 3.311801 2.127546 3.206406 4.747654 4.205291 21 C 1.499945 2.575942 2.918607 3.500252 2.192547 22 H 2.133261 3.319726 3.708667 4.144021 2.502661 23 H 2.127561 3.311969 3.687280 4.121016 2.511628 16 17 18 19 20 16 H 0.000000 17 H 2.490469 0.000000 18 C 2.192548 3.500249 0.000000 19 H 2.502574 4.144121 1.109514 0.000000 20 H 2.511718 4.120905 1.111227 1.766863 0.000000 21 C 3.542925 4.004523 1.543138 2.178118 2.175478 22 H 4.205813 4.770284 2.178121 2.276648 2.877995 23 H 4.205480 4.747884 2.175474 2.877816 2.266727 21 22 23 21 C 0.000000 22 H 1.109516 0.000000 23 H 1.111224 1.766862 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): 1.7727533 0.8593928 0.8240164 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8325106815 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000412 0.000000 0.000231 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.549510401805E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.54D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.31D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.11D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316379 -0.000000038 -0.000029938 2 6 0.000929459 0.000000088 -0.000536772 3 6 0.000929415 -0.000000172 -0.000536761 4 1 0.000013424 -0.000000006 0.000049397 5 1 0.000092322 0.000001189 -0.000055982 6 1 0.000092311 -0.000001195 -0.000055980 7 1 -0.000016596 0.000000002 -0.000038443 8 8 0.000916349 -0.000009834 -0.000441489 9 8 0.000916448 0.000009744 -0.000441501 10 6 -0.000671529 0.000000862 0.000345074 11 6 -0.000677721 -0.000001189 0.000348200 12 6 -0.000677870 0.000001257 0.000348287 13 6 -0.000671490 -0.000000773 0.000345027 14 1 -0.000060945 0.000000470 0.000032227 15 1 -0.000062979 0.000000304 0.000033693 16 1 -0.000062990 -0.000000298 0.000033697 17 1 -0.000060922 -0.000000460 0.000032210 18 6 -0.000545044 0.000000420 0.000251150 19 1 -0.000031948 -0.000001266 0.000026748 20 1 -0.000044902 0.000000533 0.000006864 21 6 -0.000544525 -0.000000386 0.000250794 22 1 -0.000031823 0.000001325 0.000026749 23 1 -0.000044826 -0.000000576 0.000006749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929459 RMS 0.000330796 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005607559 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 8.50886 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.445259 -0.000146 0.357521 2 6 0 1.041319 -0.672558 -1.320727 3 6 0 1.041390 0.672834 -1.320558 4 1 0 3.533674 -0.000187 0.220618 5 1 0 0.560862 -1.449826 -1.871983 6 1 0 0.561014 1.450289 -1.871621 7 1 0 2.078533 -0.000258 1.392479 8 8 0 1.897702 1.166929 -0.324016 9 8 0 1.897577 -1.166993 -0.324308 10 6 0 -0.773270 -0.731392 1.504805 11 6 0 -1.453045 -1.421052 0.576741 12 6 0 -1.452526 1.420971 0.577507 13 6 0 -0.772975 0.730563 1.505179 14 1 0 -0.191660 -1.226865 2.279043 15 1 0 -1.450478 -2.509573 0.554838 16 1 0 -1.449515 2.509503 0.556155 17 1 0 -0.191123 1.225406 2.279636 18 6 0 -2.272294 0.771961 -0.497897 19 1 0 -1.920547 1.138840 -1.484203 20 1 0 -3.318618 1.133980 -0.403564 21 6 0 -2.272440 -0.771164 -0.498418 22 1 0 -1.920505 -1.137447 -1.484881 23 1 0 -3.318856 -1.133044 -0.404601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289039 0.000000 3 C 2.289039 1.345392 0.000000 4 H 1.096990 3.006602 3.006603 0.000000 5 H 3.259327 1.067178 2.245142 3.913827 0.000000 6 H 3.259328 2.245141 1.067178 3.913828 2.900115 7 H 1.098010 2.981490 2.981491 1.868340 3.880888 8 O 1.458211 2.260649 1.403744 2.082112 3.321257 9 O 1.458210 1.403743 2.260649 2.082113 2.064486 10 C 3.494269 3.358545 3.639715 4.553412 3.701183 11 C 4.154974 3.222186 3.769126 5.197407 3.170631 12 C 4.154600 3.769008 3.222108 5.197042 4.277290 13 C 3.494007 3.639527 3.358578 4.553165 4.235380 14 H 3.485746 3.845235 4.252810 4.429442 4.224573 15 H 4.638203 3.619589 4.455809 5.590214 3.325359 16 H 4.637571 4.455609 3.619394 5.589570 5.061003 17 H 3.485257 4.252505 3.845234 4.428966 4.995828 18 C 4.856254 3.707252 3.415714 5.900995 3.853729 19 H 4.873346 3.475707 3.002834 5.826862 3.606793 20 H 5.923494 4.807684 4.479197 6.973510 4.886990 21 C 4.856314 3.415686 3.707089 5.901048 3.221003 22 H 4.873171 3.002578 3.475189 5.826676 2.530733 23 H 5.923623 4.479114 4.807485 6.973624 4.160021 6 7 8 9 10 6 H 0.000000 7 H 3.880889 0.000000 8 O 2.064487 2.083599 0.000000 9 O 3.321257 2.083597 2.333923 0.000000 10 C 4.235600 2.946177 3.752640 3.266317 0.000000 11 C 4.277325 3.893087 4.328570 3.478952 1.341278 12 C 3.170716 3.892615 3.478694 4.328282 2.440069 13 C 3.701394 2.945827 3.266326 3.752278 1.461955 14 H 4.996167 2.728431 4.107505 3.338552 1.087753 15 H 5.061059 4.410468 5.049690 3.712801 2.126729 16 H 3.325396 4.409701 3.712286 5.049244 3.443929 17 H 4.224834 2.727753 3.338505 4.106917 2.183648 18 C 3.221006 4.806198 4.192267 4.601902 2.918555 19 H 2.530857 5.056233 3.990720 4.608720 3.707855 20 H 4.160143 5.800130 5.217031 5.701706 3.687856 21 C 3.853440 4.806324 4.601815 4.192378 2.502398 22 H 3.606090 5.056155 4.608303 3.990684 3.227887 23 H 4.886629 5.800389 5.701653 5.217161 3.207361 11 12 13 14 15 11 C 0.000000 12 C 2.842023 0.000000 13 C 2.440069 1.341278 0.000000 14 H 2.127588 3.390581 2.183647 0.000000 15 H 1.088745 3.930610 3.443929 2.490552 0.000000 16 H 3.930610 1.088745 2.126730 4.302439 5.019076 17 H 3.390581 2.127587 1.087753 2.452271 4.302439 18 C 2.575912 1.499909 2.502396 4.004465 3.542894 19 H 3.319502 2.132907 3.228006 4.769447 4.205897 20 H 3.312031 2.127713 3.207233 4.748456 4.205230 21 C 1.499910 2.575913 2.918558 3.500228 2.192495 22 H 2.132894 3.319330 3.707660 4.142948 2.502820 23 H 2.127729 3.312207 3.688062 4.121905 2.511213 16 17 18 19 20 16 H 0.000000 17 H 2.490551 0.000000 18 C 2.192496 3.500225 0.000000 19 H 2.502728 4.143053 1.109561 0.000000 20 H 2.511308 4.121790 1.111193 1.767034 0.000000 21 C 3.542894 4.004467 1.543125 2.178007 2.175559 22 H 4.205698 4.769217 2.178011 2.276287 2.878080 23 H 4.205429 4.748698 2.175555 2.877892 2.267024 21 22 23 21 C 0.000000 22 H 1.109563 0.000000 23 H 1.111191 1.767034 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): 1.7695042 0.8516455 0.8175894 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.3079335381 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000405 0.000000 0.000222 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.551447923133E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-07 Max=4.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.99D-08 Max=6.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000296421 -0.000000034 -0.000041605 2 6 0.000824684 0.000000010 -0.000471817 3 6 0.000824633 -0.000000094 -0.000471801 4 1 0.000012625 -0.000000004 0.000039698 5 1 0.000082092 0.000001157 -0.000048992 6 1 0.000082078 -0.000001163 -0.000048988 7 1 -0.000010336 0.000000001 -0.000034677 8 8 0.000809495 -0.000008765 -0.000385953 9 8 0.000809610 0.000008680 -0.000385977 10 6 -0.000603315 0.000000722 0.000310169 11 6 -0.000600068 -0.000000941 0.000306021 12 6 -0.000600156 0.000001007 0.000306068 13 6 -0.000603236 -0.000000639 0.000310095 14 1 -0.000054900 0.000000407 0.000029003 15 1 -0.000055219 0.000000264 0.000029239 16 1 -0.000055220 -0.000000258 0.000029236 17 1 -0.000054869 -0.000000397 0.000028980 18 6 -0.000483794 0.000000469 0.000221028 19 1 -0.000028991 -0.000001052 0.000023551 20 1 -0.000039759 0.000000397 0.000006325 21 6 -0.000483245 -0.000000438 0.000220646 22 1 -0.000028853 0.000001116 0.000023555 23 1 -0.000039678 -0.000000444 0.000006197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824684 RMS 0.000293396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005604439 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 8.76674 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.450183 -0.000147 0.356767 2 6 0 1.054538 -0.672561 -1.328350 3 6 0 1.054608 0.672836 -1.328181 4 1 0 3.539505 -0.000188 0.227630 5 1 0 0.576244 -1.449768 -1.881589 6 1 0 0.576394 1.450230 -1.881226 7 1 0 2.075888 -0.000258 1.389073 8 8 0 1.907426 1.166914 -0.328681 9 8 0 1.907302 -1.166978 -0.328973 10 6 0 -0.783039 -0.731385 1.509793 11 6 0 -1.462677 -1.421048 0.581660 12 6 0 -1.462159 1.420968 0.582427 13 6 0 -0.782742 0.730558 1.510165 14 1 0 -0.202262 -1.226783 2.284699 15 1 0 -1.461008 -2.509592 0.560395 16 1 0 -1.460044 2.509522 0.561711 17 1 0 -0.201718 1.225327 2.285288 18 6 0 -2.280080 0.771956 -0.494337 19 1 0 -1.925901 1.138680 -1.479882 20 1 0 -3.326527 1.134112 -0.402290 21 6 0 -2.280216 -0.771158 -0.494865 22 1 0 -1.925828 -1.137275 -1.480562 23 1 0 -3.326751 -1.133187 -0.403356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289014 0.000000 3 C 2.289014 1.345397 0.000000 4 H 1.096950 3.008026 3.008027 0.000000 5 H 3.259338 1.067188 2.245115 3.915483 0.000000 6 H 3.259339 2.245114 1.067187 3.915484 2.899998 7 H 1.098068 2.979854 2.979855 1.868455 3.879077 8 O 1.458237 2.260624 1.403714 2.082136 3.321234 9 O 1.458236 1.403713 2.260624 2.082137 2.064535 10 C 3.509687 3.381598 3.660994 4.567601 3.723600 11 C 4.168934 3.247267 3.790589 5.212102 3.197752 12 C 4.168562 3.790474 3.247189 5.211738 4.297393 13 C 3.509425 3.660807 3.381626 4.567352 4.254957 14 H 3.501003 3.865337 4.270969 4.442622 4.244261 15 H 4.651472 3.642803 4.474694 5.604728 3.352150 16 H 4.650840 4.474495 3.642607 5.604083 5.078599 17 H 3.500508 4.270659 3.865328 4.442138 5.012407 18 C 4.867844 3.728523 3.438788 5.914813 3.875450 19 H 4.880606 3.490928 3.020506 5.838089 3.622453 20 H 5.935747 4.828601 4.501599 6.987548 4.908807 21 C 4.867895 3.438750 3.728348 5.914858 3.246980 22 H 4.880401 3.020217 3.490375 5.837873 2.553202 23 H 5.935869 4.501498 4.828388 6.987654 4.185543 6 7 8 9 10 6 H 0.000000 7 H 3.879079 0.000000 8 O 2.064536 2.083590 0.000000 9 O 3.321233 2.083588 2.333892 0.000000 10 C 4.255175 2.953402 3.771223 3.287664 0.000000 11 C 4.297424 3.897691 4.345555 3.500080 1.341257 12 C 3.197833 3.897222 3.499823 4.345271 2.440048 13 C 3.723803 2.953053 3.287668 3.770863 1.461943 14 H 5.012748 2.737970 4.124357 3.359333 1.087750 15 H 5.078652 4.415099 5.064928 3.733511 2.126738 16 H 3.352181 4.414333 3.732994 5.064483 3.443933 17 H 4.244511 2.737288 3.359275 4.123766 2.183586 18 C 3.246992 4.808119 4.209351 4.617465 2.918511 19 H 2.553355 5.053949 4.002556 4.618886 3.706944 20 H 4.185686 5.803608 5.234573 5.717811 3.688560 21 C 3.875149 4.808237 4.617367 4.209454 2.502354 22 H 3.621716 5.053845 4.618436 4.002491 3.226908 23 H 4.908430 5.803864 5.717748 5.234691 3.208123 11 12 13 14 15 11 C 0.000000 12 C 2.842015 0.000000 13 C 2.440049 1.341258 0.000000 14 H 2.127611 3.390525 2.183585 0.000000 15 H 1.088753 3.930621 3.443933 2.490635 0.000000 16 H 3.930621 1.088753 2.126738 4.302404 5.019113 17 H 3.390525 2.127609 1.087750 2.452110 4.302404 18 C 2.575885 1.499877 2.502352 4.004414 3.542865 19 H 3.319147 2.132571 3.227035 4.768482 4.205799 20 H 3.312240 2.127868 3.207988 4.749186 4.205175 21 C 1.499878 2.575886 2.918514 3.500209 2.192448 22 H 2.132557 3.318963 3.706736 4.141967 2.502962 23 H 2.127885 3.312428 3.688779 4.122722 2.510837 16 17 18 19 20 16 H 0.000000 17 H 2.490634 0.000000 18 C 2.192449 3.500207 0.000000 19 H 2.502864 4.142079 1.109606 0.000000 20 H 2.510938 4.122599 1.111162 1.767194 0.000000 21 C 3.542865 4.004417 1.543114 2.177907 2.175635 22 H 4.205587 4.768235 2.177911 2.275955 2.878163 23 H 4.205387 4.749444 2.175631 2.877963 2.267299 21 22 23 21 C 0.000000 22 H 1.109608 0.000000 23 H 1.111160 1.767194 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): 1.7663374 0.8439637 0.8111796 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.7855459363 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000397 0.000000 0.000212 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553163489213E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.51D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.22D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=6.50D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274882 -0.000000030 -0.000048971 2 6 0.000729335 -0.000000058 -0.000413532 3 6 0.000729277 -0.000000026 -0.000413510 4 1 0.000011767 -0.000000003 0.000031683 5 1 0.000072797 0.000001131 -0.000042719 6 1 0.000072781 -0.000001138 -0.000042714 7 1 -0.000005475 0.000000000 -0.000031058 8 8 0.000712040 -0.000007786 -0.000336300 9 8 0.000712175 0.000007705 -0.000336339 10 6 -0.000538898 0.000000586 0.000276994 11 6 -0.000529818 -0.000000756 0.000268388 12 6 -0.000529843 0.000000819 0.000268397 13 6 -0.000538774 -0.000000508 0.000276887 14 1 -0.000049138 0.000000348 0.000025906 15 1 -0.000048378 0.000000240 0.000025383 16 1 -0.000048368 -0.000000233 0.000025373 17 1 -0.000049098 -0.000000339 0.000025879 18 6 -0.000427846 0.000000514 0.000193942 19 1 -0.000026150 -0.000000882 0.000020718 20 1 -0.000035053 0.000000282 0.000005742 21 6 -0.000427258 -0.000000487 0.000193527 22 1 -0.000025996 0.000000953 0.000020727 23 1 -0.000034963 -0.000000334 0.000005597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729335 RMS 0.000259257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005609858 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.02463 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.455339 -0.000148 0.355809 2 6 0 1.067761 -0.672565 -1.335920 3 6 0 1.067829 0.672838 -1.335751 4 1 0 3.545465 -0.000188 0.233962 5 1 0 0.591639 -1.449715 -1.891132 6 1 0 0.591785 1.450174 -1.890767 7 1 0 2.073961 -0.000258 1.385575 8 8 0 1.917108 1.166899 -0.333275 9 8 0 1.916987 -1.166965 -0.333567 10 6 0 -0.792902 -0.731379 1.514825 11 6 0 -1.472300 -1.421043 0.586545 12 6 0 -1.471782 1.420964 0.587311 13 6 0 -0.792602 0.730553 1.515195 14 1 0 -0.212982 -1.226703 2.290417 15 1 0 -1.471454 -2.509606 0.565863 16 1 0 -1.470486 2.509537 0.567175 17 1 0 -0.212428 1.225248 2.290997 18 6 0 -2.287873 0.771951 -0.490800 19 1 0 -1.931339 1.138535 -1.475596 20 1 0 -3.334440 1.134233 -0.400983 21 6 0 -2.287997 -0.771152 -0.491336 22 1 0 -1.931226 -1.137114 -1.476280 23 1 0 -3.334648 -1.133323 -0.402084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288988 0.000000 3 C 2.288989 1.345403 0.000000 4 H 1.096915 3.009259 3.009259 0.000000 5 H 3.259350 1.067199 2.245091 3.916917 0.000000 6 H 3.259351 2.245090 1.067199 3.916918 2.899889 7 H 1.098120 2.978418 2.978418 1.868566 3.877500 8 O 1.458262 2.260601 1.403685 2.082162 3.321213 9 O 1.458261 1.403684 2.260601 2.082162 2.064583 10 C 3.525490 3.404743 3.682381 4.582213 3.746132 11 C 4.183124 3.272308 3.812061 5.226959 3.224833 12 C 4.182753 3.811949 3.272229 5.226595 4.317543 13 C 3.525226 3.682193 3.404766 4.581961 4.274664 14 H 3.516685 3.885574 4.289268 4.456373 4.264094 15 H 4.664890 3.665939 4.493556 5.619325 3.378838 16 H 4.664257 4.493355 3.665739 5.618676 5.096205 17 H 3.516180 4.288951 3.885553 4.455878 5.029130 18 C 4.879646 3.749818 3.461864 5.928686 3.897219 19 H 4.888106 3.506307 3.038328 5.849329 3.638286 20 H 5.948200 4.849535 4.524008 7.001654 4.930661 21 C 4.879686 3.461813 3.749629 5.928720 3.272946 22 H 4.887862 3.037998 3.505710 5.849075 2.575785 23 H 5.948313 4.523886 4.849304 7.001749 4.211068 6 7 8 9 10 6 H 0.000000 7 H 3.877501 0.000000 8 O 2.064584 2.083580 0.000000 9 O 3.321212 2.083578 2.333864 0.000000 10 C 4.274879 2.961443 3.789866 3.309046 0.000000 11 C 4.317569 3.902953 4.362522 3.521140 1.341239 12 C 3.224908 3.902485 3.520881 4.362241 2.440029 13 C 3.746326 2.961092 3.309043 3.789508 1.461932 14 H 5.029475 2.748274 4.141300 3.380181 1.087748 15 H 5.096258 4.420262 5.080107 3.754090 2.126747 16 H 3.378860 4.419497 3.753569 5.079663 3.443937 17 H 4.264329 2.747585 3.380108 4.140704 2.183525 18 C 3.272969 4.810685 4.226425 4.633030 2.918472 19 H 2.575973 5.052284 4.014504 4.629165 3.706108 20 H 4.211237 5.807723 5.252086 5.733894 3.689206 21 C 3.896902 4.810795 4.632919 4.226518 2.502315 22 H 3.637505 5.052146 4.628673 4.014403 3.226006 23 H 4.930264 5.807977 5.733820 5.252189 3.208827 11 12 13 14 15 11 C 0.000000 12 C 2.842007 0.000000 13 C 2.440029 1.341239 0.000000 14 H 2.127635 3.390470 2.183524 0.000000 15 H 1.088760 3.930628 3.443937 2.490718 0.000000 16 H 3.930628 1.088760 2.126748 4.302368 5.019144 17 H 3.390470 2.127634 1.087747 2.451950 4.302367 18 C 2.575860 1.499849 2.502313 4.004368 3.542837 19 H 3.318822 2.132262 3.226144 4.767594 4.205708 20 H 3.312432 2.128011 3.208681 4.749858 4.205124 21 C 1.499849 2.575861 2.918475 3.500195 2.192404 22 H 2.132247 3.318623 3.705883 4.141062 2.503093 23 H 2.128029 3.312635 3.689443 4.123479 2.510491 16 17 18 19 20 16 H 0.000000 17 H 2.490717 0.000000 18 C 2.192405 3.500193 0.000000 19 H 2.502987 4.141183 1.109650 0.000000 20 H 2.510600 4.123348 1.111133 1.767344 0.000000 21 C 3.542837 4.004370 1.543104 2.177815 2.175706 22 H 4.205479 4.767326 2.177819 2.275649 2.878244 23 H 4.205353 4.750136 2.175701 2.878028 2.267556 21 22 23 21 C 0.000000 22 H 1.109652 0.000000 23 H 1.111130 1.767344 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): 1.7632507 0.8363506 0.8047913 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2655825947 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000389 0.000000 0.000204 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.554676775284E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.18D-07 Max=3.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.78D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252150 -0.000000027 -0.000052734 2 6 0.000642638 -0.000000111 -0.000361208 3 6 0.000642571 0.000000025 -0.000361180 4 1 0.000010790 -0.000000001 0.000025169 5 1 0.000064353 0.000001112 -0.000037087 6 1 0.000064336 -0.000001118 -0.000037081 7 1 -0.000001835 -0.000000001 -0.000027681 8 8 0.000623607 -0.000006924 -0.000292088 9 8 0.000623759 0.000006847 -0.000292139 10 6 -0.000478539 0.000000460 0.000245778 11 6 -0.000466030 -0.000000611 0.000234598 12 6 -0.000465990 0.000000672 0.000234566 13 6 -0.000478365 -0.000000385 0.000245638 14 1 -0.000043703 0.000000292 0.000022972 15 1 -0.000042274 0.000000223 0.000021994 16 1 -0.000042252 -0.000000215 0.000021976 17 1 -0.000043653 -0.000000283 0.000022939 18 6 -0.000376971 0.000000547 0.000169706 19 1 -0.000023497 -0.000000741 0.000018190 20 1 -0.000030773 0.000000185 0.000005193 21 6 -0.000376328 -0.000000525 0.000169245 22 1 -0.000023325 0.000000823 0.000018205 23 1 -0.000030670 -0.000000242 0.000005028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642638 RMS 0.000228152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005649368 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.28252 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.460700 -0.000148 0.354673 2 6 0 1.080990 -0.672569 -1.343445 3 6 0 1.081057 0.672840 -1.343275 4 1 0 3.551541 -0.000189 0.239684 5 1 0 0.607052 -1.449665 -1.900620 6 1 0 0.607193 1.450122 -1.900253 7 1 0 2.072679 -0.000259 1.382004 8 8 0 1.926748 1.166886 -0.337803 9 8 0 1.926630 -1.166953 -0.338096 10 6 0 -0.802842 -0.731373 1.519892 11 6 0 -1.481915 -1.421037 0.591397 12 6 0 -1.481396 1.420960 0.592162 13 6 0 -0.802538 0.730548 1.520258 14 1 0 -0.223796 -1.226623 2.296178 15 1 0 -1.481827 -2.509617 0.571251 16 1 0 -1.480852 2.509550 0.572557 17 1 0 -0.223227 1.225170 2.296748 18 6 0 -2.295680 0.771947 -0.487280 19 1 0 -1.936864 1.138404 -1.471341 20 1 0 -3.342361 1.134343 -0.399634 21 6 0 -2.295788 -0.771147 -0.487827 22 1 0 -1.936701 -1.136962 -1.472030 23 1 0 -3.342549 -1.133451 -0.400781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288963 0.000000 3 C 2.288964 1.345409 0.000000 4 H 1.096885 3.010318 3.010319 0.000000 5 H 3.259364 1.067211 2.245070 3.918150 0.000000 6 H 3.259365 2.245069 1.067211 3.918152 2.899787 7 H 1.098167 2.977167 2.977167 1.868670 3.876140 8 O 1.458285 2.260579 1.403656 2.082188 3.321194 9 O 1.458285 1.403655 2.260579 2.082188 2.064628 10 C 3.541628 3.427970 3.703865 4.597196 3.768772 11 C 4.197521 3.297317 3.833550 5.241965 3.251884 12 C 4.197150 3.833439 3.297236 5.241599 4.337748 13 C 3.541359 3.703675 3.427985 4.596939 4.294493 14 H 3.532733 3.905931 4.307693 4.470623 4.284059 15 H 4.678447 3.689016 4.512407 5.634001 3.405445 16 H 4.677809 4.512203 3.688807 5.633345 5.113837 17 H 3.532212 4.307366 3.905892 4.470111 5.045988 18 C 4.891642 3.771146 3.484953 5.942614 3.919048 19 H 4.895834 3.521849 3.056304 5.860596 3.654297 20 H 5.960836 4.870497 4.546435 7.015823 4.952566 21 C 4.891669 3.484886 3.770938 5.942635 3.298916 22 H 4.895541 3.055921 3.521196 5.860291 2.598489 23 H 5.960938 4.546287 4.870243 7.015907 4.236608 6 7 8 9 10 6 H 0.000000 7 H 3.876141 0.000000 8 O 2.064630 2.083569 0.000000 9 O 3.321194 2.083567 2.333839 0.000000 10 C 4.294707 2.970212 3.808553 3.330445 0.000000 11 C 4.337770 3.908812 4.379469 3.542131 1.341224 12 C 3.251951 3.908346 3.541869 4.379191 2.440011 13 C 3.768955 2.969859 3.330433 3.808195 1.461921 14 H 5.046339 2.759253 4.158314 3.401072 1.087744 15 H 5.113890 4.425914 5.095237 3.774552 2.126757 16 H 3.405453 4.425148 3.774022 5.094791 3.443940 17 H 4.284275 2.758554 3.400978 4.157709 2.183464 18 C 3.298952 4.813843 4.243491 4.648601 2.918437 19 H 2.598723 5.051195 4.026564 4.639558 3.705340 20 H 4.236809 5.812419 5.269572 5.749958 3.689801 21 C 3.918710 4.813943 4.648472 4.243571 2.502280 22 H 3.653461 5.051013 4.639011 4.026416 3.225172 23 H 4.952144 5.812671 5.749870 5.269658 3.209480 11 12 13 14 15 11 C 0.000000 12 C 2.841997 0.000000 13 C 2.440011 1.341224 0.000000 14 H 2.127661 3.390417 2.183463 0.000000 15 H 1.088767 3.930633 3.443940 2.490802 0.000000 16 H 3.930633 1.088767 2.126758 4.302331 5.019168 17 H 3.390417 2.127660 1.087744 2.451793 4.302331 18 C 2.575838 1.499823 2.502279 4.004326 3.542811 19 H 3.318524 2.131978 3.225323 4.766776 4.205627 20 H 3.312608 2.128144 3.209321 4.750475 4.205074 21 C 1.499824 2.575839 2.918440 3.500185 2.192363 22 H 2.131961 3.318306 3.705092 4.140226 2.503215 23 H 2.128164 3.312830 3.690060 4.124184 2.510172 16 17 18 19 20 16 H 0.000000 17 H 2.490801 0.000000 18 C 2.192364 3.500183 0.000000 19 H 2.503099 4.140358 1.109691 0.000000 20 H 2.510291 4.124041 1.111105 1.767483 0.000000 21 C 3.542811 4.004329 1.543095 2.177731 2.175773 22 H 4.205376 4.766481 2.177736 2.275367 2.878323 23 H 4.205325 4.750781 2.175767 2.878085 2.267795 21 22 23 21 C 0.000000 22 H 1.109693 0.000000 23 H 1.111102 1.767482 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): 1.7602426 0.8288090 0.7984286 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.7482627740 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000383 0.000000 0.000196 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556005968419E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.49D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.14D-07 Max=3.88D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.68D-08 Max=6.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228693 -0.000000025 -0.000053611 2 6 0.000563922 -0.000000136 -0.000314287 3 6 0.000563836 0.000000048 -0.000314242 4 1 0.000009679 0.000000000 0.000019945 5 1 0.000056697 0.000001099 -0.000032032 6 1 0.000056679 -0.000001104 -0.000032026 7 1 0.000000776 -0.000000003 -0.000024597 8 8 0.000543654 -0.000006196 -0.000252776 9 8 0.000543826 0.000006121 -0.000252836 10 6 -0.000422345 0.000000348 0.000216646 11 6 -0.000408047 -0.000000494 0.000204170 12 6 -0.000407938 0.000000555 0.000204095 13 6 -0.000422108 -0.000000278 0.000216462 14 1 -0.000038608 0.000000244 0.000020208 15 1 -0.000036782 0.000000206 0.000018983 16 1 -0.000036747 -0.000000197 0.000018955 17 1 -0.000038543 -0.000000234 0.000020166 18 6 -0.000330874 0.000000565 0.000148100 19 1 -0.000021058 -0.000000619 0.000015924 20 1 -0.000026907 0.000000101 0.000004710 21 6 -0.000330156 -0.000000548 0.000147579 22 1 -0.000020861 0.000000712 0.000015946 23 1 -0.000026788 -0.000000165 0.000004519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563922 RMS 0.000199865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005747226 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.54041 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.466239 -0.000149 0.353384 2 6 0 1.094232 -0.672573 -1.350931 3 6 0 1.094296 0.672842 -1.350760 4 1 0 3.557718 -0.000188 0.244875 5 1 0 0.622491 -1.449619 -1.910062 6 1 0 0.622627 1.450073 -1.909692 7 1 0 2.071966 -0.000260 1.378378 8 8 0 1.936347 1.166874 -0.342269 9 8 0 1.936232 -1.166943 -0.342564 10 6 0 -0.812844 -0.731367 1.524982 11 6 0 -1.491521 -1.421031 0.596217 12 6 0 -1.490999 1.420955 0.596979 13 6 0 -0.812533 0.730544 1.525343 14 1 0 -0.234682 -1.226545 2.301968 15 1 0 -1.492132 -2.509627 0.576562 16 1 0 -1.491144 2.509560 0.577858 17 1 0 -0.234093 1.225094 2.302522 18 6 0 -2.303505 0.771944 -0.483770 19 1 0 -1.942491 1.138287 -1.467112 20 1 0 -3.350298 1.134442 -0.398229 21 6 0 -2.303594 -0.771143 -0.484331 22 1 0 -1.942259 -1.136819 -1.467807 23 1 0 -3.350459 -1.133575 -0.399439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288940 0.000000 3 C 2.288941 1.345415 0.000000 4 H 1.096859 3.011222 3.011223 0.000000 5 H 3.259380 1.067224 2.245052 3.919204 0.000000 6 H 3.259381 2.245051 1.067223 3.919206 2.899692 7 H 1.098209 2.976087 2.976087 1.868766 3.874978 8 O 1.458308 2.260558 1.403628 2.082215 3.321178 9 O 1.458308 1.403627 2.260558 2.082215 2.064672 10 C 3.558048 3.451270 3.725436 4.612495 3.791516 11 C 4.212095 3.322303 3.855059 5.257096 3.278918 12 C 4.211723 3.854949 3.322215 5.256726 4.358014 13 C 3.557772 3.725243 3.451274 4.612229 4.314441 14 H 3.549085 3.926393 4.326231 4.485296 4.304149 15 H 4.692120 3.712044 4.531257 5.648741 3.431989 16 H 4.691472 4.531045 3.711819 5.648073 5.131500 17 H 3.548542 4.325887 3.926330 4.484759 5.062972 18 C 4.903816 3.792521 3.508069 5.956597 3.940952 19 H 4.903789 3.537569 3.074451 5.871909 3.670503 20 H 5.973635 4.891501 4.568895 7.030053 4.974541 21 C 4.903826 3.507981 3.792288 5.956601 3.324908 22 H 4.903429 3.073998 3.536841 5.871538 2.621331 23 H 5.973724 4.568713 4.891217 7.030122 4.262183 6 7 8 9 10 6 H 0.000000 7 H 3.874978 0.000000 8 O 2.064673 2.083559 0.000000 9 O 3.321178 2.083558 2.333817 0.000000 10 C 4.314654 2.979620 3.827269 3.351846 0.000000 11 C 4.358032 3.915202 4.396395 3.563055 1.341210 12 C 3.278972 3.914736 3.562786 4.396120 2.439994 13 C 3.791684 2.979263 3.351820 3.826909 1.461910 14 H 5.063333 2.770815 4.175381 3.421983 1.087741 15 H 5.131558 4.431999 5.110320 3.794900 2.126767 16 H 3.431974 4.431228 3.794355 5.109869 3.443943 17 H 4.304338 2.770098 3.421859 4.174761 2.183405 18 C 3.324960 4.817535 4.260556 4.664182 2.918407 19 H 2.621624 5.050640 4.038746 4.650073 3.704637 20 H 4.262426 5.817630 5.287040 5.766009 3.690346 21 C 3.940587 4.817621 4.664032 4.260620 2.502250 22 H 3.669593 5.050400 4.649454 4.038536 3.224400 23 H 4.974084 5.817880 5.765904 5.287102 3.210087 11 12 13 14 15 11 C 0.000000 12 C 2.841987 0.000000 13 C 2.439995 1.341210 0.000000 14 H 2.127688 3.390365 2.183404 0.000000 15 H 1.088773 3.930635 3.443943 2.490884 0.000000 16 H 3.930635 1.088773 2.126768 4.302294 5.019187 17 H 3.390366 2.127687 1.087741 2.451639 4.302294 18 C 2.575817 1.499800 2.502248 4.004288 3.542787 19 H 3.318255 2.131717 3.224569 4.766026 4.205556 20 H 3.312766 2.128267 3.209909 4.751040 4.205025 21 C 1.499801 2.575818 2.918410 3.500179 2.192326 22 H 2.131698 3.318009 3.704358 4.139453 2.503330 23 H 2.128289 3.313015 3.690636 4.124841 2.509876 16 17 18 19 20 16 H 0.000000 17 H 2.490883 0.000000 18 C 2.192326 3.500176 0.000000 19 H 2.503199 4.139601 1.109730 0.000000 20 H 2.510010 4.124682 1.111079 1.767611 0.000000 21 C 3.542786 4.004291 1.543087 2.177654 2.175834 22 H 4.205274 4.765694 2.177660 2.275107 2.878401 23 H 4.205306 4.751384 2.175828 2.878135 2.268016 21 22 23 21 C 0.000000 22 H 1.109733 0.000000 23 H 1.111076 1.767611 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): 1.7573114 0.8213413 0.7920952 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2337859977 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000377 0.000000 0.000189 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557167899385E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.47D-06 Max=1.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.10D-07 Max=3.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.58D-08 Max=6.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205004 -0.000000023 -0.000052267 2 6 0.000492642 -0.000000167 -0.000272210 3 6 0.000492553 0.000000075 -0.000272165 4 1 0.000008437 0.000000001 0.000015800 5 1 0.000049771 0.000001092 -0.000027507 6 1 0.000049749 -0.000001097 -0.000027500 7 1 0.000002555 -0.000000004 -0.000021829 8 8 0.000471496 -0.000005606 -0.000217871 9 8 0.000471694 0.000005532 -0.000217951 10 6 -0.000370255 0.000000250 0.000189578 11 6 -0.000355386 -0.000000400 0.000176778 12 6 -0.000355190 0.000000461 0.000176651 13 6 -0.000369947 -0.000000181 0.000189342 14 1 -0.000033870 0.000000197 0.000017640 15 1 -0.000031857 0.000000191 0.000016313 16 1 -0.000031806 -0.000000179 0.000016276 17 1 -0.000033790 -0.000000186 0.000017590 18 6 -0.000289237 0.000000564 0.000128876 19 1 -0.000018835 -0.000000514 0.000013882 20 1 -0.000023425 0.000000034 0.000004304 21 6 -0.000288413 -0.000000557 0.000128274 22 1 -0.000018605 0.000000623 0.000013915 23 1 -0.000023284 -0.000000107 0.000004079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492642 RMS 0.000174189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005930598 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.79830 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.471926 -0.000149 0.351969 2 6 0 1.107492 -0.672578 -1.358385 3 6 0 1.107554 0.672844 -1.358213 4 1 0 3.563977 -0.000187 0.249612 5 1 0 0.637969 -1.449577 -1.919471 6 1 0 0.638097 1.450028 -1.919096 7 1 0 2.071738 -0.000262 1.374709 8 8 0 1.945904 1.166864 -0.346676 9 8 0 1.945793 -1.166934 -0.346973 10 6 0 -0.822892 -0.731361 1.530083 11 6 0 -1.501116 -1.421025 0.601006 12 6 0 -1.500587 1.420951 0.601762 13 6 0 -0.822570 0.730540 1.530436 14 1 0 -0.245617 -1.226469 2.307769 15 1 0 -1.502370 -2.509634 0.581801 16 1 0 -1.501361 2.509569 0.583080 17 1 0 -0.244999 1.225020 2.308301 18 6 0 -2.311359 0.771941 -0.480261 19 1 0 -1.948239 1.138186 -1.462907 20 1 0 -3.358259 1.134527 -0.396747 21 6 0 -2.311422 -0.771139 -0.480841 22 1 0 -1.947915 -1.136682 -1.463608 23 1 0 -3.358386 -1.133694 -0.398043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288919 0.000000 3 C 2.288920 1.345422 0.000000 4 H 1.096838 3.011990 3.011991 0.000000 5 H 3.259398 1.067237 2.245037 3.920098 0.000000 6 H 3.259399 2.245036 1.067237 3.920101 2.899605 7 H 1.098247 2.975161 2.975161 1.868855 3.873993 8 O 1.458330 2.260539 1.403600 2.082242 3.321165 9 O 1.458329 1.403599 2.260539 2.082242 2.064712 10 C 3.574695 3.474635 3.747088 4.628049 3.814364 11 C 4.226816 3.347271 3.876595 5.272327 3.305950 12 C 4.226438 3.876483 3.347173 5.271950 4.378352 13 C 3.574408 3.746888 3.474623 4.627772 4.334506 14 H 3.565677 3.946946 4.344869 4.500309 4.324356 15 H 4.705886 3.735033 4.550112 5.663527 3.458487 16 H 4.705221 4.549886 3.734784 5.662838 5.149206 17 H 3.565102 4.344502 3.946850 4.499737 5.080074 18 C 4.916152 3.813959 3.531230 5.970634 3.962954 19 H 4.911969 3.553489 3.092794 5.883294 3.686928 20 H 5.986579 4.912567 4.591411 7.044339 4.996611 21 C 4.916138 3.531115 3.813694 5.970615 3.350947 22 H 4.911519 3.092245 3.552658 5.882831 2.644336 23 H 5.986650 4.591182 4.912243 7.044388 4.287818 6 7 8 9 10 6 H 0.000000 7 H 3.873993 0.000000 8 O 2.064714 2.083551 0.000000 9 O 3.321164 2.083549 2.333798 0.000000 10 C 4.334719 2.989570 3.845999 3.373230 0.000000 11 C 4.378367 3.922050 4.413300 3.583910 1.341198 12 C 3.305986 3.921582 3.583629 4.413025 2.439979 13 C 3.814510 2.989204 3.373185 3.845635 1.461901 14 H 5.080451 2.782862 4.192479 3.442888 1.087738 15 H 5.149272 4.438457 5.125358 3.815139 2.126778 16 H 3.458438 4.437676 3.814569 5.124895 3.443946 17 H 4.324509 2.782118 3.442723 4.191837 2.183348 18 C 3.351021 4.821696 4.277627 4.679781 2.918379 19 H 2.644710 5.050579 4.051067 4.660727 3.703998 20 H 4.288118 5.823287 5.304498 5.782056 3.690840 21 C 3.962553 4.821764 4.679602 4.277670 2.502223 22 H 3.685919 5.050258 4.660009 4.050772 3.223686 23 H 4.996109 5.823536 5.781928 5.304529 3.210650 11 12 13 14 15 11 C 0.000000 12 C 2.841977 0.000000 13 C 2.439980 1.341198 0.000000 14 H 2.127715 3.390316 2.183347 0.000000 15 H 1.088778 3.930636 3.443946 2.490965 0.000000 16 H 3.930635 1.088779 2.126778 4.302258 5.019203 17 H 3.390316 2.127714 1.087737 2.451489 4.302258 18 C 2.575798 1.499779 2.502221 4.004254 3.542764 19 H 3.318014 2.131479 3.223881 4.765345 4.205498 20 H 3.312905 2.128381 3.210446 4.751553 4.204972 21 C 1.499780 2.575799 2.918382 3.500175 2.192290 22 H 2.131457 3.317731 3.703676 4.138740 2.503438 23 H 2.128405 3.313191 3.691174 4.125452 2.509602 16 17 18 19 20 16 H 0.000000 17 H 2.490964 0.000000 18 C 2.192291 3.500172 0.000000 19 H 2.503289 4.138910 1.109767 0.000000 20 H 2.509755 4.125271 1.111055 1.767729 0.000000 21 C 3.542763 4.004256 1.543080 2.177585 2.175891 22 H 4.205174 4.764961 2.177591 2.274867 2.878481 23 H 4.205295 4.751948 2.175884 2.878174 2.268222 21 22 23 21 C 0.000000 22 H 1.109770 0.000000 23 H 1.111051 1.767729 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): 1.7544557 0.8139496 0.7857943 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7223362467 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000372 0.000000 0.000184 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558178161097E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.46D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.06D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.49D-08 Max=6.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181528 -0.000000023 -0.000049304 2 6 0.000428275 -0.000000193 -0.000234577 3 6 0.000428170 0.000000096 -0.000234522 4 1 0.000007096 0.000000002 0.000012540 5 1 0.000043528 0.000001094 -0.000023461 6 1 0.000043503 -0.000001099 -0.000023454 7 1 0.000003674 -0.000000005 -0.000019370 8 8 0.000406495 -0.000005145 -0.000186863 9 8 0.000406721 0.000005072 -0.000186958 10 6 -0.000322206 0.000000165 0.000164579 11 6 -0.000307659 -0.000000324 0.000152152 12 6 -0.000307365 0.000000387 0.000151970 13 6 -0.000321799 -0.000000096 0.000164273 14 1 -0.000029480 0.000000155 0.000015261 15 1 -0.000027437 0.000000176 0.000013944 16 1 -0.000027364 -0.000000162 0.000013891 17 1 -0.000029379 -0.000000142 0.000015199 18 6 -0.000251737 0.000000546 0.000111811 19 1 -0.000016816 -0.000000418 0.000012041 20 1 -0.000020309 -0.000000021 0.000003968 21 6 -0.000250765 -0.000000551 0.000111098 22 1 -0.000016541 0.000000551 0.000012088 23 1 -0.000020134 -0.000000066 0.000003696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428275 RMS 0.000150935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006223176 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.05619 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.477727 -0.000150 0.350457 2 6 0 1.120782 -0.672583 -1.365818 3 6 0 1.120840 0.672846 -1.365644 4 1 0 3.570296 -0.000186 0.253978 5 1 0 0.653505 -1.449539 -1.928861 6 1 0 0.653622 1.449986 -1.928482 7 1 0 2.071912 -0.000264 1.371013 8 8 0 1.955418 1.166855 -0.351027 9 8 0 1.955314 -1.166927 -0.351326 10 6 0 -0.832967 -0.731355 1.535185 11 6 0 -1.510697 -1.421019 0.605761 12 6 0 -1.510157 1.420947 0.606508 13 6 0 -0.832630 0.730537 1.535526 14 1 0 -0.256575 -1.226395 2.313564 15 1 0 -1.512543 -2.509639 0.586968 16 1 0 -1.511501 2.509576 0.588222 17 1 0 -0.255914 1.224949 2.314063 18 6 0 -2.319254 0.771939 -0.476743 19 1 0 -1.954138 1.138101 -1.458718 20 1 0 -3.366257 1.134598 -0.395160 21 6 0 -2.319281 -0.771135 -0.477349 22 1 0 -1.953683 -1.136546 -1.459429 23 1 0 -3.366336 -1.133813 -0.396578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288901 0.000000 3 C 2.288901 1.345429 0.000000 4 H 1.096820 3.012636 3.012637 0.000000 5 H 3.259418 1.067251 2.245024 3.920852 0.000000 6 H 3.259419 2.245023 1.067251 3.920856 2.899525 7 H 1.098281 2.974375 2.974375 1.868936 3.873169 8 O 1.458350 2.260521 1.403572 2.082269 3.321153 9 O 1.458350 1.403572 2.260521 2.082269 2.064750 10 C 3.591510 3.498058 3.768813 4.643794 3.837317 11 C 4.241648 3.372234 3.898166 5.287628 3.333000 12 C 4.241262 3.898048 3.372119 5.287239 4.398774 13 C 3.591206 3.768603 3.498023 4.643499 4.354688 14 H 3.582440 3.967578 4.363595 4.515576 4.344676 15 H 4.719717 3.757998 4.568984 5.678335 3.484964 16 H 4.719026 4.568734 3.757711 5.677613 5.166967 17 H 3.581817 4.363193 3.967432 4.514952 5.097287 18 C 4.928632 3.835486 3.554464 5.984725 3.985086 19 H 4.920382 3.569641 3.111368 5.894777 3.703608 20 H 5.999646 4.933721 4.614011 7.058675 5.018813 21 C 4.928587 3.554311 3.835177 5.984674 3.377066 22 H 4.919804 3.110684 3.568667 5.894185 2.667537 23 H 5.999694 4.613718 4.933341 7.058697 4.313548 6 7 8 9 10 6 H 0.000000 7 H 3.873168 0.000000 8 O 2.064752 2.083544 0.000000 9 O 3.321153 2.083542 2.333782 0.000000 10 C 4.354903 2.999961 3.864724 3.394578 0.000000 11 C 4.398788 3.929280 4.430180 3.604693 1.341187 12 C 3.333010 3.928807 3.604393 4.429902 2.439965 13 C 3.837434 2.999583 3.394506 3.864352 1.461892 14 H 5.097688 2.795291 4.209584 3.463760 1.087734 15 H 5.167048 4.445222 5.140350 3.835271 2.126789 16 H 3.484866 4.444425 3.834661 5.139867 3.443949 17 H 4.344777 2.794506 3.463534 4.208907 2.183293 18 C 3.377172 4.826266 4.294717 4.695409 2.918355 19 H 2.668026 5.050973 4.063550 4.671540 3.703423 20 H 4.313928 5.829319 5.321957 5.798109 3.691283 21 C 3.984635 4.826309 4.695191 4.294729 2.502199 22 H 3.702459 5.050539 4.670683 4.063135 3.223025 23 H 5.018248 5.829567 5.797950 5.321946 3.211174 11 12 13 14 15 11 C 0.000000 12 C 2.841966 0.000000 13 C 2.439966 1.341187 0.000000 14 H 2.127743 3.390269 2.183292 0.000000 15 H 1.088783 3.930635 3.443949 2.491044 0.000000 16 H 3.930635 1.088784 2.126789 4.302223 5.019215 17 H 3.390269 2.127742 1.087734 2.451343 4.302222 18 C 2.575781 1.499761 2.502197 4.004222 3.542742 19 H 3.317802 2.131263 3.223258 4.764732 4.205454 20 H 3.313024 2.128484 3.210932 4.752010 4.204914 21 C 1.499761 2.575782 2.918358 3.500173 2.192258 22 H 2.131236 3.317466 3.703041 4.138081 2.503543 23 H 2.128513 3.313364 3.691679 4.126021 2.509345 16 17 18 19 20 16 H 0.000000 17 H 2.491043 0.000000 18 C 2.192258 3.500170 0.000000 19 H 2.503365 4.138283 1.109802 0.000000 20 H 2.509527 4.125808 1.111032 1.767837 0.000000 21 C 3.542741 4.004225 1.543074 2.177521 2.175944 22 H 4.205069 4.764275 2.177529 2.274647 2.878564 23 H 4.205297 4.752479 2.175936 2.878200 2.268411 21 22 23 21 C 0.000000 22 H 1.109806 0.000000 23 H 1.111028 1.767838 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): 1.7516747 0.8066356 0.7795291 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2140857126 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000368 0.000000 0.000179 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559051213706E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.40D-08 Max=6.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158632 -0.000000024 -0.000045220 2 6 0.000370330 -0.000000214 -0.000200989 3 6 0.000370217 0.000000110 -0.000200926 4 1 0.000005685 0.000000004 0.000009993 5 1 0.000037925 0.000001108 -0.000019850 6 1 0.000037896 -0.000001110 -0.000019841 7 1 0.000004287 -0.000000007 -0.000017209 8 8 0.000348021 -0.000004800 -0.000159317 9 8 0.000348289 0.000004723 -0.000159433 10 6 -0.000278069 0.000000099 0.000141603 11 6 -0.000264549 -0.000000264 0.000130086 12 6 -0.000264120 0.000000331 0.000129827 13 6 -0.000277539 -0.000000029 0.000141206 14 1 -0.000025432 0.000000117 0.000013069 15 1 -0.000023478 0.000000160 0.000011842 16 1 -0.000023378 -0.000000142 0.000011773 17 1 -0.000025301 -0.000000101 0.000012992 18 6 -0.000218059 0.000000513 0.000096696 19 1 -0.000014991 -0.000000328 0.000010377 20 1 -0.000017533 -0.000000066 0.000003696 21 6 -0.000216873 -0.000000535 0.000095821 22 1 -0.000014653 0.000000493 0.000010447 23 1 -0.000017310 -0.000000038 0.000003356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370330 RMS 0.000129929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006659563 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.31408 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.483608 -0.000151 0.348875 2 6 0 1.134114 -0.672589 -1.373243 3 6 0 1.134167 0.672847 -1.373066 4 1 0 3.576647 -0.000183 0.258056 5 1 0 0.669121 -1.449505 -1.938255 6 1 0 0.669225 1.449947 -1.937867 7 1 0 2.072398 -0.000268 1.367301 8 8 0 1.964888 1.166847 -0.355320 9 8 0 1.964791 -1.166922 -0.355623 10 6 0 -0.843052 -0.731349 1.540273 11 6 0 -1.520263 -1.421013 0.610483 12 6 0 -1.519704 1.420943 0.611215 13 6 0 -0.842691 0.730534 1.540596 14 1 0 -0.267529 -1.226323 2.319331 15 1 0 -1.522655 -2.509643 0.592069 16 1 0 -1.521561 2.509582 0.593282 17 1 0 -0.266802 1.224881 2.319782 18 6 0 -2.327207 0.771938 -0.473201 19 1 0 -1.960225 1.138036 -1.454542 20 1 0 -3.374309 1.134651 -0.393432 21 6 0 -2.327181 -0.771131 -0.473846 22 1 0 -1.959576 -1.136409 -1.455264 23 1 0 -3.374319 -1.133935 -0.395029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288885 0.000000 3 C 2.288886 1.345436 0.000000 4 H 1.096806 3.013176 3.013177 0.000000 5 H 3.259440 1.067266 2.245013 3.921482 0.000000 6 H 3.259442 2.245012 1.067265 3.921487 2.899452 7 H 1.098311 2.973714 2.973714 1.869008 3.872489 8 O 1.458370 2.260503 1.403545 2.082296 3.321143 9 O 1.458370 1.403545 2.260503 2.082297 2.064785 10 C 3.608427 3.521535 3.790607 4.659659 3.860384 11 C 4.256556 3.397208 3.919785 5.302966 3.360100 12 C 4.256153 3.919656 3.397065 5.302558 4.419301 13 C 3.608097 3.790378 3.521465 4.659335 4.374991 14 H 3.599299 3.988274 4.382396 4.531000 4.365107 15 H 4.733586 3.780958 4.587886 5.693139 3.511454 16 H 4.732850 4.587596 3.780609 5.692365 5.184798 17 H 3.598601 4.381939 3.988055 4.530298 5.114603 18 C 4.941242 3.857134 3.577805 5.998867 4.007390 19 H 4.929040 3.586071 3.130224 5.906394 3.720592 20 H 6.012819 4.955000 4.636734 7.073053 5.041197 21 C 4.941151 3.577596 3.856761 5.998769 3.403309 22 H 4.928274 3.129341 3.584886 5.905611 2.690977 23 H 6.012834 4.636347 4.954540 7.073036 4.339416 6 7 8 9 10 6 H 0.000000 7 H 3.872487 0.000000 8 O 2.064787 2.083540 0.000000 9 O 3.321143 2.083538 2.333768 0.000000 10 C 4.375213 3.010689 3.883419 3.415864 0.000000 11 C 4.419316 3.936814 4.447029 3.625400 1.341178 12 C 3.360070 3.936331 3.625070 4.446743 2.439953 13 C 3.860460 3.010290 3.415752 3.883032 1.461884 14 H 5.115043 2.807994 4.226665 3.484561 1.087731 15 H 5.184907 4.452230 5.155296 3.855295 2.126800 16 H 3.511279 4.451403 3.854621 5.154779 3.443951 17 H 4.365132 2.807145 3.484247 4.225934 2.183239 18 C 3.403461 4.831178 4.311836 4.711078 2.918333 19 H 2.691635 5.051790 4.076227 4.682542 3.702916 20 H 4.339915 5.835653 5.339430 5.814177 3.691671 21 C 4.006869 4.831185 4.710803 4.311804 2.502178 22 H 3.719239 5.051189 4.681482 4.075635 3.222412 23 H 5.040540 5.835901 5.813974 5.339357 3.211663 11 12 13 14 15 11 C 0.000000 12 C 2.841956 0.000000 13 C 2.439953 1.341179 0.000000 14 H 2.127771 3.390224 2.183238 0.000000 15 H 1.088788 3.930634 3.443951 2.491122 0.000000 16 H 3.930633 1.088788 2.126800 4.302189 5.019225 17 H 3.390224 2.127770 1.087730 2.451203 4.302188 18 C 2.575765 1.499743 2.502176 4.004193 3.542721 19 H 3.317623 2.131067 3.222699 4.764193 4.205430 20 H 3.313118 2.128577 3.211365 4.752407 4.204844 21 C 1.499744 2.575766 2.918337 3.500173 2.192227 22 H 2.131034 3.317209 3.702443 4.137473 2.503646 23 H 2.128613 3.313537 3.692158 4.126552 2.509102 16 17 18 19 20 16 H 0.000000 17 H 2.491120 0.000000 18 C 2.192228 3.500170 0.000000 19 H 2.503427 4.137722 1.109835 0.000000 20 H 2.509326 4.126291 1.111011 1.767936 0.000000 21 C 3.542720 4.004196 1.543069 2.177462 2.175994 22 H 4.204955 4.763627 2.177472 2.274445 2.878658 23 H 4.205317 4.752986 2.175983 2.878208 2.268586 21 22 23 21 C 0.000000 22 H 1.109839 0.000000 23 H 1.111006 1.767937 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): 1.7489672 0.7994010 0.7733024 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7092059963 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000364 0.000000 0.000175 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559800478150E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.14D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.44D-06 Max=1.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.98D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.31D-08 Max=6.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136604 -0.000000026 -0.000040421 2 6 0.000318379 -0.000000233 -0.000171094 3 6 0.000318221 0.000000119 -0.000170997 4 1 0.000004228 0.000000005 0.000008019 5 1 0.000032921 0.000001135 -0.000016628 6 1 0.000032890 -0.000001135 -0.000016620 7 1 0.000004519 -0.000000010 -0.000015334 8 8 0.000295505 -0.000004564 -0.000134868 9 8 0.000295818 0.000004480 -0.000135010 10 6 -0.000237722 0.000000052 0.000120604 11 6 -0.000225746 -0.000000220 0.000110383 12 6 -0.000225130 0.000000295 0.000110017 13 6 -0.000237013 0.000000025 0.000120077 14 1 -0.000021718 0.000000084 0.000011066 15 1 -0.000019946 0.000000146 0.000009990 16 1 -0.000019810 -0.000000122 0.000009897 17 1 -0.000021543 -0.000000064 0.000010966 18 6 -0.000187919 0.000000460 0.000083350 19 1 -0.000013348 -0.000000237 0.000008871 20 1 -0.000015078 -0.000000104 0.000003481 21 6 -0.000186412 -0.000000508 0.000082234 22 1 -0.000012916 0.000000452 0.000008973 23 1 -0.000014782 -0.000000028 0.000003044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318379 RMS 0.000111009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007286625 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.57198 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.489528 -0.000152 0.347255 2 6 0 1.147509 -0.672595 -1.380674 3 6 0 1.147553 0.672848 -1.380493 4 1 0 3.582998 -0.000179 0.261933 5 1 0 0.684854 -1.449476 -1.947679 6 1 0 0.684937 1.449911 -1.947279 7 1 0 2.073102 -0.000274 1.363589 8 8 0 1.974305 1.166839 -0.359553 9 8 0 1.974221 -1.166917 -0.359863 10 6 0 -0.853123 -0.731343 1.545331 11 6 0 -1.529811 -1.421006 0.615171 12 6 0 -1.529220 1.420940 0.615880 13 6 0 -0.852723 0.730533 1.545626 14 1 0 -0.278445 -1.226253 2.325050 15 1 0 -1.532711 -2.509645 0.597107 16 1 0 -1.531530 2.509587 0.598255 17 1 0 -0.277614 1.224816 2.325423 18 6 0 -2.335240 0.771937 -0.469620 19 1 0 -1.966553 1.138000 -1.450369 20 1 0 -3.382437 1.134677 -0.391511 21 6 0 -2.335133 -0.771128 -0.470324 22 1 0 -1.965605 -1.136260 -1.451110 23 1 0 -3.382341 -1.134070 -0.393387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288872 0.000000 3 C 2.288873 1.345443 0.000000 4 H 1.096794 3.013621 3.013623 0.000000 5 H 3.259465 1.067280 2.245005 3.922000 0.000000 6 H 3.259466 2.245004 1.067280 3.922007 2.899387 7 H 1.098337 2.973167 2.973166 1.869073 3.871939 8 O 1.458390 2.260487 1.403519 2.082323 3.321135 9 O 1.458389 1.403519 2.260487 2.082324 2.064816 10 C 3.625375 3.545065 3.812468 4.675562 3.883581 11 C 4.271497 3.422216 3.941470 5.318303 3.387292 12 C 4.271065 3.941319 3.422026 5.317860 4.439959 13 C 3.625001 3.812208 3.544941 4.675193 4.395424 14 H 3.616168 4.009024 4.401262 4.546477 4.385656 15 H 4.747461 3.803939 4.606841 5.707911 3.538006 16 H 4.746652 4.606484 3.803491 5.707052 5.202722 17 H 3.615352 4.400716 4.008689 4.545650 5.132015 18 C 4.953967 3.878947 3.601300 6.013059 4.029925 19 H 4.937965 3.602845 3.149430 5.918188 3.737955 20 H 6.026075 4.976453 4.659634 7.087466 5.063828 21 C 4.953806 3.601005 3.878477 6.012890 3.429731 22 H 4.936908 3.148241 3.601335 5.917110 2.714703 23 H 6.026040 4.659102 4.975869 7.087390 4.365475 6 7 8 9 10 6 H 0.000000 7 H 3.871936 0.000000 8 O 2.064819 2.083538 0.000000 9 O 3.321134 2.083535 2.333757 0.000000 10 C 4.395660 3.021636 3.902055 3.437057 0.000000 11 C 4.439981 3.944564 4.463839 3.646024 1.341171 12 C 3.387199 3.944064 3.645645 4.463539 2.439941 13 C 3.883592 3.021203 3.436882 3.901642 1.461876 14 H 5.132519 2.820852 4.243685 3.505250 1.087727 15 H 5.202879 4.459409 5.170193 3.875214 2.126811 16 H 3.537709 4.458532 3.874436 5.169620 3.443955 17 H 4.385562 2.819900 3.504796 4.242865 2.183189 18 C 3.429956 4.836367 4.329001 4.726802 2.918313 19 H 2.715623 5.053003 4.089141 4.693777 3.702484 20 H 4.366156 5.842208 5.356934 5.830276 3.691994 21 C 4.029297 4.836319 4.726441 4.328901 2.502160 22 H 3.736286 5.052142 4.692404 4.088274 3.221837 23 H 5.063031 5.842457 5.830007 5.356767 3.212127 11 12 13 14 15 11 C 0.000000 12 C 2.841947 0.000000 13 C 2.439941 1.341171 0.000000 14 H 2.127799 3.390182 2.183188 0.000000 15 H 1.088792 3.930631 3.443955 2.491197 0.000000 16 H 3.930631 1.088792 2.126811 4.302156 5.019233 17 H 3.390182 2.127797 1.087727 2.451069 4.302156 18 C 2.575750 1.499728 2.502157 4.004166 3.542702 19 H 3.317486 2.130891 3.222209 4.763736 4.205436 20 H 3.313179 2.128660 3.211742 4.752732 4.204752 21 C 1.499729 2.575751 2.918317 3.500174 2.192198 22 H 2.130848 3.316948 3.701870 4.136905 2.503752 23 H 2.128706 3.313721 3.692625 4.127053 2.508867 16 17 18 19 20 16 H 0.000000 17 H 2.491195 0.000000 18 C 2.192199 3.500170 0.000000 19 H 2.503469 4.137228 1.109865 0.000000 20 H 2.509157 4.126716 1.110992 1.768027 0.000000 21 C 3.542701 4.004170 1.543064 2.177408 2.176040 22 H 4.204821 4.763002 2.177422 2.274260 2.878770 23 H 4.205364 4.753483 2.176026 2.878187 2.268748 21 22 23 21 C 0.000000 22 H 1.109871 0.000000 23 H 1.110986 1.768028 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): 1.7463325 0.7922481 0.7671174 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2078850290 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000362 0.000000 0.000171 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.560438419020E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.12D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.90D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.43D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.94D-07 Max=3.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.22D-08 Max=6.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115639 -0.000000033 -0.000035228 2 6 0.000271962 -0.000000258 -0.000144531 3 6 0.000271787 0.000000126 -0.000144420 4 1 0.000002736 0.000000006 0.000006504 5 1 0.000028483 0.000001182 -0.000013753 6 1 0.000028443 -0.000001177 -0.000013744 7 1 0.000004473 -0.000000013 -0.000013737 8 8 0.000248420 -0.000004440 -0.000113212 9 8 0.000248818 0.000004342 -0.000113402 10 6 -0.000201044 0.000000024 0.000101547 11 6 -0.000190967 -0.000000193 0.000092865 12 6 -0.000190081 0.000000280 0.000092350 13 6 -0.000200055 0.000000065 0.000100814 14 1 -0.000018333 0.000000057 0.000009252 15 1 -0.000016812 0.000000132 0.000008367 16 1 -0.000016620 -0.000000099 0.000008236 17 1 -0.000018089 -0.000000029 0.000009117 18 6 -0.000161070 0.000000388 0.000071621 19 1 -0.000011885 -0.000000141 0.000007503 20 1 -0.000012929 -0.000000140 0.000003328 21 6 -0.000159053 -0.000000478 0.000070129 22 1 -0.000011307 0.000000431 0.000007657 23 1 -0.000012517 -0.000000033 0.000002738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271962 RMS 0.000094024 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008181487 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.82987 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.495436 -0.000154 0.345635 2 6 0 1.160989 -0.672602 -1.388134 3 6 0 1.161022 0.672848 -1.387945 4 1 0 3.589306 -0.000173 0.265712 5 1 0 0.700748 -1.449451 -1.957170 6 1 0 0.700800 1.449877 -1.956753 7 1 0 2.073912 -0.000283 1.359890 8 8 0 1.983661 1.166832 -0.363720 9 8 0 1.983593 -1.166915 -0.364040 10 6 0 -0.863156 -0.731337 1.550345 11 6 0 -1.539342 -1.420999 0.619829 12 6 0 -1.538697 1.420938 0.620495 13 6 0 -0.862691 0.730533 1.550591 14 1 0 -0.289292 -1.226186 2.330696 15 1 0 -1.542724 -2.509646 0.602095 16 1 0 -1.541395 2.509592 0.603130 17 1 0 -0.288287 1.224756 2.330940 18 6 0 -2.343384 0.771936 -0.465974 19 1 0 -1.973207 1.138007 -1.446190 20 1 0 -3.390675 1.134662 -0.389318 21 6 0 -2.343144 -0.771124 -0.466775 22 1 0 -1.971764 -1.136083 -1.446960 23 1 0 -3.390405 -1.134233 -0.391655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288862 0.000000 3 C 2.288863 1.345450 0.000000 4 H 1.096786 3.013982 3.013984 0.000000 5 H 3.259491 1.067295 2.245000 3.922420 0.000000 6 H 3.259493 2.244998 1.067295 3.922430 2.899328 7 H 1.098361 2.972721 2.972721 1.869129 3.871505 8 O 1.458408 2.260471 1.403493 2.082350 3.321128 9 O 1.458407 1.403493 2.260472 2.082351 2.064845 10 C 3.642266 3.568651 3.834395 4.691407 3.906936 11 C 4.286423 3.447289 3.963246 5.333589 3.414635 12 C 4.285940 3.963054 3.447021 5.333089 4.460785 13 C 3.641818 3.834080 3.568436 4.690962 4.416000 14 H 3.632951 4.029822 4.420185 4.561884 4.406339 15 H 4.761308 3.826983 4.625880 5.722616 3.564690 16 H 4.760371 4.625405 3.826365 5.721614 5.220763 17 H 3.631936 4.419488 4.029294 4.560849 5.149511 18 C 4.966791 3.900987 3.625012 6.027299 4.052772 19 H 4.947203 3.620064 3.169095 5.930229 3.755805 20 H 6.039393 4.998148 4.682786 7.101905 5.086801 21 C 4.966514 3.624577 3.900358 6.027011 3.456398 22 H 4.945666 3.167399 3.618019 5.928662 2.738765 23 H 6.039276 4.682014 4.997362 7.101731 4.391780 6 7 8 9 10 6 H 0.000000 7 H 3.871500 0.000000 8 O 2.064848 2.083538 0.000000 9 O 3.321128 2.083536 2.333747 0.000000 10 C 4.416264 3.032669 3.920594 3.458118 0.000000 11 C 4.460823 3.952433 4.480601 3.666556 1.341164 12 C 3.414438 3.951900 3.666095 4.480270 2.439931 13 C 3.906842 3.032176 3.457840 3.920134 1.461870 14 H 5.150127 2.833732 4.260602 3.525779 1.087724 15 H 5.221007 4.466678 5.185044 3.895030 2.126822 16 H 3.564188 4.465714 3.894075 5.184367 3.443958 17 H 4.406050 2.832603 3.525095 4.259630 2.183141 18 C 3.456744 4.841756 4.346230 4.742601 2.918295 19 H 2.740119 5.054598 4.102362 4.705315 3.702146 20 H 4.392765 5.848892 5.374493 5.846423 3.692234 21 C 4.051972 4.841620 4.742102 4.346017 2.502143 22 H 3.753622 5.053310 4.703426 4.101039 3.221283 23 H 5.085776 5.849146 5.846047 5.374168 3.212580 11 12 13 14 15 11 C 0.000000 12 C 2.841937 0.000000 13 C 2.439931 1.341164 0.000000 14 H 2.127826 3.390142 2.183139 0.000000 15 H 1.088796 3.930629 3.443958 2.491269 0.000000 16 H 3.930627 1.088796 2.126822 4.302125 5.019238 17 H 3.390142 2.127824 1.087723 2.450942 4.302125 18 C 2.575736 1.499713 2.502139 4.004142 3.542684 19 H 3.317407 2.130736 3.221797 4.763386 4.205491 20 H 3.313188 2.128732 3.212051 4.752963 4.204617 21 C 1.499714 2.575737 2.918300 3.500176 2.192171 22 H 2.130676 3.316665 3.701298 4.136365 2.503872 23 H 2.128795 3.313935 3.693102 4.127535 2.508630 16 17 18 19 20 16 H 0.000000 17 H 2.491267 0.000000 18 C 2.192172 3.500171 0.000000 19 H 2.503482 4.136810 1.109893 0.000000 20 H 2.509029 4.127073 1.110975 1.768108 0.000000 21 C 3.542682 4.004146 1.543060 2.177358 2.176083 22 H 4.204644 4.762372 2.177377 2.274090 2.878923 23 H 4.205460 4.753997 2.176064 2.878119 2.268896 21 22 23 21 C 0.000000 22 H 1.109901 0.000000 23 H 1.110966 1.768110 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): 1.7437697 0.7851793 0.7609780 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7103557052 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000361 0.000000 0.000169 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.560976622139E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.09D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.73D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.42D-06 Max=1.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.90D-07 Max=3.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.14D-08 Max=5.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095869 -0.000000045 -0.000029896 2 6 0.000230729 -0.000000289 -0.000121011 3 6 0.000230494 0.000000132 -0.000120852 4 1 0.000001202 0.000000007 0.000005357 5 1 0.000024576 0.000001255 -0.000011179 6 1 0.000024526 -0.000001242 -0.000011171 7 1 0.000004232 -0.000000017 -0.000012425 8 8 0.000206296 -0.000004434 -0.000094104 9 8 0.000206813 0.000004309 -0.000094363 10 6 -0.000167917 0.000000020 0.000084399 11 6 -0.000159975 -0.000000177 0.000077392 12 6 -0.000158651 0.000000288 0.000076631 13 6 -0.000166472 0.000000089 0.000083327 14 1 -0.000015273 0.000000036 0.000007626 15 1 -0.000014050 0.000000122 0.000006956 16 1 -0.000013768 -0.000000074 0.000006767 17 1 -0.000014922 0.000000006 0.000007437 18 6 -0.000137316 0.000000289 0.000061414 19 1 -0.000010611 -0.000000024 0.000006251 20 1 -0.000011077 -0.000000183 0.000003252 21 6 -0.000134444 -0.000000450 0.000059290 22 1 -0.000009789 0.000000442 0.000006494 23 1 -0.000010471 -0.000000060 0.000002408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230729 RMS 0.000078841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009476440 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 11.08776 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.501270 -0.000157 0.344058 2 6 0 1.174589 -0.672611 -1.395649 3 6 0 1.174604 0.672846 -1.395449 4 1 0 3.595513 -0.000163 0.269511 5 1 0 0.716869 -1.449432 -1.966781 6 1 0 0.716871 1.449844 -1.966332 7 1 0 2.074692 -0.000298 1.356220 8 8 0 1.992936 1.166825 -0.367812 9 8 0 1.992897 -1.166915 -0.368148 10 6 0 -0.873125 -0.731329 1.555297 11 6 0 -1.548859 -1.420991 0.624460 12 6 0 -1.548114 1.420937 0.625049 13 6 0 -0.872542 0.730535 1.555455 14 1 0 -0.300041 -1.226120 2.336253 15 1 0 -1.552718 -2.509645 0.607053 16 1 0 -1.551119 2.509597 0.607884 17 1 0 -0.298723 1.224703 2.336265 18 6 0 -2.351688 0.771937 -0.462225 19 1 0 -1.980332 1.138092 -1.441992 20 1 0 -3.399079 1.134569 -0.386714 21 6 0 -2.351212 -0.771119 -0.463198 22 1 0 -1.978007 -1.135841 -1.442811 23 1 0 -3.398499 -1.134461 -0.389873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288855 0.000000 3 C 2.288855 1.345457 0.000000 4 H 1.096779 3.014269 3.014271 0.000000 5 H 3.259519 1.067310 2.244996 3.922751 0.000000 6 H 3.259522 2.244994 1.067311 3.922766 2.899276 7 H 1.098381 2.972368 2.972367 1.869179 3.871177 8 O 1.458427 2.260457 1.403467 2.082377 3.321122 9 O 1.458425 1.403467 2.260458 2.082378 2.064871 10 C 3.658997 3.592307 3.856398 4.707077 3.930495 11 C 4.301272 3.472476 3.985153 5.348767 3.442218 12 C 4.300694 3.984881 3.472066 5.348161 4.481824 13 C 3.658415 3.855980 3.591931 4.706494 4.436736 14 H 3.649544 4.050679 4.439172 4.577088 4.427197 15 H 4.775093 3.850157 4.645056 5.737222 3.591614 16 H 4.773922 4.644360 3.849230 5.735958 5.238949 17 H 3.648169 4.438201 4.049806 4.575680 5.167072 18 C 4.979701 3.923344 3.649036 6.041587 4.076053 19 H 4.956848 3.637901 3.189395 5.942635 3.774331 20 H 6.052747 5.020188 4.706306 7.116359 5.110254 21 C 4.979220 3.648349 3.922437 6.041091 3.483388 22 H 4.954452 3.186796 3.634907 5.940196 2.763193 23 H 6.052485 4.705107 5.019046 7.116012 4.418382 6 7 8 9 10 6 H 0.000000 7 H 3.871168 0.000000 8 O 2.064875 2.083541 0.000000 9 O 3.321123 2.083538 2.333740 0.000000 10 C 4.437057 3.043627 3.938990 3.479003 0.000000 11 C 4.481900 3.960299 4.497300 3.686985 1.341159 12 C 3.441838 3.959702 3.686377 4.496907 2.439922 13 C 3.930219 3.043025 3.478544 3.938439 1.461864 14 H 5.167894 2.846483 4.277370 3.546104 1.087720 15 H 5.239360 4.473944 5.199851 3.914757 2.126833 16 H 3.590745 4.472817 3.913483 5.198983 3.443961 17 H 4.426563 2.845034 3.545008 4.276121 2.183096 18 C 3.483956 4.847260 4.363555 4.758510 2.918279 19 H 2.765326 5.056594 4.116011 4.717281 3.701943 20 H 4.419914 5.855588 5.392144 5.862642 3.692347 21 C 4.074951 4.846966 4.757767 4.363138 2.502128 22 H 3.771234 5.054543 4.714476 4.113872 3.220721 23 H 5.108828 5.855851 5.862079 5.391537 3.213054 11 12 13 14 15 11 C 0.000000 12 C 2.841928 0.000000 13 C 2.439922 1.341159 0.000000 14 H 2.127852 3.390105 2.183094 0.000000 15 H 1.088800 3.930625 3.443961 2.491338 0.000000 16 H 3.930624 1.088800 2.126833 4.302097 5.019242 17 H 3.390104 2.127850 1.087720 2.450823 4.302096 18 C 2.575723 1.499699 2.502123 4.004119 3.542667 19 H 3.317424 2.130604 3.221489 4.763193 4.205642 20 H 3.313106 2.128789 3.212266 4.753045 4.204393 21 C 1.499701 2.575725 2.918285 3.500179 2.192145 22 H 2.130514 3.316318 3.700677 4.135824 2.504027 23 H 2.128882 3.314219 3.693639 4.128027 2.508366 16 17 18 19 20 16 H 0.000000 17 H 2.491335 0.000000 18 C 2.192147 3.500173 0.000000 19 H 2.503446 4.136488 1.109918 0.000000 20 H 2.508960 4.127341 1.110960 1.768182 0.000000 21 C 3.542664 4.004124 1.543056 2.177310 2.176126 22 H 4.204379 4.761678 2.177338 2.273935 2.879158 23 H 4.205650 4.754586 2.176097 2.877959 2.269033 21 22 23 21 C 0.000000 22 H 1.109931 0.000000 23 H 1.110947 1.768185 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): 1.7412774 0.7781987 0.7548894 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.2169471484 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000360 0.000000 0.000167 Rot= 1.000000 -0.000001 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.561425872747E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.07D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.87D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.06D-08 Max=5.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077350 -0.000000074 -0.000024633 2 6 0.000194315 -0.000000333 -0.000100239 3 6 0.000194001 0.000000131 -0.000100004 4 1 -0.000000399 0.000000010 0.000004503 5 1 0.000021184 0.000001368 -0.000008859 6 1 0.000021112 -0.000001337 -0.000008852 7 1 0.000003870 -0.000000028 -0.000011418 8 8 0.000168675 -0.000004571 -0.000077336 9 8 0.000169401 0.000004399 -0.000077704 10 6 -0.000138280 0.000000042 0.000069168 11 6 -0.000132580 -0.000000170 0.000063856 12 6 -0.000130479 0.000000327 0.000062657 13 6 -0.000136043 0.000000109 0.000067501 14 1 -0.000012556 0.000000024 0.000006201 15 1 -0.000011652 0.000000117 0.000005753 16 1 -0.000011205 -0.000000045 0.000005455 17 1 -0.000012003 0.000000040 0.000005909 18 6 -0.000116579 0.000000151 0.000052707 19 1 -0.000009566 0.000000132 0.000005101 20 1 -0.000009527 -0.000000252 0.000003296 21 6 -0.000112160 -0.000000434 0.000049447 22 1 -0.000008305 0.000000514 0.000005496 23 1 -0.000008573 -0.000000119 0.000001994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194315 RMS 0.000065334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011402860 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 11.34565 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.506940 -0.000163 0.342582 2 6 0 1.188356 -0.672623 -1.403261 3 6 0 1.188339 0.672841 -1.403040 4 1 0 3.601537 -0.000145 0.273485 5 1 0 0.733309 -1.449420 -1.976587 6 1 0 0.733222 1.449810 -1.976080 7 1 0 2.075264 -0.000327 1.352600 8 8 0 2.002100 1.166816 -0.371811 9 8 0 2.002110 -1.166918 -0.372179 10 6 0 -0.883010 -0.731317 1.560180 11 6 0 -1.558377 -1.420980 0.629084 12 6 0 -1.557429 1.420938 0.629517 13 6 0 -0.882192 0.730541 1.560162 14 1 0 -0.310696 -1.226053 2.341730 15 1 0 -1.562756 -2.509641 0.612036 16 1 0 -1.560619 2.509604 0.612459 17 1 0 -0.308757 1.224659 2.341281 18 6 0 -2.360242 0.771939 -0.458302 19 1 0 -1.988224 1.138341 -1.437749 20 1 0 -3.407754 1.134314 -0.383417 21 6 0 -2.359301 -0.771113 -0.459613 22 1 0 -1.984156 -1.135448 -1.438664 23 1 0 -3.406566 -1.134840 -0.388201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288850 0.000000 3 C 2.288851 1.345464 0.000000 4 H 1.096775 3.014489 3.014493 0.000000 5 H 3.259549 1.067326 2.244994 3.923004 0.000000 6 H 3.259553 2.244992 1.067327 3.923027 2.899230 7 H 1.098400 2.972096 2.972094 1.869224 3.870943 8 O 1.458445 2.260443 1.403442 2.082403 3.321118 9 O 1.458443 1.403443 2.260444 2.082405 2.064894 10 C 3.675445 3.616073 3.878507 4.722431 3.954349 11 C 4.315971 3.497857 4.007251 5.363761 3.470181 12 C 4.315201 4.006809 3.497167 5.362943 4.503134 13 C 3.674595 3.877875 3.615382 4.721574 4.457653 14 H 3.665853 4.071658 4.458273 4.591955 4.448337 15 H 4.788791 3.873587 4.664466 5.751705 3.618971 16 H 4.787149 4.663320 3.872041 5.749921 5.257293 17 H 3.663760 4.456750 4.070103 4.589806 5.184649 18 C 4.992697 3.946170 3.673524 6.055942 4.099961 19 H 4.967119 3.656698 3.210676 5.955661 3.793889 20 H 6.066113 5.042751 4.730397 7.130826 5.134421 21 C 4.991812 3.672335 3.944719 6.055033 3.510776 22 H 4.963029 3.206290 3.651835 5.951498 2.787930 23 H 6.065566 4.728351 5.040908 7.130138 4.445278 6 7 8 9 10 6 H 0.000000 7 H 3.870928 0.000000 8 O 2.064900 2.083548 0.000000 9 O 3.321120 2.083542 2.333734 0.000000 10 C 4.458099 3.054311 3.957190 3.499668 0.000000 11 C 4.503303 3.968006 4.513919 3.707309 1.341154 12 C 3.469445 3.967279 3.706411 4.513392 2.439914 13 C 3.953721 3.053489 3.498856 3.956449 1.461859 14 H 5.185893 2.858948 4.293967 3.566212 1.087717 15 H 5.258052 4.481102 5.214641 3.934444 2.126844 16 H 3.617375 4.479643 3.932535 5.213382 3.443965 17 H 4.447024 2.856858 3.564306 4.292157 2.183055 18 C 3.511791 4.852780 4.381031 4.774589 2.918263 19 H 2.791609 5.059105 4.130341 4.729949 3.701986 20 H 4.447898 5.862137 5.409964 5.878982 3.692219 21 C 4.098277 4.852174 4.773374 4.380207 2.502116 22 H 3.788999 5.055546 4.725339 4.126584 3.220079 23 H 5.132214 5.862419 5.878056 5.408794 3.213620 11 12 13 14 15 11 C 0.000000 12 C 2.841918 0.000000 13 C 2.439913 1.341154 0.000000 14 H 2.127877 3.390071 2.183052 0.000000 15 H 1.088804 3.930622 3.443965 2.491404 0.000000 16 H 3.930619 1.088803 2.126844 4.302070 5.019245 17 H 3.390070 2.127873 1.087716 2.450712 4.302069 18 C 2.575711 1.499687 2.502108 4.004097 3.542651 19 H 3.317634 2.130501 3.221348 4.763289 4.205998 20 H 3.312836 2.128824 3.212320 4.752844 4.203969 21 C 1.499689 2.575712 2.918272 3.500183 2.192121 22 H 2.130352 3.315807 3.699892 4.135221 2.504268 23 H 2.128978 3.314673 3.694351 4.128589 2.508024 16 17 18 19 20 16 H 0.000000 17 H 2.491398 0.000000 18 C 2.192124 3.500174 0.000000 19 H 2.503310 4.136318 1.109939 0.000000 20 H 2.509004 4.127460 1.110948 1.768248 0.000000 21 C 3.542646 4.004104 1.543053 2.177261 2.176170 22 H 4.203914 4.760783 2.177309 2.273793 2.879583 23 H 4.206044 4.755389 2.176123 2.877603 2.269159 21 22 23 21 C 0.000000 22 H 1.109961 0.000000 23 H 1.110927 1.768254 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): 1.7388528 0.7713136 0.7488600 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7281992765 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815PM6IRCendoTS.chk" B after Tr= -0.000361 0.000000 0.000166 Rot= 1.000000 -0.000001 0.000025 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.561796255411E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.05D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.38D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.83D-07 Max=3.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 37 RMS=5.98D-08 Max=5.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.19D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.32D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060078 -0.000000124 -0.000019614 2 6 0.000162474 -0.000000407 -0.000081948 3 6 0.000161988 0.000000121 -0.000081568 4 1 -0.000002129 0.000000010 0.000003885 5 1 0.000018292 0.000001543 -0.000006732 6 1 0.000018192 -0.000001474 -0.000006738 7 1 0.000003456 -0.000000045 -0.000010768 8 8 0.000135098 -0.000004910 -0.000062722 9 8 0.000136212 0.000004638 -0.000063328 10 6 -0.000112228 0.000000111 0.000055976 11 6 -0.000108750 -0.000000162 0.000052225 12 6 -0.000105133 0.000000389 0.000050152 13 6 -0.000108382 0.000000127 0.000053119 14 1 -0.000010220 0.000000031 0.000004997 15 1 -0.000009630 0.000000139 0.000004770 16 1 -0.000008863 -0.000000007 0.000004256 17 1 -0.000009284 0.000000077 0.000004493 18 6 -0.000099056 -0.000000059 0.000045672 19 1 -0.000008886 0.000000371 0.000004060 20 1 -0.000008287 -0.000000408 0.000003579 21 6 -0.000091543 -0.000000467 0.000040133 22 1 -0.000006734 0.000000728 0.000004739 23 1 -0.000006663 -0.000000221 0.000001362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162474 RMS 0.000053399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 46 Maximum DWI gradient std dev = 0.014400308 at pt 385 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.60354 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001296 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.006154 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05003 -11.60354 2 -0.04999 -11.34565 3 -0.04994 -11.08776 4 -0.04989 -10.82987 5 -0.04983 -10.57198 6 -0.04975 -10.31408 7 -0.04966 -10.05619 8 -0.04956 -9.79830 9 -0.04945 -9.54041 10 -0.04931 -9.28252 11 -0.04916 -9.02463 12 -0.04899 -8.76674 13 -0.04880 -8.50886 14 -0.04858 -8.25097 15 -0.04833 -7.99309 16 -0.04806 -7.73520 17 -0.04775 -7.47732 18 -0.04741 -7.21944 19 -0.04703 -6.96157 20 -0.04661 -6.70370 21 -0.04615 -6.44584 22 -0.04562 -6.18799 23 -0.04505 -5.93015 24 -0.04440 -5.67231 25 -0.04368 -5.41448 26 -0.04288 -5.15664 27 -0.04198 -4.89880 28 -0.04098 -4.64096 29 -0.03986 -4.38311 30 -0.03860 -4.12525 31 -0.03720 -3.86740 32 -0.03565 -3.60953 33 -0.03392 -3.35167 34 -0.03201 -3.09381 35 -0.02991 -2.83594 36 -0.02760 -2.57808 37 -0.02508 -2.32023 38 -0.02234 -2.06238 39 -0.01940 -1.80454 40 -0.01627 -1.54672 41 -0.01298 -1.28890 42 -0.00962 -1.03110 43 -0.00630 -0.77332 44 -0.00328 -0.51554 45 -0.00096 -0.25778 46 0.00000 0.00000 47 -0.00122 0.25788 48 -0.00505 0.51572 49 -0.01118 0.77356 50 -0.01889 1.03139 51 -0.02759 1.28922 52 -0.03682 1.54706 53 -0.04627 1.80490 54 -0.05571 2.06274 55 -0.06491 2.32059 56 -0.07369 2.57844 57 -0.08184 2.83628 58 -0.08915 3.09412 59 -0.09539 3.35191 60 -0.10036 3.60958 61 -0.10389 3.86678 62 -0.10601 4.12202 63 -0.10712 4.37520 64 -0.10767 4.63026 65 -0.10785 4.87053 66 -0.10790 5.12159 -------------------------------------------------------------------------- Total number of points: 65 Total number of gradient calculations: 66 Total number of Hessian calculations: 66 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.506940 -0.000163 0.342582 2 6 0 1.188356 -0.672623 -1.403261 3 6 0 1.188339 0.672841 -1.403040 4 1 0 3.601537 -0.000145 0.273485 5 1 0 0.733309 -1.449420 -1.976587 6 1 0 0.733222 1.449810 -1.976080 7 1 0 2.075264 -0.000327 1.352600 8 8 0 2.002100 1.166816 -0.371811 9 8 0 2.002110 -1.166918 -0.372179 10 6 0 -0.883010 -0.731317 1.560180 11 6 0 -1.558377 -1.420980 0.629084 12 6 0 -1.557429 1.420938 0.629517 13 6 0 -0.882192 0.730541 1.560162 14 1 0 -0.310696 -1.226053 2.341730 15 1 0 -1.562756 -2.509641 0.612036 16 1 0 -1.560619 2.509604 0.612459 17 1 0 -0.308757 1.224659 2.341281 18 6 0 -2.360242 0.771939 -0.458302 19 1 0 -1.988224 1.138341 -1.437749 20 1 0 -3.407754 1.134314 -0.383417 21 6 0 -2.359301 -0.771113 -0.459613 22 1 0 -1.984156 -1.135448 -1.438664 23 1 0 -3.406566 -1.134840 -0.388201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288850 0.000000 3 C 2.288851 1.345464 0.000000 4 H 1.096775 3.014489 3.014493 0.000000 5 H 3.259549 1.067326 2.244994 3.923004 0.000000 6 H 3.259553 2.244992 1.067327 3.923027 2.899230 7 H 1.098400 2.972096 2.972094 1.869224 3.870943 8 O 1.458445 2.260443 1.403442 2.082403 3.321118 9 O 1.458443 1.403443 2.260444 2.082405 2.064894 10 C 3.675445 3.616073 3.878507 4.722431 3.954349 11 C 4.315971 3.497857 4.007251 5.363761 3.470181 12 C 4.315201 4.006809 3.497167 5.362943 4.503134 13 C 3.674595 3.877875 3.615382 4.721574 4.457653 14 H 3.665853 4.071658 4.458273 4.591955 4.448337 15 H 4.788791 3.873587 4.664466 5.751705 3.618971 16 H 4.787149 4.663320 3.872041 5.749921 5.257293 17 H 3.663760 4.456750 4.070103 4.589806 5.184649 18 C 4.992697 3.946170 3.673524 6.055942 4.099961 19 H 4.967119 3.656698 3.210676 5.955661 3.793889 20 H 6.066113 5.042751 4.730397 7.130826 5.134421 21 C 4.991812 3.672335 3.944719 6.055033 3.510776 22 H 4.963029 3.206290 3.651835 5.951498 2.787930 23 H 6.065566 4.728351 5.040908 7.130138 4.445278 6 7 8 9 10 6 H 0.000000 7 H 3.870928 0.000000 8 O 2.064900 2.083548 0.000000 9 O 3.321120 2.083542 2.333734 0.000000 10 C 4.458099 3.054311 3.957190 3.499668 0.000000 11 C 4.503303 3.968006 4.513919 3.707309 1.341154 12 C 3.469445 3.967279 3.706411 4.513392 2.439914 13 C 3.953721 3.053489 3.498856 3.956449 1.461859 14 H 5.185893 2.858948 4.293967 3.566212 1.087717 15 H 5.258052 4.481102 5.214641 3.934444 2.126844 16 H 3.617375 4.479643 3.932535 5.213382 3.443965 17 H 4.447024 2.856858 3.564306 4.292157 2.183055 18 C 3.511791 4.852780 4.381031 4.774589 2.918263 19 H 2.791609 5.059105 4.130341 4.729949 3.701986 20 H 4.447898 5.862137 5.409964 5.878982 3.692219 21 C 4.098277 4.852174 4.773374 4.380207 2.502116 22 H 3.788999 5.055546 4.725339 4.126584 3.220079 23 H 5.132214 5.862419 5.878056 5.408794 3.213620 11 12 13 14 15 11 C 0.000000 12 C 2.841918 0.000000 13 C 2.439913 1.341154 0.000000 14 H 2.127877 3.390071 2.183052 0.000000 15 H 1.088804 3.930622 3.443965 2.491404 0.000000 16 H 3.930619 1.088803 2.126844 4.302070 5.019245 17 H 3.390070 2.127873 1.087716 2.450712 4.302069 18 C 2.575711 1.499687 2.502108 4.004097 3.542651 19 H 3.317634 2.130501 3.221348 4.763289 4.205998 20 H 3.312836 2.128824 3.212320 4.752844 4.203969 21 C 1.499689 2.575712 2.918272 3.500183 2.192121 22 H 2.130352 3.315807 3.699892 4.135221 2.504268 23 H 2.128978 3.314673 3.694351 4.128589 2.508024 16 17 18 19 20 16 H 0.000000 17 H 2.491398 0.000000 18 C 2.192124 3.500174 0.000000 19 H 2.503310 4.136318 1.109939 0.000000 20 H 2.509004 4.127460 1.110948 1.768248 0.000000 21 C 3.542646 4.004104 1.543053 2.177261 2.176170 22 H 4.203914 4.760783 2.177309 2.273793 2.879583 23 H 4.206044 4.755389 2.176123 2.877603 2.269159 21 22 23 21 C 0.000000 22 H 1.109961 0.000000 23 H 1.110927 1.768254 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): 1.7388528 0.7713136 0.7488600 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17686 -1.07175 -1.06692 -0.97583 -0.95399 Alpha occ. eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 Alpha occ. eigenvalues -- -0.65695 -0.63378 -0.62701 -0.58865 -0.57864 Alpha occ. eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 Alpha occ. eigenvalues -- -0.49019 -0.48527 -0.46285 -0.46276 -0.45723 Alpha occ. eigenvalues -- -0.42838 -0.41701 -0.41268 -0.32135 -0.31696 Alpha virt. eigenvalues -- 0.02288 0.03219 0.05458 0.07658 0.08243 Alpha virt. eigenvalues -- 0.10452 0.14573 0.15272 0.15702 0.16996 Alpha virt. eigenvalues -- 0.17099 0.17972 0.18263 0.18745 0.19427 Alpha virt. eigenvalues -- 0.20492 0.20647 0.21213 0.21676 0.21720 Alpha virt. eigenvalues -- 0.22195 0.22878 0.23244 0.23602 0.24228 Alpha virt. eigenvalues -- 0.24238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.797009 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.021501 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021463 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.869915 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.814851 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.814846 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867523 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.396651 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.396643 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.163045 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.127562 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127556 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.163050 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859978 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866070 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.866067 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859980 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.254889 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.866651 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861604 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.254866 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.866633 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861648 Mulliken charges: 1 1 C 0.202991 2 C -0.021501 3 C -0.021463 4 H 0.130085 5 H 0.185149 6 H 0.185154 7 H 0.132477 8 O -0.396651 9 O -0.396643 10 C -0.163045 11 C -0.127562 12 C -0.127556 13 C -0.163050 14 H 0.140022 15 H 0.133930 16 H 0.133933 17 H 0.140020 18 C -0.254889 19 H 0.133349 20 H 0.138396 21 C -0.254866 22 H 0.133367 23 H 0.138352 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.465553 2 C 0.163648 3 C 0.163691 8 O -0.396651 9 O -0.396643 10 C -0.023022 11 C 0.006368 12 C 0.006377 13 C -0.023030 18 C 0.016856 21 C 0.016853 APT charges: 1 1 C 0.202991 2 C -0.021501 3 C -0.021463 4 H 0.130085 5 H 0.185149 6 H 0.185154 7 H 0.132477 8 O -0.396651 9 O -0.396643 10 C -0.163045 11 C -0.127562 12 C -0.127556 13 C -0.163050 14 H 0.140022 15 H 0.133930 16 H 0.133933 17 H 0.140020 18 C -0.254889 19 H 0.133349 20 H 0.138396 21 C -0.254866 22 H 0.133367 23 H 0.138352 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.465553 2 C 0.163648 3 C 0.163691 8 O -0.396651 9 O -0.396643 10 C -0.023022 11 C 0.006368 12 C 0.006377 13 C -0.023030 18 C 0.016856 21 C 0.016853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8726 Y= 0.0004 Z= -0.8205 Tot= 1.1978 N-N= 3.607281992765D+02 E-N=-6.454694969114D+02 KE=-3.713610980150D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.450 0.000 77.951 24.594 0.000 53.049 This type of calculation cannot be archived. ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 4 minutes 0.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 11:09:04 2017.