Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7468. 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 05-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60031 -0.70397 1.45253 C 0.99058 -1.35669 0.29099 C 0.99058 1.35669 0.29099 C 0.60031 0.70397 1.45253 H 0.13853 -1.24939 2.27027 H 0.13853 1.24939 2.27027 C -0.6225 -0.69968 -0.95585 H -0.29516 -1.41438 -1.68652 C -0.6225 0.69968 -0.95585 H -0.29516 1.41438 -1.68653 H 0.83623 2.43008 0.18892 H 0.83623 -2.43008 0.18893 C 2.08103 0.77128 -0.57424 H 2.01845 1.15699 -1.60858 H 3.05459 1.1369 -0.18251 C 2.08103 -0.77128 -0.57424 H 2.01845 -1.15699 -1.60858 H 3.05459 -1.13691 -0.18251 O -1.74921 -1.16426 -0.24388 O -1.74921 1.16426 -0.24389 C -2.40397 0. 0.32813 H -3.44953 0. -0.00436 H -2.23763 0. 1.41331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600310 -0.703971 1.452527 2 6 0 0.990580 -1.356690 0.290993 3 6 0 0.990582 1.356691 0.290991 4 6 0 0.600311 0.703974 1.452526 5 1 0 0.138527 -1.249390 2.270269 6 1 0 0.138528 1.249394 2.270267 7 6 0 -0.622498 -0.699679 -0.955845 8 1 0 -0.295164 -1.414378 -1.686524 9 6 0 -0.622498 0.699677 -0.955846 10 1 0 -0.295163 1.414376 -1.686525 11 1 0 0.836232 2.430081 0.188924 12 1 0 0.836229 -2.430080 0.188928 13 6 0 2.081029 0.771279 -0.574237 14 1 0 2.018449 1.156989 -1.608580 15 1 0 3.054595 1.136903 -0.182507 16 6 0 2.081028 -0.771281 -0.574236 17 1 0 2.018447 -1.156991 -1.608579 18 1 0 3.054593 -1.136906 -0.182506 19 8 0 -1.749211 -1.164255 -0.243883 20 8 0 -1.749211 1.164255 -0.243885 21 6 0 -2.403969 0.000001 0.328130 22 1 0 -3.449530 0.000001 -0.004358 23 1 0 -2.237625 0.000001 1.413312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388349 0.000000 3 C 2.397458 2.713381 0.000000 4 C 1.407945 2.397458 1.388350 0.000000 5 H 1.086014 2.157554 3.381597 2.167390 0.000000 6 H 2.167389 3.381596 2.157555 1.086014 2.498784 7 C 2.701025 2.142029 2.895736 3.043970 3.359933 8 H 3.340687 2.359457 3.639029 3.891391 3.983908 9 C 3.043969 2.895734 2.142031 2.701025 3.845236 10 H 3.891390 3.639027 2.359457 3.340686 4.789567 11 H 3.387423 3.791289 1.089223 2.152160 4.284542 12 H 2.152160 1.089223 3.791290 3.387423 2.492548 13 C 2.911471 2.542824 1.510100 2.510941 3.993449 14 H 3.852878 3.314133 2.169046 3.403925 4.936622 15 H 3.476445 3.271447 2.129004 2.980649 4.495993 16 C 2.510941 1.510100 2.542824 2.911471 3.477514 17 H 3.403926 2.169047 3.314132 3.852877 4.311392 18 H 2.980649 2.129004 3.271447 3.476445 3.812112 19 O 2.934266 2.798138 3.761346 3.447947 3.145117 20 O 3.447946 3.761345 2.798140 2.934267 3.963610 21 C 3.284134 3.655811 3.655812 3.284135 3.434701 22 H 4.361112 4.652141 4.652143 4.361112 4.428212 23 H 2.924207 3.677162 3.677164 2.924209 2.818058 6 7 8 9 10 6 H 0.000000 7 C 3.845237 0.000000 8 H 4.789568 1.073235 0.000000 9 C 3.359934 1.399356 2.260590 0.000000 10 H 3.983906 2.260591 2.828754 1.073236 0.000000 11 H 2.492549 3.637827 4.424616 2.536275 2.414336 12 H 4.284541 2.536272 2.414337 3.637825 4.424615 13 C 3.477514 3.101355 3.414758 2.731265 2.701305 14 H 4.311391 3.293612 3.459886 2.758586 2.329190 15 H 3.812112 4.182356 4.471240 3.782887 3.682382 16 C 3.993449 2.731264 2.701305 3.101354 3.414757 17 H 4.936621 2.758584 2.329189 3.293610 3.459884 18 H 4.495994 3.782885 3.682381 4.182355 4.471239 19 O 3.963611 1.411454 2.063499 2.291422 3.293146 20 O 3.145118 2.291423 3.293146 1.411454 2.063499 21 C 3.434701 2.304731 3.241351 2.304730 3.241351 22 H 4.428212 3.063819 3.844499 3.063819 3.844499 23 H 2.818059 2.951456 3.922067 2.951456 3.922066 11 12 13 14 15 11 H 0.000000 12 H 4.860161 0.000000 13 C 2.209877 3.518614 0.000000 14 H 2.499884 4.182791 1.105692 0.000000 15 H 2.594495 4.216928 1.111289 1.762863 0.000000 16 C 3.518615 2.209877 1.542560 2.189066 2.177717 17 H 4.182790 2.499885 2.189065 2.313980 2.892963 18 H 4.216928 2.594494 2.177717 2.892963 2.273809 19 O 4.448718 2.911037 4.304203 4.630965 5.326880 20 O 2.911040 4.448716 3.864492 4.007207 4.804276 21 C 4.052600 4.052598 4.639433 4.964599 5.599037 22 H 4.930558 4.930556 5.613084 5.814718 6.605144 23 H 4.105242 4.105239 4.816222 5.346458 5.643295 16 17 18 19 20 16 C 0.000000 17 H 1.105692 0.000000 18 H 1.111289 1.762863 0.000000 19 O 3.864491 4.007205 4.804274 0.000000 20 O 4.304203 4.630963 5.326879 2.328510 0.000000 21 C 4.639433 4.964598 5.599036 1.453065 1.453065 22 H 5.613084 5.814717 6.605143 2.074596 2.074595 23 H 4.816221 5.346457 5.643294 2.083347 2.083348 21 22 23 21 C 0.000000 22 H 1.097154 0.000000 23 H 1.097857 1.865074 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): 1.9533445 1.0814410 0.9942958 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 382.1419745373 Hartrees. Integral buffers will 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) = -0.615377664769E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.35D-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=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=5.85D-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 -1.05742 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -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 -0.38879 -0.30845 -0.29895 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174467 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096661 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096660 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174468 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856688 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856688 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.993862 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825329 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993863 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.825329 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867942 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867942 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.264554 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870737 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857822 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.264554 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870737 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857822 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425875 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425875 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786552 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871903 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873671 Mulliken charges: 1 1 C -0.174467 2 C -0.096661 3 C -0.096660 4 C -0.174468 5 H 0.143312 6 H 0.143312 7 C 0.006138 8 H 0.174671 9 C 0.006137 10 H 0.174671 11 H 0.132058 12 H 0.132058 13 C -0.264554 14 H 0.129263 15 H 0.142178 16 C -0.264554 17 H 0.129263 18 H 0.142178 19 O -0.425875 20 O -0.425875 21 C 0.213448 22 H 0.128097 23 H 0.126329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031155 2 C 0.035397 3 C 0.035398 4 C -0.031156 7 C 0.180809 9 C 0.180808 13 C 0.006887 16 C 0.006888 19 O -0.425875 20 O -0.425875 21 C 0.467874 APT charges: 1 1 C -0.174467 2 C -0.096661 3 C -0.096660 4 C -0.174468 5 H 0.143312 6 H 0.143312 7 C 0.006138 8 H 0.174671 9 C 0.006137 10 H 0.174671 11 H 0.132058 12 H 0.132058 13 C -0.264554 14 H 0.129263 15 H 0.142178 16 C -0.264554 17 H 0.129263 18 H 0.142178 19 O -0.425875 20 O -0.425875 21 C 0.213448 22 H 0.128097 23 H 0.126329 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031155 2 C 0.035397 3 C 0.035398 4 C -0.031156 7 C 0.180809 9 C 0.180808 13 C 0.006887 16 C 0.006888 19 O -0.425875 20 O -0.425875 21 C 0.467874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1533 Y= 0.0000 Z= -0.8205 Tot= 1.4154 N-N= 3.821419745373D+02 E-N=-6.880765329971D+02 KE=-3.752892085046D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.129 0.000 83.074 0.861 0.000 68.594 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000158 0.000000084 -0.000000150 2 6 0.000000244 0.000000109 -0.000000227 3 6 0.000000154 -0.000000305 0.000000080 4 6 0.000000127 -0.000000053 -0.000000382 5 1 -0.000000131 -0.000000044 0.000000183 6 1 -0.000000145 0.000000173 0.000000258 7 6 0.000000079 0.000000205 0.000000078 8 1 0.000000066 -0.000000172 -0.000000122 9 6 0.000000200 0.000000202 -0.000000116 10 1 0.000000012 0.000000002 -0.000000056 11 1 -0.000000014 0.000000009 0.000000001 12 1 0.000000003 -0.000000075 -0.000000003 13 6 0.000000138 0.000000577 0.000000211 14 1 -0.000000001 -0.000000079 -0.000000023 15 1 -0.000000279 -0.000000106 -0.000000064 16 6 -0.000000129 -0.000000364 0.000000063 17 1 -0.000000009 -0.000000026 0.000000028 18 1 -0.000000072 0.000000039 0.000000004 19 8 -0.000000367 0.000000191 0.000000195 20 8 -0.000000060 -0.000000097 0.000000095 21 6 -0.000000258 -0.000000285 0.000000022 22 1 0.000000247 -0.000000034 0.000000029 23 1 0.000000037 0.000000049 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000577 RMS 0.000000168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2579 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639526 -0.709596 1.445302 2 6 0 1.040817 -1.360615 0.299587 3 6 0 1.040819 1.360616 0.299585 4 6 0 0.639527 0.709599 1.445301 5 1 0 0.165694 -1.246832 2.261796 6 1 0 0.165695 1.246836 2.261793 7 6 0 -0.597397 -0.692646 -0.971434 8 1 0 -0.242675 -1.421164 -1.674875 9 6 0 -0.597397 0.692644 -0.971435 10 1 0 -0.242674 1.421162 -1.674876 11 1 0 0.875598 2.431149 0.184837 12 1 0 0.875595 -2.431148 0.184841 13 6 0 2.118141 0.771168 -0.578365 14 1 0 2.052448 1.157393 -1.612015 15 1 0 3.093998 1.136046 -0.189799 16 6 0 2.118140 -0.771170 -0.578364 17 1 0 2.052446 -1.157396 -1.612014 18 1 0 3.093996 -1.136049 -0.189798 19 8 0 -1.711448 -1.164665 -0.247332 20 8 0 -1.711448 1.164665 -0.247334 21 6 0 -2.366991 0.000001 0.324468 22 1 0 -3.412539 0.000001 -0.007864 23 1 0 -2.199957 0.000001 1.409521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377506 0.000000 3 C 2.399892 2.721230 0.000000 4 C 1.419195 2.399891 1.377506 0.000000 5 H 1.086186 2.151522 3.378594 2.172280 0.000000 6 H 2.172280 3.378593 2.151522 1.086186 2.493668 7 C 2.714937 2.178399 2.918069 3.055631 3.367968 8 H 3.319655 2.355741 3.644742 3.879939 3.961632 9 C 3.055630 2.918067 2.178401 2.714937 3.846772 10 H 3.879938 3.644741 2.355741 3.319654 4.773085 11 H 3.392459 3.797095 1.089269 2.146679 4.283137 12 H 2.146679 1.089269 3.797096 3.392459 2.494053 13 C 2.911047 2.544784 1.509592 2.507053 3.993855 14 H 3.850869 3.319335 2.172305 3.397654 4.934222 15 H 3.479135 3.269306 2.122610 2.979906 4.501487 16 C 2.507053 1.509592 2.544784 2.911047 3.479195 17 H 3.397654 2.172306 3.319335 3.850868 4.309783 18 H 2.979906 2.122610 3.269306 3.479135 3.820672 19 O 2.932435 2.812912 3.775067 3.450356 3.134667 20 O 3.450355 3.775065 2.812914 2.932436 3.954075 21 C 3.286174 3.669475 3.669476 3.286175 3.423788 22 H 4.362848 4.666709 4.666711 4.362849 4.416979 23 H 2.927024 3.685898 3.685900 2.927025 2.806648 6 7 8 9 10 6 H 0.000000 7 C 3.846773 0.000000 8 H 4.773086 1.073031 0.000000 9 C 3.367968 1.385290 2.255846 0.000000 10 H 3.961631 2.255847 2.842327 1.073031 0.000000 11 H 2.494054 3.642083 4.421468 2.555206 2.393561 12 H 4.283136 2.555204 2.393561 3.642081 4.421466 13 C 3.479195 3.109888 3.403249 2.744962 2.682960 14 H 4.309783 3.294643 3.452608 2.765505 2.311084 15 H 3.820672 4.193026 4.458493 3.799205 3.663349 16 C 3.993855 2.744961 2.682960 3.109887 3.403249 17 H 4.934222 2.765503 2.311083 3.294641 3.452606 18 H 4.501487 3.799203 3.663348 4.193025 4.458492 19 O 3.954076 1.410048 2.064210 2.283644 3.298739 20 O 3.134667 2.283645 3.298739 1.410048 2.064210 21 C 3.423788 2.300127 3.244966 2.300127 3.244965 22 H 4.416979 3.055036 3.853138 3.055036 3.853137 23 H 2.806649 2.952440 3.919714 2.952440 3.919714 11 12 13 14 15 11 H 0.000000 12 H 4.862296 0.000000 13 C 2.209508 3.518697 0.000000 14 H 2.497220 4.182261 1.105404 0.000000 15 H 2.595947 4.217409 1.111942 1.762946 0.000000 16 C 3.518698 2.209508 1.542338 2.189088 2.177327 17 H 4.182260 2.497221 2.189088 2.314789 2.892645 18 H 4.217409 2.595947 2.177327 2.892646 2.272094 19 O 4.450781 2.912652 4.303810 4.628307 5.328122 20 O 2.912655 4.450779 3.863958 4.003663 4.805875 21 C 4.055164 4.055162 4.639635 4.961952 5.601559 22 H 4.933125 4.933123 5.613251 5.811965 6.607474 23 H 4.107233 4.107231 4.815844 5.343425 5.645740 16 17 18 19 20 16 C 0.000000 17 H 1.105404 0.000000 18 H 1.111942 1.762946 0.000000 19 O 3.863957 4.003662 4.805873 0.000000 20 O 4.303810 4.628306 5.328122 2.329330 0.000000 21 C 4.639634 4.961951 5.601558 1.453664 1.453663 22 H 5.613250 5.811964 6.607473 2.075452 2.075451 23 H 4.815843 5.343423 5.645739 2.083326 2.083327 21 22 23 21 C 0.000000 22 H 1.097094 0.000000 23 H 1.097834 1.865297 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): 1.9491077 1.0783941 0.9917533 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 381.9772282453 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.chk" B after Tr= 0.071569 0.000000 -0.007557 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.710772023410E-02 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-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=2.30D-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=9.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.02D-07 Max=6.00D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.28D-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 0.000546640 -0.002545581 -0.000939082 2 6 0.008158317 -0.003130505 0.007029824 3 6 0.008158212 0.003130316 0.007030107 4 6 0.000546613 0.002545614 -0.000939326 5 1 -0.000527784 0.000159371 -0.000255758 6 1 -0.000527798 -0.000159242 -0.000255683 7 6 -0.007921819 0.002537316 -0.007692677 8 1 0.000600071 -0.000104614 0.000967202 9 6 -0.007921682 -0.002536920 -0.007692845 10 1 0.000600017 0.000104445 0.000967268 11 1 0.000200612 0.000070552 0.000083938 12 1 0.000200625 -0.000070617 0.000083932 13 6 -0.000330643 -0.000036673 0.000157245 14 1 -0.000263824 0.000026036 0.000064359 15 1 0.000120815 -0.000067635 -0.000233052 16 6 -0.000330911 0.000036889 0.000157096 17 1 -0.000263832 -0.000026140 0.000064411 18 1 0.000121023 0.000067568 -0.000232984 19 8 -0.000229595 -0.000323497 0.000613028 20 8 -0.000229288 0.000323590 0.000612927 21 6 -0.000645494 -0.000000286 0.000357826 22 1 -0.000044592 -0.000000034 0.000032371 23 1 -0.000015684 0.000000048 0.000019875 ------------------------------------------------------------------- Cartesian Forces: Max 0.008158317 RMS 0.002769537 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 = 0.000019540 at pt 24 Maximum DWI gradient std dev = 0.030196440 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 0.25779 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640586 -0.714110 1.443348 2 6 0 1.054080 -1.365444 0.311641 3 6 0 1.054082 1.365444 0.311639 4 6 0 0.640586 0.714113 1.443347 5 1 0 0.155250 -1.244375 2.257672 6 1 0 0.155251 1.244380 2.257670 7 6 0 -0.610599 -0.687558 -0.983874 8 1 0 -0.230236 -1.427013 -1.660540 9 6 0 -0.610599 0.687556 -0.983875 10 1 0 -0.230235 1.427010 -1.660542 11 1 0 0.880269 2.433351 0.187046 12 1 0 0.880266 -2.433351 0.187049 13 6 0 2.117769 0.771121 -0.578073 14 1 0 2.047229 1.157680 -1.611079 15 1 0 3.096825 1.134775 -0.194764 16 6 0 2.117768 -0.771123 -0.578072 17 1 0 2.047227 -1.157683 -1.611078 18 1 0 3.096823 -1.134778 -0.194763 19 8 0 -1.711851 -1.165096 -0.246572 20 8 0 -1.711851 1.165096 -0.246574 21 6 0 -2.368023 0.000001 0.325037 22 1 0 -3.413552 0.000000 -0.007190 23 1 0 -2.200282 0.000001 1.409945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369662 0.000000 3 C 2.403392 2.730888 0.000000 4 C 1.428223 2.403392 1.369662 0.000000 5 H 1.086211 2.146996 3.377292 2.175856 0.000000 6 H 2.175856 3.377292 2.146996 1.086211 2.488755 7 C 2.730856 2.215636 2.943524 3.069454 3.377009 8 H 3.301619 2.354306 3.651956 3.869996 3.941363 9 C 3.069453 2.943522 2.215637 2.730856 3.850520 10 H 3.869995 3.651954 2.354306 3.301618 4.757867 11 H 3.397390 3.804810 1.089109 2.142784 4.282384 12 H 2.142784 1.089109 3.804810 3.397390 2.495354 13 C 2.911036 2.547143 1.508721 2.504288 3.994391 14 H 3.848606 3.324056 2.174018 3.391890 4.931195 15 H 3.483518 3.268080 2.117180 2.982193 4.508621 16 C 2.504288 1.508721 2.547143 2.911036 3.480932 17 H 3.391890 2.174018 3.324056 3.848606 4.307472 18 H 2.982193 2.117180 3.268080 3.483518 3.831358 19 O 2.931412 2.828801 3.790201 3.452712 3.124675 20 O 3.452711 3.790199 2.828803 2.931413 3.944980 21 C 3.288206 3.684482 3.684483 3.288207 3.413276 22 H 4.364636 4.682502 4.682504 4.364637 4.406180 23 H 2.929437 3.696158 3.696159 2.929438 2.795647 6 7 8 9 10 6 H 0.000000 7 C 3.850521 0.000000 8 H 4.757868 1.072076 0.000000 9 C 3.377009 1.375113 2.252544 0.000000 10 H 3.941363 2.252544 2.854023 1.072076 0.000000 11 H 2.495354 3.651549 4.421449 2.577119 2.378975 12 H 4.282384 2.577117 2.378974 3.651547 4.421447 13 C 3.480932 3.120322 3.393621 2.759647 2.667406 14 H 4.307472 3.295806 3.445277 2.771002 2.293868 15 H 3.831358 4.205779 4.447538 3.816764 3.647360 16 C 3.994391 2.759646 2.667406 3.120321 3.393619 17 H 4.931195 2.771000 2.293867 3.295804 3.445275 18 H 4.508621 3.816763 3.647359 4.205779 4.447537 19 O 3.944981 1.408692 2.064725 2.277870 3.303561 20 O 3.124675 2.277870 3.303561 1.408692 2.064725 21 C 3.413277 2.296633 3.247925 2.296633 3.247925 22 H 4.406181 3.046833 3.860496 3.046833 3.860497 23 H 2.795649 2.954691 3.917312 2.954691 3.917312 11 12 13 14 15 11 H 0.000000 12 H 4.866702 0.000000 13 C 2.209032 3.519299 0.000000 14 H 2.494471 4.182173 1.105217 0.000000 15 H 2.597152 4.217871 1.112528 1.762987 0.000000 16 C 3.519299 2.209032 1.542245 2.189146 2.176677 17 H 4.182172 2.494472 2.189146 2.315362 2.891878 18 H 4.217871 2.597152 2.176677 2.891878 2.269553 19 O 4.456000 2.918145 4.304047 4.624700 5.330615 20 O 2.918147 4.455998 3.864078 3.999076 4.809050 21 C 4.060990 4.060988 4.640320 4.958147 5.605575 22 H 4.939213 4.939211 5.613916 5.807996 6.611195 23 H 4.111748 4.111746 4.815850 5.339303 5.649968 16 17 18 19 20 16 C 0.000000 17 H 1.105217 0.000000 18 H 1.112528 1.762987 0.000000 19 O 3.864077 3.999075 4.809049 0.000000 20 O 4.304047 4.624699 5.330614 2.330193 0.000000 21 C 4.640319 4.958146 5.605574 1.454218 1.454218 22 H 5.613915 5.807994 6.611194 2.076184 2.076184 23 H 4.815849 5.339302 5.649968 2.083283 2.083283 21 22 23 21 C 0.000000 22 H 1.097044 0.000000 23 H 1.097799 1.865556 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): 1.9431979 1.0746750 0.9886993 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 381.7324426180 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.chk" B after Tr= 0.000082 0.000000 0.000200 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) = -0.943119457349E-02 A.U. after 12 cycles NFock= 11 Conv=0.85D-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=7.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.09D-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=2.19D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.39D-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 0.000813565 -0.003501667 -0.001258059 2 6 0.012844988 -0.004902271 0.010915721 3 6 0.012844956 0.004902258 0.010915672 4 6 0.000813535 0.003501655 -0.001258057 5 1 -0.000811851 0.000217804 -0.000355499 6 1 -0.000811852 -0.000217802 -0.000355495 7 6 -0.012475718 0.003634513 -0.012131904 8 1 0.000830432 -0.000272788 0.001217842 9 6 -0.012475687 -0.003634473 -0.012131921 10 1 0.000830438 0.000272797 0.001217824 11 1 0.000467864 0.000197752 0.000240850 12 1 0.000467864 -0.000197755 0.000240850 13 6 -0.000217078 -0.000012708 0.000397501 14 1 -0.000462191 0.000024663 0.000099290 15 1 0.000251232 -0.000119138 -0.000450815 16 6 -0.000217076 0.000012710 0.000397509 17 1 -0.000462188 -0.000024664 0.000099291 18 1 0.000251230 0.000119143 -0.000450813 19 8 -0.000650671 -0.000534978 0.000984040 20 8 -0.000650615 0.000534984 0.000984037 21 6 -0.001065268 -0.000000034 0.000590719 22 1 -0.000083996 -0.000000002 0.000057846 23 1 -0.000031914 0.000000001 0.000033572 ------------------------------------------------------------------- Cartesian Forces: Max 0.012844988 RMS 0.004324692 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 = 0.000015874 at pt 45 Maximum DWI gradient std dev = 0.018976254 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.51554 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641471 -0.717771 1.442013 2 6 0 1.067738 -1.370587 0.323312 3 6 0 1.067740 1.370588 0.323310 4 6 0 0.641472 0.717774 1.442012 5 1 0 0.145014 -1.241959 2.253652 6 1 0 0.145015 1.241964 2.253650 7 6 0 -0.623962 -0.683597 -0.996754 8 1 0 -0.219914 -1.432183 -1.647912 9 6 0 -0.623961 0.683595 -0.996756 10 1 0 -0.219913 1.432181 -1.647913 11 1 0 0.887228 2.436295 0.190894 12 1 0 0.887225 -2.436295 0.190898 13 6 0 2.117716 0.771125 -0.577573 14 1 0 2.041078 1.157871 -1.609953 15 1 0 3.100524 1.133264 -0.200997 16 6 0 2.117715 -0.771127 -0.577572 17 1 0 2.041076 -1.157874 -1.609951 18 1 0 3.100522 -1.133267 -0.200996 19 8 0 -1.712502 -1.165535 -0.245779 20 8 0 -1.712502 1.165535 -0.245781 21 6 0 -2.369179 0.000001 0.325673 22 1 0 -3.414718 0.000000 -0.006413 23 1 0 -2.200725 0.000001 1.410420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363585 0.000000 3 C 2.407165 2.741174 0.000000 4 C 1.435545 2.407165 1.363585 0.000000 5 H 1.086278 2.143403 3.376839 2.178482 0.000000 6 H 2.178482 3.376839 2.143403 1.086278 2.483923 7 C 2.747740 2.253082 2.970539 3.084274 3.386478 8 H 3.286336 2.355327 3.660504 3.861597 3.923207 9 C 3.084273 2.970537 2.253084 2.747740 3.855416 10 H 3.861595 3.660503 2.355327 3.286335 4.744092 11 H 3.402033 3.813459 1.088968 2.139861 4.281986 12 H 2.139861 1.088968 3.813459 3.402033 2.496451 13 C 2.911157 2.549701 1.507778 2.502172 3.994983 14 H 3.845962 3.328363 2.174888 3.386306 4.927645 15 H 3.488947 3.267474 2.112683 2.986477 4.516860 16 C 2.502172 1.507778 2.549701 2.911157 3.482680 17 H 3.386306 2.174888 3.328363 3.845962 4.304596 18 H 2.986477 2.112683 3.267474 3.488947 3.843453 19 O 2.930925 2.845285 3.805986 3.454950 3.115022 20 O 3.454949 3.805984 2.845287 2.930926 3.936185 21 C 3.290201 3.700124 3.700125 3.290202 3.403047 22 H 4.366441 4.698899 4.698900 4.366442 4.395686 23 H 2.931600 3.707179 3.707180 2.931600 2.784960 6 7 8 9 10 6 H 0.000000 7 C 3.855417 0.000000 8 H 4.744093 1.071280 0.000000 9 C 3.386478 1.367193 2.250284 0.000000 10 H 3.923207 2.250284 2.864364 1.071280 0.000000 11 H 2.496451 3.664414 4.424036 2.601184 2.369645 12 H 4.281986 2.601183 2.369645 3.664413 4.424035 13 C 3.482680 3.131888 3.385957 2.774918 2.654644 14 H 4.304596 3.296886 3.438300 2.775497 2.277887 15 H 3.843453 4.219716 4.438512 3.835000 3.634311 16 C 3.994983 2.774917 2.654643 3.131887 3.385956 17 H 4.927645 2.775496 2.277886 3.296884 3.438299 18 H 4.516860 3.834998 3.634310 4.219716 4.438511 19 O 3.936186 1.407533 2.065163 2.273361 3.307859 20 O 3.115022 2.273361 3.307859 1.407533 2.065163 21 C 3.403049 2.293884 3.250466 2.293884 3.250466 22 H 4.395687 3.039145 3.866839 3.039145 3.866839 23 H 2.784961 2.957699 3.915120 2.957699 3.915119 11 12 13 14 15 11 H 0.000000 12 H 4.872590 0.000000 13 C 2.208492 3.520255 0.000000 14 H 2.491744 4.182400 1.105103 0.000000 15 H 2.598105 4.218296 1.113044 1.763005 0.000000 16 C 3.520255 2.208492 1.542251 2.189227 2.175874 17 H 4.182399 2.491744 2.189227 2.315745 2.890830 18 H 4.218297 2.598104 2.175874 2.890829 2.266531 19 O 4.463458 2.926448 4.304800 4.620449 5.334013 20 O 2.926450 4.463456 3.864740 3.993793 4.813342 21 C 4.069138 4.069136 4.641413 4.953552 5.610643 22 H 4.947848 4.947846 5.615041 5.803251 6.615930 23 H 4.118037 4.118035 4.816190 5.334437 5.655457 16 17 18 19 20 16 C 0.000000 17 H 1.105103 0.000000 18 H 1.113043 1.763005 0.000000 19 O 3.864739 3.993792 4.813341 0.000000 20 O 4.304800 4.620448 5.334013 2.331069 0.000000 21 C 4.641412 4.953551 5.610642 1.454735 1.454735 22 H 5.615040 5.803249 6.615929 2.076851 2.076851 23 H 4.816189 5.334436 5.655456 2.083226 2.083226 21 22 23 21 C 0.000000 22 H 1.097012 0.000000 23 H 1.097749 1.865797 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): 1.9365048 1.0705263 0.9853514 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 381.4397519447 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.124559532194E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=7.39D-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=4.07D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=7.36D-08 Max=5.81D-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 0.000801743 -0.003333462 -0.000938599 2 6 0.015276677 -0.005901858 0.012422221 3 6 0.015276635 0.005901845 0.012422180 4 6 0.000801723 0.003333455 -0.000938615 5 1 -0.000916017 0.000235076 -0.000388833 6 1 -0.000916017 -0.000235074 -0.000388832 7 6 -0.014686931 0.003235573 -0.014500049 8 1 0.000759267 -0.000307562 0.001162300 9 6 -0.014686902 -0.003235546 -0.014500047 10 1 0.000759267 0.000307564 0.001162293 11 1 0.000776871 0.000311989 0.000449850 12 1 0.000776870 -0.000311991 0.000449849 13 6 0.000157859 0.000043151 0.000698301 14 1 -0.000623201 0.000012514 0.000129487 15 1 0.000375541 -0.000156575 -0.000649918 16 6 0.000157864 -0.000043146 0.000698310 17 1 -0.000623199 -0.000012516 0.000129489 18 1 0.000375542 0.000156576 -0.000649917 19 8 -0.001159785 -0.000629964 0.001177476 20 8 -0.001159740 0.000629970 0.001177478 21 6 -0.001361588 -0.000000019 0.000753077 22 1 -0.000114084 -0.000000002 0.000078233 23 1 -0.000048396 0.000000002 0.000044266 ------------------------------------------------------------------- Cartesian Forces: Max 0.015276677 RMS 0.005054513 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 = 0.000010550 at pt 45 Maximum DWI gradient std dev = 0.010364890 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.77332 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642198 -0.720663 1.441217 2 6 0 1.081677 -1.375899 0.334627 3 6 0 1.081679 1.375900 0.334625 4 6 0 0.642199 0.720666 1.441215 5 1 0 0.135210 -1.239668 2.249804 6 1 0 0.135211 1.239672 2.249802 7 6 0 -0.637418 -0.680681 -1.009975 8 1 0 -0.212241 -1.436588 -1.637648 9 6 0 -0.637417 0.680680 -1.009977 10 1 0 -0.212240 1.436585 -1.637650 11 1 0 0.896825 2.440014 0.196662 12 1 0 0.896822 -2.440013 0.196666 13 6 0 2.118052 0.771178 -0.576849 14 1 0 2.033950 1.157899 -1.608622 15 1 0 3.105117 1.131603 -0.208592 16 6 0 2.118051 -0.771180 -0.576848 17 1 0 2.033948 -1.157902 -1.608621 18 1 0 3.105115 -1.131606 -0.208591 19 8 0 -1.713434 -1.165967 -0.244977 20 8 0 -1.713433 1.165967 -0.244979 21 6 0 -2.370456 0.000001 0.326374 22 1 0 -3.416055 0.000000 -0.005498 23 1 0 -2.201288 0.000001 1.410947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359049 0.000000 3 C 2.411071 2.751799 0.000000 4 C 1.441329 2.411071 1.359049 0.000000 5 H 1.086378 2.140621 3.377115 2.180312 0.000000 6 H 2.180312 3.377115 2.140621 1.086378 2.479340 7 C 2.765386 2.290539 2.998795 3.099924 3.396407 8 H 3.274450 2.359614 3.670719 3.855283 3.907913 9 C 3.099923 2.998793 2.290541 2.765386 3.861458 10 H 3.855282 3.670717 2.359614 3.274449 4.732372 11 H 3.406410 3.822878 1.088827 2.137734 4.281998 12 H 2.137734 1.088827 3.822878 3.406410 2.497251 13 C 2.911412 2.552411 1.506832 2.500655 3.995638 14 H 3.842849 3.332143 2.174985 3.380777 4.923514 15 H 3.495530 3.267563 2.109282 2.992775 4.526255 16 C 2.500655 1.506832 2.552411 2.911412 3.484408 17 H 3.380777 2.174985 3.332143 3.842849 4.301086 18 H 2.992775 2.109282 3.267563 3.495530 3.856906 19 O 2.930963 2.862282 3.822261 3.457113 3.105937 20 O 3.457112 3.822259 2.862283 2.930964 3.927913 21 C 3.292160 3.716234 3.716235 3.292161 3.393335 22 H 4.368267 4.715758 4.715760 4.368268 4.385732 23 H 2.933545 3.718793 3.718795 2.933546 2.774830 6 7 8 9 10 6 H 0.000000 7 C 3.861459 0.000000 8 H 4.732373 1.070580 0.000000 9 C 3.396408 1.361361 2.248904 0.000000 10 H 3.907912 2.248904 2.873173 1.070580 0.000000 11 H 2.497251 3.680844 4.429758 2.627762 2.366769 12 H 4.281998 2.627760 2.366768 3.680843 4.429757 13 C 3.484408 3.144536 3.380797 2.790771 2.645435 14 H 4.301085 3.297721 3.431848 2.778906 2.263599 15 H 3.856906 4.234756 4.432005 3.853844 3.624924 16 C 3.995638 2.790770 2.645434 3.144535 3.380796 17 H 4.923514 2.778905 2.263598 3.297719 3.431846 18 H 4.526256 3.853843 3.624923 4.234755 4.432004 19 O 3.927914 1.406604 2.065514 2.270053 3.311555 20 O 3.105938 2.270053 3.311555 1.406604 2.065514 21 C 3.393336 2.291851 3.252547 2.291851 3.252547 22 H 4.385733 3.032017 3.871966 3.032017 3.871966 23 H 2.774832 2.961399 3.913314 2.961399 3.913314 11 12 13 14 15 11 H 0.000000 12 H 4.880027 0.000000 13 C 2.207878 3.521573 0.000000 14 H 2.489161 4.182953 1.105072 0.000000 15 H 2.598600 4.218678 1.113471 1.763001 0.000000 16 C 3.521573 2.207878 1.542358 2.189287 2.174970 17 H 4.182953 2.489161 2.189287 2.315801 2.889519 18 H 4.218678 2.598600 2.174970 2.889518 2.263210 19 O 4.473432 2.937972 4.306152 4.615492 5.338406 20 O 2.937974 4.473430 3.866041 3.987791 4.818810 21 C 4.079904 4.079902 4.642976 4.948104 5.616816 22 H 4.959382 4.959379 5.616715 5.797697 6.621741 23 H 4.126312 4.126310 4.816922 5.328768 5.662275 16 17 18 19 20 16 C 0.000000 17 H 1.105072 0.000000 18 H 1.113471 1.763001 0.000000 19 O 3.866040 3.987789 4.818809 0.000000 20 O 4.306152 4.615491 5.338406 2.331933 0.000000 21 C 4.642976 4.948103 5.616815 1.455197 1.455197 22 H 5.616714 5.797696 6.621740 2.077438 2.077438 23 H 4.816921 5.328767 5.662275 2.083163 2.083163 21 22 23 21 C 0.000000 22 H 1.097003 0.000000 23 H 1.097687 1.866005 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): 1.9291657 1.0659551 0.9817237 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 381.1005469859 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.157698247747E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-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=6.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.42D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.65D-06 Max=8.61D-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=6.83D-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 0.000712237 -0.002770467 -0.000529142 2 6 0.016170437 -0.006190134 0.012699744 3 6 0.016170396 0.006190124 0.012699699 4 6 0.000712222 0.002770462 -0.000529157 5 1 -0.000907777 0.000227003 -0.000383627 6 1 -0.000907778 -0.000227002 -0.000383627 7 6 -0.015437866 0.002474201 -0.015415402 8 1 0.000543460 -0.000282153 0.000936932 9 6 -0.015437839 -0.002474191 -0.015415393 10 1 0.000543460 0.000282154 0.000936928 11 1 0.001065597 0.000401136 0.000656824 12 1 0.001065595 -0.000401136 0.000656823 13 6 0.000636102 0.000098702 0.000976310 14 1 -0.000739613 -0.000006762 0.000155854 15 1 0.000469026 -0.000171410 -0.000806875 16 6 0.000636110 -0.000098699 0.000976320 17 1 -0.000739612 0.000006761 0.000155856 18 1 0.000469027 0.000171410 -0.000806874 19 8 -0.001638519 -0.000633711 0.001210259 20 8 -0.001638490 0.000633719 0.001210269 21 6 -0.001549122 -0.000000009 0.000850234 22 1 -0.000136498 0.000000000 0.000096764 23 1 -0.000060556 0.000000001 0.000051277 ------------------------------------------------------------------- Cartesian Forces: Max 0.016170437 RMS 0.005287671 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 = 0.000006426 at pt 34 Maximum DWI gradient std dev = 0.007219700 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.03111 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642813 -0.722925 1.440812 2 6 0 1.095757 -1.381185 0.345660 3 6 0 1.095758 1.381185 0.345658 4 6 0 0.642814 0.722928 1.440811 5 1 0 0.126014 -1.237540 2.246157 6 1 0 0.126015 1.237545 2.246155 7 6 0 -0.650908 -0.678570 -1.023384 8 1 0 -0.207355 -1.440218 -1.630022 9 6 0 -0.650908 0.678569 -1.023385 10 1 0 -0.207354 1.440215 -1.630024 11 1 0 0.909058 2.444406 0.204363 12 1 0 0.909055 -2.444406 0.204367 13 6 0 2.118801 0.771271 -0.575910 14 1 0 2.025916 1.157731 -1.607071 15 1 0 3.110471 1.129935 -0.217445 16 6 0 2.118800 -0.771273 -0.575909 17 1 0 2.025914 -1.157734 -1.607070 18 1 0 3.110470 -1.129938 -0.217443 19 8 0 -1.714641 -1.166371 -0.244207 20 8 0 -1.714640 1.166371 -0.244209 21 6 0 -2.371846 0.000001 0.327131 22 1 0 -3.417565 0.000000 -0.004408 23 1 0 -2.201937 0.000001 1.411517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355663 0.000000 3 C 2.414913 2.762370 0.000000 4 C 1.445853 2.414913 1.355663 0.000000 5 H 1.086504 2.138440 3.377873 2.181536 0.000000 6 H 2.181536 3.377873 2.138440 1.086504 2.475085 7 C 2.783513 2.327828 3.027823 3.116115 3.406751 8 H 3.266086 2.367468 3.682626 3.851234 3.895764 9 C 3.116114 3.027821 2.327829 2.783513 3.868460 10 H 3.851233 3.682624 2.367468 3.266085 4.722953 11 H 3.410525 3.832749 1.088696 2.136159 4.282384 12 H 2.136159 1.088696 3.832749 3.410525 2.497716 13 C 2.911757 2.555186 1.505954 2.499608 3.996322 14 H 3.839197 3.335333 2.174459 3.375146 4.918772 15 H 3.503176 3.268315 2.106960 3.000799 4.536657 16 C 2.499608 1.505954 2.555186 2.911757 3.486066 17 H 3.375146 2.174459 3.335333 3.839197 4.296899 18 H 3.000800 2.106960 3.268315 3.503176 3.871419 19 O 2.931471 2.879656 3.838792 3.459239 3.097577 20 O 3.459238 3.838791 2.879658 2.931472 3.920296 21 C 3.294098 3.732597 3.732599 3.294098 3.384298 22 H 4.370121 4.732894 4.732896 4.370121 4.376471 23 H 2.935317 3.730752 3.730753 2.935318 2.765409 6 7 8 9 10 6 H 0.000000 7 C 3.868461 0.000000 8 H 4.722954 1.069979 0.000000 9 C 3.406751 1.357139 2.248111 0.000000 10 H 3.895763 2.248111 2.880433 1.069979 0.000000 11 H 2.497716 3.700518 4.438654 2.656885 2.370601 12 H 4.282384 2.656883 2.370600 3.700517 4.438653 13 C 3.486066 3.158094 3.378289 2.807154 2.640008 14 H 4.296899 3.298193 3.425984 2.781307 2.251182 15 H 3.871419 4.250671 4.428209 3.873144 3.619340 16 C 3.996322 2.807153 2.640007 3.158093 3.378288 17 H 4.918772 2.781306 2.251181 3.298192 3.425982 18 H 4.536658 3.873142 3.619339 4.250670 4.428208 19 O 3.920297 1.405914 2.065765 2.267697 3.314618 20 O 3.097578 2.267697 3.314618 1.405914 2.065765 21 C 3.384299 2.290409 3.254181 2.290409 3.254181 22 H 4.376472 3.025419 3.875861 3.025419 3.875861 23 H 2.765410 2.965618 3.911974 2.965618 3.911974 11 12 13 14 15 11 H 0.000000 12 H 4.888812 0.000000 13 C 2.207190 3.523194 0.000000 14 H 2.486805 4.183787 1.105112 0.000000 15 H 2.598457 4.219013 1.113799 1.762979 0.000000 16 C 3.523194 2.207190 1.542544 2.189287 2.174052 17 H 4.183787 2.486805 2.189287 2.315465 2.888036 18 H 4.219013 2.598457 2.174052 2.888036 2.259873 19 O 4.485836 2.952689 4.308104 4.609838 5.343729 20 O 2.952691 4.485834 3.867997 3.981109 4.825323 21 C 4.093228 4.093226 4.645024 4.941840 5.623976 22 H 4.973768 4.973766 5.618970 5.791403 6.628529 23 H 4.136499 4.136497 4.818039 5.322307 5.670269 16 17 18 19 20 16 C 0.000000 17 H 1.105112 0.000000 18 H 1.113799 1.762979 0.000000 19 O 3.867996 3.981108 4.825322 0.000000 20 O 4.308103 4.609837 5.343729 2.332742 0.000000 21 C 4.645023 4.941839 5.623976 1.455599 1.455599 22 H 5.618969 5.791402 6.628528 2.077950 2.077950 23 H 4.818038 5.322306 5.670268 2.083099 2.083099 21 22 23 21 C 0.000000 22 H 1.097017 0.000000 23 H 1.097616 1.866170 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): 1.9214383 1.0610179 0.9778696 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 380.7238305929 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.191359055747E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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=2.87D-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 0.000619898 -0.002158466 -0.000196990 2 6 0.016118301 -0.005980557 0.012352238 3 6 0.016118264 0.005980549 0.012352199 4 6 0.000619885 0.002158462 -0.000197006 5 1 -0.000835532 0.000205170 -0.000356916 6 1 -0.000835533 -0.000205170 -0.000356917 7 6 -0.015342039 0.001757560 -0.015393073 8 1 0.000283102 -0.000231944 0.000647778 9 6 -0.015342016 -0.001757559 -0.015393060 10 1 0.000283101 0.000231945 0.000647774 11 1 0.001303641 0.000457326 0.000833604 12 1 0.001303640 -0.000457326 0.000833604 13 6 0.001111227 0.000137244 0.001197742 14 1 -0.000813627 -0.000028347 0.000178814 15 1 0.000525409 -0.000164373 -0.000913909 16 6 0.001111236 -0.000137241 0.001197753 17 1 -0.000813626 0.000028347 0.000178816 18 1 0.000525411 0.000164373 -0.000913908 19 8 -0.002034227 -0.000570901 0.001116256 20 8 -0.002034208 0.000570910 0.001116271 21 6 -0.001653789 -0.000000003 0.000899522 22 1 -0.000152447 0.000000000 0.000114500 23 1 -0.000066071 0.000000000 0.000054909 ------------------------------------------------------------------- Cartesian Forces: Max 0.016118301 RMS 0.005232808 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 = 0.000003882 at pt 34 Maximum DWI gradient std dev = 0.005229471 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.28891 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643357 -0.724689 1.440682 2 6 0 1.109882 -1.386287 0.356464 3 6 0 1.109884 1.386287 0.356462 4 6 0 0.643358 0.724692 1.440681 5 1 0 0.117560 -1.235607 2.242742 6 1 0 0.117561 1.235612 2.242740 7 6 0 -0.664401 -0.677051 -1.036844 8 1 0 -0.205215 -1.443116 -1.625112 9 6 0 -0.664401 0.677049 -1.036845 10 1 0 -0.205214 1.443113 -1.625114 11 1 0 0.923810 2.449334 0.213915 12 1 0 0.923807 -2.449334 0.213919 13 6 0 2.119966 0.771389 -0.574776 14 1 0 2.017080 1.157352 -1.605281 15 1 0 3.116420 1.128398 -0.227387 16 6 0 2.119965 -0.771391 -0.574775 17 1 0 2.017078 -1.157355 -1.605280 18 1 0 3.116418 -1.128401 -0.227386 19 8 0 -1.716112 -1.166728 -0.243513 20 8 0 -1.716112 1.166728 -0.243515 21 6 0 -2.373338 0.000001 0.327937 22 1 0 -3.419251 0.000000 -0.003103 23 1 0 -2.202623 0.000001 1.412120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353102 0.000000 3 C 2.418554 2.772574 0.000000 4 C 1.449381 2.418554 1.353102 0.000000 5 H 1.086646 2.136692 3.378918 2.182324 0.000000 6 H 2.182324 3.378918 2.136692 1.086646 2.471219 7 C 2.801899 2.364826 3.057246 3.132611 3.417475 8 H 3.261182 2.378939 3.696166 3.849488 3.886842 9 C 3.132610 3.057244 2.364828 2.801900 3.876262 10 H 3.849486 3.696164 2.378940 3.261181 4.715934 11 H 3.414387 3.842776 1.088582 2.134947 4.283103 12 H 2.134947 1.088582 3.842776 3.414387 2.497857 13 C 2.912163 2.557937 1.505181 2.498923 3.997008 14 H 3.834982 3.337896 2.173442 3.369301 4.913421 15 H 3.511755 3.269666 2.105605 3.010226 4.547880 16 C 2.498923 1.505181 2.557937 2.912163 3.487624 17 H 3.369301 2.173442 3.337896 3.834982 4.292035 18 H 3.010227 2.105605 3.269666 3.511755 3.886666 19 O 2.932406 2.897312 3.855400 3.461370 3.090074 20 O 3.461369 3.855399 2.897314 2.932407 3.913443 21 C 3.296032 3.749057 3.749058 3.296033 3.376059 22 H 4.372010 4.750171 4.750172 4.372011 4.368017 23 H 2.936937 3.742846 3.742847 2.936937 2.756794 6 7 8 9 10 6 H 0.000000 7 C 3.876263 0.000000 8 H 4.715935 1.069470 0.000000 9 C 3.417475 1.354100 2.247667 0.000000 10 H 3.886841 2.247667 2.886228 1.069470 0.000000 11 H 2.497857 3.723049 4.450605 2.688458 2.381009 12 H 4.283103 2.688457 2.381008 3.723047 4.450603 13 C 3.487624 3.172410 3.378417 2.824023 2.638349 14 H 4.292035 3.298256 3.420734 2.782831 2.240679 15 H 3.886666 4.267256 4.427141 3.892755 3.617449 16 C 3.997008 2.824022 2.638348 3.172409 3.378416 17 H 4.913421 2.782830 2.240678 3.298255 3.420732 18 H 4.547881 3.892754 3.617448 4.267255 4.427140 19 O 3.913444 1.405438 2.065918 2.266051 3.317063 20 O 3.090075 2.266051 3.317063 1.405438 2.065918 21 C 3.376060 2.289430 3.255418 2.289430 3.255418 22 H 4.368018 3.019307 3.878598 3.019307 3.878598 23 H 2.756795 2.970177 3.911139 2.970177 3.911139 11 12 13 14 15 11 H 0.000000 12 H 4.898668 0.000000 13 C 2.206427 3.525038 0.000000 14 H 2.484740 4.184843 1.105212 0.000000 15 H 2.597529 4.219297 1.114026 1.762946 0.000000 16 C 3.525038 2.206427 1.542781 2.189196 2.173200 17 H 4.184843 2.484740 2.189196 2.314707 2.886487 18 H 4.219297 2.597529 2.173200 2.886487 2.256799 19 O 4.500482 2.970436 4.310630 4.603530 5.349881 20 O 2.970438 4.500480 3.870597 3.973816 4.832710 21 C 4.108944 4.108942 4.647549 4.934832 5.631972 22 H 4.990842 4.990840 5.621812 5.784473 6.636156 23 H 4.148434 4.148433 4.819499 5.315079 5.679215 16 17 18 19 20 16 C 0.000000 17 H 1.105212 0.000000 18 H 1.114026 1.762946 0.000000 19 O 3.870596 3.973815 4.832709 0.000000 20 O 4.310629 4.603528 5.349881 2.333457 0.000000 21 C 4.647548 4.934830 5.631971 1.455939 1.455939 22 H 5.621811 5.784472 6.636156 2.078397 2.078397 23 H 4.819498 5.315078 5.679214 2.083044 2.083044 21 22 23 21 C 0.000000 22 H 1.097051 0.000000 23 H 1.097541 1.866290 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): 1.9135401 1.0557689 0.9738370 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 380.3183065478 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.224217484974E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-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 0.000549925 -0.001628655 0.000029246 2 6 0.015518862 -0.005467292 0.011693687 3 6 0.015518828 0.005467285 0.011693649 4 6 0.000549915 0.001628652 0.000029234 5 1 -0.000731701 0.000176798 -0.000318816 6 1 -0.000731702 -0.000176797 -0.000318817 7 6 -0.014776770 0.001205519 -0.014790955 8 1 0.000035634 -0.000177817 0.000359584 9 6 -0.014776749 -0.001205523 -0.014790941 10 1 0.000035633 0.000177817 0.000359581 11 1 0.001478124 0.000481014 0.000966728 12 1 0.001478124 -0.000481014 0.000966728 13 6 0.001524891 0.000153850 0.001351590 14 1 -0.000849567 -0.000048593 0.000198469 15 1 0.000547354 -0.000141473 -0.000972237 16 6 0.001524901 -0.000153847 0.001351601 17 1 -0.000849567 0.000048593 0.000198470 18 1 0.000547356 0.000141473 -0.000972237 19 8 -0.002334737 -0.000467698 0.000930997 20 8 -0.002334723 0.000467709 0.000931014 21 6 -0.001696934 -0.000000001 0.000915923 22 1 -0.000163108 0.000000001 0.000131759 23 1 -0.000063990 0.000000000 0.000055744 ------------------------------------------------------------------- Cartesian Forces: Max 0.015518862 RMS 0.005015363 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 = 0.000002341 at pt 34 Maximum DWI gradient std dev = 0.003920905 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.54672 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643865 -0.726066 1.440742 2 6 0 1.123994 -1.391090 0.367078 3 6 0 1.123996 1.391090 0.367076 4 6 0 0.643866 0.726069 1.440741 5 1 0 0.109937 -1.233889 2.239590 6 1 0 0.109938 1.233894 2.239588 7 6 0 -0.677885 -0.675953 -1.050245 8 1 0 -0.205642 -1.445361 -1.622831 9 6 0 -0.677885 0.675952 -1.050246 10 1 0 -0.205641 1.445359 -1.622833 11 1 0 0.940876 2.454639 0.225158 12 1 0 0.940873 -2.454638 0.225162 13 6 0 2.121534 0.771518 -0.573469 14 1 0 2.007579 1.156766 -1.603237 15 1 0 3.122794 1.127101 -0.238220 16 6 0 2.121533 -0.771520 -0.573468 17 1 0 2.007577 -1.156769 -1.603235 18 1 0 3.122793 -1.127104 -0.238218 19 8 0 -1.717837 -1.167024 -0.242936 20 8 0 -1.717837 1.167024 -0.242938 21 6 0 -2.374924 0.000001 0.328790 22 1 0 -3.421113 0.000000 -0.001543 23 1 0 -2.203280 0.000001 1.412747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351124 0.000000 3 C 2.421908 2.782180 0.000000 4 C 1.452135 2.421908 1.351124 0.000000 5 H 1.086794 2.135258 3.380110 2.182814 0.000000 6 H 2.182814 3.380110 2.135258 1.086794 2.467783 7 C 2.820381 2.401456 3.086785 3.149238 3.428552 8 H 3.259528 2.393870 3.711216 3.849966 3.881057 9 C 3.149237 3.086784 2.401457 2.820381 3.884736 10 H 3.849965 3.711214 2.393870 3.259528 4.711291 11 H 3.418002 3.852700 1.088489 2.133966 4.284114 12 H 2.133966 1.088489 3.852700 3.418002 2.497719 13 C 2.912612 2.560583 1.504519 2.498522 3.997685 14 H 3.830218 3.339824 2.172040 3.363184 4.907503 15 H 3.521112 3.271524 2.105057 3.020732 4.559728 16 C 2.498522 1.504519 2.560583 2.912612 3.489069 17 H 3.363184 2.172040 3.339824 3.830218 4.286524 18 H 3.020732 2.105057 3.271524 3.521112 3.902337 19 O 2.933743 2.915189 3.871960 3.463554 3.083530 20 O 3.463553 3.871959 2.915190 2.933744 3.907439 21 C 3.297984 3.765505 3.765507 3.297984 3.368705 22 H 4.373945 4.767495 4.767496 4.373946 4.360444 23 H 2.938399 3.754905 3.754906 2.938400 2.749023 6 7 8 9 10 6 H 0.000000 7 C 3.884737 0.000000 8 H 4.711292 1.069045 0.000000 9 C 3.428552 1.351905 2.247407 0.000000 10 H 3.881056 2.247407 2.890720 1.069045 0.000000 11 H 2.497719 3.748019 4.465374 2.722273 2.397544 12 H 4.284114 2.722271 2.397543 3.748017 4.465372 13 C 3.489069 3.187356 3.381044 2.841337 2.640259 14 H 4.286524 3.297935 3.416108 2.783648 2.232042 15 H 3.902337 4.284338 4.428679 3.912555 3.618967 16 C 3.997685 2.841336 2.640259 3.187355 3.381043 17 H 4.907503 2.783646 2.232041 3.297934 3.416106 18 H 4.559729 3.912554 3.618966 4.284337 4.428678 19 O 3.907440 1.405133 2.065990 2.264908 3.318945 20 O 3.083531 2.264908 3.318945 1.405133 2.065990 21 C 3.368706 2.288797 3.256329 2.288797 3.256329 22 H 4.360445 3.013633 3.880321 3.013633 3.880322 23 H 2.749024 2.974907 3.910801 2.974907 3.910801 11 12 13 14 15 11 H 0.000000 12 H 4.909276 0.000000 13 C 2.205596 3.527018 0.000000 14 H 2.483013 4.186065 1.105360 0.000000 15 H 2.595735 4.219521 1.114161 1.762912 0.000000 16 C 3.527018 2.205596 1.543038 2.188994 2.172482 17 H 4.186064 2.483014 2.188994 2.313534 2.884967 18 H 4.219521 2.595735 2.172482 2.884967 2.254204 19 O 4.517112 2.990954 4.313695 4.596644 5.356747 20 O 2.990956 4.517111 3.873815 3.966010 4.840798 21 C 4.126805 4.126803 4.650532 4.927186 5.640635 22 H 5.010348 5.010346 5.625235 5.777042 6.644478 23 H 4.161890 4.161888 4.821235 5.307126 5.688858 16 17 18 19 20 16 C 0.000000 17 H 1.105360 0.000000 18 H 1.114161 1.762912 0.000000 19 O 3.873814 3.966009 4.840797 0.000000 20 O 4.313695 4.596643 5.356747 2.334048 0.000000 21 C 4.650531 4.927185 5.640634 1.456221 1.456221 22 H 5.625234 5.777041 6.644477 2.078789 2.078789 23 H 4.821234 5.307125 5.688858 2.083000 2.083000 21 22 23 21 C 0.000000 22 H 1.097101 0.000000 23 H 1.097463 1.866369 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): 1.9056399 1.0502561 0.9696647 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 379.8915739476 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.chk" B after Tr= 0.000106 0.000000 0.000068 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.255547465247E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=5.96D-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=1.90D-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 0.000506647 -0.001209492 0.000171062 2 6 0.014627724 -0.004802203 0.010887111 3 6 0.014627691 0.004802196 0.010887077 4 6 0.000506638 0.001209491 0.000171051 5 1 -0.000617284 0.000146469 -0.000275819 6 1 -0.000617285 -0.000146468 -0.000275819 7 6 -0.013964290 0.000814614 -0.013853739 8 1 -0.000172130 -0.000129858 0.000107196 9 6 -0.013964273 -0.000814622 -0.013853724 10 1 -0.000172132 0.000129858 0.000107194 11 1 0.001587660 0.000476282 0.001053042 12 1 0.001587660 -0.000476282 0.001053042 13 6 0.001852471 0.000150892 0.001439764 14 1 -0.000852918 -0.000065103 0.000214633 15 1 0.000542122 -0.000110487 -0.000988300 16 6 0.001852482 -0.000150889 0.001439776 17 1 -0.000852918 0.000065103 0.000214634 18 1 0.000542123 0.000110488 -0.000988300 19 8 -0.002550591 -0.000348723 0.000688198 20 8 -0.002550578 0.000348733 0.000688216 21 6 -0.001694632 0.000000002 0.000910677 22 1 -0.000169546 0.000000001 0.000148602 23 1 -0.000054640 0.000000000 0.000054426 ------------------------------------------------------------------- Cartesian Forces: Max 0.014627724 RMS 0.004711564 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 = 0.000001394 at pt 34 Maximum DWI gradient std dev = 0.003065367 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.80455 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644367 -0.727145 1.440936 2 6 0 1.138064 -1.395519 0.377525 3 6 0 1.138066 1.395520 0.377523 4 6 0 0.644368 0.727148 1.440935 5 1 0 0.103186 -1.232399 2.236724 6 1 0 0.103187 1.232403 2.236722 7 6 0 -0.691358 -0.675155 -1.063498 8 1 0 -0.208386 -1.447056 -1.622972 9 6 0 -0.691358 0.675153 -1.063499 10 1 0 -0.208385 1.447053 -1.622974 11 1 0 0.959994 2.460153 0.237888 12 1 0 0.959991 -2.460153 0.237892 13 6 0 2.123484 0.771643 -0.572016 14 1 0 1.997566 1.155991 -1.600926 15 1 0 3.129446 1.126108 -0.249735 16 6 0 2.123483 -0.771645 -0.572015 17 1 0 1.997565 -1.155994 -1.600924 18 1 0 3.129445 -1.126111 -0.249733 19 8 0 -1.719811 -1.167250 -0.242515 20 8 0 -1.719810 1.167250 -0.242517 21 6 0 -2.376596 0.000001 0.329688 22 1 0 -3.423151 0.000000 0.000316 23 1 0 -2.203832 0.000001 1.413387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349557 0.000000 3 C 2.424931 2.791039 0.000000 4 C 1.454292 2.424931 1.349557 0.000000 5 H 1.086939 2.134058 3.381355 2.183112 0.000000 6 H 2.183112 3.381355 2.134058 1.086939 2.464802 7 C 2.838848 2.437675 3.116252 3.165881 3.439954 8 H 3.260827 2.411964 3.727620 3.852516 3.878196 9 C 3.165880 3.116251 2.437676 2.838848 3.893780 10 H 3.852515 3.727618 2.411964 3.260827 4.708907 11 H 3.421376 3.862307 1.088417 2.133131 4.285371 12 H 2.133131 1.088417 3.862307 3.421376 2.497363 13 C 2.913095 2.563059 1.503959 2.498346 3.998350 14 H 3.824954 3.341139 2.170339 3.356780 4.901085 15 H 3.531081 3.273783 2.105143 3.032020 4.572010 16 C 2.498346 1.503959 2.563059 2.913095 3.490402 17 H 3.356780 2.170339 3.341139 3.824954 4.280426 18 H 3.032020 2.105143 3.273784 3.531081 3.918164 19 O 2.935479 2.933259 3.888405 3.465845 3.078016 20 O 3.465845 3.888404 2.933260 2.935479 3.902340 21 C 3.299974 3.781878 3.781879 3.299975 3.362278 22 H 4.375937 4.784814 4.784815 4.375938 4.353777 23 H 2.939683 3.766797 3.766798 2.939684 2.742084 6 7 8 9 10 6 H 0.000000 7 C 3.893781 0.000000 8 H 4.708908 1.068693 0.000000 9 C 3.439955 1.350307 2.247230 0.000000 10 H 3.878196 2.247230 2.894109 1.068693 0.000000 11 H 2.497363 3.775013 4.482655 2.758043 2.419564 12 H 4.285371 2.758041 2.419563 3.775012 4.482654 13 C 3.490402 3.202829 3.385964 2.859056 2.645431 14 H 4.280426 3.297307 3.412120 2.783944 2.225179 15 H 3.918164 4.301779 4.432615 3.932444 3.623521 16 C 3.998350 2.859055 2.645430 3.202828 3.385963 17 H 4.901085 2.783943 2.225178 3.297306 3.412119 18 H 4.572011 3.932443 3.623521 4.301778 4.432614 19 O 3.902342 1.404951 2.066001 2.264107 3.320340 20 O 3.078017 2.264107 3.320340 1.404951 2.066001 21 C 3.362279 2.288412 3.256991 2.288412 3.256991 22 H 4.353778 3.008360 3.881205 3.008360 3.881205 23 H 2.742085 2.979660 3.910915 2.979660 3.910915 11 12 13 14 15 11 H 0.000000 12 H 4.920306 0.000000 13 C 2.204704 3.529046 0.000000 14 H 2.481659 4.187399 1.105547 0.000000 15 H 2.593063 4.219666 1.114213 1.762885 0.000000 16 C 3.529046 2.204704 1.543288 2.188674 2.171933 17 H 4.187398 2.481660 2.188674 2.311985 2.883550 18 H 4.219666 2.593063 2.171933 2.883549 2.252218 19 O 4.535438 3.013922 4.317266 4.589294 5.364218 20 O 3.013924 4.535436 3.877626 3.957814 4.849437 21 C 4.146518 4.146516 4.653946 4.919032 5.649809 22 H 5.031973 5.031971 5.629223 5.769269 6.653358 23 H 4.176594 4.176592 4.823164 5.298503 5.698942 16 17 18 19 20 16 C 0.000000 17 H 1.105547 0.000000 18 H 1.114213 1.762885 0.000000 19 O 3.877625 3.957813 4.849435 0.000000 20 O 4.317266 4.589293 5.364218 2.334500 0.000000 21 C 4.653946 4.919031 5.649809 1.456453 1.456453 22 H 5.629222 5.769268 6.653357 2.079136 2.079136 23 H 4.823164 5.298502 5.698941 2.082970 2.082970 21 22 23 21 C 0.000000 22 H 1.097161 0.000000 23 H 1.097384 1.866416 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): 1.8978584 1.0445178 0.9653804 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 379.4496949346 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.284970168108E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=3.61D-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 0.000488787 -0.000891678 0.000256790 2 6 0.013601685 -0.004090595 0.010022664 3 6 0.013601658 0.004090590 0.010022635 4 6 0.000488778 0.000891676 0.000256780 5 1 -0.000505212 0.000117110 -0.000232357 6 1 -0.000505213 -0.000117110 -0.000232358 7 6 -0.013033415 0.000548239 -0.012745913 8 1 -0.000332086 -0.000091638 -0.000094697 9 6 -0.013033401 -0.000548248 -0.012745901 10 1 -0.000332087 0.000091637 -0.000094698 11 1 0.001637388 0.000449105 0.001095604 12 1 0.001637388 -0.000449105 0.001095605 13 6 0.002090304 0.000134176 0.001470877 14 1 -0.000829698 -0.000076656 0.000227113 15 1 0.000518036 -0.000078322 -0.000970674 16 6 0.002090314 -0.000134174 0.001470887 17 1 -0.000829697 0.000076657 0.000227115 18 1 0.000518037 0.000078322 -0.000970674 19 8 -0.002700597 -0.000233442 0.000416577 20 8 -0.002700587 0.000233452 0.000416595 21 6 -0.001658613 0.000000002 0.000891532 22 1 -0.000172619 0.000000001 0.000165004 23 1 -0.000039151 0.000000000 0.000051494 ------------------------------------------------------------------- Cartesian Forces: Max 0.013601685 RMS 0.004368173 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000799 at pt 34 Maximum DWI gradient std dev = 0.002547941 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.06239 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644894 -0.727993 1.441233 2 6 0 1.152083 -1.399532 0.387821 3 6 0 1.152085 1.399533 0.387819 4 6 0 0.644895 0.727996 1.441232 5 1 0 0.097310 -1.231137 2.234156 6 1 0 0.097311 1.231142 2.234154 7 6 0 -0.704823 -0.674566 -1.076543 8 1 0 -0.213170 -1.448306 -1.625264 9 6 0 -0.704822 0.674565 -1.076545 10 1 0 -0.213169 1.448303 -1.625266 11 1 0 0.980868 2.465717 0.251879 12 1 0 0.980865 -2.465716 0.251883 13 6 0 2.125791 0.771753 -0.570439 14 1 0 1.987207 1.155059 -1.598341 15 1 0 3.136259 1.125438 -0.261732 16 6 0 2.125790 -0.771755 -0.570438 17 1 0 1.987206 -1.155062 -1.598340 18 1 0 3.136257 -1.125441 -0.261731 19 8 0 -1.722037 -1.167406 -0.242284 20 8 0 -1.722036 1.167406 -0.242286 21 6 0 -2.378344 0.000001 0.330630 22 1 0 -3.425367 0.000000 0.002525 23 1 0 -2.204197 0.000001 1.414029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348288 0.000000 3 C 2.427610 2.799065 0.000000 4 C 1.455989 2.427610 1.348288 0.000000 5 H 1.087074 2.133039 3.382593 2.183296 0.000000 6 H 2.183296 3.382593 2.133039 1.087074 2.462279 7 C 2.857235 2.473467 3.145529 3.182470 3.451655 8 H 3.264741 2.432860 3.745212 3.856938 3.877975 9 C 3.182469 3.145527 2.473468 2.857235 3.903314 10 H 3.856936 3.745210 2.432861 3.264740 4.708603 11 H 3.424504 3.871427 1.088367 2.132396 4.286821 12 H 2.132396 1.088367 3.871427 3.424504 2.496851 13 C 2.913609 2.565317 1.503486 2.498357 3.999008 14 H 3.819254 3.341887 2.168417 3.350103 4.894250 15 H 3.541496 3.276331 2.105705 3.043836 4.584552 16 C 2.498357 1.503486 2.565317 2.913610 3.491635 17 H 3.350103 2.168417 3.341887 3.819254 4.273818 18 H 3.043837 2.105705 3.276331 3.541496 3.933933 19 O 2.937631 2.951521 3.904712 3.468305 3.073571 20 O 3.468304 3.904711 2.951523 2.937631 3.898179 21 C 3.302028 3.798141 3.798143 3.302028 3.356780 22 H 4.378000 4.802103 4.802104 4.378001 4.348003 23 H 2.940755 3.778414 3.778415 2.940756 2.735918 6 7 8 9 10 6 H 0.000000 7 C 3.903314 0.000000 8 H 4.708604 1.068405 0.000000 9 C 3.451655 1.349131 2.247086 0.000000 10 H 3.877975 2.247086 2.896609 1.068405 0.000000 11 H 2.496851 3.803635 4.502107 2.795441 2.446330 12 H 4.286820 2.795439 2.446330 3.803634 4.502106 13 C 3.491635 3.218751 3.392942 2.877145 2.653510 14 H 4.273818 3.296487 3.408797 2.783913 2.219994 15 H 3.933933 4.319472 4.438699 3.952355 3.630721 16 C 3.999008 2.877144 2.653510 3.218750 3.392941 17 H 4.894250 2.783912 2.219993 3.296486 3.408795 18 H 4.584553 3.952354 3.630720 4.319471 4.438698 19 O 3.898180 1.404850 2.065967 2.263531 3.321334 20 O 3.073572 2.263531 3.321334 1.404850 2.065967 21 C 3.356781 2.288199 3.257467 2.288199 3.257468 22 H 4.348004 3.003463 3.881430 3.003463 3.881430 23 H 2.735919 2.984312 3.911405 2.984312 3.911405 11 12 13 14 15 11 H 0.000000 12 H 4.931433 0.000000 13 C 2.203763 3.531045 0.000000 14 H 2.480697 4.188803 1.105763 0.000000 15 H 2.589566 4.219705 1.114198 1.762872 0.000000 16 C 3.531045 2.203763 1.543508 2.188242 2.171563 17 H 4.188803 2.480697 2.188242 2.310122 2.882277 18 H 4.219705 2.589566 2.171563 2.882277 2.250879 19 O 4.555159 3.038995 4.321320 4.581619 5.372201 20 O 3.038997 4.555158 3.882010 3.949371 4.858515 21 C 4.167765 4.167763 4.657764 4.910512 5.659359 22 H 5.055378 5.055376 5.633759 5.761327 6.662685 23 H 4.192253 4.192251 4.825196 5.289273 5.709225 16 17 18 19 20 16 C 0.000000 17 H 1.105763 0.000000 18 H 1.114198 1.762872 0.000000 19 O 3.882009 3.949369 4.858514 0.000000 20 O 4.321319 4.581617 5.372201 2.334812 0.000000 21 C 4.657763 4.910511 5.659359 1.456643 1.456643 22 H 5.633759 5.761326 6.662684 2.079448 2.079448 23 H 4.825195 5.289272 5.709225 2.082953 2.082953 21 22 23 21 C 0.000000 22 H 1.097228 0.000000 23 H 1.097306 1.866441 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): 1.8902758 1.0385829 0.9610012 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 378.9971966961 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.chk" B after Tr= 0.000124 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312310861518E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=2.15D-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 0.000494430 -0.000655790 0.000308706 2 6 0.012533128 -0.003399055 0.009152377 3 6 0.012533104 0.003399051 0.009152353 4 6 0.000494422 0.000655789 0.000308696 5 1 -0.000402708 0.000090541 -0.000191392 6 1 -0.000402709 -0.000090541 -0.000191393 7 6 -0.012058722 0.000369545 -0.011575380 8 1 -0.000446098 -0.000063226 -0.000244166 9 6 -0.012058712 -0.000369554 -0.011575369 10 1 -0.000446099 0.000063226 -0.000244168 11 1 0.001635826 0.000406056 0.001100732 12 1 0.001635827 -0.000406056 0.001100733 13 6 0.002246070 0.000110241 0.001456996 14 1 -0.000786080 -0.000082955 0.000235797 15 1 0.000482534 -0.000049705 -0.000928105 16 6 0.002246080 -0.000110239 0.001457006 17 1 -0.000786080 0.000082955 0.000235798 18 1 0.000482535 0.000049705 -0.000928105 19 8 -0.002803461 -0.000134368 0.000138386 20 8 -0.002803451 0.000134377 0.000138403 21 6 -0.001597739 0.000000003 0.000863798 22 1 -0.000173024 0.000000001 0.000180896 23 1 -0.000019075 0.000000000 0.000047405 ------------------------------------------------------------------- Cartesian Forces: Max 0.012533128 RMS 0.004013616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000419 at pt 34 Maximum DWI gradient std dev = 0.002303600 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 = 2.32024 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645481 -0.728663 1.441617 2 6 0 1.166053 -1.403112 0.397980 3 6 0 1.166055 1.403113 0.397978 4 6 0 0.645481 0.728666 1.441615 5 1 0 0.092282 -1.230098 2.231889 6 1 0 0.092283 1.230103 2.231887 7 6 0 -0.718284 -0.674128 -1.089338 8 1 0 -0.219726 -1.449210 -1.629410 9 6 0 -0.718284 0.674126 -1.089339 10 1 0 -0.219725 1.449207 -1.629412 11 1 0 1.003190 2.471183 0.266902 12 1 0 1.003187 -2.471183 0.266906 13 6 0 2.128434 0.771841 -0.568762 14 1 0 1.976665 1.154010 -1.595479 15 1 0 3.143148 1.125074 -0.274031 16 6 0 2.128433 -0.771843 -0.568761 17 1 0 1.976664 -1.154014 -1.595477 18 1 0 3.143146 -1.125077 -0.274030 19 8 0 -1.724527 -1.167498 -0.242273 20 8 0 -1.724526 1.167498 -0.242275 21 6 0 -2.380160 0.000001 0.331618 22 1 0 -3.427763 0.000000 0.005137 23 1 0 -2.204294 0.000001 1.414664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347239 0.000000 3 C 2.429948 2.806224 0.000000 4 C 1.457329 2.429948 1.347239 0.000000 5 H 1.087196 2.132167 3.383787 2.183419 0.000000 6 H 2.183419 3.383787 2.132167 1.087196 2.460201 7 C 2.875511 2.508837 3.174551 3.198971 3.463621 8 H 3.270929 2.456180 3.763832 3.863020 3.880076 9 C 3.198970 3.174550 2.508838 2.875511 3.913265 10 H 3.863019 3.763831 2.456180 3.270928 4.710166 11 H 3.427379 3.879932 1.088339 2.131730 4.288404 12 H 2.131730 1.088339 3.879932 3.427379 2.496236 13 C 2.914153 2.567331 1.503085 2.498525 3.999665 14 H 3.813195 3.342132 2.166336 3.343188 4.887086 15 H 3.552201 3.279059 2.106608 3.055965 4.597200 16 C 2.498525 1.503085 2.567331 2.914153 3.492785 17 H 3.343188 2.166336 3.342132 3.813195 4.266780 18 H 3.055965 2.106608 3.279059 3.552201 3.949485 19 O 2.940237 2.969998 3.920896 3.471002 3.070210 20 O 3.471002 3.920894 2.969999 2.940237 3.894964 21 C 3.304171 3.814283 3.814284 3.304172 3.352184 22 H 4.380153 4.819357 4.819358 4.380154 4.343073 23 H 2.941580 3.789672 3.789673 2.941581 2.730432 6 7 8 9 10 6 H 0.000000 7 C 3.913266 0.000000 8 H 4.710168 1.068171 0.000000 9 C 3.463621 1.348255 2.246952 0.000000 10 H 3.880075 2.246952 2.898416 1.068171 0.000000 11 H 2.496236 3.833516 4.523384 2.834127 2.477088 12 H 4.288404 2.834126 2.477088 3.833515 4.523383 13 C 3.492785 3.235063 3.401749 2.895574 2.664142 14 H 4.266780 3.295607 3.406177 2.783742 2.216399 15 H 3.949485 4.337339 4.446673 3.972246 3.640197 16 C 3.999665 2.895574 2.664142 3.235062 3.401748 17 H 4.887086 2.783740 2.216398 3.295605 3.406175 18 H 4.597201 3.972245 3.640196 4.337338 4.446673 19 O 3.894965 1.404798 2.065898 2.263101 3.322007 20 O 3.070210 2.263101 3.322007 1.404798 2.065898 21 C 3.352185 2.288099 3.257809 2.288099 3.257809 22 H 4.343074 2.998933 3.881167 2.998933 3.881167 23 H 2.730433 2.988763 3.912175 2.988763 3.912175 11 12 13 14 15 11 H 0.000000 12 H 4.942366 0.000000 13 C 2.202787 3.532949 0.000000 14 H 2.480133 4.190246 1.105999 0.000000 15 H 2.585351 4.219609 1.114129 1.762879 0.000000 16 C 3.532949 2.202787 1.543685 2.187715 2.171360 17 H 4.190246 2.480134 2.187715 2.308024 2.881170 18 H 4.219610 2.585351 2.171360 2.881170 2.250150 19 O 4.575992 3.065824 4.325845 4.573772 5.380627 20 O 3.065826 4.575990 3.886957 3.940833 4.867962 21 C 4.190225 4.190224 4.661957 4.901772 5.669173 22 H 5.080218 5.080216 5.638831 5.753395 6.672375 23 H 4.208569 4.208567 4.827240 5.279500 5.719494 16 17 18 19 20 16 C 0.000000 17 H 1.105999 0.000000 18 H 1.114129 1.762879 0.000000 19 O 3.886957 3.940831 4.867961 0.000000 20 O 4.325845 4.573771 5.380627 2.334997 0.000000 21 C 4.661956 4.901771 5.669173 1.456798 1.456798 22 H 5.638831 5.753394 6.672374 2.079731 2.079731 23 H 4.827239 5.279499 5.719493 2.082948 2.082948 21 22 23 21 C 0.000000 22 H 1.097298 0.000000 23 H 1.097232 1.866453 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): 1.8829414 1.0324713 0.9565353 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 378.5372393641 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.337516871394E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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 0.000521845 -0.000482609 0.000341500 2 6 0.011473929 -0.002765469 0.008306171 3 6 0.011473908 0.002765467 0.008306150 4 6 0.000521838 0.000482608 0.000341492 5 1 -0.000313040 0.000067761 -0.000154656 6 1 -0.000313041 -0.000067761 -0.000154657 7 6 -0.011083663 0.000250085 -0.010410489 8 1 -0.000520535 -0.000043092 -0.000346364 9 6 -0.011083657 -0.000250094 -0.010410481 10 1 -0.000520536 0.000043092 -0.000346365 11 1 0.001592844 0.000353477 0.001075936 12 1 0.001592845 -0.000353477 0.001075937 13 6 0.002332436 0.000084688 0.001411209 14 1 -0.000727975 -0.000084431 0.000240759 15 1 0.000441408 -0.000026978 -0.000868393 16 6 0.002332445 -0.000084687 0.001411218 17 1 -0.000727974 0.000084431 0.000240760 18 1 0.000441409 0.000026977 -0.000868393 19 8 -0.002874000 -0.000057354 -0.000130620 20 8 -0.002873990 0.000057362 -0.000130603 21 6 -0.001519091 0.000000003 0.000831203 22 1 -0.000171327 0.000000001 0.000196142 23 1 0.000003922 0.000000000 0.000042545 ------------------------------------------------------------------- Cartesian Forces: Max 0.011473929 RMS 0.003664708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002271111 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.57809 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646163 -0.729194 1.442080 2 6 0 1.179982 -1.406261 0.408011 3 6 0 1.179983 1.406261 0.408009 4 6 0 0.646164 0.729197 1.442079 5 1 0 0.088060 -1.229265 2.229911 6 1 0 0.088061 1.229270 2.229909 7 6 0 -0.731749 -0.673798 -1.101858 8 1 0 -0.227810 -1.449852 -1.635121 9 6 0 -0.731749 0.673796 -1.101859 10 1 0 -0.227809 1.449849 -1.635123 11 1 0 1.026653 2.476427 0.282738 12 1 0 1.026651 -2.476427 0.282742 13 6 0 2.131391 0.771905 -0.567000 14 1 0 1.966097 1.152887 -1.592336 15 1 0 3.150057 1.124975 -0.286468 16 6 0 2.131390 -0.771907 -0.566999 17 1 0 1.966095 -1.152890 -1.592335 18 1 0 3.150056 -1.124978 -0.286467 19 8 0 -1.727301 -1.167536 -0.242509 20 8 0 -1.727301 1.167536 -0.242511 21 6 0 -2.382035 0.000001 0.332655 22 1 0 -3.430344 0.000000 0.008212 23 1 0 -2.204039 0.000001 1.415282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346358 0.000000 3 C 2.431961 2.812522 0.000000 4 C 1.458391 2.431961 1.346358 0.000000 5 H 1.087303 2.131418 3.384911 2.183514 0.000000 6 H 2.183514 3.384911 2.131418 1.087303 2.458535 7 C 2.893671 2.543801 3.203290 3.215377 3.475818 8 H 3.279077 2.481565 3.783338 3.870561 3.884187 9 C 3.215377 3.203289 2.543802 2.893671 3.923572 10 H 3.870560 3.783337 2.481566 3.279076 4.713376 11 H 3.429994 3.887733 1.088328 2.131117 4.290058 12 H 2.131117 1.088328 3.887733 3.429994 2.495563 13 C 2.914722 2.569091 1.502740 2.498824 4.000324 14 H 3.806854 3.341946 2.164152 3.336077 4.879677 15 H 3.563048 3.281868 2.107751 3.068224 4.609820 16 C 2.498824 1.502740 2.569091 2.914722 3.493863 17 H 3.336077 2.164152 3.341946 3.806854 4.259391 18 H 3.068225 2.107751 3.281868 3.563048 3.964701 19 O 2.943351 2.988722 3.936993 3.474013 3.067932 20 O 3.474012 3.936991 2.988723 2.943351 3.892693 21 C 3.306438 3.830302 3.830303 3.306439 3.348439 22 H 4.382421 4.836581 4.836582 4.382421 4.338918 23 H 2.942124 3.800496 3.800497 2.942125 2.725515 6 7 8 9 10 6 H 0.000000 7 C 3.923573 0.000000 8 H 4.713377 1.067981 0.000000 9 C 3.475819 1.347594 2.246821 0.000000 10 H 3.884186 2.246821 2.899701 1.067981 0.000000 11 H 2.495563 3.864324 4.546155 2.873772 2.511121 12 H 4.290058 2.873770 2.511120 3.864323 4.546154 13 C 3.493863 3.251723 3.412171 2.914321 2.676998 14 H 4.259391 3.294802 3.404307 2.783607 2.214326 15 H 3.964701 4.355326 4.456297 3.992098 3.651629 16 C 4.000324 2.914321 2.676998 3.251722 3.412171 17 H 4.879677 2.783605 2.214325 3.294800 3.404305 18 H 4.609821 3.992097 3.651628 4.355326 4.456297 19 O 3.892694 1.404771 2.065804 2.262766 3.322433 20 O 3.067932 2.262766 3.322432 1.404771 2.065804 21 C 3.348440 2.288072 3.258052 2.288072 3.258052 22 H 4.338919 2.994774 3.880572 2.994774 3.880572 23 H 2.725516 2.992931 3.913121 2.992931 3.913121 11 12 13 14 15 11 H 0.000000 12 H 4.952854 0.000000 13 C 2.201794 3.534709 0.000000 14 H 2.479963 4.191705 1.106248 0.000000 15 H 2.580555 4.219354 1.114019 1.762905 0.000000 16 C 3.534709 2.201794 1.543812 2.187114 2.171300 17 H 4.191705 2.479963 2.187114 2.305776 2.880230 18 H 4.219355 2.580555 2.171300 2.880230 2.249953 19 O 4.597676 3.094080 4.330846 4.565915 5.389450 20 O 3.094082 4.597674 3.892469 3.932356 4.877742 21 C 4.213590 4.213588 4.666501 4.892953 5.679166 22 H 5.106161 5.106159 5.644431 5.745648 6.682372 23 H 4.225248 4.225246 4.829206 5.269245 5.729561 16 17 18 19 20 16 C 0.000000 17 H 1.106248 0.000000 18 H 1.114019 1.762905 0.000000 19 O 3.892469 3.932355 4.877741 0.000000 20 O 4.330846 4.565914 5.389449 2.335073 0.000000 21 C 4.666500 4.892951 5.679166 1.456926 1.456926 22 H 5.644430 5.745647 6.682371 2.079990 2.079990 23 H 4.829206 5.269244 5.729561 2.082954 2.082954 21 22 23 21 C 0.000000 22 H 1.097367 0.000000 23 H 1.097162 1.866459 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): 1.8758810 1.0261958 0.9519831 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 378.0718526931 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.chk" B after Tr= 0.000146 0.000000 0.000028 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.360609836933E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-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=1.46D-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 0.000569025 -0.000356028 0.000364158 2 6 0.010451397 -0.002208176 0.007500054 3 6 0.010451379 0.002208174 0.007500036 4 6 0.000569018 0.000356028 0.000364151 5 1 -0.000236860 0.000049128 -0.000122857 6 1 -0.000236861 -0.000049127 -0.000122858 7 6 -0.010133911 0.000169909 -0.009292523 8 1 -0.000563084 -0.000029253 -0.000409524 9 6 -0.010133904 -0.000169917 -0.009292515 10 1 -0.000563085 0.000029253 -0.000409525 11 1 0.001518389 0.000296904 0.001028659 12 1 0.001518391 -0.000296904 0.001028660 13 6 0.002363329 0.000061440 0.001345917 14 1 -0.000660673 -0.000081998 0.000242213 15 1 0.000398714 -0.000010597 -0.000797952 16 6 0.002363338 -0.000061438 0.001345926 17 1 -0.000660672 0.000081999 0.000242214 18 1 0.000398715 0.000010597 -0.000797952 19 8 -0.002922195 -0.000003092 -0.000380238 20 8 -0.002922186 0.000003099 -0.000380222 21 6 -0.001428578 0.000000003 0.000796429 22 1 -0.000167960 0.000000001 0.000210543 23 1 0.000028273 0.000000000 0.000037204 ------------------------------------------------------------------- Cartesian Forces: Max 0.010451397 RMS 0.003330950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002387066 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.83595 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646985 -0.729615 1.442626 2 6 0 1.193877 -1.408994 0.417920 3 6 0 1.193878 1.408994 0.417918 4 6 0 0.646986 0.729617 1.442624 5 1 0 0.084596 -1.228616 2.228210 6 1 0 0.084597 1.228621 2.228208 7 6 0 -0.745223 -0.673546 -1.114087 8 1 0 -0.237211 -1.450300 -1.642135 9 6 0 -0.745223 0.673545 -1.114088 10 1 0 -0.237210 1.450298 -1.642137 11 1 0 1.050965 2.481350 0.299180 12 1 0 1.050963 -2.481350 0.299184 13 6 0 2.134648 0.771944 -0.565162 14 1 0 1.955647 1.151728 -1.588915 15 1 0 3.156957 1.125092 -0.298899 16 6 0 2.134647 -0.771946 -0.565161 17 1 0 1.955645 -1.151732 -1.588914 18 1 0 3.156955 -1.125095 -0.298897 19 8 0 -1.730387 -1.167532 -0.243016 20 8 0 -1.730387 1.167532 -0.243018 21 6 0 -2.383962 0.000001 0.333744 22 1 0 -3.433115 0.000001 0.011816 23 1 0 -2.203353 0.000001 1.415875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345610 0.000000 3 C 2.433673 2.817988 0.000000 4 C 1.459232 2.433673 1.345610 0.000000 5 H 1.087395 2.130772 3.385949 2.183599 0.000000 6 H 2.183599 3.385949 2.130772 1.087395 2.457237 7 C 2.911729 2.578379 3.231738 3.231701 3.488217 8 H 3.288912 2.508694 3.803604 3.879380 3.890023 9 C 3.231700 3.231737 2.578380 2.911730 3.934180 10 H 3.879379 3.803603 2.508695 3.288911 4.718022 11 H 3.432341 3.894778 1.088334 2.130548 4.291722 12 H 2.130548 1.088334 3.894778 3.432341 2.494864 13 C 2.915310 2.570601 1.502441 2.499227 4.000985 14 H 3.800301 3.341404 2.161911 3.328814 4.872096 15 H 3.573905 3.284677 2.109053 3.080464 4.622296 16 C 2.499227 1.502441 2.570601 2.915310 3.494879 17 H 3.328814 2.161911 3.341404 3.800301 4.251726 18 H 3.080464 2.109053 3.284677 3.573906 3.979495 19 O 2.947042 3.007733 3.953056 3.477422 3.066733 20 O 3.477421 3.953054 3.007734 2.947042 3.891357 21 C 3.308866 3.846203 3.846204 3.308867 3.345487 22 H 4.384834 4.853786 4.853787 4.384835 4.335458 23 H 2.942360 3.810821 3.810822 2.942361 2.721048 6 7 8 9 10 6 H 0.000000 7 C 3.934181 0.000000 8 H 4.718023 1.067829 0.000000 9 C 3.488217 1.347091 2.246692 0.000000 10 H 3.890022 2.246692 2.900598 1.067829 0.000000 11 H 2.494864 3.895766 4.570118 2.914066 2.547779 12 H 4.291722 2.914065 2.547778 3.895764 4.570117 13 C 3.494879 3.268703 3.424026 2.933370 2.691793 14 H 4.251726 3.294205 3.403235 2.783670 2.213729 15 H 3.979495 4.373401 4.467360 4.011912 3.664753 16 C 4.000985 2.933369 2.691793 3.268702 3.424025 17 H 4.872096 2.783668 2.213728 3.294204 3.403234 18 H 4.622296 4.011911 3.664752 4.373401 4.467359 19 O 3.891358 1.404755 2.065688 2.262494 3.322672 20 O 3.066734 2.262494 3.322672 1.404755 2.065688 21 C 3.345488 2.288088 3.258222 2.288088 3.258222 22 H 4.335459 2.991001 3.879785 2.991001 3.879785 23 H 2.721049 2.996752 3.914144 2.996752 3.914143 11 12 13 14 15 11 H 0.000000 12 H 4.962700 0.000000 13 C 2.200802 3.536296 0.000000 14 H 2.480171 4.193165 1.106503 0.000000 15 H 2.575332 4.218926 1.113878 1.762952 0.000000 16 C 3.536296 2.200802 1.543889 2.186467 2.171351 17 H 4.193164 2.480171 2.186467 2.303460 2.879447 18 H 4.218926 2.575332 2.171351 2.879447 2.250187 19 O 4.619983 3.123460 4.336340 4.558208 5.398646 20 O 3.123462 4.619981 3.898559 3.924096 4.887847 21 C 4.237572 4.237570 4.671377 4.884189 5.689275 22 H 5.132899 5.132897 5.650557 5.738255 6.692639 23 H 4.242015 4.242013 4.831010 5.258567 5.739268 16 17 18 19 20 16 C 0.000000 17 H 1.106503 0.000000 18 H 1.113878 1.762952 0.000000 19 O 3.898558 3.924095 4.887846 0.000000 20 O 4.336339 4.558207 5.398645 2.335064 0.000000 21 C 4.671377 4.884187 5.689274 1.457033 1.457033 22 H 5.650556 5.738254 6.692639 2.080229 2.080229 23 H 4.831010 5.258566 5.739268 2.082967 2.082967 21 22 23 21 C 0.000000 22 H 1.097433 0.000000 23 H 1.097100 1.866466 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): 1.8691048 1.0197632 0.9473398 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 377.6021817794 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.chk" B after Tr= 0.000158 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381657488691E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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 0.000633232 -0.000263641 0.000381913 2 6 0.009478613 -0.001732900 0.006741453 3 6 0.009478597 0.001732898 0.006741438 4 6 0.000633225 0.000263640 0.000381907 5 1 -0.000173226 0.000034542 -0.000095916 6 1 -0.000173227 -0.000034542 -0.000095916 7 6 -0.009224804 0.000115721 -0.008244903 8 1 -0.000581093 -0.000019878 -0.000442373 9 6 -0.009224799 -0.000115729 -0.008244898 10 1 -0.000581093 0.000019878 -0.000442374 11 1 0.001421681 0.000240747 0.000965550 12 1 0.001421682 -0.000240747 0.000965551 13 6 0.002351798 0.000042579 0.001271580 14 1 -0.000588589 -0.000076804 0.000240480 15 1 0.000357078 0.000000161 -0.000721742 16 6 0.002351806 -0.000042578 0.001271588 17 1 -0.000588588 0.000076804 0.000240481 18 1 0.000357079 -0.000000161 -0.000721742 19 8 -0.002953808 0.000030956 -0.000604412 20 8 -0.002953799 -0.000030950 -0.000604398 21 6 -0.001331151 0.000000003 0.000761309 22 1 -0.000163240 0.000000001 0.000223837 23 1 0.000052626 0.000000000 0.000031588 ------------------------------------------------------------------- Cartesian Forces: Max 0.009478613 RMS 0.003017342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002592981 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.09382 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647997 -0.729948 1.443260 2 6 0 1.207740 -1.411335 0.427709 3 6 0 1.207742 1.411336 0.427707 4 6 0 0.647998 0.729950 1.443258 5 1 0 0.081851 -1.228126 2.226772 6 1 0 0.081852 1.228130 2.226770 7 6 0 -0.758711 -0.673353 -1.126021 8 1 0 -0.247752 -1.450607 -1.650228 9 6 0 -0.758711 0.673351 -1.126022 10 1 0 -0.247751 1.450604 -1.650230 11 1 0 1.075852 2.485880 0.316040 12 1 0 1.075849 -2.485880 0.316044 13 6 0 2.138197 0.771960 -0.563251 14 1 0 1.945450 1.150570 -1.585219 15 1 0 3.163831 1.125374 -0.311190 16 6 0 2.138196 -0.771962 -0.563249 17 1 0 1.945449 -1.150573 -1.585217 18 1 0 3.163830 -1.125377 -0.311189 19 8 0 -1.733816 -1.167497 -0.243817 20 8 0 -1.733816 1.167497 -0.243818 21 6 0 -2.385933 0.000001 0.334892 22 1 0 -3.436083 0.000001 0.016016 23 1 0 -2.202159 0.000001 1.416434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344970 0.000000 3 C 2.435109 2.822671 0.000000 4 C 1.459898 2.435109 1.344970 0.000000 5 H 1.087472 2.130216 3.386890 2.183684 0.000000 6 H 2.183684 3.386890 2.130216 1.087472 2.456256 7 C 2.929716 2.612590 3.259898 3.247967 3.500792 8 H 3.300209 2.537286 3.824524 3.889325 3.897340 9 C 3.247966 3.259897 2.612591 2.929716 3.945046 10 H 3.889324 3.824523 2.537286 3.300208 4.723915 11 H 3.434419 3.901045 1.088352 2.130016 4.293341 12 H 2.130016 1.088352 3.901045 3.434419 2.494165 13 C 2.915905 2.571872 1.502180 2.499707 4.001640 14 H 3.793602 3.340577 2.159649 3.321442 4.864409 15 H 3.584652 3.287424 2.110457 3.092550 4.634524 16 C 2.499707 1.502180 2.571872 2.915905 3.495834 17 H 3.321442 2.159649 3.340577 3.793602 4.243851 18 H 3.092550 2.110457 3.287424 3.584653 3.993794 19 O 2.951391 3.027071 3.969142 3.481317 3.066616 20 O 3.481316 3.969141 3.027072 2.951392 3.890948 21 C 3.311501 3.861991 3.861992 3.311501 3.343272 22 H 4.387432 4.870981 4.870982 4.387432 4.332620 23 H 2.942267 3.820584 3.820585 2.942268 2.716919 6 7 8 9 10 6 H 0.000000 7 C 3.945047 0.000000 8 H 4.723916 1.067705 0.000000 9 C 3.500792 1.346704 2.246568 0.000000 10 H 3.897340 2.246568 2.901210 1.067705 0.000000 11 H 2.494165 3.927584 4.595004 2.954729 2.586491 12 H 4.293341 2.954727 2.586490 3.927582 4.595002 13 C 3.495834 3.285988 3.437160 2.952712 2.708288 14 H 4.243851 3.293941 3.403011 2.784077 2.214583 15 H 3.993794 4.391549 4.479687 4.031701 3.679361 16 C 4.001640 2.952711 2.708288 3.285987 3.437159 17 H 4.864408 2.784076 2.214582 3.293940 3.403009 18 H 4.634524 4.031700 3.679360 4.391549 4.479686 19 O 3.890949 1.404740 2.065558 2.262265 3.322776 20 O 3.066616 2.262265 3.322776 1.404740 2.065558 21 C 3.343273 2.288127 3.258340 2.288127 3.258340 22 H 4.332621 2.987637 3.878928 2.987637 3.878928 23 H 2.716920 3.000171 3.915148 3.000171 3.915148 11 12 13 14 15 11 H 0.000000 12 H 4.971760 0.000000 13 C 2.199829 3.537691 0.000000 14 H 2.480734 4.194612 1.106759 0.000000 15 H 2.569835 4.218322 1.113716 1.763019 0.000000 16 C 3.537691 2.199829 1.543922 2.185796 2.171485 17 H 4.194612 2.480734 2.185796 2.301144 2.878808 18 H 4.218323 2.569835 2.171485 2.878808 2.250751 19 O 4.642719 3.153695 4.342351 4.550802 5.408211 20 O 3.153697 4.642717 3.905249 3.916202 4.898292 21 C 4.261913 4.261912 4.676573 4.875604 5.699454 22 H 5.160151 5.160149 5.657213 5.731375 6.703163 23 H 4.258617 4.258615 4.832573 5.247513 5.748478 16 17 18 19 20 16 C 0.000000 17 H 1.106759 0.000000 18 H 1.113716 1.763019 0.000000 19 O 3.905248 3.916201 4.898291 0.000000 20 O 4.342351 4.550801 5.408211 2.334994 0.000000 21 C 4.676572 4.875603 5.699453 1.457124 1.457124 22 H 5.657212 5.731374 6.703162 2.080451 2.080451 23 H 4.832572 5.247512 5.748478 2.082986 2.082986 21 22 23 21 C 0.000000 22 H 1.097495 0.000000 23 H 1.097045 1.866477 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): 1.8626122 1.0131766 0.9425967 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 377.1287142225 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.400756472740E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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 0.000710860 -0.000196215 0.000397794 2 6 0.008560964 -0.001337733 0.006032795 3 6 0.008560951 0.001337732 0.006032783 4 6 0.000710853 0.000196214 0.000397789 5 1 -0.000120427 0.000023556 -0.000073243 6 1 -0.000120429 -0.000023556 -0.000073244 7 6 -0.008365542 0.000078827 -0.007279663 8 1 -0.000580876 -0.000013525 -0.000452744 9 6 -0.008365539 -0.000078833 -0.007279659 10 1 -0.000580876 0.000013524 -0.000452745 11 1 0.001310719 0.000188192 0.000892171 12 1 0.001310720 -0.000188192 0.000892172 13 6 0.002309131 0.000028709 0.001196082 14 1 -0.000515168 -0.000069983 0.000235905 15 1 0.000318018 0.000006517 -0.000643442 16 6 0.002309138 -0.000028708 0.001196089 17 1 -0.000515167 0.000069983 0.000235906 18 1 0.000318018 -0.000006517 -0.000643441 19 8 -0.002971489 0.000048881 -0.000799881 20 8 -0.002971480 -0.000048877 -0.000799868 21 6 -0.001230869 0.000000003 0.000726917 22 1 -0.000157383 0.000000001 0.000235716 23 1 0.000075874 0.000000000 0.000025812 ------------------------------------------------------------------- Cartesian Forces: Max 0.008560964 RMS 0.002726213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002845815 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.35168 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649253 -0.730210 1.443994 2 6 0 1.221568 -1.413315 0.437372 3 6 0 1.221569 1.413316 0.437370 4 6 0 0.649254 0.730213 1.443992 5 1 0 0.079799 -1.227766 2.225590 6 1 0 0.079800 1.227771 2.225587 7 6 0 -0.772217 -0.673204 -1.137659 8 1 0 -0.259284 -1.450808 -1.659207 9 6 0 -0.772217 0.673202 -1.137660 10 1 0 -0.259283 1.450805 -1.659209 11 1 0 1.101056 2.489970 0.333139 12 1 0 1.101053 -2.489969 0.333143 13 6 0 2.142031 0.771958 -0.561260 14 1 0 1.935634 1.149438 -1.581252 15 1 0 3.170679 1.125776 -0.323219 16 6 0 2.142030 -0.771960 -0.561259 17 1 0 1.935632 -1.149441 -1.581251 18 1 0 3.170677 -1.125779 -0.323217 19 8 0 -1.737624 -1.167443 -0.244933 20 8 0 -1.737623 1.167443 -0.244935 21 6 0 -2.387944 0.000001 0.336104 22 1 0 -3.439253 0.000001 0.020883 23 1 0 -2.200385 0.000001 1.416950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344419 0.000000 3 C 2.436297 2.826632 0.000000 4 C 1.460424 2.436297 1.344419 0.000000 5 H 1.087535 2.129739 3.387726 2.183771 0.000000 6 H 2.183771 3.387726 2.129739 1.087535 2.455538 7 C 2.947670 2.646444 3.287775 3.264213 3.513533 8 H 3.312787 2.567094 3.846007 3.900275 3.905941 9 C 3.264212 3.287774 2.646445 2.947670 3.956142 10 H 3.900274 3.846006 2.567095 3.312787 4.730897 11 H 3.436231 3.906536 1.088380 2.129522 4.294869 12 H 2.129522 1.088380 3.906536 3.436231 2.493485 13 C 2.916494 2.572925 1.501949 2.500233 4.002278 14 H 3.786815 3.339527 2.157395 3.314005 4.856673 15 H 3.595179 3.290063 2.111919 3.104366 4.646410 16 C 2.500233 1.501949 2.572925 2.916494 3.496724 17 H 3.314005 2.157395 3.339527 3.786815 4.235833 18 H 3.104366 2.111919 3.290064 3.595179 4.007536 19 O 2.956489 3.046770 3.985308 3.485793 3.067596 20 O 3.485792 3.985307 3.046771 2.956489 3.891471 21 C 3.314392 3.877666 3.877667 3.314393 3.341754 22 H 4.390255 4.888167 4.888168 4.390256 4.330343 23 H 2.941833 3.829726 3.829727 2.941833 2.713033 6 7 8 9 10 6 H 0.000000 7 C 3.956143 0.000000 8 H 4.730898 1.067605 0.000000 9 C 3.513533 1.346406 2.246448 0.000000 10 H 3.905940 2.246448 2.901613 1.067605 0.000000 11 H 2.493485 3.959554 4.620573 2.995504 2.626754 12 H 4.294869 2.995503 2.626754 3.959552 4.620572 13 C 3.496724 3.303570 3.451448 2.972345 2.726287 14 H 4.235833 3.294125 3.403678 2.784965 2.216881 15 H 4.007536 4.409770 4.493139 4.051489 3.695288 16 C 4.002278 2.972344 2.726286 3.303569 3.451448 17 H 4.856672 2.784964 2.216880 3.294123 3.403677 18 H 4.646410 4.051488 3.695288 4.409769 4.493138 19 O 3.891472 1.404721 2.065419 2.262067 3.322784 20 O 3.067596 2.262067 3.322784 1.404721 2.065419 21 C 3.341755 2.288177 3.258421 2.288177 3.258421 22 H 4.330344 2.984712 3.878112 2.984712 3.878112 23 H 2.713035 3.003148 3.916052 3.003148 3.916052 11 12 13 14 15 11 H 0.000000 12 H 4.979939 0.000000 13 C 2.198895 3.538893 0.000000 14 H 2.481620 4.196036 1.107012 0.000000 15 H 2.564209 4.217555 1.113538 1.763106 0.000000 16 C 3.538893 2.198895 1.543919 2.185122 2.171678 17 H 4.196036 2.481621 2.185122 2.298879 2.878298 18 H 4.217555 2.564209 2.171678 2.878297 2.251555 19 O 4.665720 3.184546 4.348915 4.543843 5.418156 20 O 3.184548 4.665718 3.912568 3.908822 4.909103 21 C 4.286382 4.286381 4.682078 4.867318 5.709673 22 H 5.187664 5.187662 5.664410 5.725160 6.713939 23 H 4.274822 4.274820 4.833820 5.236132 5.757072 16 17 18 19 20 16 C 0.000000 17 H 1.107012 0.000000 18 H 1.113538 1.763106 0.000000 19 O 3.912567 3.908821 4.909102 0.000000 20 O 4.348915 4.543842 5.418156 2.334887 0.000000 21 C 4.682077 4.867317 5.709672 1.457205 1.457205 22 H 5.664410 5.725159 6.713938 2.080655 2.080655 23 H 4.833819 5.236131 5.757072 2.083010 2.083010 21 22 23 21 C 0.000000 22 H 1.097550 0.000000 23 H 1.096999 1.866494 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): 1.8563959 1.0064364 0.9377431 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 376.6514737140 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.418021446957E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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 0.000797514 -0.000146970 0.000413661 2 6 0.007700054 -0.001016419 0.005373934 3 6 0.007700042 0.001016419 0.005373924 4 6 0.000797508 0.000146970 0.000413656 5 1 -0.000076541 0.000015613 -0.000054028 6 1 -0.000076542 -0.000015613 -0.000054029 7 6 -0.007561508 0.000053579 -0.006401725 8 1 -0.000567517 -0.000009171 -0.000447036 9 6 -0.007561506 -0.000053585 -0.006401722 10 1 -0.000567518 0.000009170 -0.000447037 11 1 0.001192097 0.000141300 0.000812969 12 1 0.001192098 -0.000141300 0.000812970 13 6 0.002244526 0.000019401 0.001124498 14 1 -0.000442943 -0.000062482 0.000228834 15 1 0.000282375 0.000009751 -0.000565678 16 6 0.002244532 -0.000019400 0.001124505 17 1 -0.000442942 0.000062482 0.000228835 18 1 0.000282375 -0.000009751 -0.000565677 19 8 -0.002975891 0.000055116 -0.000965131 20 8 -0.002975882 -0.000055112 -0.000965120 21 6 -0.001130952 0.000000002 0.000693630 22 1 -0.000150525 0.000000001 0.000245851 23 1 0.000097148 0.000000000 0.000019918 ------------------------------------------------------------------- Cartesian Forces: Max 0.007700054 RMS 0.002458337 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003114018 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.60954 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650813 -0.730417 1.444843 2 6 0 1.235346 -1.414969 0.446897 3 6 0 1.235347 1.414970 0.446895 4 6 0 0.650814 0.730419 1.444842 5 1 0 0.078432 -1.227512 2.224665 6 1 0 0.078433 1.227516 2.224663 7 6 0 -0.785745 -0.673088 -1.149003 8 1 0 -0.271683 -1.450933 -1.668912 9 6 0 -0.785745 0.673086 -1.149004 10 1 0 -0.271683 1.450930 -1.668914 11 1 0 1.126341 2.493595 0.350310 12 1 0 1.126338 -2.493594 0.350314 13 6 0 2.146153 0.771943 -0.559178 14 1 0 1.926319 1.148349 -1.577025 15 1 0 3.177506 1.126262 -0.334864 16 6 0 2.146152 -0.771945 -0.559177 17 1 0 1.926318 -1.148352 -1.577023 18 1 0 3.177505 -1.126265 -0.334863 19 8 0 -1.741845 -1.167380 -0.246385 20 8 0 -1.741845 1.167380 -0.246386 21 6 0 -2.389989 0.000001 0.337388 22 1 0 -3.442632 0.000001 0.026483 23 1 0 -2.197963 0.000001 1.417414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343945 0.000000 3 C 2.437265 2.829939 0.000000 4 C 1.460836 2.437265 1.343945 0.000000 5 H 1.087587 2.129330 3.388455 2.183858 0.000000 6 H 2.183858 3.388455 2.129330 1.087587 2.455028 7 C 2.965641 2.679943 3.315372 3.280483 3.526446 8 H 3.326502 2.597899 3.867968 3.912130 3.915666 9 C 3.280482 3.315371 2.679944 2.965641 3.967457 10 H 3.912129 3.867967 2.597899 3.326502 4.738838 11 H 3.437787 3.911276 1.088413 2.129064 4.296272 12 H 2.129064 1.088413 3.911276 3.437787 2.492842 13 C 2.917058 2.573780 1.501744 2.500772 4.002883 14 H 3.779995 3.338308 2.155175 3.306548 4.848942 15 H 3.605383 3.292566 2.113405 3.115802 4.657864 16 C 2.500772 1.501744 2.573780 2.917058 3.497540 17 H 3.306548 2.155175 3.338308 3.779995 4.227739 18 H 3.115802 2.113405 3.292566 3.605384 4.020657 19 O 2.962432 3.066856 4.001605 3.490947 3.069708 20 O 3.490946 4.001604 3.066857 2.962432 3.892943 21 C 3.317596 3.893223 3.893224 3.317597 3.340913 22 H 4.393353 4.905340 4.905341 4.393353 4.328589 23 H 2.941052 3.838184 3.838185 2.941053 2.709320 6 7 8 9 10 6 H 0.000000 7 C 3.967458 0.000000 8 H 4.738839 1.067524 0.000000 9 C 3.526447 1.346174 2.246334 0.000000 10 H 3.915665 2.246334 2.901862 1.067524 0.000000 11 H 2.492842 3.991477 4.646614 3.036160 2.668124 12 H 4.296272 3.036159 2.668123 3.991476 4.646613 13 C 3.497540 3.321451 3.466788 2.992272 2.745627 14 H 4.227739 3.294864 3.405279 2.786462 2.220633 15 H 4.020657 4.428075 4.507607 4.071309 3.712412 16 C 4.002883 2.992272 2.745626 3.321450 3.466787 17 H 4.848942 2.786461 2.220632 3.294863 3.405278 18 H 4.657864 4.071308 3.712411 4.428074 4.507607 19 O 3.892945 1.404697 2.065275 2.261894 3.322727 20 O 3.069709 2.261894 3.322727 1.404697 2.065275 21 C 3.340914 2.288232 3.258476 2.288232 3.258476 22 H 4.328590 2.982258 3.877433 2.982258 3.877433 23 H 2.709321 3.005646 3.916781 3.005646 3.916781 11 12 13 14 15 11 H 0.000000 12 H 4.987189 0.000000 13 C 2.198015 3.539905 0.000000 14 H 2.482795 4.197422 1.107258 0.000000 15 H 2.558582 4.216647 1.113350 1.763213 0.000000 16 C 3.539905 2.198015 1.543888 2.184461 2.171911 17 H 4.197422 2.482795 2.184461 2.296702 2.877899 18 H 4.216648 2.558582 2.171911 2.877898 2.252526 19 O 4.688846 3.215800 4.356070 4.537470 5.428503 20 O 3.215802 4.688844 3.920553 3.902100 4.920319 21 C 4.310772 4.310770 4.687890 4.859444 5.719912 22 H 5.215207 5.215206 5.672161 5.719753 6.724973 23 H 4.290421 4.290420 4.834683 5.224468 5.764947 16 17 18 19 20 16 C 0.000000 17 H 1.107258 0.000000 18 H 1.113350 1.763213 0.000000 19 O 3.920553 3.902099 4.920318 0.000000 20 O 4.356069 4.537469 5.428502 2.334760 0.000000 21 C 4.687889 4.859443 5.719911 1.457278 1.457278 22 H 5.672161 5.719752 6.724973 2.080844 2.080844 23 H 4.834682 5.224467 5.764946 2.083039 2.083039 21 22 23 21 C 0.000000 22 H 1.097597 0.000000 23 H 1.096964 1.866518 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): 1.8504442 0.9995419 0.9327673 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 376.1701783912 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.433577807118E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-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=5.05D-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 0.000888346 -0.000110979 0.000430698 2 6 0.006895925 -0.000760463 0.004763672 3 6 0.006895915 0.000760463 0.004763664 4 6 0.000888341 0.000110979 0.000430694 5 1 -0.000039823 0.000010103 -0.000037452 6 1 -0.000039824 -0.000010103 -0.000037452 7 6 -0.006815572 0.000036264 -0.005611558 8 1 -0.000544961 -0.000006136 -0.000430206 9 6 -0.006815570 -0.000036269 -0.005611556 10 1 -0.000544961 0.000006135 -0.000430207 11 1 0.001071005 0.000101185 0.000731394 12 1 0.001071007 -0.000101185 0.000731395 13 6 0.002165202 0.000013725 0.001059394 14 1 -0.000373683 -0.000054973 0.000219577 15 1 0.000250521 0.000010942 -0.000490300 16 6 0.002165208 -0.000013724 0.001059400 17 1 -0.000373683 0.000054973 0.000219578 18 1 0.000250522 -0.000010942 -0.000490299 19 8 -0.002966539 0.000053718 -0.001099741 20 8 -0.002966531 -0.000053715 -0.001099731 21 6 -0.001033883 0.000000002 0.000661245 22 1 -0.000142744 0.000000001 0.000253906 23 1 0.000115782 0.000000000 0.000013885 ------------------------------------------------------------------- Cartesian Forces: Max 0.006895925 RMS 0.002213604 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003374160 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.86741 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652738 -0.730577 1.445829 2 6 0 1.249050 -1.416332 0.456264 3 6 0 1.249052 1.416332 0.456262 4 6 0 0.652738 0.730580 1.445828 5 1 0 0.077763 -1.227336 2.224012 6 1 0 0.077764 1.227341 2.224010 7 6 0 -0.799297 -0.672997 -1.160060 8 1 0 -0.284839 -1.451001 -1.679202 9 6 0 -0.799297 0.672996 -1.160061 10 1 0 -0.284838 1.450998 -1.679204 11 1 0 1.151481 2.496750 0.367388 12 1 0 1.151478 -2.496750 0.367392 13 6 0 2.150566 0.771917 -0.556991 14 1 0 1.917626 1.147314 -1.572549 15 1 0 3.184327 1.126802 -0.346005 16 6 0 2.150565 -0.771919 -0.556990 17 1 0 1.917624 -1.147317 -1.572548 18 1 0 3.184325 -1.126805 -0.346004 19 8 0 -1.746516 -1.167315 -0.248189 20 8 0 -1.746515 1.167315 -0.248191 21 6 0 -2.392066 0.000001 0.338750 22 1 0 -3.446223 0.000001 0.032879 23 1 0 -2.194835 0.000001 1.417814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343535 0.000000 3 C 2.438043 2.832664 0.000000 4 C 1.461157 2.438043 1.343535 0.000000 5 H 1.087628 2.128982 3.389077 2.183942 0.000000 6 H 2.183942 3.389077 2.128982 1.087628 2.454677 7 C 2.983685 2.713075 3.342683 3.296830 3.539557 8 H 3.341239 2.629493 3.890324 3.924812 3.926396 9 C 3.296829 3.342682 2.713076 2.983685 3.979000 10 H 3.924811 3.890323 2.629493 3.341238 4.747636 11 H 3.439102 3.915307 1.088449 2.128646 4.297528 12 H 2.128646 1.088449 3.915307 3.439102 2.492251 13 C 2.917579 2.574461 1.501559 2.501296 4.003437 14 H 3.773198 3.336968 2.153007 3.299122 4.841274 15 H 3.615172 3.294914 2.114887 3.126755 4.668800 16 C 2.501296 1.501559 2.574461 2.917579 3.498269 17 H 3.299122 2.153007 3.336968 3.773198 4.219640 18 H 3.126755 2.114887 3.294914 3.615172 4.033090 19 O 2.969319 3.087342 4.018073 3.496873 3.073007 20 O 3.496872 4.018072 3.087343 2.969319 3.895399 21 C 3.321174 3.908648 3.908650 3.321175 3.340752 22 H 4.396777 4.922483 4.922484 4.396777 4.327342 23 H 2.939932 3.845897 3.845898 2.939933 2.705738 6 7 8 9 10 6 H 0.000000 7 C 3.979001 0.000000 8 H 4.747637 1.067457 0.000000 9 C 3.539558 1.345993 2.246227 0.000000 10 H 3.926395 2.246227 2.901998 1.067457 0.000000 11 H 2.492251 4.023174 4.672930 3.076477 2.710193 12 H 4.297528 3.076476 2.710192 4.023173 4.672929 13 C 3.498269 3.339636 3.483091 3.012503 2.766172 14 H 4.219640 3.296263 3.407853 2.788690 2.225859 15 H 4.033090 4.446484 4.523007 4.091196 3.730634 16 C 4.003437 3.012502 2.766172 3.339635 3.483090 17 H 4.841274 2.788689 2.225858 3.296262 3.407852 18 H 4.668800 4.091195 3.730633 4.446484 4.523006 19 O 3.895401 1.404664 2.065133 2.261742 3.322630 20 O 3.073008 2.261742 3.322630 1.404664 2.065133 21 C 3.340753 2.288289 3.258518 2.288289 3.258518 22 H 4.327343 2.980309 3.876980 2.980309 3.876980 23 H 2.705739 3.007638 3.917269 3.007638 3.917269 11 12 13 14 15 11 H 0.000000 12 H 4.993500 0.000000 13 C 2.197202 3.540741 0.000000 14 H 2.484213 4.198756 1.107494 0.000000 15 H 2.553067 4.215630 1.113157 1.763339 0.000000 16 C 3.540741 2.197202 1.543837 2.183822 2.172169 17 H 4.198756 2.484213 2.183822 2.294631 2.877596 18 H 4.215630 2.553067 2.172169 2.877596 2.253606 19 O 4.711974 3.247261 4.363855 4.531818 5.439278 20 O 3.247263 4.711972 3.929242 3.896185 4.931978 21 C 4.334893 4.334892 4.694008 4.852096 5.730159 22 H 5.242569 5.242567 5.680480 5.715295 6.736276 23 H 4.305227 4.305225 4.835104 5.212575 5.772012 16 17 18 19 20 16 C 0.000000 17 H 1.107494 0.000000 18 H 1.113157 1.763339 0.000000 19 O 3.929241 3.896184 4.931978 0.000000 20 O 4.363855 4.531817 5.439278 2.334631 0.000000 21 C 4.694008 4.852095 5.730158 1.457347 1.457347 22 H 5.680479 5.715294 6.736275 2.081016 2.081016 23 H 4.835103 5.212574 5.772011 2.083071 2.083071 21 22 23 21 C 0.000000 22 H 1.097635 0.000000 23 H 1.096941 1.866551 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): 1.8447426 0.9924923 0.9276580 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 375.6843732505 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.447556588272E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-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 0.000978411 -0.000084552 0.000449636 2 6 0.006148200 -0.000560484 0.004200597 3 6 0.006148191 0.000560484 0.004200590 4 6 0.000978407 0.000084551 0.000449633 5 1 -0.000008896 0.000006442 -0.000022841 6 1 -0.000008896 -0.000006442 -0.000022842 7 6 -0.006128799 0.000024404 -0.004906756 8 1 -0.000516206 -0.000003982 -0.000405998 9 6 -0.006128798 -0.000024408 -0.004906756 10 1 -0.000516206 0.000003982 -0.000405999 11 1 0.000951373 0.000068218 0.000650072 12 1 0.000951373 -0.000068218 0.000650072 13 6 0.002076553 0.000010640 0.001001295 14 1 -0.000308565 -0.000047855 0.000208440 15 1 0.000222570 0.000010892 -0.000418605 16 6 0.002076558 -0.000010639 0.001001300 17 1 -0.000308564 0.000047855 0.000208441 18 1 0.000222570 -0.000010892 -0.000418605 19 8 -0.002942474 0.000048010 -0.001204016 20 8 -0.002942467 -0.000048008 -0.001204006 21 6 -0.000941536 0.000000002 0.000629125 22 1 -0.000134081 0.000000001 0.000259562 23 1 0.000131280 0.000000000 0.000007660 ------------------------------------------------------------------- Cartesian Forces: Max 0.006148200 RMS 0.001991377 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003606312 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.12526 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655089 -0.730701 1.446975 2 6 0 1.262649 -1.417439 0.465446 3 6 0 1.262650 1.417440 0.465444 4 6 0 0.655089 0.730703 1.446974 5 1 0 0.077819 -1.227218 2.223658 6 1 0 0.077821 1.227223 2.223656 7 6 0 -0.812874 -0.672927 -1.170835 8 1 0 -0.298650 -1.451027 -1.689949 9 6 0 -0.812874 0.672925 -1.170836 10 1 0 -0.298649 1.451024 -1.689951 11 1 0 1.176259 2.499447 0.384210 12 1 0 1.176256 -2.499446 0.384214 13 6 0 2.155278 0.771886 -0.554681 14 1 0 1.909673 1.146337 -1.567847 15 1 0 3.191157 1.127373 -0.356520 16 6 0 2.155277 -0.771888 -0.554680 17 1 0 1.909672 -1.146340 -1.567845 18 1 0 3.191156 -1.127376 -0.356518 19 8 0 -1.751667 -1.167255 -0.250360 20 8 0 -1.751666 1.167255 -0.250362 21 6 0 -2.394172 0.000001 0.340192 22 1 0 -3.450024 0.000001 0.040122 23 1 0 -2.190956 0.000001 1.418135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343182 0.000000 3 C 2.438655 2.834879 0.000000 4 C 1.461404 2.438655 1.343182 0.000000 5 H 1.087661 2.128688 3.389595 2.184018 0.000000 6 H 2.184018 3.389595 2.128688 1.087661 2.454441 7 C 3.001863 2.745817 3.369695 3.313309 3.552908 8 H 3.356901 2.661675 3.912989 3.938255 3.938038 9 C 3.313309 3.369694 2.745818 3.001863 3.990798 10 H 3.938254 3.912988 2.661675 3.356900 4.757210 11 H 3.440195 3.918681 1.088486 2.128271 4.298624 12 H 2.128271 1.088486 3.918681 3.440195 2.491722 13 C 2.918040 2.574994 1.501392 2.501776 4.003925 14 H 3.766484 3.335546 2.150908 3.291789 4.833731 15 H 3.624455 3.297096 2.116341 3.137128 4.679133 16 C 2.501776 1.501392 2.574994 2.918040 3.498902 17 H 3.291788 2.150908 3.335546 3.766483 4.211617 18 H 3.137128 2.116341 3.297096 3.624455 4.044767 19 O 2.977247 3.108226 4.034741 3.503664 3.077561 20 O 3.503663 4.034739 3.108227 2.977247 3.898884 21 C 3.325189 3.923922 3.923923 3.325190 3.341295 22 H 4.400581 4.939567 4.939568 4.400581 4.326612 23 H 2.938491 3.852809 3.852811 2.938492 2.702273 6 7 8 9 10 6 H 0.000000 7 C 3.990799 0.000000 8 H 4.757211 1.067401 0.000000 9 C 3.552908 1.345852 2.246125 0.000000 10 H 3.938037 2.246125 2.902052 1.067401 0.000000 11 H 2.491722 4.054475 4.699334 3.116248 2.752579 12 H 4.298624 3.116246 2.752578 4.054474 4.699333 13 C 3.498902 3.358133 3.500278 3.033046 2.787800 14 H 4.211617 3.298425 3.411437 2.791774 2.232585 15 H 4.044767 4.465026 4.539266 4.111192 3.749872 16 C 4.003925 3.033045 2.787800 3.358133 3.500277 17 H 4.833731 2.791772 2.232584 3.298423 3.411436 18 H 4.679134 4.111191 3.749871 4.465025 4.539266 19 O 3.898885 1.404623 2.064994 2.261608 3.322509 20 O 3.077561 2.261608 3.322509 1.404623 2.064994 21 C 3.341296 2.288348 3.258553 2.288348 3.258553 22 H 4.326613 2.978894 3.876827 2.978894 3.876827 23 H 2.702274 3.009104 3.917460 3.009104 3.917460 11 12 13 14 15 11 H 0.000000 12 H 4.998893 0.000000 13 C 2.196465 3.541415 0.000000 14 H 2.485825 4.200021 1.107718 0.000000 15 H 2.547760 4.214538 1.112962 1.763483 0.000000 16 C 3.541415 2.196465 1.543774 2.183212 2.172443 17 H 4.200021 2.485826 2.183212 2.292677 2.877375 18 H 4.214538 2.547760 2.172443 2.877375 2.254750 19 O 4.734990 3.278742 4.372310 4.527018 5.450513 20 O 3.278744 4.734988 3.938672 3.891222 4.944124 21 C 4.358571 4.358570 4.700436 4.845388 5.740407 22 H 5.269547 5.269545 5.689377 5.711918 6.747857 23 H 4.319070 4.319068 4.835034 5.200513 5.778192 16 17 18 19 20 16 C 0.000000 17 H 1.107718 0.000000 18 H 1.112962 1.763483 0.000000 19 O 3.938672 3.891221 4.944123 0.000000 20 O 4.372310 4.527017 5.450513 2.334510 0.000000 21 C 4.700436 4.845387 5.740407 1.457412 1.457412 22 H 5.689376 5.711917 6.747857 2.081173 2.081173 23 H 4.835034 5.200512 5.778192 2.083108 2.083108 21 22 23 21 C 0.000000 22 H 1.097664 0.000000 23 H 1.096931 1.866593 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): 1.8392752 0.9852875 0.9224056 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 375.1935449069 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.460090714349E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-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 0.001063015 -0.000064936 0.000470747 2 6 0.005456451 -0.000407066 0.003683433 3 6 0.005456444 0.000407066 0.003683427 4 6 0.001063011 0.000064936 0.000470744 5 1 0.000017219 0.000004129 -0.000009732 6 1 0.000017218 -0.000004129 -0.000009732 7 6 -0.005500863 0.000016320 -0.004283028 8 1 -0.000483526 -0.000002426 -0.000377236 9 6 -0.005500862 -0.000016323 -0.004283027 10 1 -0.000483526 0.000002425 -0.000377236 11 1 0.000836109 0.000042264 0.000571000 12 1 0.000836110 -0.000042264 0.000571000 13 6 0.001982523 0.000009151 0.000949395 14 1 -0.000248383 -0.000041303 0.000195694 15 1 0.000198432 0.000010161 -0.000351528 16 6 0.001982527 -0.000009151 0.000949399 17 1 -0.000248383 0.000041304 0.000195695 18 1 0.000198432 -0.000010161 -0.000351528 19 8 -0.002902687 0.000040472 -0.001278785 20 8 -0.002902680 -0.000040470 -0.001278777 21 6 -0.000855281 0.000000002 0.000596374 22 1 -0.000124575 0.000000001 0.000262521 23 1 0.000143276 0.000000000 0.000001182 ------------------------------------------------------------------- Cartesian Forces: Max 0.005500863 RMS 0.001790673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000211 at pt 68 Maximum DWI gradient std dev = 0.003791911 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.38312 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657925 -0.730795 1.448309 2 6 0 1.276100 -1.418327 0.474411 3 6 0 1.276102 1.418328 0.474408 4 6 0 0.657926 0.730798 1.448308 5 1 0 0.078640 -1.227139 2.223637 6 1 0 0.078641 1.227143 2.223635 7 6 0 -0.826475 -0.672872 -1.181339 8 1 0 -0.313020 -1.451024 -1.701039 9 6 0 -0.826475 0.672870 -1.181340 10 1 0 -0.313019 1.451022 -1.701042 11 1 0 1.200467 2.501707 0.400615 12 1 0 1.200464 -2.501706 0.400619 13 6 0 2.160296 0.771852 -0.552231 14 1 0 1.902582 1.145420 -1.562943 15 1 0 3.198018 1.127958 -0.366287 16 6 0 2.160295 -0.771854 -0.552229 17 1 0 1.902580 -1.145423 -1.562941 18 1 0 3.198016 -1.127962 -0.366286 19 8 0 -1.757324 -1.167202 -0.252906 20 8 0 -1.757323 1.167202 -0.252908 21 6 0 -2.396307 0.000001 0.341715 22 1 0 -3.454031 0.000001 0.048244 23 1 0 -2.186297 0.000001 1.418358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342878 0.000000 3 C 2.439130 2.836656 0.000000 4 C 1.461592 2.439130 1.342878 0.000000 5 H 1.087686 2.128440 3.390016 2.184084 0.000000 6 H 2.184084 3.390016 2.128440 1.087686 2.454282 7 C 3.020240 2.778135 3.396387 3.329982 3.566554 8 H 3.373405 2.694245 3.935869 3.952401 3.950520 9 C 3.329981 3.396386 2.778136 3.020240 4.002891 10 H 3.952400 3.935868 2.694245 3.373405 4.767499 11 H 3.441087 3.921458 1.088520 2.127941 4.299557 12 H 2.127941 1.088520 3.921458 3.441087 2.491266 13 C 2.918429 2.575399 1.501239 2.502190 4.004335 14 H 3.759919 3.334080 2.148896 3.284618 4.826384 15 H 3.633152 3.299108 2.117745 3.146833 4.688785 16 C 2.502190 1.501239 2.575399 2.918429 3.499429 17 H 3.284617 2.148896 3.334080 3.759919 4.203761 18 H 3.146833 2.117745 3.299108 3.633152 4.055619 19 O 2.986304 3.129491 4.051620 3.511405 3.083443 20 O 3.511404 4.051619 3.129492 2.986304 3.903448 21 C 3.329707 3.939015 3.939016 3.329707 3.342584 22 H 4.404819 4.956553 4.956554 4.404820 4.326428 23 H 2.936760 3.858871 3.858872 2.936760 2.698942 6 7 8 9 10 6 H 0.000000 7 C 4.002892 0.000000 8 H 4.767500 1.067355 0.000000 9 C 3.566554 1.345742 2.246030 0.000000 10 H 3.950520 2.246030 2.902046 1.067355 0.000000 11 H 2.491266 4.085220 4.725641 3.155268 2.794913 12 H 4.299557 3.155267 2.794912 4.085218 4.725639 13 C 3.499429 3.376952 3.518271 3.053911 2.810396 14 H 4.203762 3.301448 3.416063 2.795831 2.240837 15 H 4.055619 4.483731 4.556326 4.131338 3.770056 16 C 4.004335 3.053911 2.810396 3.376951 3.518271 17 H 4.826384 2.795830 2.240836 3.301447 3.416062 18 H 4.688785 4.131337 3.770055 4.483730 4.556325 19 O 3.903449 1.404575 2.064863 2.261490 3.322380 20 O 3.083444 2.261490 3.322380 1.404575 2.064863 21 C 3.342585 2.288411 3.258589 2.288411 3.258589 22 H 4.326428 2.978034 3.877037 2.978034 3.877037 23 H 2.698943 3.010033 3.917305 3.010033 3.917305 11 12 13 14 15 11 H 0.000000 12 H 5.003413 0.000000 13 C 2.195811 3.541946 0.000000 14 H 2.487577 4.201199 1.107930 0.000000 15 H 2.542741 4.213411 1.112768 1.763645 0.000000 16 C 3.541946 2.195811 1.543706 2.182635 2.172724 17 H 4.201199 2.487577 2.182635 2.290843 2.877221 18 H 4.213411 2.542741 2.172724 2.877221 2.255920 19 O 4.757784 3.310061 4.381469 4.523199 5.462236 20 O 3.310063 4.757782 3.948878 3.887360 4.956793 21 C 4.381642 4.381640 4.707178 4.839437 5.750654 22 H 5.295947 5.295945 5.698859 5.709747 6.759725 23 H 4.331801 4.331799 4.834443 5.188359 5.783432 16 17 18 19 20 16 C 0.000000 17 H 1.107930 0.000000 18 H 1.112768 1.763645 0.000000 19 O 3.948877 3.887359 4.956792 0.000000 20 O 4.381468 4.523197 5.462236 2.334404 0.000000 21 C 4.707177 4.839436 5.750654 1.457476 1.457476 22 H 5.698858 5.709746 6.759724 2.081315 2.081315 23 H 4.834442 5.188358 5.783431 2.083148 2.083148 21 22 23 21 C 0.000000 22 H 1.097682 0.000000 23 H 1.096934 1.866645 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): 1.8340251 0.9779298 0.9170034 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 374.6972279783 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.chk" B after Tr= 0.000247 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) = -0.471312090207E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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=4.67D-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 0.001137959 -0.000050109 0.000493729 2 6 0.004820366 -0.000291365 0.003211187 3 6 0.004820360 0.000291365 0.003211183 4 6 0.001137955 0.000050108 0.000493727 5 1 0.000039166 0.000002738 0.000002129 6 1 0.000039166 -0.000002738 0.000002129 7 6 -0.004930268 0.000010859 -0.003734805 8 1 -0.000448670 -0.000001284 -0.000346065 9 6 -0.004930267 -0.000010862 -0.003734804 10 1 -0.000448670 0.000001284 -0.000346065 11 1 0.000727307 0.000022813 0.000495690 12 1 0.000727308 -0.000022813 0.000495690 13 6 0.001885799 0.000008477 0.000902145 14 1 -0.000193674 -0.000035359 0.000181630 15 1 0.000177888 0.000009108 -0.000289771 16 6 0.001885803 -0.000008476 0.000902148 17 1 -0.000193674 0.000035359 0.000181631 18 1 0.000177888 -0.000009108 -0.000289770 19 8 -0.002846430 0.000032806 -0.001325361 20 8 -0.002846424 -0.000032805 -0.001325354 21 6 -0.000776139 0.000000002 0.000562006 22 1 -0.000114298 0.000000000 0.000262551 23 1 0.000151548 0.000000000 -0.000005582 ------------------------------------------------------------------- Cartesian Forces: Max 0.004930268 RMS 0.001610266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003914678 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.64097 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661299 -0.730865 1.449864 2 6 0 1.289356 -1.419029 0.483120 3 6 0 1.289358 1.419030 0.483118 4 6 0 0.661300 0.730868 1.449863 5 1 0 0.080267 -1.227082 2.223993 6 1 0 0.080268 1.227087 2.223991 7 6 0 -0.840096 -0.672829 -1.191579 8 1 0 -0.327853 -1.451001 -1.712364 9 6 0 -0.840095 0.672827 -1.191580 10 1 0 -0.327852 1.450998 -1.712366 11 1 0 1.223904 2.503563 0.416444 12 1 0 1.223901 -2.503562 0.416449 13 6 0 2.165626 0.771818 -0.549627 14 1 0 1.896466 1.144564 -1.557872 15 1 0 3.204931 1.128542 -0.375190 16 6 0 2.165625 -0.771820 -0.549626 17 1 0 1.896464 -1.144567 -1.557870 18 1 0 3.204929 -1.128545 -0.375188 19 8 0 -1.763503 -1.167160 -0.255828 20 8 0 -1.763502 1.167160 -0.255830 21 6 0 -2.398473 0.000001 0.343312 22 1 0 -3.458233 0.000001 0.057252 23 1 0 -2.180852 0.000001 1.418460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342617 0.000000 3 C 2.439489 2.838059 0.000000 4 C 1.461734 2.439489 1.342617 0.000000 5 H 1.087706 2.128234 3.390347 2.184135 0.000000 6 H 2.184135 3.390347 2.128234 1.087706 2.454169 7 C 3.038878 2.809982 3.422726 3.346905 3.580558 8 H 3.390678 2.727001 3.958861 3.967197 3.963787 9 C 3.346904 3.422725 2.809983 3.038878 4.015329 10 H 3.967196 3.958860 2.727001 3.390678 4.778451 11 H 3.441803 3.923704 1.088550 2.127657 4.300331 12 H 2.127657 1.088550 3.923704 3.441803 2.490887 13 C 2.918737 2.575699 1.501097 2.502526 4.004659 14 H 3.753578 3.332602 2.146986 3.277690 4.819314 15 H 3.641192 3.300945 2.119079 3.155791 4.697684 16 C 2.502526 1.501097 2.575699 2.918737 3.499849 17 H 3.277689 2.146986 3.332602 3.753578 4.196173 18 H 3.155792 2.119079 3.300945 3.641192 4.065583 19 O 2.996565 3.151100 4.068706 3.520164 3.090726 20 O 3.520163 4.068705 3.151101 2.996565 3.909143 21 C 3.334790 3.953894 3.953895 3.334791 3.344674 22 H 4.409544 4.973391 4.973392 4.409545 4.326833 23 H 2.934787 3.864047 3.864048 2.934788 2.695789 6 7 8 9 10 6 H 0.000000 7 C 4.015329 0.000000 8 H 4.778452 1.067315 0.000000 9 C 3.580559 1.345656 2.245941 0.000000 10 H 3.963786 2.245941 2.901999 1.067315 0.000000 11 H 2.490887 4.115252 4.751668 3.193341 2.836842 12 H 4.300331 3.193340 2.836841 4.115251 4.751667 13 C 3.499849 3.396096 3.536993 3.075104 2.833845 14 H 4.196173 3.305428 3.421756 2.800977 2.250635 15 H 4.065583 4.502629 4.574126 4.151675 3.791117 16 C 4.004659 3.075104 2.833845 3.396096 3.536992 17 H 4.819313 2.800976 2.250634 3.305427 3.421755 18 H 4.697685 4.151674 3.791116 4.502628 4.574126 19 O 3.909144 1.404519 2.064740 2.261385 3.322250 20 O 3.090726 2.261385 3.322250 1.404519 2.064740 21 C 3.344675 2.288478 3.258631 2.288478 3.258631 22 H 4.326834 2.977738 3.877658 2.977738 3.877658 23 H 2.695790 3.010421 3.916768 3.010421 3.916768 11 12 13 14 15 11 H 0.000000 12 H 5.007125 0.000000 13 C 2.195240 3.542353 0.000000 14 H 2.489406 4.202274 1.108127 0.000000 15 H 2.538077 4.212285 1.112580 1.763824 0.000000 16 C 3.542353 2.195240 1.543637 2.182093 2.173007 17 H 4.202274 2.489407 2.182093 2.289130 2.877124 18 H 4.212286 2.538077 2.173007 2.877124 2.257087 19 O 4.780246 3.341034 4.391356 4.520481 5.474470 20 O 3.341036 4.780244 3.959882 3.884738 4.970016 21 C 4.403951 4.403950 4.714239 4.834359 5.760901 22 H 5.321583 5.321582 5.708923 5.708892 6.771880 23 H 4.343296 4.343294 4.833316 5.176205 5.787697 16 17 18 19 20 16 C 0.000000 17 H 1.108127 0.000000 18 H 1.112580 1.763824 0.000000 19 O 3.959881 3.884737 4.970015 0.000000 20 O 4.391355 4.520480 5.474469 2.334319 0.000000 21 C 4.714238 4.834358 5.760901 1.457539 1.457539 22 H 5.708922 5.708891 6.771880 2.081440 2.081440 23 H 4.833316 5.176204 5.787697 2.083191 2.083191 21 22 23 21 C 0.000000 22 H 1.097689 0.000000 23 H 1.096951 1.866705 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): 1.8289753 0.9704245 0.9114485 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 374.1951025442 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.chk" B after Tr= 0.000267 0.000000 0.000143 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481349206525E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=1.79D-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 0.001199782 -0.000038607 0.000517679 2 6 0.004239651 -0.000205501 0.002783050 3 6 0.004239645 0.000205501 0.002783046 4 6 0.001199780 0.000038606 0.000517677 5 1 0.000057341 0.000001951 0.000012820 6 1 0.000057340 -0.000001951 0.000012820 7 6 -0.004414603 0.000007207 -0.003255711 8 1 -0.000412991 -0.000000436 -0.000314126 9 6 -0.004414602 -0.000007209 -0.003255710 10 1 -0.000412992 0.000000435 -0.000314126 11 1 0.000626460 0.000009124 0.000425299 12 1 0.000626461 -0.000009124 0.000425299 13 6 0.001788046 0.000008042 0.000857737 14 1 -0.000144810 -0.000029997 0.000166607 15 1 0.000160612 0.000007962 -0.000233844 16 6 0.001788049 -0.000008041 0.000857741 17 1 -0.000144810 0.000029997 0.000166608 18 1 0.000160612 -0.000007962 -0.000233843 19 8 -0.002773396 0.000026043 -0.001345534 20 8 -0.002773391 -0.000026042 -0.001345529 21 6 -0.000704797 0.000000001 0.000525171 22 1 -0.000103368 0.000000000 0.000259482 23 1 0.000155982 0.000000000 -0.000012612 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414603 RMS 0.001448729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003964434 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.89881 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665254 -0.730917 1.451671 2 6 0 1.302366 -1.419574 0.491536 3 6 0 1.302368 1.419575 0.491533 4 6 0 0.665254 0.730920 1.451669 5 1 0 0.082739 -1.227038 2.224767 6 1 0 0.082740 1.227042 2.224765 7 6 0 -0.853729 -0.672795 -1.201565 8 1 0 -0.343052 -1.450963 -1.723821 9 6 0 -0.853729 0.672793 -1.201566 10 1 0 -0.343051 1.450960 -1.723824 11 1 0 1.246385 2.505054 0.431548 12 1 0 1.246382 -2.505054 0.431552 13 6 0 2.171274 0.771785 -0.546862 14 1 0 1.891427 1.143768 -1.552676 15 1 0 3.211917 1.129111 -0.383124 16 6 0 2.171273 -0.771787 -0.546861 17 1 0 1.891426 -1.143771 -1.552674 18 1 0 3.211916 -1.129114 -0.383123 19 8 0 -1.770208 -1.167127 -0.259118 20 8 0 -1.770207 1.167127 -0.259120 21 6 0 -2.400674 0.000001 0.344972 22 1 0 -3.462612 0.000001 0.067122 23 1 0 -2.174646 0.000001 1.418415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342393 0.000000 3 C 2.439753 2.839149 0.000000 4 C 1.461838 2.439753 1.342393 0.000000 5 H 1.087721 2.128063 3.390598 2.184171 0.000000 6 H 2.184171 3.390598 2.128063 1.087721 2.454080 7 C 3.057833 2.841305 3.448673 3.364131 3.594984 8 H 3.408650 2.759745 3.981858 3.982592 3.977788 9 C 3.364131 3.448672 2.841306 3.057833 4.028162 10 H 3.982591 3.981857 2.759745 3.408650 4.790025 11 H 3.442365 3.925486 1.088576 2.127419 4.300955 12 H 2.127419 1.088576 3.925486 3.442365 2.490585 13 C 2.918963 2.575912 1.500965 2.502777 4.004897 14 H 3.747539 3.331144 2.145193 3.271091 4.812604 15 H 3.648516 3.302607 2.120324 3.163940 4.705772 16 C 2.502777 1.500965 2.575912 2.918963 3.500165 17 H 3.271091 2.145193 3.331144 3.747539 4.188956 18 H 3.163940 2.120324 3.302607 3.648517 4.074608 19 O 3.008081 3.172999 4.085979 3.529994 3.099466 20 O 3.529993 4.085978 3.172999 3.008081 3.916009 21 C 3.340499 3.968523 3.968524 3.340500 3.347625 22 H 4.414804 4.990024 4.990025 4.414804 4.327883 23 H 2.932641 3.868322 3.868323 2.932641 2.692882 6 7 8 9 10 6 H 0.000000 7 C 4.028162 0.000000 8 H 4.790026 1.067281 0.000000 9 C 3.594984 1.345588 2.245859 0.000000 10 H 3.977787 2.245859 2.901923 1.067281 0.000000 11 H 2.490585 4.144426 4.777238 3.230282 2.878029 12 H 4.300955 3.230280 2.878028 4.144424 4.777237 13 C 3.500165 3.415566 3.556357 3.096623 2.858032 14 H 4.188956 3.310448 3.428530 2.807308 2.261980 15 H 4.074608 4.521747 4.592609 4.172236 3.812986 16 C 4.004897 3.096623 2.858032 3.415565 3.556356 17 H 4.812603 2.807307 2.261979 3.310447 3.428529 18 H 4.705772 4.172235 3.812986 4.521746 4.592609 19 O 3.916011 1.404458 2.064629 2.261293 3.322126 20 O 3.099466 2.261293 3.322126 1.404458 2.064629 21 C 3.347626 2.288551 3.258682 2.288551 3.258682 22 H 4.327884 2.978001 3.878715 2.978001 3.878715 23 H 2.692883 3.010278 3.915825 3.010278 3.915825 11 12 13 14 15 11 H 0.000000 12 H 5.010108 0.000000 13 C 2.194751 3.542653 0.000000 14 H 2.491250 4.203231 1.108308 0.000000 15 H 2.533817 4.211197 1.112399 1.764018 0.000000 16 C 3.542653 2.194751 1.543571 2.181588 2.173284 17 H 4.203230 2.491250 2.181588 2.287539 2.877071 18 H 4.211197 2.533817 2.173284 2.877071 2.258225 19 O 4.802267 3.371482 4.401983 4.518971 5.487227 20 O 3.371483 4.802266 3.971695 3.883478 4.983813 21 C 4.425362 4.425360 4.721623 4.830259 5.771152 22 H 5.346284 5.346283 5.719554 5.709439 6.784317 23 H 4.353464 4.353463 4.831665 5.164159 5.790984 16 17 18 19 20 16 C 0.000000 17 H 1.108308 0.000000 18 H 1.112399 1.764018 0.000000 19 O 3.971695 3.883477 4.983812 0.000000 20 O 4.401982 4.518970 5.487226 2.334254 0.000000 21 C 4.721622 4.830258 5.771151 1.457600 1.457600 22 H 5.719553 5.709438 6.784316 2.081551 2.081551 23 H 4.831664 5.164158 5.790984 2.083238 2.083238 21 22 23 21 C 0.000000 22 H 1.097686 0.000000 23 H 1.096982 1.866775 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): 1.8241096 0.9627810 0.9057427 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 373.6870777899 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.chk" B after Tr= 0.000289 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.490325044937E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-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=9.64D-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 0.001245889 -0.000029413 0.000541097 2 6 0.003713836 -0.000142781 0.002398295 3 6 0.003713831 0.000142781 0.002398291 4 6 0.001245887 0.000029412 0.000541095 5 1 0.000072008 0.000001524 0.000022300 6 1 0.000072008 -0.000001524 0.000022300 7 6 -0.003950712 0.000004812 -0.002838995 8 1 -0.000377551 0.000000198 -0.000282659 9 6 -0.003950711 -0.000004814 -0.002838994 10 1 -0.000377552 -0.000000198 -0.000282659 11 1 0.000534590 0.000000296 0.000360708 12 1 0.000534591 -0.000000296 0.000360708 13 6 0.001690186 0.000007496 0.000814556 14 1 -0.000102030 -0.000025172 0.000150995 15 1 0.000146168 0.000006855 -0.000184131 16 6 0.001690188 -0.000007495 0.000814558 17 1 -0.000102030 0.000025173 0.000150995 18 1 0.000146168 -0.000006855 -0.000184131 19 8 -0.002683845 0.000020700 -0.001341520 20 8 -0.002683840 -0.000020700 -0.001341516 21 6 -0.000641696 0.000000001 0.000485249 22 1 -0.000091991 0.000000000 0.000253260 23 1 0.000156607 0.000000000 -0.000019802 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950712 RMS 0.001304481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003942441 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.15665 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669818 -0.730955 1.453759 2 6 0 1.315079 -1.419991 0.499622 3 6 0 1.315081 1.419991 0.499619 4 6 0 0.669819 0.730958 1.453757 5 1 0 0.086082 -1.226997 2.226000 6 1 0 0.086083 1.227001 2.225998 7 6 0 -0.867365 -0.672769 -1.211302 8 1 0 -0.358525 -1.450915 -1.735321 9 6 0 -0.867365 0.672767 -1.211303 10 1 0 -0.358524 1.450912 -1.735323 11 1 0 1.267749 2.506226 0.445794 12 1 0 1.267747 -2.506226 0.445798 13 6 0 2.177235 0.771754 -0.543934 14 1 0 1.887548 1.143034 -1.547401 15 1 0 3.218997 1.129655 -0.390007 16 6 0 2.177234 -0.771756 -0.543933 17 1 0 1.887547 -1.143037 -1.547399 18 1 0 3.218995 -1.129658 -0.390005 19 8 0 -1.777430 -1.167105 -0.262759 20 8 0 -1.777429 1.167105 -0.262761 21 6 0 -2.402916 0.000001 0.346673 22 1 0 -3.467146 0.000001 0.077790 23 1 0 -2.167737 0.000001 1.418194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342203 0.000000 3 C 2.439942 2.839982 0.000000 4 C 1.461913 2.439942 1.342203 0.000000 5 H 1.087732 2.127925 3.390778 2.184192 0.000000 6 H 2.184192 3.390778 2.127925 1.087732 2.453998 7 C 3.077153 2.872049 3.474186 3.381705 3.609886 8 H 3.427253 2.792288 4.004749 3.998535 3.992478 9 C 3.381704 3.474185 2.872049 3.077153 4.041437 10 H 3.998534 4.004748 2.792289 3.427252 4.802182 11 H 3.442798 3.926871 1.088597 2.127226 4.301444 12 H 2.127226 1.088597 3.926871 3.442798 2.490357 13 C 2.919112 2.576056 1.500841 2.502946 4.005054 14 H 3.741879 3.329732 2.143529 3.264908 4.806337 15 H 3.655086 3.304094 2.121468 3.171235 4.713009 16 C 2.502946 1.500841 2.576056 2.919112 3.500384 17 H 3.264908 2.143529 3.329732 3.741879 4.182208 18 H 3.171235 2.121468 3.304094 3.655086 4.082659 19 O 3.020874 3.195119 4.103402 3.540917 3.109692 20 O 3.540917 4.103401 3.195120 3.020874 3.924070 21 C 3.346884 3.982871 3.982872 3.346885 3.351493 22 H 4.420640 5.006395 5.006396 4.420641 4.329637 23 H 2.930407 3.871713 3.871714 2.930407 2.690311 6 7 8 9 10 6 H 0.000000 7 C 4.041438 0.000000 8 H 4.802183 1.067252 0.000000 9 C 3.609886 1.345536 2.245783 0.000000 10 H 3.992477 2.245783 2.901828 1.067252 0.000000 11 H 2.490357 4.172612 4.802187 3.265924 2.918172 12 H 4.301444 3.265923 2.918171 4.172611 4.802186 13 C 3.500384 3.435348 3.576275 3.118456 2.882835 14 H 4.182208 3.316572 3.436383 2.814900 2.274850 15 H 4.082659 4.541103 4.611710 4.193045 3.835588 16 C 4.005054 3.118456 2.882835 3.435348 3.576274 17 H 4.806337 2.814898 2.274849 3.316571 3.436382 18 H 4.713009 4.193044 3.835587 4.541102 4.611710 19 O 3.924071 1.404393 2.064529 2.261212 3.322010 20 O 3.109692 2.261212 3.322010 1.404393 2.064529 21 C 3.351494 2.288629 3.258741 2.288629 3.258741 22 H 4.329638 2.978798 3.880214 2.978798 3.880214 23 H 2.690312 3.009624 3.914469 3.009624 3.914469 11 12 13 14 15 11 H 0.000000 12 H 5.012452 0.000000 13 C 2.194338 3.542865 0.000000 14 H 2.493045 4.204057 1.108474 0.000000 15 H 2.529996 4.210176 1.112229 1.764227 0.000000 16 C 3.542865 2.194338 1.543510 2.181121 2.173552 17 H 4.204057 2.493045 2.181121 2.286071 2.877055 18 H 4.210176 2.529995 2.173552 2.877055 2.259314 19 O 4.823746 3.401235 4.413344 4.518751 5.500507 20 O 3.401236 4.823744 3.984311 3.883676 4.998186 21 C 4.445759 4.445758 4.729331 4.827228 5.781412 22 H 5.369900 5.369899 5.730723 5.711438 6.797018 23 H 4.362257 4.362256 4.829527 5.152341 5.793324 16 17 18 19 20 16 C 0.000000 17 H 1.108474 0.000000 18 H 1.112229 1.764227 0.000000 19 O 3.984310 3.883675 4.998185 0.000000 20 O 4.413344 4.518750 5.500506 2.334209 0.000000 21 C 4.729330 4.827226 5.781411 1.457661 1.457661 22 H 5.730722 5.711437 6.797018 2.081646 2.081646 23 H 4.829526 5.152340 5.793324 2.083286 2.083286 21 22 23 21 C 0.000000 22 H 1.097671 0.000000 23 H 1.097026 1.866854 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): 1.8194127 0.9550136 0.8998931 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 373.1733453061 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.498355181695E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-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 0.001274654 -0.000021903 0.000562059 2 6 0.003242120 -0.000097700 0.002056072 3 6 0.003242116 0.000097700 0.002056069 4 6 0.001274652 0.000021902 0.000562058 5 1 0.000083371 0.000001295 0.000030466 6 1 0.000083371 -0.000001295 0.000030466 7 6 -0.003534929 0.000003272 -0.002477801 8 1 -0.000343168 0.000000666 -0.000252572 9 6 -0.003534928 -0.000003274 -0.002477801 10 1 -0.000343168 -0.000000666 -0.000252572 11 1 0.000452331 -0.000004665 0.000302544 12 1 0.000452331 0.000004665 0.000302544 13 6 0.001592582 0.000006713 0.000771326 14 1 -0.000065441 -0.000020858 0.000135248 15 1 0.000134051 0.000005853 -0.000140860 16 6 0.001592584 -0.000006712 0.000771328 17 1 -0.000065441 0.000020858 0.000135249 18 1 0.000134051 -0.000005853 -0.000140860 19 8 -0.002578643 0.000016927 -0.001315989 20 8 -0.002578639 -0.000016927 -0.001315985 21 6 -0.000587002 0.000000001 0.000442022 22 1 -0.000080448 0.000000000 0.000243946 23 1 0.000153594 0.000000000 -0.000026956 ------------------------------------------------------------------- Cartesian Forces: Max 0.003534929 RMS 0.001175832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003871410 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.41449 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675005 -0.730981 1.456151 2 6 0 1.327452 -1.420302 0.507349 3 6 0 1.327453 1.420303 0.507346 4 6 0 0.675006 0.730984 1.456150 5 1 0 0.090307 -1.226954 2.227720 6 1 0 0.090308 1.226959 2.227718 7 6 0 -0.880990 -0.672748 -1.220799 8 1 0 -0.374180 -1.450861 -1.746783 9 6 0 -0.880990 0.672746 -1.220800 10 1 0 -0.374179 1.450858 -1.746785 11 1 0 1.287873 2.507126 0.459079 12 1 0 1.287870 -2.507126 0.459084 13 6 0 2.183502 0.771726 -0.540847 14 1 0 1.884878 1.142361 -1.542095 15 1 0 3.226182 1.130167 -0.395786 16 6 0 2.183501 -0.771728 -0.540845 17 1 0 1.884877 -1.142364 -1.542093 18 1 0 3.226181 -1.130170 -0.395785 19 8 0 -1.785144 -1.167090 -0.266723 20 8 0 -1.785144 1.167090 -0.266725 21 6 0 -2.405213 0.000001 0.348387 22 1 0 -3.471808 0.000001 0.089155 23 1 0 -2.160219 0.000001 1.417764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342042 0.000000 3 C 2.440070 2.840605 0.000000 4 C 1.461965 2.440070 1.342042 0.000000 5 H 1.087741 2.127813 3.390898 2.184197 0.000000 6 H 2.184197 3.390898 2.127813 1.087741 2.453914 7 C 3.096866 2.902163 3.499225 3.399654 3.625307 8 H 3.446419 2.824463 4.027435 4.014974 4.007812 9 C 3.399653 3.499224 2.902163 3.096866 4.055191 10 H 4.014973 4.027434 2.824463 3.446418 4.814885 11 H 3.443123 3.927925 1.088615 2.127073 4.301815 12 H 2.127073 1.088615 3.927925 3.443123 2.490195 13 C 2.919194 2.576145 1.500726 2.503041 4.005140 14 H 3.736668 3.328391 2.142005 3.259217 4.800588 15 H 3.660881 3.305408 2.122498 3.177659 4.719377 16 C 2.503041 1.500726 2.576145 2.919194 3.500521 17 H 3.259217 2.142005 3.328391 3.736667 4.176018 18 H 3.177659 2.122498 3.305408 3.660881 4.089725 19 O 3.034934 3.217384 4.120928 3.552930 3.121401 20 O 3.552930 4.120927 3.217384 3.034934 3.933322 21 C 3.353986 3.996913 3.996914 3.353986 3.356327 22 H 4.427085 5.022454 5.022455 4.427085 4.332153 23 H 2.928191 3.874270 3.874271 2.928192 2.688181 6 7 8 9 10 6 H 0.000000 7 C 4.055192 0.000000 8 H 4.814886 1.067227 0.000000 9 C 3.625307 1.345495 2.245712 0.000000 10 H 4.007811 2.245712 2.901718 1.067227 0.000000 11 H 2.490195 4.199710 4.826376 3.300138 2.957018 12 H 4.301815 3.300137 2.957018 4.199708 4.826375 13 C 3.500521 3.455424 3.596653 3.140580 2.908133 14 H 4.176018 3.323835 3.445292 2.823791 2.289194 15 H 4.089725 4.560704 4.631361 4.214113 3.858840 16 C 4.005140 3.140579 2.908133 3.455423 3.596652 17 H 4.800588 2.823789 2.289193 3.323834 3.445291 18 H 4.719377 4.214112 3.858839 4.560703 4.631360 19 O 3.933323 1.404325 2.064443 2.261141 3.321906 20 O 3.121402 2.261141 3.321906 1.404325 2.064443 21 C 3.356328 2.288709 3.258808 2.288709 3.258808 22 H 4.332153 2.980086 3.882135 2.980086 3.882135 23 H 2.688182 3.008494 3.912709 3.008494 3.912709 11 12 13 14 15 11 H 0.000000 12 H 5.014252 0.000000 13 C 2.193996 3.543005 0.000000 14 H 2.494734 4.204746 1.108623 0.000000 15 H 2.526629 4.209246 1.112072 1.764446 0.000000 16 C 3.543005 2.193996 1.543454 2.180691 2.173806 17 H 4.204746 2.494734 2.180691 2.284726 2.877068 18 H 4.209247 2.526629 2.173806 2.877068 2.260337 19 O 4.844594 3.430147 4.425416 4.519868 5.514294 20 O 3.430148 4.844592 3.997700 3.885388 5.013124 21 C 4.465066 4.465064 4.737362 4.825328 5.791691 22 H 5.392318 5.392316 5.742386 5.714898 6.809958 23 H 4.369678 4.369677 4.826969 5.140872 5.794787 16 17 18 19 20 16 C 0.000000 17 H 1.108623 0.000000 18 H 1.112072 1.764446 0.000000 19 O 3.997699 3.885387 5.013123 0.000000 20 O 4.425415 4.519866 5.514294 2.334180 0.000000 21 C 4.737361 4.825327 5.791690 1.457719 1.457719 22 H 5.742385 5.714896 6.809957 2.081727 2.081727 23 H 4.826968 5.140871 5.794787 2.083334 2.083334 21 22 23 21 C 0.000000 22 H 1.097646 0.000000 23 H 1.097083 1.866941 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): 1.8148710 0.9471409 0.8939116 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 372.6543937119 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.505546109905E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-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=8.36D-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 0.001285452 -0.000015721 0.000578503 2 6 0.002823137 -0.000065869 0.001755227 3 6 0.002823133 0.000065870 0.001755225 4 6 0.001285450 0.000015721 0.000578502 5 1 0.000091628 0.000001166 0.000037199 6 1 0.000091627 -0.000001167 0.000037199 7 6 -0.003163265 0.000002302 -0.002165463 8 1 -0.000310450 0.000001004 -0.000224478 9 6 -0.003163264 -0.000002304 -0.002165463 10 1 -0.000310450 -0.000001004 -0.000224478 11 1 0.000379960 -0.000006775 0.000251183 12 1 0.000379961 0.000006775 0.000251183 13 6 0.001495310 0.000005695 0.000727235 14 1 -0.000035003 -0.000017040 0.000119833 15 1 0.000123717 0.000004979 -0.000104089 16 6 0.001495312 -0.000005695 0.000727237 17 1 -0.000035002 0.000017040 0.000119834 18 1 0.000123717 -0.000004979 -0.000104088 19 8 -0.002459275 0.000014613 -0.001271984 20 8 -0.002459272 -0.000014613 -0.001271981 21 6 -0.000540593 0.000000001 0.000395711 22 1 -0.000069088 0.000000000 0.000231747 23 1 0.000147258 0.000000000 -0.000033793 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163265 RMS 0.001061039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003796244 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.67232 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680809 -0.730998 1.458862 2 6 0 1.339452 -1.420530 0.514698 3 6 0 1.339454 1.420531 0.514696 4 6 0 0.680810 0.731001 1.458861 5 1 0 0.095403 -1.226908 2.229944 6 1 0 0.095404 1.226913 2.229941 7 6 0 -0.894589 -0.672732 -1.230064 8 1 0 -0.389936 -1.450801 -1.758140 9 6 0 -0.894589 0.672730 -1.230065 10 1 0 -0.389936 1.450798 -1.758142 11 1 0 1.306680 2.507803 0.471338 12 1 0 1.306678 -2.507802 0.471342 13 6 0 2.190056 0.771701 -0.537613 14 1 0 1.883427 1.141750 -1.536804 15 1 0 3.233482 1.130640 -0.400448 16 6 0 2.190055 -0.771703 -0.537611 17 1 0 1.883426 -1.141753 -1.536803 18 1 0 3.233481 -1.130643 -0.400447 19 8 0 -1.793312 -1.167082 -0.270973 20 8 0 -1.793312 1.167082 -0.270975 21 6 0 -2.407579 0.000001 0.350079 22 1 0 -3.476573 0.000001 0.101075 23 1 0 -2.152221 0.000001 1.417098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341906 0.000000 3 C 2.440152 2.841062 0.000000 4 C 1.461999 2.440152 1.341906 0.000000 5 H 1.087747 2.127725 3.390969 2.184188 0.000000 6 H 2.184188 3.390969 2.127725 1.087747 2.453821 7 C 3.116985 2.931610 3.523760 3.417992 3.641270 8 H 3.466081 2.856133 4.049830 4.031855 4.023741 9 C 3.417991 3.523759 2.931611 3.116985 4.069443 10 H 4.031854 4.049829 2.856133 3.466081 4.828094 11 H 3.443363 3.928709 1.088629 2.126955 4.302087 12 H 2.126955 1.088629 3.928709 3.443363 2.490091 13 C 2.919219 2.576192 1.500619 2.503075 4.005169 14 H 3.731956 3.327139 2.140626 3.254077 4.795411 15 H 3.665907 3.306556 2.123410 3.183218 4.724885 16 C 2.503075 1.500619 2.576192 2.919219 3.500591 17 H 3.254076 2.140626 3.327139 3.731956 4.170450 18 H 3.183218 2.123410 3.306556 3.665907 4.095822 19 O 3.050209 3.239711 4.138507 3.565996 3.134550 20 O 3.565995 4.138506 3.239712 3.050209 3.943732 21 C 3.361830 4.010642 4.010643 3.361831 3.362159 22 H 4.434160 5.038164 5.038165 4.434160 4.335481 23 H 2.926118 3.876083 3.876084 2.926118 2.686603 6 7 8 9 10 6 H 0.000000 7 C 4.069444 0.000000 8 H 4.828095 1.067207 0.000000 9 C 3.641270 1.345463 2.245646 0.000000 10 H 4.023741 2.245646 2.901599 1.067207 0.000000 11 H 2.490091 4.225655 4.849704 3.332844 2.994386 12 H 4.302087 3.332843 2.994386 4.225654 4.849703 13 C 3.500591 3.475760 3.617397 3.162960 2.933806 14 H 4.170450 3.332238 3.455212 2.833980 2.304925 15 H 4.095821 4.580544 4.651487 4.235436 3.882653 16 C 4.005169 3.162960 2.933806 3.475760 3.617397 17 H 4.795410 2.833979 2.304924 3.332237 3.455211 18 H 4.724885 4.235435 3.882652 4.580544 4.651486 19 O 3.943733 1.404258 2.064371 2.261077 3.321812 20 O 3.134551 2.261077 3.321812 1.404258 2.064371 21 C 3.362160 2.288790 3.258880 2.288790 3.258880 22 H 4.335482 2.981802 3.884435 2.981802 3.884435 23 H 2.686604 3.006938 3.910577 3.006938 3.910577 11 12 13 14 15 11 H 0.000000 12 H 5.015605 0.000000 13 C 2.193714 3.543090 0.000000 14 H 2.496272 4.205297 1.108757 0.000000 15 H 2.523718 4.208427 1.111931 1.764675 0.000000 16 C 3.543090 2.193714 1.543405 2.180301 2.174044 17 H 4.205297 2.496272 2.180301 2.283503 2.877104 18 H 4.208427 2.523718 2.174044 2.877103 2.261283 19 O 4.864746 3.458107 4.438152 4.522328 5.528558 20 O 3.458108 4.864745 4.011812 3.888621 5.028593 21 C 4.483246 4.483245 4.745710 4.824589 5.802000 22 H 5.413472 5.413470 5.754487 5.719777 6.823101 23 H 4.375789 4.375787 4.824083 5.129872 5.795482 16 17 18 19 20 16 C 0.000000 17 H 1.108757 0.000000 18 H 1.111931 1.764675 0.000000 19 O 4.011812 3.888620 5.028592 0.000000 20 O 4.438152 4.522326 5.528557 2.334163 0.000000 21 C 4.745709 4.824588 5.802000 1.457776 1.457776 22 H 5.754487 5.719775 6.823101 2.081794 2.081794 23 H 4.824083 5.129871 5.795482 2.083382 2.083382 21 22 23 21 C 0.000000 22 H 1.097611 0.000000 23 H 1.097150 1.867036 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): 1.8104726 0.9391851 0.8878141 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 372.1309713623 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.511993907803E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-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=3.93D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.76D-08 Max=8.09D-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 0.001278606 -0.000010701 0.000588574 2 6 0.002454808 -0.000043832 0.001494083 3 6 0.002454805 0.000043832 0.001494081 4 6 0.001278604 0.000010700 0.000588573 5 1 0.000097000 0.000001079 0.000042409 6 1 0.000097000 -0.000001079 0.000042408 7 6 -0.002831580 0.000001705 -0.001895671 8 1 -0.000279818 0.000001234 -0.000198737 9 6 -0.002831580 -0.000001706 -0.001895671 10 1 -0.000279818 -0.000001234 -0.000198737 11 1 0.000317408 -0.000006995 0.000206749 12 1 0.000317408 0.000006995 0.000206749 13 6 0.001398376 0.000004560 0.000681918 14 1 -0.000010516 -0.000013703 0.000105189 15 1 0.000114644 0.000004226 -0.000073678 16 6 0.001398377 -0.000004560 0.000681919 17 1 -0.000010516 0.000013703 0.000105189 18 1 0.000114644 -0.000004225 -0.000073678 19 8 -0.002327791 0.000013476 -0.001212834 20 8 -0.002327788 -0.000013476 -0.001212831 21 6 -0.000502025 0.000000001 0.000346970 22 1 -0.000058299 0.000000000 0.000217013 23 1 0.000138054 0.000000000 -0.000039988 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831580 RMS 0.000958374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003776694 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.93016 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687208 -0.731009 1.461895 2 6 0 1.351065 -1.420694 0.521666 3 6 0 1.351067 1.420695 0.521664 4 6 0 0.687208 0.731011 1.461894 5 1 0 0.101337 -1.226857 2.232670 6 1 0 0.101338 1.226861 2.232667 7 6 0 -0.908149 -0.672720 -1.239104 8 1 0 -0.405726 -1.450738 -1.769344 9 6 0 -0.908148 0.672718 -1.239105 10 1 0 -0.405725 1.450735 -1.769346 11 1 0 1.324155 2.508300 0.482551 12 1 0 1.324152 -2.508300 0.482555 13 6 0 2.196871 0.771679 -0.534249 14 1 0 1.883162 1.141200 -1.531569 15 1 0 3.240896 1.131071 -0.404023 16 6 0 2.196870 -0.771681 -0.534248 17 1 0 1.883161 -1.141203 -1.531567 18 1 0 3.240895 -1.131074 -0.404022 19 8 0 -1.801884 -1.167077 -0.275464 20 8 0 -1.801883 1.167077 -0.275466 21 6 0 -2.410036 0.000001 0.351711 22 1 0 -3.481416 0.000001 0.113382 23 1 0 -2.143900 0.000001 1.416170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341791 0.000000 3 C 2.440199 2.841389 0.000000 4 C 1.462020 2.440199 1.341791 0.000000 5 H 1.087752 2.127658 3.391002 2.184168 0.000000 6 H 2.184168 3.391002 2.127658 1.087752 2.453718 7 C 3.137508 2.960376 3.547780 3.436716 3.657778 8 H 3.486175 2.887203 4.071874 4.049127 4.040216 9 C 3.436715 3.547779 2.960377 3.137508 4.084197 10 H 4.049126 4.071873 2.887204 3.486175 4.841770 11 H 3.443536 3.929281 1.088642 2.126868 4.302278 12 H 2.126868 1.088642 3.929281 3.443536 2.490035 13 C 2.919203 2.576208 1.500519 2.503062 4.005153 14 H 3.727774 3.325989 2.139394 3.249520 4.790834 15 H 3.670193 3.307547 2.124202 3.187949 4.729567 16 C 2.503062 1.500519 2.576208 2.919203 3.500611 17 H 3.249520 2.139394 3.325989 3.727774 4.165539 18 H 3.187949 2.124202 3.307547 3.670193 4.100993 19 O 3.066618 3.262028 4.156088 3.580046 3.149056 20 O 3.580045 4.156087 3.262028 3.066618 3.955238 21 C 3.370431 4.024071 4.024072 3.370431 3.369003 22 H 4.441878 5.053508 5.053509 4.441879 4.339663 23 H 2.924318 3.877280 3.877281 2.924319 2.685692 6 7 8 9 10 6 H 0.000000 7 C 4.084198 0.000000 8 H 4.841771 1.067190 0.000000 9 C 3.657778 1.345438 2.245584 0.000000 10 H 4.040216 2.245584 2.901472 1.067190 0.000000 11 H 2.490035 4.250431 4.872114 3.364021 3.030176 12 H 4.302278 3.364020 3.030176 4.250430 4.872113 13 C 3.500611 3.496320 3.638421 3.185555 2.959744 14 H 4.165539 3.341745 3.466076 2.845422 2.321929 15 H 4.100993 4.600608 4.672011 4.256997 3.906935 16 C 4.005153 3.185554 2.959744 3.496320 3.638420 17 H 4.790833 2.845420 2.321928 3.341743 3.466075 18 H 4.729568 4.256996 3.906934 4.600608 4.672011 19 O 3.955239 1.404192 2.064315 2.261020 3.321728 20 O 3.149056 2.261020 3.321728 1.404192 2.064315 21 C 3.369003 2.288867 3.258953 2.288867 3.258953 22 H 4.339664 2.983869 3.887051 2.983869 3.887051 23 H 2.685693 3.005016 3.908119 3.005016 3.908119 11 12 13 14 15 11 H 0.000000 12 H 5.016600 0.000000 13 C 2.193483 3.543133 0.000000 14 H 2.497626 4.205715 1.108876 0.000000 15 H 2.521245 4.207725 1.111805 1.764909 0.000000 16 C 3.543133 2.193483 1.543361 2.179949 2.174262 17 H 4.205715 2.497626 2.179949 2.282403 2.877157 18 H 4.207725 2.521244 2.174262 2.877157 2.262145 19 O 4.884168 3.485050 4.451492 4.526091 5.543252 20 O 3.485051 4.884167 4.026579 3.893331 5.044546 21 C 4.500319 4.500317 4.754367 4.825001 5.812357 22 H 5.433356 5.433355 5.766962 5.725984 6.836410 23 H 4.380709 4.380708 4.820987 5.119447 5.795555 16 17 18 19 20 16 C 0.000000 17 H 1.108876 0.000000 18 H 1.111805 1.764909 0.000000 19 O 4.026579 3.893330 5.044546 0.000000 20 O 4.451492 4.526090 5.543251 2.334153 0.000000 21 C 4.754367 4.825000 5.812357 1.457830 1.457830 22 H 5.766962 5.725983 6.836410 2.081850 2.081850 23 H 4.820987 5.119446 5.795554 2.083428 2.083428 21 22 23 21 C 0.000000 22 H 1.097567 0.000000 23 H 1.097225 1.867138 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): 1.8062076 0.9311703 0.8816191 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 371.6040014580 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.517783443220E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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=8.52D-08 Max=7.84D-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 0.001255269 -0.000006748 0.000590945 2 6 0.002134217 -0.000028891 0.001270323 3 6 0.002134214 0.000028892 0.001270321 4 6 0.001255267 0.000006747 0.000590945 5 1 0.000099751 0.000001011 0.000046060 6 1 0.000099751 -0.000001011 0.000046060 7 6 -0.002535765 0.000001335 -0.001662601 8 1 -0.000251523 0.000001378 -0.000175504 9 6 -0.002535765 -0.000001336 -0.001662600 10 1 -0.000251523 -0.000001378 -0.000175504 11 1 0.000264290 -0.000006151 0.000169095 12 1 0.000264290 0.000006151 0.000169095 13 6 0.001301878 0.000003435 0.000635397 14 1 0.000008392 -0.000010872 0.000091677 15 1 0.000106380 0.000003565 -0.000049297 16 6 0.001301880 -0.000003434 0.000635398 17 1 0.000008392 0.000010872 0.000091677 18 1 0.000106381 -0.000003565 -0.000049297 19 8 -0.002186658 0.000013177 -0.001141999 20 8 -0.002186655 -0.000013177 -0.001141997 21 6 -0.000470574 0.000000001 0.000296804 22 1 -0.000048442 0.000000000 0.000200214 23 1 0.000126551 0.000000000 -0.000045214 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535765 RMS 0.000866195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003863262 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 6.18801 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694162 -0.731014 1.465241 2 6 0 1.362295 -1.420809 0.528263 3 6 0 1.362297 1.420809 0.528261 4 6 0 0.694163 0.731017 1.465239 5 1 0 0.108055 -1.226800 2.235881 6 1 0 0.108056 1.226805 2.235878 7 6 0 -0.921658 -0.672711 -1.247933 8 1 0 -0.421495 -1.450671 -1.780361 9 6 0 -0.921657 0.672709 -1.247934 10 1 0 -0.421494 1.450668 -1.780363 11 1 0 1.340336 2.508661 0.492745 12 1 0 1.340334 -2.508661 0.492750 13 6 0 2.203916 0.771660 -0.530779 14 1 0 1.884008 1.140708 -1.526420 15 1 0 3.248419 1.131459 -0.406580 16 6 0 2.203915 -0.771662 -0.530777 17 1 0 1.884006 -1.140711 -1.526418 18 1 0 3.248418 -1.131462 -0.406579 19 8 0 -1.810800 -1.167073 -0.280147 20 8 0 -1.810799 1.167073 -0.280149 21 6 0 -2.412610 0.000001 0.353241 22 1 0 -3.486318 0.000001 0.125885 23 1 0 -2.135435 0.000001 1.414963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341695 0.000000 3 C 2.440221 2.841618 0.000000 4 C 1.462030 2.440221 1.341695 0.000000 5 H 1.087755 2.127608 3.391006 2.184137 0.000000 6 H 2.184137 3.391006 2.127608 1.087755 2.453605 7 C 3.158415 2.988472 3.571294 3.455811 3.674817 8 H 3.506640 2.917627 4.093537 4.066740 4.057183 9 C 3.455810 3.571293 2.988473 3.158415 4.099439 10 H 4.066739 4.093537 2.917627 3.506640 4.855870 11 H 3.443658 3.929691 1.088653 2.126806 4.302407 12 H 2.126806 1.088653 3.929691 3.443658 2.490017 13 C 2.919157 2.576201 1.500427 2.503017 4.005106 14 H 3.724125 3.324947 2.138306 3.245551 4.786858 15 H 3.673792 3.308393 2.124879 3.191910 4.733484 16 C 2.503017 1.500427 2.576201 2.919157 3.500596 17 H 3.245551 2.138306 3.324947 3.724125 4.161286 18 H 3.191910 2.124879 3.308393 3.673792 4.105309 19 O 3.084049 3.284272 4.173631 3.594990 3.164801 20 O 3.594990 4.173630 3.284273 3.084049 3.967749 21 C 3.379786 4.037232 4.037233 3.379787 3.376851 22 H 4.450244 5.068497 5.068498 4.450244 4.344726 23 H 2.922932 3.878022 3.878023 2.922932 2.685553 6 7 8 9 10 6 H 0.000000 7 C 4.099440 0.000000 8 H 4.855871 1.067176 0.000000 9 C 3.674817 1.345419 2.245525 0.000000 10 H 4.057183 2.245525 2.901340 1.067176 0.000000 11 H 2.490017 4.274073 4.893606 3.393715 3.064379 12 H 4.302407 3.393714 3.064378 4.274072 4.893605 13 C 3.500596 3.517062 3.659644 3.208319 2.985849 14 H 4.161286 3.352283 3.477798 2.858030 2.340065 15 H 4.105309 4.620870 4.692860 4.278769 3.931595 16 C 4.005106 3.208319 2.985848 3.517062 3.659644 17 H 4.786857 2.858029 2.340064 3.352282 3.477797 18 H 4.733484 4.278768 3.931594 4.620870 4.692860 19 O 3.967750 1.404128 2.064276 2.260969 3.321654 20 O 3.164801 2.260969 3.321654 1.404128 2.064276 21 C 3.376852 2.288937 3.259025 2.288937 3.259025 22 H 4.344726 2.986201 3.889905 2.986201 3.889905 23 H 2.685554 3.002800 3.905398 3.002800 3.905398 11 12 13 14 15 11 H 0.000000 12 H 5.017322 0.000000 13 C 2.193295 3.543147 0.000000 14 H 2.498780 4.206010 1.108981 0.000000 15 H 2.519177 4.207143 1.111696 1.765147 0.000000 16 C 3.543147 2.193295 1.543322 2.179634 2.174461 17 H 4.206010 2.498780 2.179634 2.281420 2.877223 18 H 4.207143 2.519177 2.174461 2.877223 2.262920 19 O 4.902861 3.510964 4.465360 4.531076 5.558321 20 O 3.510966 4.902859 4.041918 3.899421 5.060923 21 C 4.516353 4.516351 4.763324 4.826516 5.822780 22 H 5.452023 5.452022 5.779743 5.733387 6.849847 23 H 4.384614 4.384613 4.817814 5.109683 5.795179 16 17 18 19 20 16 C 0.000000 17 H 1.108981 0.000000 18 H 1.111696 1.765147 0.000000 19 O 4.041918 3.899420 5.060922 0.000000 20 O 4.465360 4.531075 5.558320 2.334146 0.000000 21 C 4.763324 4.826515 5.822780 1.457881 1.457881 22 H 5.779743 5.733386 6.849846 2.081895 2.081895 23 H 4.817813 5.109682 5.795178 2.083471 2.083471 21 22 23 21 C 0.000000 22 H 1.097516 0.000000 23 H 1.097306 1.867246 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): 1.8020674 0.9231204 0.8753456 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 371.0744741423 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.522988269512E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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 0.001217257 -0.000003783 0.000584997 2 6 0.001857650 -0.000018967 0.001080934 3 6 0.001857647 0.000018967 0.001080933 4 6 0.001217256 0.000003782 0.000584997 5 1 0.000100184 0.000000948 0.000048195 6 1 0.000100184 -0.000000948 0.000048195 7 6 -0.002271828 0.000001096 -0.001460993 8 1 -0.000225667 0.000001453 -0.000154766 9 6 -0.002271828 -0.000001097 -0.001460993 10 1 -0.000225667 -0.000001453 -0.000154766 11 1 0.000219932 -0.000004870 0.000137832 12 1 0.000219932 0.000004871 0.000137833 13 6 0.001206118 0.000002441 0.000588024 14 1 0.000022243 -0.000008520 0.000079536 15 1 0.000098588 0.000003002 -0.000030433 16 6 0.001206119 -0.000002440 0.000588025 17 1 0.000022243 0.000008520 0.000079536 18 1 0.000098588 -0.000003002 -0.000030432 19 8 -0.002038659 0.000013341 -0.001062924 20 8 -0.002038657 -0.000013341 -0.001062922 21 6 -0.000445218 0.000000001 0.000246473 22 1 -0.000039810 0.000000000 0.000181926 23 1 0.000113391 0.000000000 -0.000049207 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271828 RMS 0.000783018 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004066961 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.44586 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701623 -0.731015 1.468880 2 6 0 1.373165 -1.420887 0.534516 3 6 0 1.373167 1.420887 0.534514 4 6 0 0.701624 0.731018 1.468879 5 1 0 0.115489 -1.226738 2.239543 6 1 0 0.115490 1.226743 2.239541 7 6 0 -0.935111 -0.672704 -1.256563 8 1 0 -0.437210 -1.450603 -1.791176 9 6 0 -0.935111 0.672702 -1.256564 10 1 0 -0.437209 1.450600 -1.791179 11 1 0 1.355320 2.508919 0.501991 12 1 0 1.355318 -2.508919 0.501995 13 6 0 2.211155 0.771643 -0.527224 14 1 0 1.885853 1.140272 -1.521375 15 1 0 3.256038 1.131804 -0.408226 16 6 0 2.211154 -0.771645 -0.527223 17 1 0 1.885851 -1.140275 -1.521373 18 1 0 3.256037 -1.131807 -0.408224 19 8 0 -1.819999 -1.167069 -0.284974 20 8 0 -1.819998 1.167069 -0.284976 21 6 0 -2.415327 0.000001 0.354627 22 1 0 -3.491271 0.000001 0.138389 23 1 0 -2.127010 0.000001 1.413466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341614 0.000000 3 C 2.440225 2.841774 0.000000 4 C 1.462033 2.440225 1.341614 0.000000 5 H 1.087757 2.127572 3.390988 2.184099 0.000000 6 H 2.184099 3.390988 2.127572 1.087757 2.453481 7 C 3.179676 3.015938 3.594333 3.475251 3.692354 8 H 3.527423 2.947404 4.114821 4.084651 4.074591 9 C 3.475251 3.594332 3.015939 3.179676 4.115143 10 H 4.084650 4.114820 2.947404 3.527423 4.870352 11 H 3.443744 3.929981 1.088664 2.126764 4.302488 12 H 2.126764 1.088664 3.929981 3.443744 2.490027 13 C 2.919092 2.576181 1.500343 2.502951 4.005040 14 H 3.720987 3.324015 2.137352 3.242146 4.783454 15 H 3.676773 3.309109 2.125449 3.195182 4.736713 16 C 2.502951 1.500343 2.576181 2.919093 3.500560 17 H 3.242146 2.137352 3.324014 3.720987 4.157662 18 H 3.195182 2.125449 3.309109 3.676773 4.108860 19 O 3.102374 3.306401 4.191108 3.610722 3.181644 20 O 3.610721 4.191107 3.306401 3.102374 3.981158 21 C 3.389885 4.050180 4.050181 3.389886 3.385679 22 H 4.459255 5.083166 5.083167 4.459255 4.350684 23 H 2.922092 3.878493 3.878494 2.922093 2.686279 6 7 8 9 10 6 H 0.000000 7 C 4.115143 0.000000 8 H 4.870353 1.067166 0.000000 9 C 3.692354 1.345405 2.245470 0.000000 10 H 4.074591 2.245470 2.901202 1.067166 0.000000 11 H 2.490027 4.296663 4.914224 3.422030 3.097068 12 H 4.302488 3.422029 3.097067 4.296662 4.914223 13 C 3.500560 3.537946 3.681004 3.231210 3.012042 14 H 4.157662 3.363754 3.490279 2.871687 2.359177 15 H 4.108860 4.641299 4.713964 4.300719 3.956547 16 C 4.005040 3.231209 3.012042 3.537946 3.681003 17 H 4.783454 2.871685 2.359176 3.363753 3.490278 18 H 4.736714 4.300718 3.956547 4.641299 4.713964 19 O 3.981159 1.404069 2.064254 2.260922 3.321588 20 O 3.181644 2.260922 3.321588 1.404069 2.064254 21 C 3.385680 2.288997 3.259090 2.288997 3.259090 22 H 4.350685 2.988708 3.892911 2.988708 3.892912 23 H 2.686280 3.000369 3.902488 3.000369 3.902488 11 12 13 14 15 11 H 0.000000 12 H 5.017838 0.000000 13 C 2.193141 3.543139 0.000000 14 H 2.499735 4.206197 1.109074 0.000000 15 H 2.517473 4.206674 1.111601 1.765384 0.000000 16 C 3.543139 2.193141 1.543288 2.179355 2.174640 17 H 4.206196 2.499735 2.179355 2.280547 2.877300 18 H 4.206674 2.517473 2.174640 2.877299 2.263611 19 O 4.920859 3.535890 4.479675 4.537163 5.573703 20 O 3.535891 4.920858 4.057739 3.906755 5.077655 21 C 4.531465 4.531463 4.772571 4.829053 5.833293 22 H 5.469582 5.469580 5.792766 5.741820 6.863378 23 H 4.387719 4.387718 4.814705 5.100645 5.794545 16 17 18 19 20 16 C 0.000000 17 H 1.109074 0.000000 18 H 1.111601 1.765384 0.000000 19 O 4.057738 3.906754 5.077655 0.000000 20 O 4.479675 4.537162 5.573702 2.334137 0.000000 21 C 4.772570 4.829052 5.833293 1.457929 1.457929 22 H 5.792765 5.741819 6.863377 2.081931 2.081931 23 H 4.814705 5.100644 5.794545 2.083508 2.083508 21 22 23 21 C 0.000000 22 H 1.097458 0.000000 23 H 1.097391 1.867359 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): 1.7980450 0.9150572 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 370.5433375264 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.527671246506E-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=3.91D-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=8.11D-08 Max=7.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 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 0.001166848 -0.000001687 0.000570880 2 6 0.001620707 -0.000012493 0.000922318 3 6 0.001620705 0.000012493 0.000922317 4 6 0.001166847 0.000001686 0.000570880 5 1 0.000098638 0.000000888 0.000048927 6 1 0.000098638 -0.000000888 0.000048927 7 6 -0.002036036 0.000000922 -0.001286168 8 1 -0.000202233 0.000001474 -0.000136396 9 6 -0.002036036 -0.000000922 -0.001286167 10 1 -0.000202233 -0.000001474 -0.000136396 11 1 0.000183445 -0.000003571 0.000112367 12 1 0.000183446 0.000003571 0.000112367 13 6 0.001111611 0.000001643 0.000540349 14 1 0.000031677 -0.000006616 0.000068870 15 1 0.000091061 0.000002508 -0.000016429 16 6 0.001111613 -0.000001642 0.000540350 17 1 0.000031677 0.000006616 0.000068870 18 1 0.000091061 -0.000002508 -0.000016429 19 8 -0.001886680 0.000013652 -0.000978873 20 8 -0.001886678 -0.000013652 -0.000978872 21 6 -0.000424749 0.000000001 0.000197338 22 1 -0.000032573 0.000000000 0.000162770 23 1 0.000099243 0.000000000 -0.000051800 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036036 RMS 0.000707562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004356262 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.70372 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709535 -0.731014 1.472787 2 6 0 1.383715 -1.420939 0.540462 3 6 0 1.383716 1.420940 0.540460 4 6 0 0.709536 0.731017 1.472786 5 1 0 0.123558 -1.226672 2.243614 6 1 0 0.123559 1.226676 2.243611 7 6 0 -0.948508 -0.672698 -1.265013 8 1 0 -0.452853 -1.450532 -1.801789 9 6 0 -0.948508 0.672697 -1.265014 10 1 0 -0.452852 1.450529 -1.801791 11 1 0 1.369242 2.509103 0.510391 12 1 0 1.369239 -2.509103 0.510395 13 6 0 2.218552 0.771628 -0.523610 14 1 0 1.888563 1.139886 -1.516445 15 1 0 3.263740 1.132110 -0.409089 16 6 0 2.218551 -0.771630 -0.523609 17 1 0 1.888561 -1.139889 -1.516443 18 1 0 3.263739 -1.132113 -0.409088 19 8 0 -1.829420 -1.167062 -0.289895 20 8 0 -1.829419 1.167062 -0.289897 21 6 0 -2.418219 0.000001 0.355834 22 1 0 -3.496273 0.000001 0.150703 23 1 0 -2.118809 0.000001 1.411679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341546 0.000000 3 C 2.440217 2.841879 0.000000 4 C 1.462031 2.440217 1.341546 0.000000 5 H 1.087759 2.127548 3.390955 2.184053 0.000000 6 H 2.184053 3.390955 2.127548 1.087759 2.453348 7 C 3.201259 3.042839 3.616949 3.495006 3.710347 8 H 3.548479 2.976574 4.135754 4.102821 4.092389 9 C 3.495006 3.616948 3.042839 3.201259 4.131270 10 H 4.102821 4.135754 2.976574 3.548478 4.885177 11 H 3.443803 3.930184 1.088675 2.126736 4.302535 12 H 2.126736 1.088675 3.930184 3.443803 2.490060 13 C 2.919018 2.576151 1.500267 2.502874 4.004963 14 H 3.718317 3.323186 2.136520 3.239256 4.780573 15 H 3.679219 3.309713 2.125925 3.197857 4.739349 16 C 2.502874 1.500267 2.576151 2.919018 3.500511 17 H 3.239256 2.136520 3.323186 3.718317 4.154611 18 H 3.197857 2.125925 3.309713 3.679219 4.111752 19 O 3.121455 3.328390 4.208502 3.627126 3.199428 20 O 3.627125 4.208501 3.328391 3.121455 3.995342 21 C 3.400708 4.062986 4.062987 3.400708 3.395448 22 H 4.468905 5.097574 5.097575 4.468905 4.357542 23 H 2.921926 3.878887 3.878888 2.921926 2.687945 6 7 8 9 10 6 H 0.000000 7 C 4.131271 0.000000 8 H 4.885178 1.067159 0.000000 9 C 3.710347 1.345395 2.245418 0.000000 10 H 4.092388 2.245418 2.901062 1.067159 0.000000 11 H 2.490060 4.318320 4.934057 3.449118 3.128384 12 H 4.302535 3.449117 3.128384 4.318319 4.934056 13 C 3.500511 3.558936 3.702451 3.254188 3.038265 14 H 4.154611 3.376041 3.503415 2.886253 2.379106 15 H 4.111752 4.661864 4.735263 4.322811 3.981716 16 C 4.004963 3.254187 3.038265 3.558936 3.702450 17 H 4.780573 2.886252 2.379105 3.376040 3.503414 18 H 4.739349 4.322811 3.981716 4.661863 4.735262 19 O 3.995343 1.404014 2.064247 2.260879 3.321529 20 O 3.199428 2.260879 3.321529 1.404014 2.064247 21 C 3.395449 2.289043 3.259148 2.289043 3.259148 22 H 4.357543 2.991301 3.895982 2.991301 3.895982 23 H 2.687946 2.997801 3.899466 2.997801 3.899466 11 12 13 14 15 11 H 0.000000 12 H 5.018206 0.000000 13 C 2.193013 3.543119 0.000000 14 H 2.500503 4.206293 1.109157 0.000000 15 H 2.516084 4.206306 1.111521 1.765619 0.000000 16 C 3.543119 2.193013 1.543258 2.179108 2.174801 17 H 4.206292 2.500503 2.179108 2.279775 2.877382 18 H 4.206306 2.516084 2.174801 2.877382 2.264222 19 O 4.938227 3.559910 4.494355 4.544209 5.589336 20 O 3.559911 4.938226 4.073950 3.915169 5.094674 21 C 4.545805 4.545804 4.782100 4.832509 5.843923 22 H 5.486183 5.486181 5.805974 5.751102 6.876977 23 H 4.390263 4.390262 4.811804 5.092375 5.793851 16 17 18 19 20 16 C 0.000000 17 H 1.109157 0.000000 18 H 1.111521 1.765619 0.000000 19 O 4.073949 3.915168 5.094673 0.000000 20 O 4.494354 4.544208 5.589336 2.334125 0.000000 21 C 4.782099 4.832507 5.843923 1.457973 1.457973 22 H 5.805973 5.751101 6.876976 2.081961 2.081961 23 H 4.811804 5.092374 5.793850 2.083540 2.083540 21 22 23 21 C 0.000000 22 H 1.097396 0.000000 23 H 1.097477 1.867476 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): 1.7941345 0.9069992 0.8626330 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 370.0114210696 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.531885753452E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-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=7.17D-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 0.001106573 -0.000000325 0.000549409 2 6 0.001418561 -0.000008318 0.000790465 3 6 0.001418559 0.000008318 0.000790464 4 6 0.001106572 0.000000324 0.000549408 5 1 0.000095471 0.000000829 0.000048438 6 1 0.000095471 -0.000000829 0.000048438 7 6 -0.001824924 0.000000789 -0.001134064 8 1 -0.000181117 0.000001460 -0.000120205 9 6 -0.001824924 -0.000000790 -0.001134064 10 1 -0.000181117 -0.000001460 -0.000120205 11 1 0.000153796 -0.000002473 0.000091971 12 1 0.000153797 0.000002473 0.000091971 13 6 0.001019051 0.000001065 0.000493047 14 1 0.000037409 -0.000005114 0.000059660 15 1 0.000083702 0.000002078 -0.000006533 16 6 0.001019052 -0.000001065 0.000493047 17 1 0.000037410 0.000005114 0.000059660 18 1 0.000083702 -0.000002078 -0.000006533 19 8 -0.001733584 0.000013861 -0.000892754 20 8 -0.001733582 -0.000013861 -0.000892752 21 6 -0.000407849 0.000000000 0.000150693 22 1 -0.000026787 0.000000000 0.000143390 23 1 0.000084760 0.000000000 -0.000052949 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824924 RMS 0.000638774 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004678354 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 6.96159 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717840 -0.731011 1.476930 2 6 0 1.393993 -1.420973 0.546146 3 6 0 1.393995 1.420973 0.546143 4 6 0 0.717840 0.731013 1.476928 5 1 0 0.132178 -1.226601 2.248040 6 1 0 0.132179 1.226606 2.248038 7 6 0 -0.961853 -0.672695 -1.273301 8 1 0 -0.468420 -1.450461 -1.812210 9 6 0 -0.961853 0.672693 -1.273302 10 1 0 -0.468419 1.450458 -1.812212 11 1 0 1.382262 2.509234 0.518068 12 1 0 1.382260 -2.509234 0.518072 13 6 0 2.226073 0.771615 -0.519958 14 1 0 1.891991 1.139545 -1.511628 15 1 0 3.271508 1.132380 -0.409311 16 6 0 2.226072 -0.771617 -0.519957 17 1 0 1.891989 -1.139549 -1.511626 18 1 0 3.271506 -1.132383 -0.409310 19 8 0 -1.839006 -1.167054 -0.294869 20 8 0 -1.839005 1.167054 -0.294871 21 6 0 -2.421315 0.000001 0.356828 22 1 0 -3.501330 0.000001 0.162653 23 1 0 -2.111001 0.000001 1.409611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341488 0.000000 3 C 2.440202 2.841946 0.000000 4 C 1.462024 2.440202 1.341488 0.000000 5 H 1.087760 2.127534 3.390912 2.184003 0.000000 6 H 2.184003 3.390912 2.127534 1.087760 2.453207 7 C 3.223126 3.069254 3.639209 3.515043 3.728748 8 H 3.569770 3.005211 4.156387 4.121223 4.110530 9 C 3.515043 3.639209 3.069254 3.223126 4.147780 10 H 4.121222 4.156386 3.005211 3.569770 4.900307 11 H 3.443844 3.930325 1.088686 2.126720 4.302555 12 H 2.126720 1.088686 3.930325 3.443844 2.490108 13 C 2.918940 2.576116 1.500198 2.502793 4.004882 14 H 3.716058 3.322452 2.135796 3.236819 4.778148 15 H 3.681216 3.310222 2.126320 3.200033 4.741487 16 C 2.502793 1.500198 2.576116 2.918940 3.500459 17 H 3.236818 2.135796 3.322452 3.716058 4.152060 18 H 3.200033 2.126320 3.310222 3.681216 4.114094 19 O 3.141156 3.350233 4.225811 3.644089 3.217996 20 O 3.644088 4.225810 3.350234 3.141156 4.010180 21 C 3.412227 4.075731 4.075732 3.412228 3.406107 22 H 4.479185 5.111793 5.111794 4.479185 4.365292 23 H 2.922542 3.879397 3.879398 2.922542 2.690608 6 7 8 9 10 6 H 0.000000 7 C 4.147780 0.000000 8 H 4.900308 1.067155 0.000000 9 C 3.728748 1.345388 2.245369 0.000000 10 H 4.110530 2.245369 2.900920 1.067155 0.000000 11 H 2.490108 4.339188 4.953222 3.475164 3.158517 12 H 4.302555 3.475163 3.158517 4.339187 4.953221 13 C 3.500459 3.580004 3.723953 3.277222 3.064480 14 H 4.152060 3.389018 3.517105 2.901581 2.399699 15 H 4.114094 4.682533 4.756706 4.345013 4.007038 16 C 4.004882 3.277222 3.064479 3.580004 3.723953 17 H 4.778147 2.901580 2.399698 3.389017 3.517104 18 H 4.741487 4.345012 4.007038 4.682533 4.756705 19 O 4.010181 1.403964 2.064255 2.260840 3.321476 20 O 3.217996 2.260840 3.321476 1.403964 2.064255 21 C 3.406107 2.289076 3.259196 2.289076 3.259196 22 H 4.365293 2.993898 3.899034 2.993898 3.899034 23 H 2.690609 2.995176 3.896414 2.995176 3.896414 11 12 13 14 15 11 H 0.000000 12 H 5.018468 0.000000 13 C 2.192906 3.543091 0.000000 14 H 2.501107 4.206316 1.109230 0.000000 15 H 2.514957 4.206025 1.111453 1.765848 0.000000 16 C 3.543091 2.192906 1.543231 2.178890 2.174944 17 H 4.206316 2.501107 2.178890 2.279094 2.877469 18 H 4.206025 2.514957 2.174944 2.877469 2.264763 19 O 4.955050 3.583137 4.509320 4.552058 5.605162 20 O 3.583138 4.955049 4.090464 3.924485 5.111912 21 C 4.559545 4.559543 4.791905 4.836765 5.854697 22 H 5.502004 5.502002 5.819321 5.761049 6.890628 23 H 4.392492 4.392490 4.809245 5.084893 5.793286 16 17 18 19 20 16 C 0.000000 17 H 1.109230 0.000000 18 H 1.111453 1.765848 0.000000 19 O 4.090464 3.924484 5.111911 0.000000 20 O 4.509319 4.552057 5.605161 2.334107 0.000000 21 C 4.791905 4.836764 5.854697 1.458015 1.458015 22 H 5.819320 5.761048 6.890628 2.081986 2.081986 23 H 4.809244 5.084892 5.793285 2.083566 2.083566 21 22 23 21 C 0.000000 22 H 1.097332 0.000000 23 H 1.097564 1.867597 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): 1.7903305 0.8989612 0.8562231 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 369.4793985534 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.535677243060E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=7.77D-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 0.001039042 0.000000481 0.000521867 2 6 0.001246220 -0.000005642 0.000681238 3 6 0.001246218 0.000005642 0.000681237 4 6 0.001039041 -0.000000481 0.000521866 5 1 0.000091043 0.000000770 0.000046946 6 1 0.000091043 -0.000000770 0.000046946 7 6 -0.001635420 0.000000667 -0.001001173 8 1 -0.000162146 0.000001425 -0.000105958 9 6 -0.001635418 -0.000000667 -0.001001172 10 1 -0.000162146 -0.000001425 -0.000105958 11 1 0.000129897 -0.000001648 0.000075840 12 1 0.000129898 0.000001648 0.000075841 13 6 0.000929219 0.000000685 0.000446819 14 1 0.000040178 -0.000003955 0.000051796 15 1 0.000076508 0.000001707 0.000000038 16 6 0.000929219 -0.000000684 0.000446819 17 1 0.000040178 0.000003955 0.000051796 18 1 0.000076508 -0.000001707 0.000000038 19 8 -0.001582034 0.000013822 -0.000807099 20 8 -0.001582033 -0.000013822 -0.000807099 21 6 -0.000393172 0.000000000 0.000107716 22 1 -0.000022373 0.000000000 0.000124380 23 1 0.000070529 0.000000000 -0.000052725 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635420 RMS 0.000575826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004983188 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.21946 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726481 -0.731006 1.481274 2 6 0 1.404056 -1.420994 0.551615 3 6 0 1.404058 1.420994 0.551613 4 6 0 0.726481 0.731009 1.481273 5 1 0 0.141267 -1.226528 2.252770 6 1 0 0.141268 1.226532 2.252768 7 6 0 -0.975155 -0.672693 -1.281447 8 1 0 -0.483920 -1.450390 -1.822456 9 6 0 -0.975155 0.672691 -1.281448 10 1 0 -0.483919 1.450387 -1.822458 11 1 0 1.394551 2.509328 0.525152 12 1 0 1.394549 -2.509328 0.525156 13 6 0 2.233686 0.771603 -0.516289 14 1 0 1.895990 1.139244 -1.506916 15 1 0 3.279326 1.132620 -0.409035 16 6 0 2.233685 -0.771605 -0.516288 17 1 0 1.895989 -1.139247 -1.506914 18 1 0 3.279324 -1.132623 -0.409033 19 8 0 -1.848705 -1.167042 -0.299857 20 8 0 -1.848704 1.167042 -0.299858 21 6 0 -2.424641 0.000001 0.357585 22 1 0 -3.506457 0.000001 0.174090 23 1 0 -2.103733 0.000001 1.407276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341439 0.000000 3 C 2.440182 2.841988 0.000000 4 C 1.462015 2.440182 1.341439 0.000000 5 H 1.087760 2.127529 3.390863 2.183949 0.000000 6 H 2.183949 3.390863 2.127529 1.087760 2.453060 7 C 3.245242 3.095273 3.661187 3.535331 3.747509 8 H 3.591270 3.033403 4.176783 4.139831 4.128976 9 C 3.535331 3.661186 3.095274 3.245242 4.164628 10 H 4.139830 4.176782 3.033403 3.591269 4.915711 11 H 3.443872 3.930423 1.088697 2.126712 4.302558 12 H 2.126712 1.088697 3.930423 3.443872 2.490168 13 C 2.918863 2.576080 1.500136 2.502713 4.004801 14 H 3.714144 3.321802 2.135163 3.234761 4.776104 15 H 3.682850 3.310653 2.126648 3.201807 4.743226 16 C 2.502713 1.500136 2.576080 2.918863 3.500407 17 H 3.234761 2.135163 3.321801 3.714144 4.149926 18 H 3.201807 2.126648 3.310653 3.682851 4.115995 19 O 3.161350 3.371936 4.243041 3.661503 3.237195 20 O 3.661502 4.243040 3.371936 3.161350 4.025553 21 C 3.424415 4.088496 4.088496 3.424415 3.417599 22 H 4.490085 5.125904 5.125905 4.490085 4.373920 23 H 2.924031 3.880202 3.880203 2.924032 2.694302 6 7 8 9 10 6 H 0.000000 7 C 4.164629 0.000000 8 H 4.915712 1.067153 0.000000 9 C 3.747509 1.345384 2.245323 0.000000 10 H 4.128975 2.245323 2.900778 1.067153 0.000000 11 H 2.490168 4.359423 4.971850 3.500364 3.187676 12 H 4.302558 3.500363 3.187676 4.359422 4.971849 13 C 3.500407 3.601127 3.745492 3.300289 3.090664 14 H 4.149926 3.402562 3.531253 2.917530 2.420815 15 H 4.115995 4.703282 4.778255 4.367292 4.032462 16 C 4.004801 3.300289 3.090663 3.601127 3.745491 17 H 4.776103 2.917529 2.420814 3.402561 3.531251 18 H 4.743226 4.367291 4.032462 4.703281 4.778254 19 O 4.025554 1.403919 2.064275 2.260803 3.321429 20 O 3.237195 2.260803 3.321429 1.403919 2.064275 21 C 3.417600 2.289094 3.259235 2.289094 3.259235 22 H 4.373920 2.996430 3.901994 2.996430 3.901994 23 H 2.694303 2.992564 3.893405 2.992564 3.893405 11 12 13 14 15 11 H 0.000000 12 H 5.018656 0.000000 13 C 2.192815 3.543059 0.000000 14 H 2.501574 4.206285 1.109296 0.000000 15 H 2.514042 4.205815 1.111395 1.766070 0.000000 16 C 3.543059 2.192815 1.543208 2.178698 2.175072 17 H 4.206285 2.501574 2.178698 2.278491 2.877558 18 H 4.205815 2.514042 2.175072 2.877557 2.265242 19 O 4.971423 3.605700 4.524500 4.560558 5.621126 20 O 3.605701 4.971421 4.107204 3.934526 5.129307 21 C 4.572858 4.572857 4.801983 4.841704 5.865643 22 H 5.517232 5.517230 5.832772 5.771489 6.904325 23 H 4.394640 4.394638 4.807149 5.078206 5.793024 16 17 18 19 20 16 C 0.000000 17 H 1.109296 0.000000 18 H 1.111395 1.766070 0.000000 19 O 4.107203 3.934525 5.129307 0.000000 20 O 4.524499 4.560556 5.621125 2.334084 0.000000 21 C 4.801982 4.841703 5.865642 1.458054 1.458054 22 H 5.832772 5.771488 6.904324 2.082008 2.082008 23 H 4.807148 5.078205 5.793024 2.083586 2.083586 21 22 23 21 C 0.000000 22 H 1.097267 0.000000 23 H 1.097648 1.867720 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): 1.7866282 0.8909548 0.8497924 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 368.9477936531 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.chk" B after Tr= 0.000429 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539084848949E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-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=7.62D-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=2.36D-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 0.000966775 0.000000887 0.000489786 2 6 0.001098816 -0.000003919 0.000590614 3 6 0.001098815 0.000003919 0.000590614 4 6 0.000966775 -0.000000887 0.000489786 5 1 0.000085705 0.000000710 0.000044692 6 1 0.000085705 -0.000000710 0.000044692 7 6 -0.001464804 0.000000550 -0.000884528 8 1 -0.000145117 0.000001377 -0.000093411 9 6 -0.001464806 -0.000000550 -0.000884530 10 1 -0.000145117 -0.000001377 -0.000093411 11 1 0.000110682 -0.000001081 0.000063174 12 1 0.000110682 0.000001081 0.000063174 13 6 0.000842909 0.000000465 0.000402329 14 1 0.000040699 -0.000003077 0.000045112 15 1 0.000069523 0.000001391 0.000004049 16 6 0.000842909 -0.000000464 0.000402329 17 1 0.000040699 0.000003077 0.000045112 18 1 0.000069523 -0.000001391 0.000004049 19 8 -0.001434402 0.000013469 -0.000723966 20 8 -0.001434400 -0.000013469 -0.000723965 21 6 -0.000379463 0.000000000 0.000069330 22 1 -0.000019158 0.000000000 0.000106266 23 1 0.000057049 0.000000000 -0.000051294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464806 RMS 0.000518082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005236587 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.47734 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735405 -0.731001 1.485789 2 6 0 1.413958 -1.421006 0.556916 3 6 0 1.413959 1.421007 0.556914 4 6 0 0.735405 0.731004 1.485788 5 1 0 0.150748 -1.226452 2.257751 6 1 0 0.150749 1.226456 2.257749 7 6 0 -0.988423 -0.672692 -1.289470 8 1 0 -0.499366 -1.450320 -1.832550 9 6 0 -0.988423 0.672690 -1.289471 10 1 0 -0.499365 1.450317 -1.832552 11 1 0 1.406272 2.509397 0.531770 12 1 0 1.406270 -2.509396 0.531774 13 6 0 2.241364 0.771593 -0.512620 14 1 0 1.900426 1.138976 -1.502298 15 1 0 3.287179 1.132833 -0.408390 16 6 0 2.241363 -0.771595 -0.512619 17 1 0 1.900424 -1.138979 -1.502296 18 1 0 3.287178 -1.132836 -0.408389 19 8 0 -1.858473 -1.167028 -0.304828 20 8 0 -1.858473 1.167028 -0.304830 21 6 0 -2.428220 0.000001 0.358088 22 1 0 -3.511669 0.000001 0.184894 23 1 0 -2.097126 0.000001 1.404695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341397 0.000000 3 C 2.440160 2.842013 0.000000 4 C 1.462004 2.440160 1.341397 0.000000 5 H 1.087760 2.127531 3.390809 2.183892 0.000000 6 H 2.183892 3.390809 2.127531 1.087760 2.452908 7 C 3.267575 3.120985 3.682954 3.555841 3.766582 8 H 3.612956 3.061244 4.197007 4.158629 4.147690 9 C 3.555840 3.682953 3.120986 3.267575 4.181774 10 H 4.158629 4.197006 3.061244 3.612956 4.931361 11 H 3.443892 3.930491 1.088708 2.126710 4.302548 12 H 2.126710 1.088708 3.930491 3.443892 2.490237 13 C 2.918790 2.576043 1.500080 2.502637 4.004724 14 H 3.712513 3.321223 2.134606 3.233012 4.774368 15 H 3.684202 3.311023 2.126925 3.203268 4.744653 16 C 2.502637 1.500080 2.576043 2.918790 3.500359 17 H 3.233012 2.134606 3.321223 3.712512 4.148129 18 H 3.203268 2.126925 3.311023 3.684202 4.117555 19 O 3.181923 3.393510 4.260203 3.679271 3.256887 20 O 3.679270 4.260202 3.393511 3.181923 4.041353 21 C 3.437237 4.101356 4.101357 3.437237 3.429866 22 H 4.501592 5.139986 5.139987 4.501592 4.383403 23 H 2.926461 3.881456 3.881457 2.926461 2.699042 6 7 8 9 10 6 H 0.000000 7 C 4.181775 0.000000 8 H 4.931362 1.067154 0.000000 9 C 3.766582 1.345382 2.245280 0.000000 10 H 4.147689 2.245280 2.900637 1.067154 0.000000 11 H 2.490237 4.379175 4.990072 3.524908 3.216072 12 H 4.302548 3.524907 3.216072 4.379174 4.990071 13 C 3.500359 3.622289 3.767056 3.323372 3.116807 14 H 4.148129 3.416560 3.545775 2.933967 2.442334 15 H 4.117555 4.724087 4.799879 4.389625 4.057949 16 C 4.004724 3.323372 3.116807 3.622289 3.767056 17 H 4.774368 2.933966 2.442333 3.416559 3.545774 18 H 4.744654 4.389624 4.057948 4.724086 4.799878 19 O 4.041354 1.403878 2.064306 2.260768 3.321387 20 O 3.256887 2.260768 3.321387 1.403878 2.064306 21 C 3.429867 2.289100 3.259265 2.289100 3.259265 22 H 4.383403 2.998840 3.904803 2.998840 3.904803 23 H 2.699043 2.990028 3.890505 2.990028 3.890505 11 12 13 14 15 11 H 0.000000 12 H 5.018793 0.000000 13 C 2.192736 3.543025 0.000000 14 H 2.501934 4.206217 1.109357 0.000000 15 H 2.513292 4.205659 1.111345 1.766283 0.000000 16 C 3.543025 2.192736 1.543187 2.178528 2.175187 17 H 4.206216 2.501934 2.178528 2.277955 2.877647 18 H 4.205659 2.513292 2.175187 2.877647 2.265670 19 O 4.987440 3.627727 4.539834 4.569563 5.637182 20 O 3.627728 4.987439 4.124101 3.945128 5.146807 21 C 4.585910 4.585908 4.812329 4.847213 5.876784 22 H 5.532046 5.532045 5.846304 5.782271 6.918066 23 H 4.396915 4.396914 4.805616 5.072307 5.793214 16 17 18 19 20 16 C 0.000000 17 H 1.109357 0.000000 18 H 1.111345 1.766283 0.000000 19 O 4.124100 3.945127 5.146807 0.000000 20 O 4.539833 4.569562 5.637182 2.334055 0.000000 21 C 4.812328 4.847212 5.876784 1.458089 1.458089 22 H 5.846304 5.782270 6.918065 2.082028 2.082028 23 H 4.805616 5.072306 5.793214 2.083599 2.083599 21 22 23 21 C 0.000000 22 H 1.097204 0.000000 23 H 1.097730 1.867845 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): 1.7830234 0.8829887 0.8433498 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 368.4170101146 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.542142820689E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.45D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.48D-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 0.000892085 0.000001036 0.000454742 2 6 0.000971867 -0.000002803 0.000514906 3 6 0.000971865 0.000002803 0.000514905 4 6 0.000892084 -0.000001036 0.000454741 5 1 0.000079774 0.000000650 0.000041903 6 1 0.000079774 -0.000000650 0.000041903 7 6 -0.001310738 0.000000436 -0.000781650 8 1 -0.000129816 0.000001325 -0.000082335 9 6 -0.001310735 -0.000000437 -0.000781647 10 1 -0.000129815 -0.000001325 -0.000082334 11 1 0.000095163 -0.000000719 0.000053221 12 1 0.000095163 0.000000719 0.000053221 13 6 0.000760829 0.000000363 0.000360143 14 1 0.000039626 -0.000002421 0.000039429 15 1 0.000062812 0.000001124 0.000006195 16 6 0.000760830 -0.000000363 0.000360144 17 1 0.000039626 0.000002421 0.000039429 18 1 0.000062812 -0.000001124 0.000006194 19 8 -0.001292682 0.000012815 -0.000644937 20 8 -0.001292682 -0.000012815 -0.000644938 21 6 -0.000365638 0.000000000 0.000036187 22 1 -0.000016909 0.000000000 0.000089468 23 1 0.000044707 0.000000000 -0.000048889 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310738 RMS 0.000465056 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005422320 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.73522 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744566 -0.730995 1.490443 2 6 0 1.423746 -1.421012 0.562090 3 6 0 1.423747 1.421013 0.562087 4 6 0 0.744567 0.730998 1.490442 5 1 0 0.160551 -1.226374 2.262936 6 1 0 0.160552 1.226378 2.262934 7 6 0 -1.001667 -0.672692 -1.297388 8 1 0 -0.514774 -1.450251 -1.842513 9 6 0 -1.001667 0.672690 -1.297389 10 1 0 -0.514773 1.450248 -1.842516 11 1 0 1.417571 2.509447 0.538032 12 1 0 1.417569 -2.509447 0.538037 13 6 0 2.249086 0.771583 -0.508962 14 1 0 1.905181 1.138736 -1.497761 15 1 0 3.295056 1.133026 -0.407491 16 6 0 2.249086 -0.771585 -0.508961 17 1 0 1.905179 -1.138739 -1.497760 18 1 0 3.295055 -1.133029 -0.407490 19 8 0 -1.868275 -1.167012 -0.309761 20 8 0 -1.868275 1.167012 -0.309762 21 6 0 -2.432069 0.000001 0.358327 22 1 0 -3.516985 0.000001 0.194980 23 1 0 -2.091268 0.000001 1.401896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341361 0.000000 3 C 2.440137 2.842025 0.000000 4 C 1.461992 2.440137 1.341361 0.000000 5 H 1.087759 2.127539 3.390753 2.183832 0.000000 6 H 2.183832 3.390753 2.127539 1.087759 2.452752 7 C 3.290096 3.146469 3.704576 3.576545 3.785924 8 H 3.634813 3.088823 4.217123 4.177604 4.166641 9 C 3.576544 3.704575 3.146470 3.290096 4.199180 10 H 4.177603 4.217122 3.088823 3.634812 4.947231 11 H 3.443906 3.930538 1.088718 2.126711 4.302528 12 H 2.126711 1.088718 3.930538 3.443906 2.490311 13 C 2.918723 2.576007 1.500030 2.502567 4.004651 14 H 3.711103 3.320704 2.134112 3.231506 4.772873 15 H 3.685339 3.311344 2.127162 3.204493 4.745847 16 C 2.502567 1.500030 2.576007 2.918723 3.500317 17 H 3.231506 2.134112 3.320704 3.711103 4.146593 18 H 3.204493 2.127162 3.311344 3.685340 4.118859 19 O 3.202777 3.414973 4.277312 3.697311 3.276954 20 O 3.697310 4.277311 3.414974 3.202777 4.057487 21 C 3.450659 4.114377 4.114378 3.450660 3.442849 22 H 4.513689 5.154111 5.154112 4.513690 4.393712 23 H 2.929872 3.883281 3.883282 2.929872 2.704824 6 7 8 9 10 6 H 0.000000 7 C 4.199180 0.000000 8 H 4.947232 1.067157 0.000000 9 C 3.785924 1.345383 2.245241 0.000000 10 H 4.166641 2.245241 2.900500 1.067157 0.000000 11 H 2.490311 4.398579 5.008010 3.548966 3.243897 12 H 4.302528 3.548965 3.243896 4.398578 5.008009 13 C 3.500317 3.643480 3.788645 3.346460 3.142908 14 H 4.146593 3.430916 3.560603 2.950781 2.464157 15 H 4.118859 4.744931 4.821557 4.411990 4.083470 16 C 4.004651 3.346460 3.142908 3.643480 3.788645 17 H 4.772873 2.950780 2.464157 3.430915 3.560601 18 H 4.745848 4.411989 4.083469 4.744930 4.821557 19 O 4.057488 1.403841 2.064345 2.260735 3.321348 20 O 3.276954 2.260735 3.321348 1.403841 2.064345 21 C 3.442849 2.289095 3.259287 2.289095 3.259287 22 H 4.393713 3.001083 3.907413 3.001083 3.907413 23 H 2.704825 2.987621 3.887770 2.987621 3.887770 11 12 13 14 15 11 H 0.000000 12 H 5.018894 0.000000 13 C 2.192666 3.542991 0.000000 14 H 2.502213 4.206124 1.109413 0.000000 15 H 2.512668 4.205543 1.111301 1.766487 0.000000 16 C 3.542991 2.192666 1.543169 2.178377 2.175292 17 H 4.206123 2.502213 2.178377 2.277475 2.877735 18 H 4.205543 2.512668 2.175292 2.877735 2.266055 19 O 5.003188 3.649337 4.555272 4.578951 5.653292 20 O 3.649338 5.003187 4.141100 3.956148 5.164367 21 C 4.598842 4.598840 4.822939 4.853196 5.888139 22 H 5.546607 5.546606 5.859902 5.793269 6.931855 23 H 4.399492 4.399490 4.804726 5.067181 5.793972 16 17 18 19 20 16 C 0.000000 17 H 1.109413 0.000000 18 H 1.111301 1.766487 0.000000 19 O 4.141099 3.956147 5.164367 0.000000 20 O 4.555271 4.578949 5.653292 2.334023 0.000000 21 C 4.822939 4.853195 5.888139 1.458123 1.458123 22 H 5.859901 5.793268 6.931855 2.082048 2.082048 23 H 4.804725 5.067180 5.793971 2.083606 2.083606 21 22 23 21 C 0.000000 22 H 1.097144 0.000000 23 H 1.097807 1.867971 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): 1.7795123 0.8750696 0.8369022 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 367.8873724059 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.544881658632E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.58D-06 Max=1.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.40D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.35D-08 Max=6.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000816965 0.000001027 0.000418175 2 6 0.000861442 -0.000002065 0.000450925 3 6 0.000861441 0.000002065 0.000450925 4 6 0.000816964 -0.000001027 0.000418175 5 1 0.000073527 0.000000588 0.000038788 6 1 0.000073527 -0.000000588 0.000038788 7 6 -0.001171219 0.000000327 -0.000690466 8 1 -0.000116036 0.000001275 -0.000072519 9 6 -0.001171225 -0.000000327 -0.000690472 10 1 -0.000116036 -0.000001275 -0.000072520 11 1 0.000082483 -0.000000499 0.000045329 12 1 0.000082483 0.000000499 0.000045329 13 6 0.000683554 0.000000337 0.000320695 14 1 0.000037518 -0.000001934 0.000034572 15 1 0.000056435 0.000000900 0.000007072 16 6 0.000683554 -0.000000337 0.000320695 17 1 0.000037518 0.000001934 0.000034572 18 1 0.000056435 -0.000000900 0.000007072 19 8 -0.001158446 0.000011925 -0.000571136 20 8 -0.001158443 -0.000011925 -0.000571133 21 6 -0.000350847 0.000000000 0.000008615 22 1 -0.000015368 0.000000000 0.000074293 23 1 0.000033773 0.000000000 -0.000045772 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171225 RMS 0.000416370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005537946 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.99310 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753923 -0.730989 1.495210 2 6 0 1.433460 -1.421014 0.567169 3 6 0 1.433462 1.421015 0.567167 4 6 0 0.753924 0.730991 1.495208 5 1 0 0.170618 -1.226294 2.268283 6 1 0 0.170619 1.226299 2.268281 7 6 0 -1.014896 -0.672693 -1.305216 8 1 0 -0.530159 -1.450185 -1.852366 9 6 0 -1.014896 0.672691 -1.305217 10 1 0 -0.530158 1.450181 -1.852368 11 1 0 1.428567 2.509486 0.544033 12 1 0 1.428565 -2.509485 0.544037 13 6 0 2.256836 0.771575 -0.505325 14 1 0 1.910162 1.138519 -1.493293 15 1 0 3.302947 1.133201 -0.406426 16 6 0 2.256835 -0.771577 -0.505324 17 1 0 1.910160 -1.138523 -1.493292 18 1 0 3.302946 -1.133204 -0.406425 19 8 0 -1.878082 -1.166995 -0.314636 20 8 0 -1.878082 1.166995 -0.314638 21 6 0 -2.436194 0.000001 0.358302 22 1 0 -3.522418 0.000001 0.204294 23 1 0 -2.086212 0.000001 1.398904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341329 0.000000 3 C 2.440114 2.842029 0.000000 4 C 1.461980 2.440114 1.341329 0.000000 5 H 1.087757 2.127551 3.390695 2.183771 0.000000 6 H 2.183771 3.390695 2.127551 1.087757 2.452593 7 C 3.312779 3.171791 3.726109 3.597420 3.805498 8 H 3.656826 3.116216 4.237184 4.196743 4.185805 9 C 3.597420 3.726108 3.171792 3.312779 4.216811 10 H 4.196742 4.237183 3.116216 3.656825 4.963303 11 H 3.443916 3.930571 1.088728 2.126716 4.302502 12 H 2.126716 1.088728 3.930571 3.443916 2.490389 13 C 2.918661 2.575973 1.499985 2.502504 4.004584 14 H 3.709865 3.320235 2.133669 3.230187 4.771563 15 H 3.686318 3.311629 2.127368 3.205543 4.746870 16 C 2.502504 1.499985 2.575973 2.918661 3.500281 17 H 3.230187 2.133669 3.320235 3.709865 4.145257 18 H 3.205543 2.127368 3.311629 3.686319 4.119977 19 O 3.223833 3.436338 4.294379 3.715555 3.297296 20 O 3.715554 4.294378 3.436339 3.223833 4.073878 21 C 3.464643 4.127606 4.127607 3.464644 3.456486 22 H 4.526357 5.168336 5.168336 4.526357 4.404812 23 H 2.934278 3.885764 3.885765 2.934279 2.711623 6 7 8 9 10 6 H 0.000000 7 C 4.216812 0.000000 8 H 4.963304 1.067162 0.000000 9 C 3.805498 1.345384 2.245204 0.000000 10 H 4.185805 2.245204 2.900366 1.067162 0.000000 11 H 2.490389 4.417748 5.025766 3.572681 3.271310 12 H 4.302502 3.572680 3.271309 4.417747 5.025765 13 C 3.500281 3.664692 3.810260 3.369545 3.168970 14 H 4.145257 3.445552 3.575680 2.967883 2.486208 15 H 4.119976 4.765800 4.843276 4.434373 4.109005 16 C 4.004584 3.369545 3.168970 3.664692 3.810259 17 H 4.771563 2.967882 2.486207 3.445551 3.575679 18 H 4.746870 4.434372 4.109004 4.765799 4.843276 19 O 4.073879 1.403807 2.064390 2.260705 3.321314 20 O 3.297296 2.260705 3.321314 1.403807 2.064390 21 C 3.456487 2.289082 3.259303 2.289082 3.259303 22 H 4.404813 3.003132 3.909795 3.003132 3.909795 23 H 2.711624 2.985381 3.885241 2.985381 3.885241 11 12 13 14 15 11 H 0.000000 12 H 5.018970 0.000000 13 C 2.192604 3.542958 0.000000 14 H 2.502435 4.206018 1.109465 0.000000 15 H 2.512136 4.205455 1.111261 1.766680 0.000000 16 C 3.542958 2.192604 1.543152 2.178241 2.175388 17 H 4.206018 2.502435 2.178241 2.277042 2.877822 18 H 4.205455 2.512136 2.175388 2.877822 2.266405 19 O 5.018740 3.670629 4.570773 4.588619 5.669426 20 O 3.670630 5.018739 4.158156 3.967471 5.181952 21 C 4.611767 4.611765 4.833809 4.859572 5.899720 22 H 5.561043 5.561041 5.873556 5.804391 6.945699 23 H 4.402498 4.402497 4.804527 5.062809 5.795377 16 17 18 19 20 16 C 0.000000 17 H 1.109465 0.000000 18 H 1.111261 1.766680 0.000000 19 O 4.158156 3.967470 5.181951 0.000000 20 O 4.570772 4.588618 5.669425 2.333990 0.000000 21 C 4.833808 4.859571 5.899719 1.458154 1.458154 22 H 5.873556 5.804390 6.945698 2.082068 2.082068 23 H 4.804526 5.062808 5.795376 2.083607 2.083607 21 22 23 21 C 0.000000 22 H 1.097088 0.000000 23 H 1.097880 1.868096 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): 1.7760913 0.8672032 0.8304560 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 367.3591618345 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.547328927661E-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=4.01D-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=7.22D-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 0.000743040 0.000000939 0.000381307 2 6 0.000764281 -0.000001569 0.000396055 3 6 0.000764280 0.000001569 0.000396054 4 6 0.000743039 -0.000000939 0.000381307 5 1 0.000067190 0.000000525 0.000035517 6 1 0.000067190 -0.000000525 0.000035516 7 6 -0.001044593 0.000000225 -0.000609311 8 1 -0.000103591 0.000001230 -0.000063786 9 6 -0.001044585 -0.000000225 -0.000609304 10 1 -0.000103590 -0.000001230 -0.000063785 11 1 0.000071940 -0.000000373 0.000038959 12 1 0.000071941 0.000000373 0.000038960 13 6 0.000611474 0.000000358 0.000284265 14 1 0.000034827 -0.000001570 0.000030388 15 1 0.000050441 0.000000712 0.000007158 16 6 0.000611474 -0.000000358 0.000284265 17 1 0.000034826 0.000001571 0.000030388 18 1 0.000050441 -0.000000712 0.000007157 19 8 -0.001032808 0.000010884 -0.000503234 20 8 -0.001032812 -0.000010884 -0.000503237 21 6 -0.000334517 0.000000000 -0.000013347 22 1 -0.000014280 0.000000001 0.000060918 23 1 0.000024392 -0.000000001 -0.000042211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044593 RMS 0.000371712 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005593850 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 8.25099 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763444 -0.730982 1.500067 2 6 0 1.443131 -1.421013 0.572180 3 6 0 1.443132 1.421014 0.572178 4 6 0 0.763444 0.730985 1.500066 5 1 0 0.180899 -1.226214 2.273759 6 1 0 0.180900 1.226218 2.273757 7 6 0 -1.028117 -0.672695 -1.312966 8 1 0 -0.545535 -1.450120 -1.862124 9 6 0 -1.028117 0.672693 -1.312967 10 1 0 -0.545534 1.450117 -1.862126 11 1 0 1.439352 2.509515 0.549841 12 1 0 1.439350 -2.509515 0.549846 13 6 0 2.264601 0.771568 -0.501714 14 1 0 1.915301 1.138322 -1.488883 15 1 0 3.310844 1.133362 -0.405262 16 6 0 2.264601 -0.771570 -0.501713 17 1 0 1.915299 -1.138325 -1.488881 18 1 0 3.310843 -1.133365 -0.405260 19 8 0 -1.887874 -1.166978 -0.319445 20 8 0 -1.887873 1.166978 -0.319447 21 6 0 -2.440596 0.000001 0.358019 22 1 0 -3.527981 0.000001 0.212819 23 1 0 -2.081979 0.000001 1.395749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341302 0.000000 3 C 2.440091 2.842028 0.000000 4 C 1.461968 2.440091 1.341302 0.000000 5 H 1.087755 2.127568 3.390638 2.183710 0.000000 6 H 2.183710 3.390638 2.127568 1.087755 2.452432 7 C 3.335603 3.197002 3.747593 3.618447 3.825272 8 H 3.678983 3.143481 4.257233 4.216037 4.205160 9 C 3.618447 3.747593 3.197003 3.335603 4.234640 10 H 4.216036 4.257232 3.143481 3.678982 4.979558 11 H 3.443923 3.930594 1.088737 2.126722 4.302472 12 H 2.126722 1.088737 3.930594 3.443923 2.490469 13 C 2.918606 2.575942 1.499945 2.502447 4.004522 14 H 3.708760 3.319808 2.133267 3.229011 4.770394 15 H 3.687182 3.311885 2.127553 3.206467 4.747769 16 C 2.502447 1.499945 2.575942 2.918606 3.500251 17 H 3.229011 2.133267 3.319808 3.708759 4.144071 18 H 3.206467 2.127553 3.311885 3.687182 4.120960 19 O 3.245027 3.457617 4.311414 3.733948 3.317836 20 O 3.733947 4.311413 3.457618 3.245027 4.090465 21 C 3.479150 4.141072 4.141073 3.479150 3.470721 22 H 4.539567 5.182700 5.182700 4.539568 4.416658 23 H 2.939668 3.888952 3.888953 2.939669 2.719398 6 7 8 9 10 6 H 0.000000 7 C 4.234640 0.000000 8 H 4.979559 1.067169 0.000000 9 C 3.825272 1.345388 2.245171 0.000000 10 H 4.205159 2.245171 2.900237 1.067169 0.000000 11 H 2.490469 4.436769 5.043418 3.596161 3.298436 12 H 4.302472 3.596161 3.298436 4.436768 5.043417 13 C 3.500251 3.685922 3.831903 3.392625 3.194998 14 H 4.144072 3.460410 3.590968 2.985207 2.508432 15 H 4.120960 4.786685 4.865027 4.456762 4.134542 16 C 4.004522 3.392624 3.194998 3.685921 3.831902 17 H 4.770393 2.985206 2.508431 3.460408 3.590967 18 H 4.747769 4.456761 4.134542 4.786684 4.865026 19 O 4.090466 1.403774 2.064437 2.260676 3.321284 20 O 3.317836 2.260676 3.321284 1.403774 2.064437 21 C 3.470721 2.289063 3.259316 2.289063 3.259316 22 H 4.416659 3.004973 3.911934 3.004973 3.911934 23 H 2.719399 2.983334 3.882943 2.983334 3.882943 11 12 13 14 15 11 H 0.000000 12 H 5.019030 0.000000 13 C 2.192547 3.542925 0.000000 14 H 2.502617 4.205907 1.109515 0.000000 15 H 2.511673 4.205386 1.111226 1.766862 0.000000 16 C 3.542925 2.192547 1.543138 2.178120 2.175476 17 H 4.205907 2.502617 2.178120 2.276648 2.877906 18 H 4.205386 2.511673 2.175476 2.877905 2.266727 19 O 5.034152 3.691678 4.586309 4.598492 5.685560 20 O 3.691679 5.034151 4.175238 3.979011 5.199534 21 C 4.624766 4.624765 4.844929 4.866278 5.911529 22 H 5.575450 5.575449 5.887265 5.815572 6.959602 23 H 4.406018 4.406016 4.805043 5.059162 5.797473 16 17 18 19 20 16 C 0.000000 17 H 1.109515 0.000000 18 H 1.111226 1.766862 0.000000 19 O 4.175238 3.979010 5.199534 0.000000 20 O 4.586308 4.598490 5.685560 2.333956 0.000000 21 C 4.844929 4.866276 5.911528 1.458183 1.458183 22 H 5.887264 5.815571 6.959602 2.082090 2.082090 23 H 4.805043 5.059161 5.797472 2.083604 2.083604 21 22 23 21 C 0.000000 22 H 1.097036 0.000000 23 H 1.097948 1.868219 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): 1.7727576 0.8593943 0.8240168 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 366.8326405301 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.549509797771E-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=1.98D-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=7.10D-08 Max=6.65D-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 0.000671537 0.000000817 0.000345080 2 6 0.000677813 -0.000001223 0.000348266 3 6 0.000677813 0.000001223 0.000348266 4 6 0.000671535 -0.000000818 0.000345079 5 1 0.000060936 0.000000465 0.000032221 6 1 0.000060937 -0.000000465 0.000032222 7 6 -0.000929450 0.000000130 -0.000536792 8 1 -0.000092317 0.000001192 -0.000055983 9 6 -0.000929459 -0.000000131 -0.000536799 10 1 -0.000092318 -0.000001192 -0.000055984 11 1 0.000062986 -0.000000301 0.000033698 12 1 0.000062985 0.000000301 0.000033697 13 6 0.000544791 0.000000403 0.000250983 14 1 0.000031884 -0.000001295 0.000026749 15 1 0.000044864 0.000000555 0.000006805 16 6 0.000544790 -0.000000403 0.000250982 17 1 0.000031885 0.000001295 0.000026750 18 1 0.000044864 -0.000000554 0.000006807 19 8 -0.000916441 0.000009791 -0.000441538 20 8 -0.000916435 -0.000009790 -0.000441532 21 6 -0.000316378 0.000000000 -0.000029934 22 1 -0.000013423 -0.000000001 0.000049403 23 1 0.000016600 0.000000001 -0.000038446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929459 RMS 0.000330809 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005608093 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 8.50888 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773099 -0.730976 1.504997 2 6 0 1.452776 -1.421011 0.577140 3 6 0 1.452778 1.421012 0.577138 4 6 0 0.773100 0.730979 1.504996 5 1 0 0.191355 -1.226133 2.279335 6 1 0 0.191356 1.226138 2.279333 7 6 0 -1.041335 -0.672697 -1.320649 8 1 0 -0.560909 -1.450059 -1.871801 9 6 0 -1.041334 0.672695 -1.320650 10 1 0 -0.560908 1.450056 -1.871803 11 1 0 1.449989 2.509538 0.555508 12 1 0 1.449987 -2.509538 0.555513 13 6 0 2.272376 0.771562 -0.498131 14 1 0 1.920551 1.138142 -1.484521 15 1 0 3.318745 1.133510 -0.404039 16 6 0 2.272375 -0.771564 -0.498129 17 1 0 1.920550 -1.138145 -1.484519 18 1 0 3.318744 -1.133513 -0.404037 19 8 0 -1.897635 -1.166961 -0.324182 20 8 0 -1.897635 1.166961 -0.324184 21 6 0 -2.445267 0.000001 0.357491 22 1 0 -3.533679 0.000001 0.220569 23 1 0 -2.078559 0.000001 1.392455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341278 0.000000 3 C 2.440069 2.842023 0.000000 4 C 1.461955 2.440069 1.341278 0.000000 5 H 1.087753 2.127588 3.390581 2.183648 0.000000 6 H 2.183648 3.390581 2.127588 1.087753 2.452271 7 C 3.358548 3.222137 3.769059 3.639608 3.845218 8 H 3.701273 3.170660 4.277298 4.235476 4.224686 9 C 3.639607 3.769058 3.222138 3.358548 4.252642 10 H 4.235476 4.277297 3.170660 3.701272 4.995982 11 H 3.443929 3.930610 1.088745 2.126730 4.302439 12 H 2.126730 1.088745 3.930610 3.443929 2.490551 13 C 2.918556 2.575912 1.499909 2.502397 4.004466 14 H 3.707758 3.319416 2.132901 3.227946 4.769332 15 H 3.687959 3.312119 2.127721 3.207297 4.748577 16 C 2.502397 1.499909 2.575912 2.918556 3.500227 17 H 3.227946 2.132901 3.319416 3.707758 4.143001 18 H 3.207297 2.127721 3.312119 3.687959 4.121847 19 O 3.266313 3.478819 4.328423 3.752452 3.338515 20 O 3.752451 4.328422 3.478819 3.266313 4.107200 21 C 3.494135 4.154788 4.154788 3.494135 3.485494 22 H 4.553287 5.197225 5.197226 4.553287 4.429199 23 H 2.946005 3.892858 3.892859 2.946006 2.728089 6 7 8 9 10 6 H 0.000000 7 C 4.252643 0.000000 8 H 4.995983 1.067178 0.000000 9 C 3.845218 1.345392 2.245141 0.000000 10 H 4.224686 2.245141 2.900115 1.067178 0.000000 11 H 2.490551 4.455702 5.061023 3.619483 3.325365 12 H 4.302439 3.619482 3.325365 4.455701 5.061022 13 C 3.500227 3.707168 3.853579 3.415697 3.220998 14 H 4.143001 3.475451 3.606441 3.002709 2.530794 15 H 4.121847 4.807583 4.886805 4.479153 4.160077 16 C 4.004466 3.415697 3.220998 3.707168 3.853578 17 H 4.769332 3.002708 2.530793 3.475450 3.606440 18 H 4.748577 4.479153 4.160076 4.807582 4.886805 19 O 4.107201 1.403743 2.064487 2.260649 3.321257 20 O 3.338515 2.260649 3.321257 1.403743 2.064487 21 C 3.485494 2.289039 3.259328 2.289039 3.259328 22 H 4.429199 3.006602 3.913827 3.006602 3.913827 23 H 2.728090 2.981492 3.880889 2.981492 3.880889 11 12 13 14 15 11 H 0.000000 12 H 5.019076 0.000000 13 C 2.192496 3.542894 0.000000 14 H 2.502774 4.205798 1.109562 0.000000 15 H 2.511261 4.205329 1.111192 1.767034 0.000000 16 C 3.542894 2.192496 1.543125 2.178009 2.175557 17 H 4.205798 2.502774 2.178009 2.276287 2.877986 18 H 4.205329 2.511261 2.175557 2.877986 2.267024 19 O 5.049465 3.712540 4.601861 4.608518 5.701681 20 O 3.712541 5.049464 4.192325 3.990709 5.217098 21 C 4.637889 4.637887 4.856289 4.873268 5.923563 22 H 5.589894 5.589892 5.901026 5.826776 6.973570 23 H 4.410092 4.410090 4.806272 5.056208 5.800269 16 17 18 19 20 16 C 0.000000 17 H 1.109562 0.000000 18 H 1.111192 1.767034 0.000000 19 O 4.192324 3.990708 5.217097 0.000000 20 O 4.601860 4.608517 5.701681 2.333923 0.000000 21 C 4.856289 4.873267 5.923563 1.458211 1.458211 22 H 5.901025 5.826775 6.973570 2.082112 2.082112 23 H 4.806272 5.056207 5.800268 2.083598 2.083598 21 22 23 21 C 0.000000 22 H 1.096990 0.000000 23 H 1.098010 1.868339 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): 1.7695084 0.8516470 0.8175899 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 366.3080620578 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.551447392979E-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=3.94D-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=1.43D-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 0.000603300 0.000000680 0.000310158 2 6 0.000600128 -0.000000974 0.000306066 3 6 0.000600128 0.000000974 0.000306065 4 6 0.000603299 -0.000000680 0.000310157 5 1 0.000054888 0.000000402 0.000028995 6 1 0.000054887 -0.000000402 0.000028994 7 6 -0.000824682 0.000000051 -0.000471840 8 1 -0.000082087 0.000001160 -0.000048993 9 6 -0.000824672 -0.000000051 -0.000471832 10 1 -0.000082086 -0.000001160 -0.000048993 11 1 0.000055221 -0.000000261 0.000029239 12 1 0.000055222 0.000000261 0.000029239 13 6 0.000483525 0.000000455 0.000220846 14 1 0.000028922 -0.000001084 0.000023554 15 1 0.000039719 0.000000420 0.000006262 16 6 0.000483526 -0.000000454 0.000220848 17 1 0.000028920 0.000001085 0.000023554 18 1 0.000039719 -0.000000421 0.000006260 19 8 -0.000809582 0.000008723 -0.000385997 20 8 -0.000809586 -0.000008724 -0.000386001 21 6 -0.000296424 0.000000000 -0.000041604 22 1 -0.000012624 0.000000001 0.000039701 23 1 0.000010339 -0.000000001 -0.000034679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824682 RMS 0.000293407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005604867 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 8.76676 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782867 -0.730970 1.509984 2 6 0 1.462408 -1.421007 0.582060 3 6 0 1.462410 1.421008 0.582057 4 6 0 0.782868 0.730973 1.509983 5 1 0 0.201954 -1.226053 2.284990 6 1 0 0.201955 1.226057 2.284987 7 6 0 -1.054553 -0.672699 -1.328272 8 1 0 -0.576290 -1.450001 -1.881406 9 6 0 -1.054552 0.672697 -1.328273 10 1 0 -0.576289 1.449998 -1.881408 11 1 0 1.460519 2.509557 0.561066 12 1 0 1.460517 -2.509556 0.561070 13 6 0 2.280156 0.771556 -0.494574 14 1 0 1.925890 1.137976 -1.480201 15 1 0 3.326647 1.133648 -0.402779 16 6 0 2.280156 -0.771558 -0.494573 17 1 0 1.925888 -1.137979 -1.480199 18 1 0 3.326645 -1.133651 -0.402778 19 8 0 -1.907360 -1.166946 -0.328847 20 8 0 -1.907359 1.166946 -0.328848 21 6 0 -2.450190 0.000001 0.356737 22 1 0 -3.539510 0.000001 0.227581 23 1 0 -2.075913 0.000001 1.389049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341258 0.000000 3 C 2.440049 2.842015 0.000000 4 C 1.461943 2.440049 1.341258 0.000000 5 H 1.087750 2.127610 3.390525 2.183586 0.000000 6 H 2.183586 3.390525 2.127610 1.087750 2.452110 7 C 3.381598 3.247218 3.790524 3.660888 3.865317 8 H 3.723686 3.197780 4.297399 4.255053 4.244369 9 C 3.660887 3.790523 3.247219 3.381598 4.270800 10 H 4.255052 4.297398 3.197779 3.723686 5.012562 11 H 3.443933 3.930621 1.088753 2.126738 4.302404 12 H 2.126738 1.088753 3.930621 3.443933 2.490635 13 C 2.918512 2.575885 1.499878 2.502353 4.004415 14 H 3.706841 3.319056 2.132564 3.226972 4.768359 15 H 3.688669 3.312334 2.127876 3.208055 4.749315 16 C 2.502353 1.499878 2.575885 2.918512 3.500208 17 H 3.226972 2.132564 3.319055 3.706840 4.142023 18 H 3.208055 2.127876 3.312334 3.688669 4.122660 19 O 3.287658 3.499948 4.345411 3.771036 3.359292 20 O 3.771035 4.345410 3.499948 3.287658 4.124051 21 C 3.509553 4.168749 4.168749 3.509553 3.500748 22 H 4.567475 5.211920 5.211921 4.567475 4.442375 23 H 2.953230 3.897463 3.897464 2.953231 2.737626 6 7 8 9 10 6 H 0.000000 7 C 4.270800 0.000000 8 H 5.012563 1.067188 0.000000 9 C 3.865316 1.345397 2.245114 0.000000 10 H 4.244368 2.245114 2.899998 1.067188 0.000000 11 H 2.490635 4.474588 5.078617 3.642696 3.352153 12 H 4.302404 3.642696 3.352153 4.474587 5.078617 13 C 3.500208 3.728433 3.875294 3.438766 3.246979 14 H 4.142023 3.490654 3.622084 3.020365 2.553277 15 H 4.122660 4.828492 4.908614 4.501546 4.185609 16 C 4.004415 3.438765 3.246979 3.728432 3.875293 17 H 4.768359 3.020363 2.553276 3.490653 3.622083 18 H 4.749316 4.501545 4.185609 4.828491 4.908613 19 O 4.124052 1.403713 2.064536 2.260624 3.321233 20 O 3.359291 2.260624 3.321233 1.403713 2.064536 21 C 3.500749 2.289014 3.259339 2.289014 3.259339 22 H 4.442375 3.008026 3.915483 3.008026 3.915483 23 H 2.737627 2.979856 3.879079 2.979856 3.879079 11 12 13 14 15 11 H 0.000000 12 H 5.019113 0.000000 13 C 2.192448 3.542865 0.000000 14 H 2.502913 4.205693 1.109607 0.000000 15 H 2.510887 4.205281 1.111161 1.767194 0.000000 16 C 3.542865 2.192448 1.543114 2.177909 2.175633 17 H 4.205693 2.502913 2.177909 2.275955 2.878063 18 H 4.205281 2.510887 2.175633 2.878063 2.267299 19 O 5.064704 3.733249 4.617418 4.618667 5.717781 20 O 3.733249 5.064703 4.209404 4.002531 5.234634 21 C 4.651158 4.651157 4.867875 4.880513 5.935812 22 H 5.604407 5.604406 5.914840 5.837988 6.987605 23 H 4.414723 4.414721 4.808189 5.053911 5.803745 16 17 18 19 20 16 C 0.000000 17 H 1.109607 0.000000 18 H 1.111161 1.767194 0.000000 19 O 4.209404 4.002529 5.234633 0.000000 20 O 4.617417 4.618666 5.717781 2.333892 0.000000 21 C 4.867875 4.880512 5.935812 1.458237 1.458237 22 H 5.914839 5.837987 6.987604 2.082136 2.082136 23 H 4.808188 5.053909 5.803745 2.083589 2.083589 21 22 23 21 C 0.000000 22 H 1.096950 0.000000 23 H 1.098068 1.868455 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): 1.7663414 0.8439652 0.8111801 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 365.7856727805 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.553163025430E-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=6.49D-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 0.000538857 0.000000547 0.000276963 2 6 0.000529848 -0.000000787 0.000268411 3 6 0.000529845 0.000000788 0.000268410 4 6 0.000538857 -0.000000547 0.000276963 5 1 0.000049119 0.000000343 0.000025894 6 1 0.000049121 -0.000000343 0.000025896 7 6 -0.000729319 -0.000000016 -0.000413542 8 1 -0.000072790 0.000001134 -0.000042719 9 6 -0.000729328 0.000000015 -0.000413550 10 1 -0.000072791 -0.000001134 -0.000042720 11 1 0.000048374 -0.000000237 0.000025380 12 1 0.000048373 0.000000237 0.000025379 13 6 0.000427559 0.000000500 0.000193744 14 1 0.000026072 -0.000000917 0.000020723 15 1 0.000035009 0.000000308 0.000005669 16 6 0.000427557 -0.000000501 0.000193742 17 1 0.000026073 0.000000918 0.000020724 18 1 0.000035009 -0.000000307 0.000005670 19 8 -0.000712136 0.000007745 -0.000336348 20 8 -0.000712131 -0.000007745 -0.000336344 21 6 -0.000274888 0.000000000 -0.000048974 22 1 -0.000011767 -0.000000001 0.000031685 23 1 0.000005476 0.000000001 -0.000031059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729328 RMS 0.000259267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005610131 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.02465 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792728 -0.730964 1.515016 2 6 0 1.472032 -1.421003 0.586944 3 6 0 1.472033 1.421004 0.586942 4 6 0 0.792729 0.730967 1.515014 5 1 0 0.212669 -1.225973 2.290703 6 1 0 0.212670 1.225978 2.290701 7 6 0 -1.067774 -0.672702 -1.335843 8 1 0 -0.591682 -1.449946 -1.890948 9 6 0 -1.067774 0.672700 -1.335844 10 1 0 -0.591682 1.449943 -1.890950 11 1 0 1.470963 2.509572 0.566532 12 1 0 1.470960 -2.509571 0.566536 13 6 0 2.287944 0.771551 -0.491041 14 1 0 1.931307 1.137823 -1.475917 15 1 0 3.334551 1.133777 -0.401489 16 6 0 2.287943 -0.771553 -0.491040 17 1 0 1.931306 -1.137826 -1.475915 18 1 0 3.334550 -1.133779 -0.401488 19 8 0 -1.917043 -1.166932 -0.333441 20 8 0 -1.917042 1.166932 -0.333443 21 6 0 -2.455346 0.000001 0.355779 22 1 0 -3.545470 0.000001 0.233913 23 1 0 -2.073985 0.000001 1.385551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341239 0.000000 3 C 2.440029 2.842007 0.000000 4 C 1.461932 2.440029 1.341239 0.000000 5 H 1.087747 2.127634 3.390470 2.183524 0.000000 6 H 2.183524 3.390470 2.127634 1.087747 2.451950 7 C 3.404741 3.272259 3.811997 3.682275 3.885548 8 H 3.746214 3.224857 4.317547 4.274758 4.264194 9 C 3.682274 3.811997 3.272259 3.404741 4.289095 10 H 4.274757 4.317546 3.224857 3.746213 5.029287 11 H 3.443937 3.930628 1.088760 2.126747 4.302368 12 H 2.126747 1.088760 3.930628 3.443937 2.490718 13 C 2.918473 2.575861 1.499849 2.502314 4.004369 14 H 3.705996 3.318723 2.132254 3.226075 4.767460 15 H 3.689324 3.312534 2.128020 3.208754 4.749997 16 C 2.502314 1.499849 2.575861 2.918473 3.500194 17 H 3.226075 2.132254 3.318722 3.705996 4.141123 18 H 3.208754 2.128020 3.312534 3.689324 4.123413 19 O 3.309037 3.521007 4.362379 3.789680 3.380132 20 O 3.789679 4.362378 3.521007 3.309036 4.140991 21 C 3.525355 4.182939 4.182940 3.525355 3.516425 22 H 4.582085 5.226778 5.226778 4.582085 4.456120 23 H 2.961270 3.902725 3.902726 2.961271 2.747927 6 7 8 9 10 6 H 0.000000 7 C 4.289096 0.000000 8 H 5.029288 1.067199 0.000000 9 C 3.885548 1.345403 2.245090 0.000000 10 H 4.264194 2.245090 2.899889 1.067199 0.000000 11 H 2.490718 4.493449 5.096224 3.665831 3.378836 12 H 4.302368 3.665830 3.378836 4.493448 5.096223 13 C 3.500194 3.749720 3.897055 3.461836 3.272951 14 H 4.141123 3.506011 3.637895 3.038165 2.575878 15 H 4.123413 4.849418 4.930458 4.523945 4.211147 16 C 4.004369 3.461835 3.272950 3.749720 3.897054 17 H 4.767460 3.038164 2.575877 3.506010 3.637893 18 H 4.749997 4.523944 4.211146 4.849417 4.930458 19 O 4.140992 1.403684 2.064583 2.260601 3.321212 20 O 3.380132 2.260601 3.321212 1.403684 2.064583 21 C 3.516426 2.288988 3.259351 2.288988 3.259351 22 H 4.456121 3.009259 3.916917 3.009259 3.916917 23 H 2.747928 2.978418 3.877501 2.978418 3.877501 11 12 13 14 15 11 H 0.000000 12 H 5.019144 0.000000 13 C 2.192404 3.542837 0.000000 14 H 2.503040 4.205594 1.109651 0.000000 15 H 2.510546 4.205238 1.111131 1.767344 0.000000 16 C 3.542837 2.192404 1.543104 2.177817 2.175704 17 H 4.205594 2.503040 2.177817 2.275649 2.878136 18 H 4.205238 2.510546 2.175704 2.878136 2.267556 19 O 5.079884 3.753826 4.632977 4.628925 5.733858 20 O 3.753827 5.079882 4.226473 4.014460 5.252139 21 C 4.664575 4.664574 4.879671 4.887993 5.948261 22 H 5.619002 5.619000 5.928707 5.849209 7.001705 23 H 4.419886 4.419885 4.810750 5.052228 5.807859 16 17 18 19 20 16 C 0.000000 17 H 1.109651 0.000000 18 H 1.111131 1.767344 0.000000 19 O 4.226473 4.014459 5.252139 0.000000 20 O 4.632976 4.628924 5.733858 2.333864 0.000000 21 C 4.879671 4.887992 5.948260 1.458261 1.458261 22 H 5.928707 5.849208 7.001705 2.082162 2.082162 23 H 4.810750 5.052227 5.807859 2.083579 2.083579 21 22 23 21 C 0.000000 22 H 1.096915 0.000000 23 H 1.098120 1.868566 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): 1.7632547 0.8363521 0.8047918 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 365.2657074660 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.554676371100E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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 0.000478471 0.000000423 0.000245728 2 6 0.000466024 -0.000000641 0.000234598 3 6 0.000466025 0.000000641 0.000234598 4 6 0.000478471 -0.000000423 0.000245728 5 1 0.000043681 0.000000288 0.000022958 6 1 0.000043678 -0.000000288 0.000022956 7 6 -0.000642626 -0.000000068 -0.000361220 8 1 -0.000064346 0.000001115 -0.000037087 9 6 -0.000642616 0.000000068 -0.000361211 10 1 -0.000064346 -0.000001115 -0.000037086 11 1 0.000042263 -0.000000219 0.000021986 12 1 0.000042265 0.000000219 0.000021988 13 6 0.000376656 0.000000537 0.000169483 14 1 0.000023411 -0.000000782 0.000018199 15 1 0.000030722 0.000000213 0.000005111 16 6 0.000376656 -0.000000536 0.000169484 17 1 0.000023410 0.000000782 0.000018198 18 1 0.000030722 -0.000000214 0.000005110 19 8 -0.000623703 0.000006886 -0.000292134 20 8 -0.000623707 -0.000006886 -0.000292138 21 6 -0.000252157 0.000000000 -0.000052737 22 1 -0.000010790 0.000000001 0.000025170 23 1 0.000001837 -0.000000001 -0.000027683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642626 RMS 0.000228161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005649417 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.28254 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802666 -0.730959 1.520081 2 6 0 1.481646 -1.420998 0.591796 3 6 0 1.481648 1.420999 0.591793 4 6 0 0.802667 0.730962 1.520079 5 1 0 0.223476 -1.225894 2.296460 6 1 0 0.223477 1.225899 2.296457 7 6 0 -1.081003 -0.672705 -1.343367 8 1 0 -0.607093 -1.449895 -1.900435 9 6 0 -1.081002 0.672703 -1.343368 10 1 0 -0.607092 1.449892 -1.900437 11 1 0 1.481332 2.509584 0.571917 12 1 0 1.481330 -2.509584 0.571921 13 6 0 2.295743 0.771546 -0.487527 14 1 0 1.936807 1.137682 -1.471664 15 1 0 3.342462 1.133896 -0.400164 16 6 0 2.295742 -0.771548 -0.487525 17 1 0 1.936805 -1.137685 -1.471662 18 1 0 3.342461 -1.133899 -0.400163 19 8 0 -1.926685 -1.166920 -0.337970 20 8 0 -1.926684 1.166920 -0.337972 21 6 0 -2.460707 0.000001 0.354643 22 1 0 -3.551546 0.000001 0.239635 23 1 0 -2.072704 0.000001 1.381981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341224 0.000000 3 C 2.440011 2.841997 0.000000 4 C 1.461921 2.440011 1.341224 0.000000 5 H 1.087744 2.127660 3.390417 2.183464 0.000000 6 H 2.183464 3.390417 2.127660 1.087744 2.451793 7 C 3.427964 3.297267 3.833487 3.703757 3.905896 8 H 3.768848 3.251904 4.337749 4.294587 4.284151 9 C 3.703757 3.833486 3.297267 3.427964 4.307515 10 H 4.294586 4.337748 3.251904 3.768847 5.046149 11 H 3.443940 3.930633 1.088767 2.126757 4.302331 12 H 2.126757 1.088767 3.930633 3.443940 2.490801 13 C 2.918439 2.575838 1.499823 2.502280 4.004327 14 H 3.705216 3.318415 2.131970 3.225248 4.766629 15 H 3.689930 3.312718 2.128154 3.209400 4.750628 16 C 2.502280 1.499823 2.575838 2.918439 3.500184 17 H 3.225247 2.131970 3.318415 3.705216 4.140292 18 H 3.209401 2.128154 3.312719 3.689931 4.124113 19 O 3.330431 3.541997 4.379328 3.808367 3.401013 20 O 3.808366 4.379327 3.541997 3.330431 4.158001 21 C 3.541491 4.197336 4.197337 3.541491 3.532465 22 H 4.597065 5.241782 5.241783 4.597065 4.470362 23 H 2.970039 3.908585 3.908586 2.970039 2.758901 6 7 8 9 10 6 H 0.000000 7 C 4.307515 0.000000 8 H 5.046149 1.067211 0.000000 9 C 3.905896 1.345409 2.245070 0.000000 10 H 4.284150 2.245070 2.899787 1.067211 0.000000 11 H 2.490801 4.512299 5.113855 3.688903 3.405436 12 H 4.302331 3.688903 3.405436 4.512298 5.113854 13 C 3.500184 3.771039 3.918873 3.484916 3.298927 14 H 4.140292 3.521525 3.653878 3.056115 2.598604 15 H 4.124112 4.870368 4.952350 4.546358 4.236703 16 C 4.004327 3.484916 3.298926 3.771039 3.918872 17 H 4.766628 3.056114 2.598603 3.521523 3.653876 18 H 4.750628 4.546358 4.236702 4.870367 4.952349 19 O 4.158002 1.403656 2.064629 2.260579 3.321194 20 O 3.401013 2.260579 3.321194 1.403656 2.064629 21 C 3.532466 2.288964 3.259365 2.288964 3.259365 22 H 4.470362 3.010318 3.918151 3.010318 3.918151 23 H 2.758902 2.977168 3.876141 2.977168 3.876141 11 12 13 14 15 11 H 0.000000 12 H 5.019168 0.000000 13 C 2.192364 3.542811 0.000000 14 H 2.503157 4.205502 1.109692 0.000000 15 H 2.510232 4.205200 1.111104 1.767482 0.000000 16 C 3.542811 2.192364 1.543095 2.177734 2.175770 17 H 4.205501 2.503157 2.177734 2.275367 2.878204 18 H 4.205200 2.510232 2.175770 2.878204 2.267795 19 O 5.095013 3.774283 4.648539 4.639291 5.749916 20 O 3.774284 5.095012 4.243533 4.026497 5.269617 21 C 4.678129 4.678128 4.891661 4.895697 5.960892 22 H 5.633674 5.633673 5.942628 5.860451 7.015869 23 H 4.425538 4.425537 4.813903 5.051117 5.812554 16 17 18 19 20 16 C 0.000000 17 H 1.109692 0.000000 18 H 1.111104 1.767482 0.000000 19 O 4.243533 4.026495 5.269616 0.000000 20 O 4.648538 4.639289 5.749915 2.333839 0.000000 21 C 4.891660 4.895695 5.960891 1.458285 1.458285 22 H 5.942628 5.860449 7.015868 2.082188 2.082188 23 H 4.813903 5.051116 5.812554 2.083568 2.083568 21 22 23 21 C 0.000000 22 H 1.096885 0.000000 23 H 1.098167 1.868670 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): 1.7602464 0.8288105 0.7984292 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 364.7483855121 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.556005617546E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-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=6.67D-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 0.000422243 0.000000313 0.000216571 2 6 0.000408008 -0.000000525 0.000204148 3 6 0.000408005 0.000000525 0.000204146 4 6 0.000422243 -0.000000313 0.000216570 5 1 0.000038576 0.000000239 0.000020188 6 1 0.000038578 -0.000000239 0.000020190 7 6 -0.000563889 -0.000000092 -0.000314279 8 1 -0.000056689 0.000001102 -0.000032031 9 6 -0.000563899 0.000000092 -0.000314288 10 1 -0.000056689 -0.000001102 -0.000032031 11 1 0.000036766 -0.000000201 0.000018971 12 1 0.000036765 0.000000202 0.000018970 13 6 0.000330522 0.000000556 0.000147848 14 1 0.000020959 -0.000000665 0.000015935 15 1 0.000026848 0.000000133 0.000004614 16 6 0.000330520 -0.000000557 0.000147846 17 1 0.000020959 0.000000666 0.000015936 18 1 0.000026848 -0.000000133 0.000004614 19 8 -0.000543762 0.000006158 -0.000252827 20 8 -0.000543757 -0.000006158 -0.000252823 21 6 -0.000228700 0.000000000 -0.000053615 22 1 -0.000009679 -0.000000001 0.000019946 23 1 -0.000000776 0.000000001 -0.000024598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563899 RMS 0.000199873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005747247 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.54043 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812665 -0.730954 1.525168 2 6 0 1.491251 -1.420993 0.596615 3 6 0 1.491252 1.420994 0.596612 4 6 0 0.812666 0.730957 1.525166 5 1 0 0.234352 -1.225817 2.302242 6 1 0 0.234353 1.225822 2.302240 7 6 0 -1.094243 -0.672709 -1.350852 8 1 0 -0.622529 -1.449848 -1.909876 9 6 0 -1.094243 0.672707 -1.350853 10 1 0 -0.622528 1.449844 -1.909878 11 1 0 1.491630 2.509594 0.577223 12 1 0 1.491628 -2.509593 0.577227 13 6 0 2.303558 0.771543 -0.484023 14 1 0 1.942399 1.137552 -1.467438 15 1 0 3.350386 1.134007 -0.398790 16 6 0 2.303557 -0.771545 -0.484022 17 1 0 1.942398 -1.137555 -1.467437 18 1 0 3.350385 -1.134010 -0.398789 19 8 0 -1.936285 -1.166909 -0.342437 20 8 0 -1.936284 1.166909 -0.342439 21 6 0 -2.466246 0.000001 0.353354 22 1 0 -3.557723 0.000001 0.244826 23 1 0 -2.071991 0.000001 1.378354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341210 0.000000 3 C 2.439995 2.841987 0.000000 4 C 1.461910 2.439995 1.341210 0.000000 5 H 1.087741 2.127687 3.390366 2.183405 0.000000 6 H 2.183405 3.390366 2.127687 1.087741 2.451639 7 C 3.451258 3.322249 3.854996 3.725327 3.926346 8 H 3.791585 3.278932 4.358014 4.314534 4.304227 9 C 3.725327 3.854995 3.322249 3.451258 4.326045 10 H 4.314534 4.358013 3.278932 3.791584 5.063138 11 H 3.443943 3.930635 1.088773 2.126768 4.302294 12 H 2.126768 1.088773 3.930635 3.443943 2.490883 13 C 2.918408 2.575817 1.499800 2.502249 4.004290 14 H 3.704498 3.318132 2.131708 3.224485 4.765861 15 H 3.690490 3.312890 2.128278 3.209998 4.751212 16 C 2.502249 1.499800 2.575817 2.918408 3.500177 17 H 3.224485 2.131708 3.318132 3.704498 4.139527 18 H 3.209998 2.128278 3.312890 3.690491 4.124762 19 O 3.351825 3.562917 4.396255 3.827083 3.421909 20 O 3.827082 4.396255 3.562917 3.351825 4.175061 21 C 3.557907 4.211910 4.211910 3.557908 3.548807 22 H 4.612360 5.256912 5.256912 4.612360 4.485023 23 H 2.979444 3.914975 3.914976 2.979445 2.770454 6 7 8 9 10 6 H 0.000000 7 C 4.326045 0.000000 8 H 5.063138 1.067224 0.000000 9 C 3.926346 1.345415 2.245051 0.000000 10 H 4.304227 2.245051 2.899692 1.067224 0.000000 11 H 2.490883 4.531144 5.131521 3.711923 3.431968 12 H 4.302294 3.711922 3.431968 4.531143 5.131520 13 C 3.500177 3.792401 3.940763 3.508021 3.324926 14 H 4.139528 3.537207 3.670047 3.074226 2.621475 15 H 4.124761 4.891357 4.974307 4.568801 4.262298 16 C 4.004290 3.508021 3.324926 3.792401 3.940763 17 H 4.765860 3.074225 2.621474 3.537206 3.670046 18 H 4.751212 4.568801 4.262298 4.891356 4.974307 19 O 4.175062 1.403627 2.064673 2.260558 3.321178 20 O 3.421909 2.260558 3.321178 1.403627 2.064673 21 C 3.548807 2.288941 3.259380 2.288941 3.259380 22 H 4.485023 3.011223 3.919205 3.011223 3.919205 23 H 2.770455 2.976087 3.874978 2.976087 3.874978 11 12 13 14 15 11 H 0.000000 12 H 5.019187 0.000000 13 C 2.192326 3.542787 0.000000 14 H 2.503264 4.205416 1.109731 0.000000 15 H 2.509943 4.205165 1.111078 1.767611 0.000000 16 C 3.542787 2.192326 1.543087 2.177657 2.175831 17 H 4.205415 2.503265 2.177657 2.275107 2.878268 18 H 4.205165 2.509943 2.175831 2.878268 2.268016 19 O 5.110093 3.794624 4.664109 4.649770 5.765958 20 O 3.794625 5.110092 4.260590 4.038647 5.287073 21 C 4.691798 4.691796 4.903826 4.903617 5.973684 22 H 5.648408 5.648407 5.956603 5.871731 7.030091 23 H 4.431620 4.431619 4.817588 5.050533 5.817764 16 17 18 19 20 16 C 0.000000 17 H 1.109731 0.000000 18 H 1.111078 1.767611 0.000000 19 O 4.260589 4.038646 5.287072 0.000000 20 O 4.664108 4.649768 5.765958 2.333817 0.000000 21 C 4.903826 4.903616 5.973684 1.458308 1.458308 22 H 5.956602 5.871729 7.030091 2.082215 2.082215 23 H 4.817587 5.050532 5.817764 2.083558 2.083558 21 22 23 21 C 0.000000 22 H 1.096859 0.000000 23 H 1.098209 1.868766 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): 1.7573151 0.8213427 0.7920957 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 364.2339063810 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.557167596128E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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 0.000370117 0.000000215 0.000189476 2 6 0.000355299 -0.000000430 0.000176726 3 6 0.000355300 0.000000430 0.000176726 4 6 0.000370115 -0.000000215 0.000189475 5 1 0.000033833 0.000000192 0.000017618 6 1 0.000033830 -0.000000192 0.000017615 7 6 -0.000492616 -0.000000121 -0.000272209 8 1 -0.000049761 0.000001095 -0.000027506 9 6 -0.000492606 0.000000121 -0.000272200 10 1 -0.000049761 -0.000001095 -0.000027505 11 1 0.000031832 -0.000000185 0.000016295 12 1 0.000031834 0.000000185 0.000016296 13 6 0.000288833 0.000000561 0.000128582 14 1 0.000018720 -0.000000568 0.000013899 15 1 0.000023355 0.000000070 0.000004192 16 6 0.000288832 -0.000000560 0.000128583 17 1 0.000018719 0.000000568 0.000013899 18 1 0.000023355 -0.000000071 0.000004191 19 8 -0.000471611 0.000005569 -0.000217926 20 8 -0.000471614 -0.000005569 -0.000217928 21 6 -0.000205014 0.000000000 -0.000052272 22 1 -0.000008438 0.000000001 0.000015801 23 1 -0.000002554 -0.000000001 -0.000021829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492616 RMS 0.000174196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005930385 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.79832 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822708 -0.730949 1.530266 2 6 0 1.500842 -1.420988 0.601400 3 6 0 1.500843 1.420989 0.601398 4 6 0 0.822708 0.730952 1.530264 5 1 0 0.245273 -1.225742 2.308033 6 1 0 0.245273 1.225747 2.308030 7 6 0 -1.107502 -0.672712 -1.358307 8 1 0 -0.638004 -1.449804 -1.919283 9 6 0 -1.107502 0.672710 -1.358307 10 1 0 -0.638002 1.449801 -1.919285 11 1 0 1.501858 2.509602 0.582453 12 1 0 1.501856 -2.509601 0.582458 13 6 0 2.311399 0.771539 -0.480524 14 1 0 1.948102 1.137432 -1.463236 15 1 0 3.358330 1.134109 -0.397351 16 6 0 2.311398 -0.771541 -0.480523 17 1 0 1.948099 -1.137435 -1.463234 18 1 0 3.358329 -1.134112 -0.397350 19 8 0 -1.945844 -1.166899 -0.346846 20 8 0 -1.945843 1.166899 -0.346847 21 6 0 -2.471933 0.000001 0.351939 22 1 0 -3.563983 0.000001 0.249563 23 1 0 -2.071763 0.000001 1.374685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341198 0.000000 3 C 2.439979 2.841977 0.000000 4 C 1.461901 2.439979 1.341198 0.000000 5 H 1.087738 2.127715 3.390316 2.183347 0.000000 6 H 2.183347 3.390316 2.127715 1.087738 2.451489 7 C 3.474615 3.347212 3.876531 3.746976 3.946883 8 H 3.814422 3.305955 4.378350 4.334599 4.324416 9 C 3.746975 3.876530 3.347212 3.474615 4.344671 10 H 4.334598 4.378349 3.305954 3.814421 5.080248 11 H 3.443946 3.930636 1.088778 2.126778 4.302258 12 H 2.126778 1.088778 3.930636 3.443946 2.490964 13 C 2.918381 2.575798 1.499780 2.502222 4.004255 14 H 3.703838 3.317873 2.131468 3.223784 4.765154 15 H 3.691007 3.313048 2.128393 3.210548 4.751750 16 C 2.502222 1.499780 2.575798 2.918381 3.500173 17 H 3.223783 2.131468 3.317872 3.703837 4.138825 18 H 3.210548 2.128393 3.313049 3.691007 4.125362 19 O 3.373200 3.583766 4.413160 3.845811 3.442795 20 O 3.845810 4.413160 3.583766 3.373200 4.192149 21 C 3.574549 4.226628 4.226629 3.574549 3.565383 22 H 4.627909 5.272139 5.272140 4.627909 4.500019 23 H 2.989390 3.921822 3.921823 2.989391 2.782488 6 7 8 9 10 6 H 0.000000 7 C 4.344672 0.000000 8 H 5.080248 1.067237 0.000000 9 C 3.946882 1.345422 2.245036 0.000000 10 H 4.324415 2.245036 2.899605 1.067237 0.000000 11 H 2.490964 4.549992 5.149231 3.734900 3.458449 12 H 4.302258 3.734900 3.458450 4.549992 5.149230 13 C 3.500173 3.813824 3.962747 3.531169 3.350976 14 H 4.138825 3.553076 3.686422 3.092522 2.644521 15 H 4.125362 4.912402 4.996355 4.591294 4.287962 16 C 4.004255 3.531169 3.350976 3.813823 3.962746 17 H 4.765153 3.092520 2.644519 3.553074 3.686420 18 H 4.751751 4.591293 4.287961 4.912401 4.996354 19 O 4.192149 1.403600 2.064713 2.260539 3.321165 20 O 3.442794 2.260539 3.321164 1.403600 2.064713 21 C 3.565383 2.288920 3.259398 2.288920 3.259398 22 H 4.500019 3.011990 3.920100 3.011990 3.920100 23 H 2.782488 2.975162 3.873994 2.975162 3.873994 11 12 13 14 15 11 H 0.000000 12 H 5.019203 0.000000 13 C 2.192291 3.542763 0.000000 14 H 2.503363 4.205336 1.109769 0.000000 15 H 2.509679 4.205133 1.111053 1.767729 0.000000 16 C 3.542763 2.192291 1.543080 2.177588 2.175888 17 H 4.205335 2.503364 2.177588 2.274867 2.878328 18 H 4.205134 2.509678 2.175888 2.878327 2.268222 19 O 5.125125 3.814851 4.679694 4.660374 5.781994 20 O 3.814852 5.125124 4.277650 4.050926 5.304515 21 C 4.705555 4.705554 4.916150 4.911753 5.986619 22 H 5.663184 5.663183 5.970629 5.883069 7.044367 23 H 4.438073 4.438072 4.821740 5.050432 5.823420 16 17 18 19 20 16 C 0.000000 17 H 1.109769 0.000000 18 H 1.111053 1.767729 0.000000 19 O 4.277650 4.050924 5.304515 0.000000 20 O 4.679693 4.660372 5.781993 2.333798 0.000000 21 C 4.916149 4.911751 5.986618 1.458329 1.458329 22 H 5.970628 5.883068 7.044367 2.082242 2.082242 23 H 4.821740 5.050430 5.823420 2.083550 2.083550 21 22 23 21 C 0.000000 22 H 1.096838 0.000000 23 H 1.098247 1.868855 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): 1.7544594 0.8139509 0.7857949 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 363.7224540143 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.558177899943E-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=1.04D-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=6.48D-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 0.000322016 0.000000130 0.000164440 2 6 0.000307525 -0.000000355 0.000152073 3 6 0.000307520 0.000000355 0.000152071 4 6 0.000322016 -0.000000130 0.000164438 5 1 0.000029430 0.000000148 0.000015230 6 1 0.000029432 -0.000000148 0.000015232 7 6 -0.000428230 -0.000000145 -0.000234560 8 1 -0.000043516 0.000001096 -0.000023459 9 6 -0.000428239 0.000000144 -0.000234568 10 1 -0.000043517 -0.000001096 -0.000023460 11 1 0.000027402 -0.000000168 0.000013919 12 1 0.000027401 0.000000169 0.000013917 13 6 0.000251259 0.000000549 0.000111462 14 1 0.000016679 -0.000000484 0.000012065 15 1 0.000020222 0.000000023 0.000003832 16 6 0.000251256 -0.000000550 0.000111459 17 1 0.000016679 0.000000484 0.000012066 18 1 0.000020222 -0.000000022 0.000003832 19 8 -0.000406626 0.000005109 -0.000186926 20 8 -0.000406623 -0.000005109 -0.000186923 21 6 -0.000181536 0.000000001 -0.000049308 22 1 -0.000007097 -0.000000001 0.000012540 23 1 -0.000003674 0.000000001 -0.000019370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428239 RMS 0.000150942 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006223069 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.05621 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832776 -0.730944 1.535362 2 6 0 1.510418 -1.420983 0.606151 3 6 0 1.510419 1.420984 0.606149 4 6 0 0.832776 0.730947 1.535360 5 1 0 0.256209 -1.225669 2.313811 6 1 0 0.256210 1.225674 2.313809 7 6 0 -1.120790 -0.672716 -1.365739 8 1 0 -0.653533 -1.449764 -1.928671 9 6 0 -1.120789 0.672714 -1.365740 10 1 0 -0.653532 1.449761 -1.928673 11 1 0 1.512014 2.509608 0.587608 12 1 0 1.512013 -2.509607 0.587613 13 6 0 2.319276 0.771536 -0.477018 14 1 0 1.953935 1.137322 -1.459052 15 1 0 3.366304 1.134204 -0.395825 16 6 0 2.319275 -0.771538 -0.477017 17 1 0 1.953932 -1.137325 -1.459050 18 1 0 3.366303 -1.134207 -0.395824 19 8 0 -1.955362 -1.166891 -0.351197 20 8 0 -1.955361 1.166891 -0.351199 21 6 0 -2.477735 0.000001 0.350426 22 1 0 -3.570302 0.000001 0.253929 23 1 0 -2.071936 0.000001 1.370989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341187 0.000000 3 C 2.439965 2.841966 0.000000 4 C 1.461892 2.439965 1.341187 0.000000 5 H 1.087734 2.127743 3.390269 2.183292 0.000000 6 H 2.183292 3.390269 2.127743 1.087734 2.451343 7 C 3.498027 3.372167 3.898099 3.768696 3.967490 8 H 3.837360 3.332992 4.398771 4.354782 4.344710 9 C 3.768695 3.898098 3.372167 3.498027 4.363380 10 H 4.354781 4.398771 3.332992 3.837360 5.097473 11 H 3.443949 3.930635 1.088783 2.126789 4.302223 12 H 2.126789 1.088783 3.930635 3.443949 2.491044 13 C 2.918357 2.575781 1.499761 2.502198 4.004223 14 H 3.703233 3.317634 2.131250 3.223142 4.764504 15 H 3.691481 3.313194 2.128498 3.211053 4.752244 16 C 2.502198 1.499761 2.575781 2.918357 3.500171 17 H 3.223141 2.131250 3.317634 3.703232 4.138182 18 H 3.211053 2.128498 3.313194 3.691481 4.125915 19 O 3.394535 3.604540 4.430039 3.864531 3.463636 20 O 3.864531 4.430038 3.604540 3.394534 4.209237 21 C 3.591355 4.241456 4.241457 3.591355 3.582122 22 H 4.643645 5.287435 5.287435 4.643645 4.515260 23 H 2.999775 3.929050 3.929051 2.999776 2.794896 6 7 8 9 10 6 H 0.000000 7 C 4.363380 0.000000 8 H 5.097473 1.067251 0.000000 9 C 3.967490 1.345429 2.245023 0.000000 10 H 4.344709 2.245023 2.899525 1.067251 0.000000 11 H 2.491044 4.568852 5.166999 3.757846 3.484902 12 H 4.302223 3.757846 3.484902 4.568851 5.166999 13 C 3.500171 3.835328 3.984854 3.554384 3.377111 14 H 4.138183 3.569156 3.703032 3.111028 2.667779 15 H 4.125915 4.933529 5.018526 4.613862 4.313732 16 C 4.004223 3.554383 3.377111 3.835327 3.984854 17 H 4.764503 3.111027 2.667778 3.569154 3.703030 18 H 4.752245 4.613861 4.313731 4.933528 5.018525 19 O 4.209237 1.403572 2.064751 2.260521 3.321153 20 O 3.463636 2.260521 3.321153 1.403572 2.064751 21 C 3.582123 2.288901 3.259419 2.288901 3.259419 22 H 4.515260 3.012637 3.920854 3.012637 3.920854 23 H 2.794897 2.974375 3.873169 2.974375 3.873169 11 12 13 14 15 11 H 0.000000 12 H 5.019215 0.000000 13 C 2.192258 3.542741 0.000000 14 H 2.503454 4.205262 1.109804 0.000000 15 H 2.509436 4.205105 1.111030 1.767837 0.000000 16 C 3.542741 2.192258 1.543074 2.177525 2.175940 17 H 4.205261 2.503454 2.177525 2.274647 2.878383 18 H 4.205106 2.509436 2.175940 2.878382 2.268411 19 O 5.140107 3.834963 4.695302 4.671118 5.798031 20 O 3.834963 5.140106 4.294725 4.063349 5.321953 21 C 4.719373 4.719372 4.928615 4.920102 5.999675 22 H 5.677976 5.677975 5.984704 5.894488 7.058690 23 H 4.444830 4.444829 4.826297 5.050769 5.829452 16 17 18 19 20 16 C 0.000000 17 H 1.109804 0.000000 18 H 1.111030 1.767837 0.000000 19 O 4.294724 4.063348 5.321952 0.000000 20 O 4.695301 4.671116 5.798030 2.333782 0.000000 21 C 4.928614 4.920100 5.999674 1.458350 1.458350 22 H 5.984703 5.894486 7.058689 2.082269 2.082269 23 H 4.826297 5.050768 5.829452 2.083543 2.083543 21 22 23 21 C 0.000000 22 H 1.096820 0.000000 23 H 1.098281 1.868936 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): 1.7516782 0.8066369 0.7795296 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 363.2142005078 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.559050989539E-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=1.05D-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=6.39D-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 0.000277817 0.000000064 0.000141414 2 6 0.000264343 -0.000000297 0.000129967 3 6 0.000264344 0.000000297 0.000129966 4 6 0.000277815 -0.000000063 0.000141414 5 1 0.000025369 0.000000109 0.000013033 6 1 0.000025366 -0.000000109 0.000013031 7 6 -0.000370289 -0.000000161 -0.000200974 8 1 -0.000037912 0.000001109 -0.000019848 9 6 -0.000370280 0.000000162 -0.000200965 10 1 -0.000037911 -0.000001109 -0.000019847 11 1 0.000023428 -0.000000151 0.000011808 12 1 0.000023430 0.000000151 0.000011810 13 6 0.000217472 0.000000525 0.000096265 14 1 0.000014823 -0.000000410 0.000010412 15 1 0.000017423 -0.000000014 0.000003527 16 6 0.000217470 -0.000000524 0.000096264 17 1 0.000014821 0.000000410 0.000010412 18 1 0.000017423 0.000000013 0.000003525 19 8 -0.000348167 0.000004761 -0.000159386 20 8 -0.000348169 -0.000004762 -0.000159387 21 6 -0.000158642 0.000000000 -0.000045224 22 1 -0.000005686 0.000000000 0.000009994 23 1 -0.000004287 -0.000000001 -0.000017209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370289 RMS 0.000129935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006658894 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.31411 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842848 -0.730940 1.540441 2 6 0 1.519974 -1.420978 0.610866 3 6 0 1.519975 1.420979 0.610863 4 6 0 0.842848 0.730943 1.540439 5 1 0 0.267130 -1.225599 2.319555 6 1 0 0.267130 1.225604 2.319552 7 6 0 -1.134120 -0.672719 -1.373162 8 1 0 -0.669143 -1.449728 -1.938060 9 6 0 -1.134119 0.672717 -1.373163 10 1 0 -0.669142 1.449725 -1.938062 11 1 0 1.522100 2.509613 0.592689 12 1 0 1.522098 -2.509612 0.592694 13 6 0 2.327203 0.771533 -0.473496 14 1 0 1.959925 1.137221 -1.454882 15 1 0 3.374322 1.134291 -0.394187 16 6 0 2.327202 -0.771535 -0.473495 17 1 0 1.959922 -1.137224 -1.454880 18 1 0 3.374320 -1.134295 -0.394187 19 8 0 -1.964835 -1.166884 -0.355493 20 8 0 -1.964835 1.166884 -0.355494 21 6 0 -2.483616 0.000001 0.348844 22 1 0 -3.576653 0.000001 0.258006 23 1 0 -2.072423 0.000001 1.367278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341178 0.000000 3 C 2.439953 2.841956 0.000000 4 C 1.461884 2.439953 1.341178 0.000000 5 H 1.087731 2.127771 3.390224 2.183239 0.000000 6 H 2.183239 3.390224 2.127771 1.087731 2.451203 7 C 3.521487 3.397127 3.919712 3.790481 3.988150 8 H 3.860407 3.360072 4.419299 4.375089 4.365104 9 C 3.790480 3.919712 3.397127 3.521487 4.382154 10 H 4.375088 4.419298 3.360071 3.860406 5.114809 11 H 3.443951 3.930633 1.088788 2.126800 4.302188 12 H 2.126800 1.088788 3.930633 3.443951 2.491121 13 C 2.918335 2.575765 1.499744 2.502177 4.004194 14 H 3.702681 3.317417 2.131051 3.222556 4.763911 15 H 3.691914 3.313327 2.128595 3.211514 4.752696 16 C 2.502177 1.499744 2.575765 2.918335 3.500171 17 H 3.222555 2.131050 3.317416 3.702679 4.137597 18 H 3.211515 2.128595 3.313328 3.691915 4.126422 19 O 3.415801 3.625232 4.446884 3.883220 3.484394 20 O 3.883219 4.446883 3.625232 3.415800 4.226291 21 C 3.608260 4.256356 4.256356 3.608260 3.598944 22 H 4.659496 5.302763 5.302764 4.659496 4.530646 23 H 3.010493 3.936579 3.936580 3.010493 2.807568 6 7 8 9 10 6 H 0.000000 7 C 4.382154 0.000000 8 H 5.114809 1.067266 0.000000 9 C 3.988149 1.345436 2.245013 0.000000 10 H 4.365102 2.245013 2.899452 1.067266 0.000000 11 H 2.491121 4.587734 5.184844 3.780775 3.511353 12 H 4.302188 3.780775 3.511355 4.587734 5.184844 13 C 3.500171 3.856944 4.007123 3.577697 3.403377 14 H 4.137598 3.585481 3.719914 3.129785 2.691303 15 H 4.126421 4.954768 5.040863 4.636538 4.339660 16 C 4.004194 3.577696 3.403377 3.856943 4.007122 17 H 4.763909 3.129782 2.691301 3.585478 3.719912 18 H 4.752697 4.636537 4.339658 4.954766 5.040862 19 O 4.226291 1.403545 2.064786 2.260503 3.321143 20 O 3.484392 2.260503 3.321143 1.403545 2.064786 21 C 3.598944 2.288885 3.259441 2.288885 3.259441 22 H 4.530645 3.013177 3.921484 3.013177 3.921484 23 H 2.807568 2.973714 3.872489 2.973714 3.872489 11 12 13 14 15 11 H 0.000000 12 H 5.019225 0.000000 13 C 2.192227 3.542721 0.000000 14 H 2.503536 4.205193 1.109837 0.000000 15 H 2.509214 4.205080 1.111009 1.767937 0.000000 16 C 3.542721 2.192227 1.543069 2.177467 2.175988 17 H 4.205192 2.503537 2.177467 2.274445 2.878433 18 H 4.205081 2.509214 2.175988 2.878432 2.268586 19 O 5.155036 3.854956 4.710943 4.682019 5.814078 20 O 3.854955 5.155035 4.311822 4.075938 5.339396 21 C 4.733220 4.733219 4.941202 4.928666 6.012831 22 H 5.692754 5.692754 5.998823 5.906010 7.073049 23 H 4.451823 4.451822 4.831192 5.051503 5.835786 16 17 18 19 20 16 C 0.000000 17 H 1.109837 0.000000 18 H 1.111009 1.767937 0.000000 19 O 4.311822 4.075935 5.339395 0.000000 20 O 4.710941 4.682016 5.814077 2.333768 0.000000 21 C 4.941201 4.928663 6.012830 1.458370 1.458370 22 H 5.998822 5.906007 7.073048 2.082297 2.082297 23 H 4.831191 5.051500 5.835785 2.083539 2.083539 21 22 23 21 C 0.000000 22 H 1.096806 0.000000 23 H 1.098311 1.869008 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): 1.7489707 0.7994023 0.7733029 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 362.7093168945 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.559800285626E-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=1.06D-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 0.000237379 0.000000012 0.000120352 2 6 0.000225449 -0.000000257 0.000110208 3 6 0.000225444 0.000000258 0.000110206 4 6 0.000237377 -0.000000012 0.000120349 5 1 0.000021631 0.000000074 0.000011016 6 1 0.000021633 -0.000000074 0.000011018 7 6 -0.000318305 -0.000000178 -0.000171051 8 1 -0.000032906 0.000001135 -0.000016625 9 6 -0.000318312 0.000000177 -0.000171060 10 1 -0.000032906 -0.000001135 -0.000016626 11 1 0.000019879 -0.000000133 0.000009945 12 1 0.000019878 0.000000134 0.000009944 13 6 0.000187173 0.000000484 0.000082798 14 1 0.000013132 -0.000000344 0.000008921 15 1 0.000014933 -0.000000037 0.000003263 16 6 0.000187169 -0.000000486 0.000082795 17 1 0.000013132 0.000000344 0.000008922 18 1 0.000014932 0.000000038 0.000003263 19 8 -0.000295677 0.000004523 -0.000134951 20 8 -0.000295674 -0.000004522 -0.000134948 21 6 -0.000136611 0.000000000 -0.000040424 22 1 -0.000004229 0.000000000 0.000008019 23 1 -0.000004520 0.000000001 -0.000015334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318312 RMS 0.000111013 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007285725 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.57200 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852900 -0.730937 1.545485 2 6 0 1.529506 -1.420973 0.615543 3 6 0 1.529507 1.420974 0.615540 4 6 0 0.852900 0.730940 1.545484 5 1 0 0.277995 -1.225532 2.325235 6 1 0 0.277995 1.225537 2.325232 7 6 0 -1.147510 -0.672723 -1.380592 8 1 0 -0.684865 -1.449695 -1.947479 9 6 0 -1.147509 0.672721 -1.380593 10 1 0 -0.684864 1.449692 -1.947481 11 1 0 1.532113 2.509617 0.597695 12 1 0 1.532112 -2.509616 0.597699 13 6 0 2.335195 0.771531 -0.469944 14 1 0 1.966103 1.137129 -1.450718 15 1 0 3.382396 1.134372 -0.392405 16 6 0 2.335194 -0.771533 -0.469943 17 1 0 1.966100 -1.137131 -1.450716 18 1 0 3.382395 -1.134375 -0.392405 19 8 0 -1.974259 -1.166878 -0.359729 20 8 0 -1.974258 1.166878 -0.359731 21 6 0 -2.489535 0.000001 0.347224 22 1 0 -3.583004 0.000001 0.261884 23 1 0 -2.073126 0.000001 1.363565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341171 0.000000 3 C 2.439941 2.841947 0.000000 4 C 1.461876 2.439941 1.341171 0.000000 5 H 1.087727 2.127798 3.390182 2.183188 0.000000 6 H 2.183188 3.390182 2.127798 1.087727 2.451069 7 C 3.544990 3.422112 3.941386 3.812326 4.008842 8 H 3.883572 3.387232 4.439960 4.395529 4.385593 9 C 3.812325 3.941386 3.422112 3.544990 4.400975 10 H 4.395528 4.439960 3.387232 3.883571 5.132253 11 H 3.443955 3.930631 1.088792 2.126811 4.302156 12 H 2.126811 1.088792 3.930631 3.443955 2.491196 13 C 2.918315 2.575751 1.499728 2.502158 4.004168 14 H 3.702178 3.317218 2.130870 3.222023 4.763370 15 H 3.692309 3.313450 2.128683 3.211934 4.753107 16 C 2.502158 1.499728 2.575751 2.918315 3.500172 17 H 3.222023 2.130870 3.317217 3.702177 4.137066 18 H 3.211935 2.128683 3.313450 3.692310 4.126884 19 O 3.436963 3.645832 4.463687 3.901843 3.505013 20 O 3.901842 4.463687 3.645832 3.436962 4.243267 21 C 3.625186 4.271283 4.271283 3.625186 3.615754 22 H 4.675377 5.318083 5.318083 4.675377 4.546060 23 H 3.021423 3.944321 3.944322 3.021423 2.820375 6 7 8 9 10 6 H 0.000000 7 C 4.400975 0.000000 8 H 5.132253 1.067280 0.000000 9 C 4.008841 1.345443 2.245005 0.000000 10 H 4.385592 2.245005 2.899387 1.067280 0.000000 11 H 2.491196 4.606656 5.202792 3.803707 3.537845 12 H 4.302156 3.803707 3.537845 4.606655 5.202792 13 C 3.500172 3.878709 4.029605 3.601149 3.429835 14 H 4.137067 3.602092 3.737119 3.148838 2.715161 15 H 4.126884 4.976159 5.063425 4.659365 4.365810 16 C 4.004168 3.601148 3.429835 3.878708 4.029603 17 H 4.763369 3.148835 2.715158 3.602089 3.737116 18 H 4.753108 4.659364 4.365808 4.976157 5.063423 19 O 4.243267 1.403519 2.064818 2.260487 3.321135 20 O 3.505012 2.260487 3.321135 1.403519 2.064818 21 C 3.615754 2.288872 3.259465 2.288872 3.259465 22 H 4.546060 3.013622 3.922004 3.013622 3.922004 23 H 2.820375 2.973167 3.871937 2.973167 3.871937 11 12 13 14 15 11 H 0.000000 12 H 5.019233 0.000000 13 C 2.192199 3.542701 0.000000 14 H 2.503610 4.205129 1.109868 0.000000 15 H 2.509013 4.205058 1.110989 1.768027 0.000000 16 C 3.542701 2.192199 1.543064 2.177415 2.176033 17 H 4.205128 2.503611 2.177415 2.274260 2.878479 18 H 4.205059 2.509012 2.176033 2.878478 2.268747 19 O 5.169905 3.874822 4.726624 4.693097 5.830144 20 O 3.874822 5.169904 4.328953 4.088715 5.356853 21 C 4.747058 4.747058 4.953892 4.937446 6.026063 22 H 5.707483 5.707483 6.012979 5.917657 7.087433 23 H 4.458977 4.458976 4.836353 5.052586 5.842342 16 17 18 19 20 16 C 0.000000 17 H 1.109868 0.000000 18 H 1.110989 1.768027 0.000000 19 O 4.328952 4.088712 5.356852 0.000000 20 O 4.726623 4.693094 5.830143 2.333757 0.000000 21 C 4.953891 4.937443 6.026062 1.458389 1.458389 22 H 6.012978 5.917654 7.087432 2.082324 2.082324 23 H 4.836353 5.052584 5.842341 2.083537 2.083537 21 22 23 21 C 0.000000 22 H 1.096794 0.000000 23 H 1.098337 1.869073 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): 1.7463359 0.7922492 0.7671179 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 362.2079901286 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.560438251858E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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 0.000200558 -0.000000018 0.000101187 2 6 0.000190532 -0.000000236 0.000092617 3 6 0.000190531 0.000000235 0.000092616 4 6 0.000200556 0.000000020 0.000101187 5 1 0.000018213 0.000000043 0.000009186 6 1 0.000018210 -0.000000042 0.000009184 7 6 -0.000271888 -0.000000191 -0.000144489 8 1 -0.000028464 0.000001180 -0.000013750 9 6 -0.000271878 0.000000192 -0.000144478 10 1 -0.000028463 -0.000001179 -0.000013749 11 1 0.000016716 -0.000000115 0.000008301 12 1 0.000016718 0.000000115 0.000008304 13 6 0.000160067 0.000000434 0.000070881 14 1 0.000011596 -0.000000285 0.000007577 15 1 0.000012728 -0.000000052 0.000003034 16 6 0.000160064 -0.000000433 0.000070879 17 1 0.000011594 0.000000285 0.000007577 18 1 0.000012727 0.000000051 0.000003033 19 8 -0.000248630 0.000004390 -0.000113315 20 8 -0.000248631 -0.000004391 -0.000113318 21 6 -0.000115646 -0.000000001 -0.000035231 22 1 -0.000002736 0.000000001 0.000006504 23 1 -0.000004473 -0.000000001 -0.000013737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271888 RMS 0.000094028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008179900 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.82989 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862901 -0.730933 1.550475 2 6 0 1.539011 -1.420968 0.620179 3 6 0 1.539011 1.420969 0.620176 4 6 0 0.862901 0.730936 1.550473 5 1 0 0.288755 -1.225469 2.330817 6 1 0 0.288755 1.225474 2.330814 7 6 0 -1.160985 -0.672726 -1.388048 8 1 0 -0.700744 -1.449665 -1.956961 9 6 0 -1.160984 0.672724 -1.388049 10 1 0 -0.700742 1.449662 -1.956963 11 1 0 1.542051 2.509619 0.602626 12 1 0 1.542051 -2.509619 0.602632 13 6 0 2.343273 0.771529 -0.466347 14 1 0 1.972511 1.137044 -1.446554 15 1 0 3.390548 1.134446 -0.390441 16 6 0 2.343271 -0.771531 -0.466346 17 1 0 1.972506 -1.137046 -1.446552 18 1 0 3.390546 -1.134450 -0.390443 19 8 0 -1.983623 -1.166874 -0.363901 20 8 0 -1.983622 1.166874 -0.363903 21 6 0 -2.495444 0.000001 0.345604 22 1 0 -3.589312 0.000001 0.265662 23 1 0 -2.073937 0.000001 1.359866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341164 0.000000 3 C 2.439931 2.841937 0.000000 4 C 1.461870 2.439931 1.341164 0.000000 5 H 1.087724 2.127825 3.390142 2.183140 0.000000 6 H 2.183140 3.390142 2.127825 1.087724 2.450942 7 C 3.568531 3.447146 3.963143 3.834225 4.029544 8 H 3.906875 3.414524 4.460794 4.416119 4.406179 9 C 3.834225 3.963142 3.447145 3.568530 4.419824 10 H 4.416118 4.460793 3.414523 3.906873 5.149805 11 H 3.443958 3.930628 1.088796 2.126822 4.302125 12 H 2.126822 1.088796 3.930628 3.443958 2.491268 13 C 2.918298 2.575737 1.499714 2.502141 4.004144 14 H 3.701723 3.317037 2.130706 3.221541 4.762880 15 H 3.692668 3.313561 2.128763 3.212315 4.753479 16 C 2.502141 1.499714 2.575737 2.918298 3.500174 17 H 3.221540 2.130706 3.317035 3.701721 4.136587 18 H 3.212316 2.128763 3.313563 3.692670 4.127305 19 O 3.457973 3.666323 4.480434 3.920359 3.525428 20 O 3.920358 4.480434 3.666323 3.457972 4.260108 21 C 3.642041 4.286183 4.286184 3.642040 3.632439 22 H 4.691185 5.333342 5.333341 4.691184 4.561365 23 H 3.032427 3.952174 3.952174 3.032427 2.833167 6 7 8 9 10 6 H 0.000000 7 C 4.419823 0.000000 8 H 5.149805 1.067295 0.000000 9 C 4.029542 1.345450 2.244999 0.000000 10 H 4.406177 2.244999 2.899328 1.067295 0.000000 11 H 2.491268 4.625636 5.220877 3.826665 3.564425 12 H 4.302125 3.826667 3.564427 4.625636 5.220877 13 C 3.500174 3.900670 4.052366 3.624792 3.456563 14 H 4.136588 3.619045 3.754713 3.168250 2.739440 15 H 4.127304 4.997753 5.086284 4.682398 4.392267 16 C 4.004144 3.624790 3.456563 3.900668 4.052364 17 H 4.762878 3.168245 2.739437 3.619040 3.754709 18 H 4.753481 4.682396 4.392265 4.997751 5.086282 19 O 4.260107 1.403493 2.064847 2.260472 3.321128 20 O 3.525426 2.260472 3.321128 1.403493 2.064847 21 C 3.632438 2.288862 3.259492 2.288862 3.259492 22 H 4.561364 3.013983 3.922425 3.013983 3.922425 23 H 2.833167 2.972721 3.871503 2.972721 3.871503 11 12 13 14 15 11 H 0.000000 12 H 5.019238 0.000000 13 C 2.192172 3.542683 0.000000 14 H 2.503677 4.205069 1.109897 0.000000 15 H 2.508830 4.205038 1.110971 1.768109 0.000000 16 C 3.542683 2.192172 1.543060 2.177367 2.176074 17 H 4.205067 2.503678 2.177367 2.274090 2.878522 18 H 4.205040 2.508829 2.176074 2.878520 2.268896 19 O 5.184704 3.894551 4.742355 4.704378 5.846237 20 O 3.894550 5.184704 4.346126 4.101709 5.374334 21 C 4.760842 4.760842 4.966659 4.946445 6.039340 22 H 5.722117 5.722117 6.027160 5.929454 7.101823 23 H 4.466202 4.466202 4.841699 5.053968 5.849028 16 17 18 19 20 16 C 0.000000 17 H 1.109897 0.000000 18 H 1.110970 1.768109 0.000000 19 O 4.346125 4.101705 5.374332 0.000000 20 O 4.742353 4.704373 5.846236 2.333747 0.000000 21 C 4.966658 4.946441 6.039339 1.458408 1.458408 22 H 6.027159 5.929450 7.101822 2.082351 2.082351 23 H 4.841698 5.053964 5.849028 2.083537 2.083537 21 22 23 21 C 0.000000 22 H 1.096786 0.000000 23 H 1.098361 1.869129 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): 1.7437731 0.7851803 0.7609784 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 361.7104497170 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.560976471001E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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 0.000167204 -0.000000038 0.000083871 2 6 0.000159319 -0.000000233 0.000077022 3 6 0.000159313 0.000000234 0.000077019 4 6 0.000167200 0.000000037 0.000083867 5 1 0.000015096 0.000000014 0.000007531 6 1 0.000015099 -0.000000014 0.000007534 7 6 -0.000230612 -0.000000210 -0.000120934 8 1 -0.000024552 0.000001248 -0.000011175 9 6 -0.000230621 0.000000209 -0.000120943 10 1 -0.000024552 -0.000001248 -0.000011176 11 1 0.000013910 -0.000000097 0.000006863 12 1 0.000013909 0.000000097 0.000006861 13 6 0.000135886 0.000000369 0.000060361 14 1 0.000010198 -0.000000228 0.000006363 15 1 0.000010785 -0.000000057 0.000002832 16 6 0.000135880 -0.000000371 0.000060357 17 1 0.000010196 0.000000230 0.000006365 18 1 0.000010784 0.000000057 0.000002830 19 8 -0.000206566 0.000004371 -0.000094242 20 8 -0.000206562 -0.000004371 -0.000094238 21 6 -0.000095877 0.000000001 -0.000029900 22 1 -0.000001203 0.000000000 0.000005357 23 1 -0.000004232 0.000000001 -0.000012425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230621 RMS 0.000078843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009471658 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 11.08779 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.872812 -0.730930 1.555383 2 6 0 1.548478 -1.420963 0.624773 3 6 0 1.548479 1.420964 0.624770 4 6 0 0.872812 0.730933 1.555382 5 1 0 0.299349 -1.225409 2.336258 6 1 0 0.299348 1.225414 2.336255 7 6 0 -1.174576 -0.672730 -1.395558 8 1 0 -0.716840 -1.449639 -1.966557 9 6 0 -1.174576 0.672727 -1.395559 10 1 0 -0.716839 1.449636 -1.966559 11 1 0 1.551911 2.509621 0.607483 12 1 0 1.551910 -2.509621 0.607488 13 6 0 2.351460 0.771527 -0.462683 14 1 0 1.979195 1.136966 -1.442380 15 1 0 3.398798 1.134514 -0.388248 16 6 0 2.351458 -0.771529 -0.462683 17 1 0 1.979189 -1.136968 -1.442379 18 1 0 3.398795 -1.134518 -0.388251 19 8 0 -1.992913 -1.166870 -0.368002 20 8 0 -1.992912 1.166870 -0.368003 21 6 0 -2.501278 0.000001 0.344026 22 1 0 -3.595520 0.000001 0.269461 23 1 0 -2.074718 0.000001 1.356196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341159 0.000000 3 C 2.439922 2.841928 0.000000 4 C 1.461864 2.439922 1.341159 0.000000 5 H 1.087720 2.127851 3.390105 2.183095 0.000000 6 H 2.183095 3.390105 2.127851 1.087720 2.450823 7 C 3.592108 3.472263 3.985010 3.856178 4.050230 8 H 3.930343 3.442016 4.481853 4.436884 4.426866 9 C 3.856178 3.985010 3.472263 3.592107 4.438675 10 H 4.436884 4.481853 3.442015 3.930342 5.167470 11 H 3.443961 3.930625 1.088800 2.126833 4.302096 12 H 2.126833 1.088800 3.930625 3.443961 2.491336 13 C 2.918282 2.575724 1.499700 2.502126 4.004121 14 H 3.701312 3.316872 2.130559 3.221106 4.762437 15 H 3.692992 3.313662 2.128835 3.212659 4.753815 16 C 2.502126 1.499700 2.575724 2.918282 3.500176 17 H 3.221104 2.130559 3.316870 3.701309 4.136156 18 H 3.212661 2.128836 3.313664 3.692994 4.127684 19 O 3.478769 3.686681 4.497103 3.938710 3.545548 20 O 3.938710 4.497102 3.686680 3.478768 4.276738 21 C 3.658706 4.300986 4.300987 3.658706 3.648853 22 H 4.706787 5.348467 5.348467 4.706787 4.576383 23 H 3.043331 3.960009 3.960009 3.043331 2.845759 6 7 8 9 10 6 H 0.000000 7 C 4.438674 0.000000 8 H 5.167469 1.067311 0.000000 9 C 4.050228 1.345457 2.244995 0.000000 10 H 4.426864 2.244995 2.899276 1.067311 0.000000 11 H 2.491336 4.644702 5.239146 3.849686 3.591167 12 H 4.302096 3.849687 3.591169 4.644703 5.239147 13 C 3.500176 3.922889 4.075497 3.648691 3.483666 14 H 4.136157 3.636408 3.772783 3.188100 2.764259 15 H 4.127683 5.019617 5.109538 4.705706 4.419144 16 C 4.004121 3.648689 3.483665 3.922887 4.075495 17 H 4.762435 3.188095 2.764254 3.636403 3.772778 18 H 4.753818 4.705703 4.419141 5.019614 5.109536 19 O 4.276738 1.403467 2.064873 2.260457 3.321123 20 O 3.545546 2.260457 3.321123 1.403467 2.064873 21 C 3.648852 2.288855 3.259520 2.288855 3.259520 22 H 4.576382 3.014270 3.922759 3.014270 3.922759 23 H 2.845758 2.972368 3.871173 2.972368 3.871173 11 12 13 14 15 11 H 0.000000 12 H 5.019242 0.000000 13 C 2.192146 3.542666 0.000000 14 H 2.503736 4.205012 1.109924 0.000000 15 H 2.508664 4.205021 1.110953 1.768183 0.000000 16 C 3.542666 2.192146 1.543056 2.177324 2.176111 17 H 4.205010 2.503737 2.177324 2.273934 2.878560 18 H 4.205023 2.508663 2.176111 2.878558 2.269032 19 O 5.199417 3.914119 4.758143 4.715887 5.862365 20 O 3.914119 5.199417 4.363350 4.114950 5.391845 21 C 4.774510 4.774510 4.979468 4.955662 6.052623 22 H 5.736593 5.736593 6.041345 5.941426 7.116192 23 H 4.473388 4.473388 4.847125 5.055584 5.855730 16 17 18 19 20 16 C 0.000000 17 H 1.109924 0.000000 18 H 1.110953 1.768183 0.000000 19 O 4.363349 4.114946 5.391843 0.000000 20 O 4.758141 4.715882 5.862363 2.333740 0.000000 21 C 4.979466 4.955657 6.052622 1.458426 1.458426 22 H 6.041344 5.941421 7.116190 2.082377 2.082377 23 H 4.847124 5.055579 5.855730 2.083540 2.083540 21 22 23 21 C 0.000000 22 H 1.096779 0.000000 23 H 1.098381 1.869179 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): 1.7412805 0.7781994 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 361.2170121867 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.chk" B after Tr= 0.000360 0.000000 0.000167 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) = -0.561425717779E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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=2.86D-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 0.000137168 -0.000000036 0.000068338 2 6 0.000131527 -0.000000250 0.000063272 3 6 0.000131525 0.000000250 0.000063270 4 6 0.000137165 0.000000037 0.000068337 5 1 0.000012279 -0.000000011 0.000006059 6 1 0.000012276 0.000000011 0.000006057 7 6 -0.000194165 -0.000000233 -0.000100129 8 1 -0.000021148 0.000001352 -0.000008856 9 6 -0.000194157 0.000000232 -0.000100120 10 1 -0.000021147 -0.000001352 -0.000008855 11 1 0.000011427 -0.000000078 0.000005604 12 1 0.000011429 0.000000078 0.000005607 13 6 0.000114367 0.000000297 0.000051096 14 1 0.000008925 -0.000000178 0.000005269 15 1 0.000009083 -0.000000055 0.000002647 16 6 0.000114358 -0.000000296 0.000051089 17 1 0.000008924 0.000000178 0.000005269 18 1 0.000009081 0.000000053 0.000002647 19 8 -0.000169044 0.000004485 -0.000077524 20 8 -0.000169045 -0.000004485 -0.000077526 21 6 -0.000077355 -0.000000001 -0.000024636 22 1 0.000000399 0.000000000 0.000004503 23 1 -0.000003871 -0.000000001 -0.000011419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194165 RMS 0.000065333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011390906 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 11.34568 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.882581 -0.730928 1.560180 2 6 0 1.557896 -1.420959 0.629320 3 6 0 1.557897 1.420959 0.629316 4 6 0 0.882580 0.730931 1.560177 5 1 0 0.309696 -1.225353 2.341507 6 1 0 0.309694 1.225358 2.341503 7 6 0 -1.188329 -0.672733 -1.403160 8 1 0 -0.733238 -1.449616 -1.976336 9 6 0 -1.188329 0.672731 -1.403161 10 1 0 -0.733237 1.449613 -1.976337 11 1 0 1.561681 2.509623 0.612262 12 1 0 1.561681 -2.509622 0.612269 13 6 0 2.359783 0.771525 -0.458929 14 1 0 1.986218 1.136895 -1.438185 15 1 0 3.407172 1.134576 -0.385762 16 6 0 2.359781 -0.771527 -0.458929 17 1 0 1.986210 -1.136896 -1.438184 18 1 0 3.407168 -1.134581 -0.385767 19 8 0 -2.002103 -1.166867 -0.372018 20 8 0 -2.002102 1.166867 -0.372019 21 6 0 -2.506950 0.000001 0.342550 22 1 0 -3.601545 0.000001 0.273436 23 1 0 -2.075290 0.000001 1.352575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341154 0.000000 3 C 2.439913 2.841918 0.000000 4 C 1.461859 2.439913 1.341154 0.000000 5 H 1.087716 2.127875 3.390070 2.183053 0.000000 6 H 2.183053 3.390070 2.127875 1.087716 2.450712 7 C 3.615721 3.497510 4.007027 3.878184 4.070873 8 H 3.954027 3.469807 4.503213 4.457867 4.447670 9 C 3.878184 4.007027 3.497508 3.615720 4.457504 10 H 4.457867 4.503213 3.469804 3.954024 5.185261 11 H 3.443965 3.930621 1.088804 2.126844 4.302070 12 H 2.126844 1.088804 3.930621 3.443965 2.491401 13 C 2.918268 2.575712 1.499688 2.502112 4.004101 14 H 3.700942 3.316723 2.130426 3.220715 4.762039 15 H 3.693284 3.313754 2.128901 3.212969 4.754116 16 C 2.502112 1.499688 2.575712 2.918268 3.500178 17 H 3.220712 2.130426 3.316720 3.700938 4.135769 18 H 3.212971 2.128901 3.313757 3.693288 4.128026 19 O 3.499262 3.706864 4.513659 3.956819 3.565257 20 O 3.956819 4.513658 3.706862 3.499260 4.293059 21 C 3.675024 4.315593 4.315592 3.675023 3.664808 22 H 4.722008 5.363359 5.363359 4.722007 4.590884 23 H 3.053908 3.967653 3.967653 3.053908 2.857907 6 7 8 9 10 6 H 0.000000 7 C 4.457502 0.000000 8 H 5.185260 1.067326 0.000000 9 C 4.070869 1.345464 2.244993 0.000000 10 H 4.447666 2.244993 2.899230 1.067326 0.000000 11 H 2.491401 4.663891 5.257668 3.872810 3.618165 12 H 4.302070 3.872813 3.618169 4.663892 5.257668 13 C 3.500178 3.945448 4.099119 3.672933 3.511283 14 H 4.135771 3.654276 3.791450 3.208493 2.789774 15 H 4.128024 5.041835 5.133320 4.729379 4.446590 16 C 4.004101 3.672931 3.511281 3.945445 4.099116 17 H 4.762035 3.208485 2.789767 3.654267 3.791441 18 H 4.754121 4.729376 4.446586 5.041831 5.133316 19 O 4.293058 1.403443 2.064897 2.260444 3.321119 20 O 3.565252 2.260444 3.321119 1.403443 2.064897 21 C 3.664805 2.288851 3.259551 2.288851 3.259551 22 H 4.590881 3.014491 3.923015 3.014491 3.923015 23 H 2.857906 2.972095 3.870935 2.972095 3.870935 11 12 13 14 15 11 H 0.000000 12 H 5.019245 0.000000 13 C 2.192122 3.542649 0.000000 14 H 2.503787 4.204959 1.109950 0.000000 15 H 2.508514 4.205006 1.110937 1.768250 0.000000 16 C 3.542649 2.192122 1.543053 2.177285 2.176146 17 H 4.204955 2.503789 2.177285 2.273791 2.878595 18 H 4.205010 2.508512 2.176146 2.878591 2.269157 19 O 5.214014 3.933494 4.773989 4.727657 5.878527 20 O 3.933491 5.214015 4.380627 4.128476 5.409388 21 C 4.787975 4.787976 4.992265 4.965089 6.065850 22 H 5.750818 5.750820 6.055497 5.953594 7.130492 23 H 4.480382 4.480382 4.852491 5.057343 5.862291 16 17 18 19 20 16 C 0.000000 17 H 1.109950 0.000000 18 H 1.110937 1.768250 0.000000 19 O 4.380625 4.128468 5.409385 0.000000 20 O 4.773987 4.727649 5.878525 2.333734 0.000000 21 C 4.992263 4.965081 6.065848 1.458444 1.458444 22 H 6.055495 5.953586 7.130490 2.082404 2.082404 23 H 4.852489 5.057336 5.862291 2.083545 2.083545 21 22 23 21 C 0.000000 22 H 1.096775 0.000000 23 H 1.098400 1.869224 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): 1.7388553 0.7713129 0.7488588 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 360.7281618289 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.chk" B after Tr= 0.000361 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000025 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) = -0.561796036039E-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=1.11D-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=1.40D-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 0.000110308 -0.000000022 0.000054547 2 6 0.000106910 -0.000000281 0.000051235 3 6 0.000106905 0.000000282 0.000051231 4 6 0.000110303 0.000000022 0.000054542 5 1 0.000009744 -0.000000033 0.000004755 6 1 0.000009745 0.000000033 0.000004756 7 6 -0.000162221 -0.000000265 -0.000081750 8 1 -0.000018241 0.000001508 -0.000006733 9 6 -0.000162230 0.000000264 -0.000081760 10 1 -0.000018242 -0.000001508 -0.000006734 11 1 0.000009244 -0.000000059 0.000004517 12 1 0.000009244 0.000000059 0.000004516 13 6 0.000095263 0.000000213 0.000042958 14 1 0.000007768 -0.000000128 0.000004283 15 1 0.000007598 -0.000000044 0.000002481 16 6 0.000095255 -0.000000215 0.000042951 17 1 0.000007764 0.000000131 0.000004284 18 1 0.000007596 0.000000044 0.000002476 19 8 -0.000135656 0.000004775 -0.000063028 20 8 -0.000135652 -0.000004776 -0.000063025 21 6 -0.000060079 0.000000000 -0.000019617 22 1 0.000002131 0.000000000 0.000003885 23 1 -0.000003458 0.000000000 -0.000010770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162230 RMS 0.000053387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 46 Maximum DWI gradient std dev = 0.014363292 at pt 385 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 11.60357 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001295 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636774 -0.698346 1.451527 2 6 0 1.016023 -1.352765 0.274174 3 6 0 1.016025 1.352766 0.274172 4 6 0 0.636775 0.698349 1.451526 5 1 0 0.187039 -1.251948 2.270518 6 1 0 0.187040 1.251952 2.270516 7 6 0 -0.571919 -0.706712 -0.948481 8 1 0 -0.271973 -1.407592 -1.706398 9 6 0 -0.571919 0.706710 -0.948482 10 1 0 -0.271972 1.407590 -1.706399 11 1 0 0.872546 2.429013 0.184786 12 1 0 0.872543 -2.429012 0.184790 13 6 0 2.119597 0.771390 -0.578334 14 1 0 2.060129 1.156584 -1.613370 15 1 0 3.090872 1.137760 -0.183440 16 6 0 2.119596 -0.771392 -0.578333 17 1 0 2.060128 -1.156587 -1.613369 18 1 0 3.090870 -1.137763 -0.183439 19 8 0 -1.711294 -1.163845 -0.248659 20 8 0 -1.711294 1.163845 -0.248661 21 6 0 -2.365267 0.000001 0.323567 22 1 0 -3.410842 0.000001 -0.009076 23 1 0 -2.199613 0.000001 1.408879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399377 0.000000 3 C 2.395216 2.705532 0.000000 4 C 1.396695 2.395216 1.399377 0.000000 5 H 1.086040 2.163970 3.384841 2.162561 0.000000 6 H 2.162560 3.384841 2.163970 1.086039 2.503900 7 C 2.687200 2.105666 2.873656 3.032354 3.351902 8 H 3.361747 2.363177 3.633342 3.902985 4.006342 9 C 3.032353 2.873654 2.105668 2.687201 3.843737 10 H 3.902984 3.633340 2.363177 3.361746 4.806215 11 H 3.382395 3.785555 1.089442 2.157641 4.285986 12 H 2.157641 1.089442 3.785555 3.382395 2.491115 13 C 2.911911 2.541000 1.510840 2.514842 3.993073 14 H 3.854906 3.309051 2.165977 3.410206 4.939036 15 H 3.473759 3.273702 2.135562 2.981407 4.490530 16 C 2.514842 1.510840 2.541000 2.911911 3.475868 17 H 3.410206 2.165977 3.309050 3.854906 4.313018 18 H 2.981407 2.135562 3.273702 3.473759 3.803574 19 O 2.936111 2.783398 3.747660 3.445552 3.155580 20 O 3.445551 3.747659 2.783400 2.936112 3.973158 21 C 3.282108 3.642189 3.642191 3.282109 3.445615 22 H 4.359386 4.637601 4.637602 4.359386 4.439445 23 H 2.921404 3.668494 3.668496 2.921405 2.829471 6 7 8 9 10 6 H 0.000000 7 C 3.843738 0.000000 8 H 4.806216 1.075006 0.000000 9 C 3.351903 1.413422 2.265983 0.000000 10 H 4.006341 2.265983 2.815181 1.075007 0.000000 11 H 2.491116 3.633668 4.427871 2.517360 2.435120 12 H 4.285985 2.517358 2.435120 3.633666 4.427869 13 C 3.475868 3.092904 3.426383 2.717619 2.719722 14 H 4.313018 3.292663 3.467327 2.751753 2.347415 15 H 3.803574 4.171739 4.484077 3.766581 3.701477 16 C 3.993073 2.717618 2.719722 3.092903 3.426382 17 H 4.939035 2.751751 2.347414 3.292661 3.467325 18 H 4.490530 3.766579 3.701476 4.171738 4.484076 19 O 3.973159 1.413116 2.063022 2.299327 3.287694 20 O 3.155580 2.299328 3.287694 1.413116 2.063022 21 C 3.445615 2.309469 3.237893 2.309468 3.237893 22 H 4.439445 3.072687 3.835976 3.072686 3.835976 23 H 2.829473 2.950589 3.924546 2.950589 3.924546 11 12 13 14 15 11 H 0.000000 12 H 4.858026 0.000000 13 C 2.210250 3.518533 0.000000 14 H 2.502557 4.183329 1.105988 0.000000 15 H 2.593047 4.216449 1.110650 1.762806 0.000000 16 C 3.518533 2.210250 1.542782 2.189048 2.178114 17 H 4.183328 2.502558 2.189047 2.313171 2.893295 18 H 4.216449 2.593047 2.178114 2.893296 2.275524 19 O 4.446655 2.909423 4.304596 4.633624 5.325640 20 O 2.909426 4.446653 3.865027 4.010751 4.802680 21 C 4.050036 4.050035 4.639232 4.967247 5.596517 22 H 4.927991 4.927989 5.612918 5.817471 6.602816 23 H 4.103251 4.103248 4.816600 5.349493 5.640852 16 17 18 19 20 16 C 0.000000 17 H 1.105988 0.000000 18 H 1.110650 1.762806 0.000000 19 O 3.865026 4.010749 4.802678 0.000000 20 O 4.304596 4.633622 5.325640 2.327690 0.000000 21 C 4.639232 4.967246 5.596516 1.452467 1.452466 22 H 5.612917 5.817470 6.602815 2.073740 2.073739 23 H 4.816599 5.349492 5.640850 2.083368 2.083369 21 22 23 21 C 0.000000 22 H 1.097213 0.000000 23 H 1.097881 1.864851 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): 1.9574796 1.0844298 0.9967997 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 382.3007641889 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.chk" B after Tr= -0.012766 0.000000 -0.007454 Rot= 0.999999 0.000000 0.001650 0.000000 Ang= 0.19 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) = -0.736691530199E-02 A.U. after 18 cycles NFock= 17 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=8.01D-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=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.71D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.09D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.55D-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 -0.001368455 0.005095769 0.003338762 2 6 -0.010138572 0.002752652 -0.011303959 3 6 -0.010138647 -0.002752850 -0.011303633 4 6 -0.001368491 -0.005095741 0.003338526 5 1 0.000799024 -0.000160796 0.000280776 6 1 0.000799010 0.000160926 0.000280857 7 6 0.010702767 -0.007294440 0.009119715 8 1 -0.001153761 0.000728573 -0.000908631 9 6 0.010702835 0.007294855 0.009119493 10 1 -0.001153805 -0.000728732 -0.000908563 11 1 -0.000011979 -0.000075375 0.000065230 12 1 -0.000011963 0.000075303 0.000065224 13 6 0.000692313 0.000110214 0.000138568 14 1 0.000226056 -0.000029814 -0.000024542 15 1 -0.000088473 0.000049977 0.000177358 16 6 0.000692044 -0.000110001 0.000138413 17 1 0.000226052 0.000029708 -0.000024489 18 1 -0.000088267 -0.000050045 0.000177428 19 8 -0.000024012 0.000484783 -0.000691686 20 8 -0.000023674 -0.000484686 -0.000691802 21 6 0.000658909 -0.000000298 -0.000320128 22 1 0.000063228 -0.000000034 -0.000045287 23 1 0.000007862 0.000000050 -0.000017629 ------------------------------------------------------------------- Cartesian Forces: Max 0.011303959 RMS 0.003930893 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 = 0.000015323 at pt 45 Maximum DWI gradient std dev = 0.025465914 at pt 33 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 0.25788 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635231 -0.692479 1.455298 2 6 0 1.004073 -1.349459 0.261088 3 6 0 1.004075 1.349460 0.261086 4 6 0 0.635232 0.692482 1.455297 5 1 0 0.198124 -1.254659 2.275062 6 1 0 0.198125 1.254664 2.275060 7 6 0 -0.559468 -0.714873 -0.937638 8 1 0 -0.287426 -1.399842 -1.721970 9 6 0 -0.559468 0.714871 -0.937640 10 1 0 -0.287425 1.399839 -1.721971 11 1 0 0.872708 2.428529 0.185880 12 1 0 0.872706 -2.428528 0.185884 13 6 0 2.120464 0.771520 -0.578150 14 1 0 2.063276 1.156071 -1.613898 15 1 0 3.089845 1.138492 -0.181099 16 6 0 2.120463 -0.771522 -0.578149 17 1 0 2.063274 -1.156074 -1.613897 18 1 0 3.089843 -1.138495 -0.181097 19 8 0 -1.711362 -1.163431 -0.249260 20 8 0 -1.711362 1.163431 -0.249262 21 6 0 -2.364466 0.000001 0.323185 22 1 0 -3.410022 0.000001 -0.009707 23 1 0 -2.199508 0.000001 1.408637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412021 0.000000 3 C 2.394098 2.698920 0.000000 4 C 1.384962 2.394098 1.412021 0.000000 5 H 1.085874 2.171320 3.389261 2.157415 0.000000 6 H 2.157415 3.389261 2.171320 1.085874 2.509323 7 C 2.674687 2.069856 2.853608 3.022267 3.344661 8 H 3.383295 2.367071 3.627554 3.914606 4.029032 9 C 3.022266 2.853606 2.069858 2.674688 3.843754 10 H 3.914605 3.627552 2.367071 3.383294 4.822696 11 H 3.377648 3.781019 1.089634 2.163717 4.287845 12 H 2.163717 1.089634 3.781019 3.377648 2.489517 13 C 2.912752 2.539528 1.511509 2.519339 3.992695 14 H 3.856995 3.303811 2.162145 3.416750 4.941095 15 H 3.472086 3.276565 2.142539 2.983595 4.485749 16 C 2.519339 1.511509 2.539528 2.912752 3.474136 17 H 3.416750 2.162145 3.303811 3.856995 4.314221 18 H 2.983595 2.142539 3.276565 3.472086 3.795821 19 O 2.938335 2.769232 3.734792 3.443317 3.166490 20 O 3.443316 3.734791 2.769234 2.938336 3.983153 21 C 3.280151 3.629318 3.629320 3.280152 3.457002 22 H 4.357733 4.623700 4.623702 4.357734 4.451186 23 H 2.918468 3.660717 3.660718 2.918469 2.841392 6 7 8 9 10 6 H 0.000000 7 C 3.843755 0.000000 8 H 4.822697 1.076274 0.000000 9 C 3.344662 1.429745 2.271826 0.000000 10 H 4.029031 2.271826 2.799681 1.076274 0.000000 11 H 2.489517 3.632409 4.431954 2.500009 2.458456 12 H 4.287845 2.500007 2.458456 3.632408 4.431953 13 C 3.474136 3.085553 3.438178 2.704530 2.738803 14 H 4.314221 3.291891 3.474215 2.744225 2.365776 15 H 3.795821 4.162307 4.497041 3.750906 3.721363 16 C 3.992695 2.704529 2.738803 3.085552 3.438177 17 H 4.941095 2.744223 2.365775 3.291890 3.474213 18 H 4.485750 3.750905 3.721362 4.162307 4.497040 19 O 3.983154 1.414895 2.062125 2.308408 3.281285 20 O 3.166491 2.308408 3.281285 1.414895 2.062125 21 C 3.457002 2.314895 3.233622 2.314894 3.233622 22 H 4.451187 3.081843 3.826488 3.081843 3.826488 23 H 2.841393 2.950556 3.926362 2.950556 3.926362 11 12 13 14 15 11 H 0.000000 12 H 4.857057 0.000000 13 C 2.210501 3.518658 0.000000 14 H 2.505154 4.184020 1.106311 0.000000 15 H 2.591247 4.215924 1.109963 1.762687 0.000000 16 C 3.518658 2.210501 1.543041 2.188986 2.178417 17 H 4.184019 2.505155 2.188986 2.312146 2.893405 18 H 4.215924 2.591247 2.178418 2.893405 2.276987 19 O 4.446228 2.909850 4.305241 4.635755 5.324949 20 O 2.909852 4.446226 3.865832 4.013749 4.801756 21 C 4.049185 4.049183 4.639208 4.969274 5.594638 22 H 4.927249 4.927247 5.612900 5.819529 6.601046 23 H 4.102608 4.102606 4.817128 5.351966 5.639209 16 17 18 19 20 16 C 0.000000 17 H 1.106311 0.000000 18 H 1.109963 1.762687 0.000000 19 O 3.865831 4.013747 4.801754 0.000000 20 O 4.305240 4.635753 5.324949 2.326862 0.000000 21 C 4.639207 4.969273 5.594637 1.451830 1.451830 22 H 5.612899 5.819528 6.601045 2.072777 2.072776 23 H 4.817128 5.351965 5.639208 2.083382 2.083383 21 22 23 21 C 0.000000 22 H 1.097271 0.000000 23 H 1.097914 1.864683 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): 1.9604783 1.0870511 0.9989916 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 382.4159228409 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.112005924308E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-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=8.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=4.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.66D-08 Max=9.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.39D-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 -0.002607223 0.008976541 0.006241636 2 6 -0.021199153 0.005907745 -0.022591625 3 6 -0.021199138 -0.005907836 -0.022591535 4 6 -0.002607281 -0.008976524 0.006241659 5 1 0.001690354 -0.000392308 0.000634137 6 1 0.001690365 0.000392319 0.000634132 7 6 0.021899730 -0.014010000 0.018816629 8 1 -0.002284390 0.001352742 -0.001988850 9 6 0.021899738 0.014010164 0.018816493 10 1 -0.002284395 -0.001352762 -0.001988876 11 1 0.000001838 -0.000134935 0.000149035 12 1 0.000001856 0.000134931 0.000149039 13 6 0.001431220 0.000198657 0.000264832 14 1 0.000491137 -0.000086840 -0.000078916 15 1 -0.000189111 0.000129831 0.000380100 16 6 0.001431196 -0.000198633 0.000264820 17 1 0.000491142 0.000086816 -0.000078909 18 1 -0.000189108 -0.000129822 0.000380104 19 8 -0.000052899 0.000992626 -0.001417655 20 8 -0.000052759 -0.000992604 -0.001417690 21 6 0.001487919 -0.000000108 -0.000688964 22 1 0.000130566 -0.000000013 -0.000097177 23 1 0.000018395 0.000000014 -0.000032420 ------------------------------------------------------------------- Cartesian Forces: Max 0.022591625 RMS 0.007935221 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 = 0.000013087 at pt 13 Maximum DWI gradient std dev = 0.010874291 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 0.51572 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633751 -0.687454 1.458842 2 6 0 0.991760 -1.346050 0.248067 3 6 0 0.991762 1.346051 0.248065 4 6 0 0.633752 0.687457 1.458841 5 1 0 0.209863 -1.257596 2.279686 6 1 0 0.209864 1.257600 2.279684 7 6 0 -0.546841 -0.722835 -0.926712 8 1 0 -0.302612 -1.391232 -1.736317 9 6 0 -0.546841 0.722833 -0.926713 10 1 0 -0.302611 1.391229 -1.736319 11 1 0 0.872750 2.427831 0.186843 12 1 0 0.872747 -2.427830 0.186847 13 6 0 2.121263 0.771623 -0.577994 14 1 0 2.066709 1.155441 -1.614472 15 1 0 3.088466 1.139462 -0.178385 16 6 0 2.121262 -0.771625 -0.577993 17 1 0 2.066707 -1.155444 -1.614470 18 1 0 3.088464 -1.139465 -0.178384 19 8 0 -1.711370 -1.162992 -0.249870 20 8 0 -1.711370 1.162992 -0.249872 21 6 0 -2.363571 0.000001 0.322786 22 1 0 -3.409102 0.000001 -0.010399 23 1 0 -2.199374 0.000001 1.408410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424043 0.000000 3 C 2.393595 2.692101 0.000000 4 C 1.374910 2.393595 1.424043 0.000000 5 H 1.085600 2.178684 3.393792 2.153299 0.000000 6 H 2.153299 3.393792 2.178684 1.085600 2.515196 7 C 2.661938 2.033665 2.833317 3.012239 3.337597 8 H 3.403105 2.369645 3.620206 3.925144 4.050774 9 C 3.012238 2.833316 2.033667 2.661939 3.843917 10 H 3.925143 3.620204 2.369646 3.403104 4.838098 11 H 3.373440 3.776253 1.090027 2.168871 4.289729 12 H 2.168871 1.090027 3.776253 3.373440 2.487738 13 C 2.913812 2.538246 1.512651 2.523583 3.992181 14 H 3.859389 3.298791 2.158908 3.423102 4.943186 15 H 3.470412 3.279605 2.149582 2.985036 4.480441 16 C 2.523583 1.512651 2.538246 2.913812 3.472167 17 H 3.423102 2.158908 3.298791 3.859389 4.315409 18 H 2.985036 2.149582 3.279605 3.470412 3.787137 19 O 2.940310 2.754699 3.721580 3.441431 3.177851 20 O 3.441430 3.721578 2.754701 2.940311 3.993625 21 C 3.278285 3.616031 3.616033 3.278286 3.468943 22 H 4.356136 4.609365 4.609366 4.356136 4.463512 23 H 2.915773 3.652613 3.652615 2.915774 2.853961 6 7 8 9 10 6 H 0.000000 7 C 3.843917 0.000000 8 H 4.838100 1.077897 0.000000 9 C 3.337598 1.445669 2.276923 0.000000 10 H 4.050774 2.276923 2.782461 1.077897 0.000000 11 H 2.487738 3.630693 4.434552 2.482390 2.480840 12 H 4.289729 2.482388 2.480839 3.630692 4.434551 13 C 3.472167 3.077952 3.448887 2.691238 2.756954 14 H 4.315409 3.291136 3.480527 2.736933 2.384139 15 H 3.787137 4.152541 4.508988 3.734839 3.740313 16 C 3.992182 2.691237 2.756953 3.077951 3.448886 17 H 4.943186 2.736931 2.384138 3.291134 3.480525 18 H 4.480442 3.734838 3.740312 4.152540 4.508987 19 O 3.993626 1.417033 2.060636 2.317452 3.273863 20 O 3.177852 2.317452 3.273863 1.417033 2.060636 21 C 3.468944 2.320398 3.228465 2.320397 3.228465 22 H 4.463513 3.091061 3.816360 3.091061 3.816360 23 H 2.853962 2.950619 3.927154 2.950618 3.927154 11 12 13 14 15 11 H 0.000000 12 H 4.855661 0.000000 13 C 2.210607 3.518561 0.000000 14 H 2.507837 4.184510 1.106607 0.000000 15 H 2.588954 4.215255 1.109267 1.762551 0.000000 16 C 3.518561 2.210607 1.543249 2.188801 2.178859 17 H 4.184509 2.507837 2.188801 2.310885 2.893601 18 H 4.215256 2.588953 2.178859 2.893601 2.278928 19 O 4.445492 2.910017 4.305750 4.638011 5.323986 20 O 2.910019 4.445490 3.866512 4.016973 4.800426 21 C 4.048038 4.048036 4.639024 4.971457 5.592338 22 H 4.926207 4.926205 5.612709 5.821734 6.598861 23 H 4.101770 4.101769 4.817582 5.354653 5.637156 16 17 18 19 20 16 C 0.000000 17 H 1.106607 0.000000 18 H 1.109267 1.762551 0.000000 19 O 3.866511 4.016971 4.800424 0.000000 20 O 4.305749 4.638010 5.323986 2.325983 0.000000 21 C 4.639023 4.971456 5.592337 1.451155 1.451155 22 H 5.612708 5.821733 6.598861 2.071760 2.071760 23 H 4.817582 5.354652 5.637156 2.083408 2.083408 21 22 23 21 C 0.000000 22 H 1.097336 0.000000 23 H 1.097971 1.864527 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): 1.9635040 1.0897698 1.0012134 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 382.5422415885 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.173250154413E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-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=7.94D-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=2.81D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.69D-08 Max=4.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=9.99D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.67D-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 -0.003405309 0.010451687 0.007909916 2 6 -0.030323967 0.008575572 -0.030992655 3 6 -0.030323951 -0.008575648 -0.030992588 4 6 -0.003405354 -0.010451679 0.007909947 5 1 0.002461222 -0.000604684 0.000906782 6 1 0.002461228 0.000604690 0.000906784 7 6 0.030726337 -0.018563392 0.026392831 8 1 -0.003036645 0.001939248 -0.002580434 9 6 0.030726324 0.018563528 0.026392700 10 1 -0.003036647 -0.001939255 -0.002580459 11 1 -0.000031593 -0.000206652 0.000163695 12 1 -0.000031578 0.000206645 0.000163699 13 6 0.001777786 0.000214761 0.000293303 14 1 0.000748144 -0.000140864 -0.000124950 15 1 -0.000339866 0.000227285 0.000612972 16 6 0.001777776 -0.000214750 0.000293296 17 1 0.000748151 0.000140850 -0.000124946 18 1 -0.000339866 -0.000227277 0.000612977 19 8 0.000148075 0.001449694 -0.001981603 20 8 0.000148189 -0.001449682 -0.001981631 21 6 0.002322253 -0.000000078 -0.001007250 22 1 0.000198548 -0.000000009 -0.000147359 23 1 0.000030745 0.000000009 -0.000045029 ------------------------------------------------------------------- Cartesian Forces: Max 0.030992655 RMS 0.010984822 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 = 0.000017666 at pt 28 Maximum DWI gradient std dev = 0.006644964 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 0.77356 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632378 -0.683401 1.461982 2 6 0 0.978934 -1.342399 0.235199 3 6 0 0.978936 1.342400 0.235197 4 6 0 0.632378 0.683404 1.461981 5 1 0 0.222314 -1.260782 2.284313 6 1 0 0.222315 1.260787 2.284311 7 6 0 -0.533973 -0.730352 -0.915601 8 1 0 -0.317086 -1.381816 -1.749032 9 6 0 -0.533973 0.730351 -0.915602 10 1 0 -0.317085 1.381813 -1.749034 11 1 0 0.872401 2.426815 0.187441 12 1 0 0.872399 -2.426814 0.187445 13 6 0 2.121934 0.771696 -0.577889 14 1 0 2.070605 1.154721 -1.615104 15 1 0 3.086538 1.140716 -0.175056 16 6 0 2.121933 -0.771698 -0.577888 17 1 0 2.070603 -1.154724 -1.615103 18 1 0 3.086536 -1.140719 -0.175054 19 8 0 -1.711273 -1.162523 -0.250491 20 8 0 -1.711272 1.162523 -0.250493 21 6 0 -2.362545 0.000001 0.322355 22 1 0 -3.408056 0.000000 -0.011163 23 1 0 -2.199202 0.000001 1.408180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435053 0.000000 3 C 2.393528 2.684799 0.000000 4 C 1.366806 2.393528 1.435053 0.000000 5 H 1.085241 2.185864 3.398221 2.150405 0.000000 6 H 2.150405 3.398221 2.185864 1.085241 2.521569 7 C 2.648675 1.996955 2.812389 3.001996 3.330582 8 H 3.420509 2.370315 3.610844 3.934111 4.071053 9 C 3.001995 2.812387 1.996957 2.648676 3.843961 10 H 3.934109 3.610842 2.370316 3.420508 4.852025 11 H 3.369794 3.771022 1.090682 2.172912 4.291603 12 H 2.172912 1.090682 3.771022 3.369794 2.485779 13 C 2.914990 2.537117 1.514350 2.527379 3.991457 14 H 3.862079 3.294082 2.156520 3.429153 4.945330 15 H 3.468458 3.282706 2.156611 2.985285 4.474312 16 C 2.527379 1.514350 2.537117 2.914990 3.469863 17 H 3.429153 2.156520 3.294082 3.862079 4.316580 18 H 2.985285 2.156611 3.282707 3.468458 3.777125 19 O 2.941907 2.739610 3.707796 3.439870 3.189615 20 O 3.439870 3.707795 2.739612 2.941908 4.004548 21 C 3.276484 3.602099 3.602100 3.276485 3.481429 22 H 4.354572 4.594389 4.594391 4.354573 4.476424 23 H 2.913379 3.643964 3.643966 2.913380 2.867216 6 7 8 9 10 6 H 0.000000 7 C 3.843962 0.000000 8 H 4.852026 1.079839 0.000000 9 C 3.330582 1.460703 2.280985 0.000000 10 H 4.071053 2.280985 2.763629 1.079839 0.000000 11 H 2.485779 3.627988 4.435141 2.464261 2.501367 12 H 4.291603 2.464259 2.501367 3.627986 4.435140 13 C 3.469863 3.069860 3.458035 2.677611 2.773560 14 H 4.316580 3.290384 3.486119 2.730058 2.402201 15 H 3.777125 4.142149 4.519427 3.718186 3.757683 16 C 3.991457 2.677610 2.773560 3.069859 3.458034 17 H 4.945330 2.730056 2.402200 3.290383 3.486117 18 H 4.474312 3.718185 3.757683 4.142149 4.519427 19 O 4.004549 1.419570 2.058512 2.326237 3.265431 20 O 3.189616 2.326237 3.265431 1.419570 2.058512 21 C 3.481430 2.325860 3.222416 2.325860 3.222416 22 H 4.476425 3.100287 3.805746 3.100286 3.805746 23 H 2.867217 2.950655 3.926802 2.950655 3.926802 11 12 13 14 15 11 H 0.000000 12 H 4.853629 0.000000 13 C 2.210538 3.518174 0.000000 14 H 2.510594 4.184767 1.106868 0.000000 15 H 2.586089 4.214391 1.108563 1.762401 0.000000 16 C 3.518174 2.210538 1.543395 2.188502 2.179464 17 H 4.184767 2.510594 2.188502 2.309445 2.893943 18 H 4.214391 2.586089 2.179464 2.893943 2.281434 19 O 4.444154 2.909567 4.306027 4.640516 5.322555 20 O 2.909569 4.444152 3.866963 4.020550 4.798453 21 C 4.046295 4.046293 4.638589 4.973926 5.589378 22 H 4.924549 4.924547 5.612262 5.824236 6.596048 23 H 4.100534 4.100532 4.817905 5.357693 5.634440 16 17 18 19 20 16 C 0.000000 17 H 1.106868 0.000000 18 H 1.108563 1.762401 0.000000 19 O 3.866962 4.020548 4.798452 0.000000 20 O 4.306026 4.640514 5.322554 2.325046 0.000000 21 C 4.638588 4.973925 5.589378 1.450437 1.450437 22 H 5.612261 5.824235 6.596047 2.070703 2.070703 23 H 4.817904 5.357692 5.634440 2.083441 2.083441 21 22 23 21 C 0.000000 22 H 1.097419 0.000000 23 H 1.098042 1.864366 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): 1.9668158 1.0926860 1.0035396 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 382.6918660144 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.250423452964E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-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=6.11D-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=5.28D-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 -0.003723672 0.009910094 0.008212662 2 6 -0.037035738 0.010710573 -0.036078555 3 6 -0.037035733 -0.010710647 -0.036078501 4 6 -0.003723705 -0.009910090 0.008212695 5 1 0.003053962 -0.000770624 0.001065309 6 1 0.003053968 0.000770626 0.001065311 7 6 0.036731882 -0.020584809 0.031575546 8 1 -0.003346114 0.002415263 -0.002669288 9 6 0.036731874 0.020584937 0.031575422 10 1 -0.003346118 -0.002415267 -0.002669310 11 1 -0.000139964 -0.000308748 0.000091107 12 1 -0.000139951 0.000308743 0.000091111 13 6 0.001672146 0.000167252 0.000204987 14 1 0.000990342 -0.000179509 -0.000156086 15 1 -0.000536750 0.000331354 0.000875299 16 6 0.001672142 -0.000167247 0.000204983 17 1 0.000990349 0.000179499 -0.000156084 18 1 -0.000536751 -0.000331346 0.000875305 19 8 0.000623629 0.001819188 -0.002363636 20 8 0.000623722 -0.001819181 -0.002363658 21 6 0.003111380 -0.000000059 -0.001268988 22 1 0.000263902 -0.000000006 -0.000190433 23 1 0.000045197 0.000000006 -0.000055198 ------------------------------------------------------------------- Cartesian Forces: Max 0.037035738 RMS 0.012958030 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 = 0.000015458 at pt 45 Maximum DWI gradient std dev = 0.004611827 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.03139 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631115 -0.680223 1.464686 2 6 0 0.965621 -1.338505 0.222515 3 6 0 0.965623 1.338506 0.222513 4 6 0 0.631116 0.680226 1.464685 5 1 0 0.235441 -1.264184 2.288849 6 1 0 0.235443 1.264189 2.288847 7 6 0 -0.520913 -0.737365 -0.904317 8 1 0 -0.330472 -1.371736 -1.759869 9 6 0 -0.520913 0.737363 -0.904318 10 1 0 -0.330471 1.371733 -1.759870 11 1 0 0.871525 2.425447 0.187545 12 1 0 0.871523 -2.425447 0.187549 13 6 0 2.122431 0.771739 -0.577841 14 1 0 2.075009 1.153963 -1.615767 15 1 0 3.083972 1.142241 -0.171002 16 6 0 2.122430 -0.771741 -0.577841 17 1 0 2.075008 -1.153967 -1.615765 18 1 0 3.083971 -1.142244 -0.171001 19 8 0 -1.711036 -1.162024 -0.251120 20 8 0 -1.711035 1.162024 -0.251122 21 6 0 -2.361375 0.000001 0.321892 22 1 0 -3.406872 0.000000 -0.012001 23 1 0 -2.198988 0.000001 1.407941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445067 0.000000 3 C 2.393774 2.677011 0.000000 4 C 1.360448 2.393774 1.445067 0.000000 5 H 1.084811 2.192812 3.402486 2.148613 0.000000 6 H 2.148613 3.402486 2.192812 1.084811 2.528373 7 C 2.634883 1.959822 2.790838 2.991471 3.323540 8 H 3.435199 2.368713 3.599321 3.941185 4.089491 9 C 2.991471 2.790836 1.959824 2.634883 3.843772 10 H 3.941184 3.599319 2.368714 3.435198 4.864201 11 H 3.366611 3.765291 1.091567 2.175932 4.293421 12 H 2.175932 1.091567 3.765291 3.366611 2.483665 13 C 2.916184 2.536121 1.516574 2.530673 3.990442 14 H 3.865004 3.289745 2.155010 3.434885 4.947471 15 H 3.466029 3.285783 2.163511 2.984197 4.467201 16 C 2.530673 1.516575 2.536121 2.916185 3.467151 17 H 3.434885 2.155010 3.289745 3.865004 4.317657 18 H 2.984197 2.163511 3.285784 3.466029 3.765614 19 O 2.943092 2.723961 3.693437 3.438538 3.201664 20 O 3.438537 3.693436 2.723963 2.943093 4.015808 21 C 3.274703 3.587531 3.587532 3.274704 3.494358 22 H 4.353004 4.578786 4.578788 4.353005 4.489824 23 H 2.911256 3.634775 3.634776 2.911257 2.881078 6 7 8 9 10 6 H 0.000000 7 C 3.843773 0.000000 8 H 4.864202 1.081972 0.000000 9 C 3.323541 1.474728 2.283973 0.000000 10 H 4.089491 2.283974 2.743469 1.081972 0.000000 11 H 2.483665 3.624145 4.433488 2.445542 2.519431 12 H 4.293421 2.445540 2.519431 3.624144 4.433487 13 C 3.467151 3.061249 3.465314 2.663651 2.788174 14 H 4.317657 3.289695 3.490883 2.723697 2.419612 15 H 3.765614 4.131085 4.528024 3.700929 3.773008 16 C 3.990442 2.663650 2.788173 3.061249 3.465313 17 H 4.947471 2.723696 2.419611 3.289694 3.490881 18 H 4.467201 3.700927 3.773007 4.131085 4.528023 19 O 4.015809 1.422461 2.055787 2.334680 3.256104 20 O 3.201665 2.334681 3.256104 1.422461 2.055787 21 C 3.494360 2.331223 3.215581 2.331222 3.215581 22 H 4.489825 3.109452 3.794857 3.109452 3.794857 23 H 2.881080 2.950624 3.925307 2.950624 3.925307 11 12 13 14 15 11 H 0.000000 12 H 4.850894 0.000000 13 C 2.210279 3.517469 0.000000 14 H 2.513360 4.184794 1.107083 0.000000 15 H 2.582653 4.213299 1.107859 1.762239 0.000000 16 C 3.517469 2.210279 1.543480 2.188121 2.180231 17 H 4.184794 2.513360 2.188121 2.307930 2.894464 18 H 4.213300 2.582652 2.180231 2.894464 2.284486 19 O 4.442071 2.908311 4.306002 4.643296 5.320541 20 O 2.908313 4.442070 3.867109 4.024482 4.795718 21 C 4.043821 4.043819 4.637847 4.976712 5.585648 22 H 4.922122 4.922120 5.611501 5.827067 6.592499 23 H 4.098805 4.098804 4.818047 5.361109 5.630937 16 17 18 19 20 16 C 0.000000 17 H 1.107083 0.000000 18 H 1.107859 1.762239 0.000000 19 O 3.867108 4.024481 4.795716 0.000000 20 O 4.306001 4.643295 5.320541 2.324048 0.000000 21 C 4.637846 4.976711 5.585648 1.449685 1.449684 22 H 5.611500 5.827066 6.592498 2.069623 2.069623 23 H 4.818046 5.361108 5.630936 2.083479 2.083479 21 22 23 21 C 0.000000 22 H 1.097518 0.000000 23 H 1.098122 1.864193 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): 1.9704974 1.0958309 1.0059974 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 382.8695326668 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.337356225947E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-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=5.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.82D-07 Max=9.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.28D-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=3.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003718262 0.008409610 0.007611170 2 6 -0.041695290 0.012342723 -0.038688586 3 6 -0.041695302 -0.012342799 -0.038688547 4 6 -0.003718286 -0.008409609 0.007611204 5 1 0.003491421 -0.000890337 0.001127664 6 1 0.003491426 0.000890336 0.001127667 7 6 0.040436877 -0.020813068 0.034868701 8 1 -0.003308135 0.002754506 -0.002429640 9 6 0.040436882 0.020813195 0.034868594 10 1 -0.003308142 -0.002754511 -0.002429659 11 1 -0.000302967 -0.000422622 -0.000042377 12 1 -0.000302954 0.000422618 -0.000042372 13 6 0.001220653 0.000088041 0.000056201 14 1 0.001209602 -0.000197681 -0.000171041 15 1 -0.000757817 0.000427721 0.001148735 16 6 0.001220653 -0.000088039 0.000056199 17 1 0.001209610 0.000197673 -0.000171039 18 1 -0.000757818 -0.000427714 0.001148741 19 8 0.001312967 0.002105656 -0.002597129 20 8 0.001313045 -0.002105652 -0.002597145 21 6 0.003835616 -0.000000047 -0.001477552 22 1 0.000324541 -0.000000005 -0.000226287 23 1 0.000061680 0.000000005 -0.000063503 ------------------------------------------------------------------- Cartesian Forces: Max 0.041695302 RMS 0.014121396 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 = 0.000011431 at pt 45 Maximum DWI gradient std dev = 0.003375083 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.28922 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629962 -0.677776 1.466948 2 6 0 0.951868 -1.334392 0.210029 3 6 0 0.951870 1.334392 0.210027 4 6 0 0.629963 0.677778 1.466947 5 1 0 0.249223 -1.267764 2.293213 6 1 0 0.249224 1.267769 2.293211 7 6 0 -0.507723 -0.743854 -0.892881 8 1 0 -0.342475 -1.361160 -1.768736 9 6 0 -0.507723 0.743852 -0.892883 10 1 0 -0.342474 1.361157 -1.768738 11 1 0 0.870020 2.423722 0.187075 12 1 0 0.870017 -2.423722 0.187079 13 6 0 2.122716 0.771752 -0.577847 14 1 0 2.079938 1.153220 -1.616422 15 1 0 3.080706 1.144015 -0.166154 16 6 0 2.122715 -0.771754 -0.577846 17 1 0 2.079936 -1.153223 -1.616421 18 1 0 3.080704 -1.144018 -0.166152 19 8 0 -1.710630 -1.161495 -0.251754 20 8 0 -1.710629 1.161495 -0.251756 21 6 0 -2.360055 0.000001 0.321397 22 1 0 -3.405536 0.000000 -0.012914 23 1 0 -2.198720 0.000001 1.407689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454172 0.000000 3 C 2.394221 2.668784 0.000000 4 C 1.355554 2.394221 1.454171 0.000000 5 H 1.084325 2.199501 3.406552 2.147746 0.000000 6 H 2.147746 3.406552 2.199501 1.084325 2.535533 7 C 2.620590 1.922383 2.768741 2.980631 3.316421 8 H 3.447072 2.364647 3.585643 3.946207 4.105881 9 C 2.980630 2.768740 1.922385 2.620590 3.843276 10 H 3.946206 3.585642 2.364647 3.447071 4.874502 11 H 3.363777 3.759075 1.092642 2.178077 4.295146 12 H 2.178077 1.092642 3.759076 3.363777 2.481415 13 C 2.917299 2.535246 1.519273 2.533442 3.989058 14 H 3.868094 3.285830 2.154362 3.440297 4.949538 15 H 3.462959 3.288763 2.170183 2.981700 4.458975 16 C 2.533442 1.519273 2.535246 2.917299 3.463954 17 H 3.440297 2.154363 3.285830 3.868094 4.318549 18 H 2.981700 2.170183 3.288763 3.462959 3.752476 19 O 2.943856 2.707773 3.678533 3.437330 3.213902 20 O 3.437329 3.678531 2.707774 2.943857 4.027305 21 C 3.272899 3.572372 3.572374 3.272900 3.507651 22 H 4.351393 4.562596 4.562598 4.351394 4.503633 23 H 2.909353 3.625080 3.625081 2.909354 2.895481 6 7 8 9 10 6 H 0.000000 7 C 3.843277 0.000000 8 H 4.874504 1.084202 0.000000 9 C 3.316421 1.487705 2.285935 0.000000 10 H 4.105881 2.285935 2.722317 1.084202 0.000000 11 H 2.481416 3.619118 4.429523 2.426200 2.534638 12 H 4.295146 2.426199 2.534638 3.619117 4.429522 13 C 3.463954 3.052133 3.470547 2.649384 2.800497 14 H 4.318549 3.289132 3.494766 2.717918 2.436087 15 H 3.752476 4.119345 4.534571 3.683081 3.785973 16 C 3.989058 2.649383 2.800497 3.052133 3.470546 17 H 4.949538 2.717917 2.436086 3.289131 3.494765 18 H 4.458975 3.683080 3.785972 4.119345 4.534571 19 O 4.027306 1.425641 2.052547 2.342729 3.246054 20 O 3.213903 2.342729 3.246053 1.425641 2.052547 21 C 3.507652 2.336434 3.208121 2.336434 3.208121 22 H 4.503634 3.118490 3.783915 3.118490 3.783915 23 H 2.895482 2.950494 3.922764 2.950494 3.922764 11 12 13 14 15 11 H 0.000000 12 H 4.847444 0.000000 13 C 2.209832 3.516450 0.000000 14 H 2.516084 4.184619 1.107243 0.000000 15 H 2.578673 4.211966 1.107166 1.762073 0.000000 16 C 3.516449 2.209832 1.543506 2.187692 2.181148 17 H 4.184619 2.516085 2.187692 2.306443 2.895189 18 H 4.211967 2.578673 2.181148 2.895189 2.288032 19 O 4.439156 2.906119 4.305615 4.646356 5.317856 20 O 2.906121 4.439154 3.866881 4.028744 4.792132 21 C 4.040526 4.040524 4.636752 4.979818 5.581071 22 H 4.918821 4.918819 5.610376 5.830230 6.588140 23 H 4.096521 4.096520 4.817962 5.364893 5.626552 16 17 18 19 20 16 C 0.000000 17 H 1.107243 0.000000 18 H 1.107166 1.762073 0.000000 19 O 3.866880 4.028743 4.792130 0.000000 20 O 4.305614 4.646355 5.317856 2.322990 0.000000 21 C 4.636752 4.979817 5.581070 1.448905 1.448905 22 H 5.610375 5.830229 6.588139 2.068532 2.068532 23 H 4.817962 5.364892 5.626551 2.083520 2.083520 21 22 23 21 C 0.000000 22 H 1.097632 0.000000 23 H 1.098207 1.864005 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): 1.9745929 1.0992218 1.0086047 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 383.0781057327 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.429658845454E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-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=3.74D-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=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.75D-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 -0.003529861 0.006709340 0.006542488 2 6 -0.044685610 0.013483522 -0.039618796 3 6 -0.044685648 -0.013483602 -0.039618775 4 6 -0.003529879 -0.006709344 0.006542521 5 1 0.003806821 -0.000969327 0.001118197 6 1 0.003806827 0.000969324 0.001118200 7 6 0.042369403 -0.019978410 0.036736872 8 1 -0.003034309 0.002960745 -0.002018933 9 6 0.042369429 0.019978538 0.036736786 10 1 -0.003034317 -0.002960749 -0.002018950 11 1 -0.000494953 -0.000529787 -0.000206449 12 1 -0.000494941 0.000529783 -0.000206444 13 6 0.000535270 0.000000526 -0.000100154 14 1 0.001398304 -0.000194856 -0.000169416 15 1 -0.000984244 0.000507019 0.001415672 16 6 0.000535274 -0.000000527 -0.000100154 17 1 0.001398311 0.000194850 -0.000169415 18 1 -0.000984245 -0.000507012 0.001415678 19 8 0.002146386 0.002321421 -0.002718043 20 8 0.002146451 -0.002321418 -0.002718054 21 6 0.004485268 -0.000000036 -0.001636533 22 1 0.000380084 -0.000000003 -0.000256073 23 1 0.000080179 0.000000004 -0.000070226 ------------------------------------------------------------------- Cartesian Forces: Max 0.044685648 RMS 0.014710916 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 = 0.000008363 at pt 45 Maximum DWI gradient std dev = 0.002543457 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.54706 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628912 -0.675908 1.468786 2 6 0 0.937735 -1.330094 0.197747 3 6 0 0.937737 1.330095 0.197745 4 6 0 0.628913 0.675911 1.468785 5 1 0 0.263658 -1.271486 2.297337 6 1 0 0.263659 1.271491 2.297335 7 6 0 -0.494471 -0.749828 -0.881322 8 1 0 -0.352906 -1.350253 -1.775678 9 6 0 -0.494471 0.749826 -0.881323 10 1 0 -0.352905 1.350250 -1.775679 11 1 0 0.867821 2.421664 0.185994 12 1 0 0.867818 -2.421664 0.185998 13 6 0 2.122756 0.771738 -0.577898 14 1 0 2.085384 1.152540 -1.617032 15 1 0 3.076696 1.146001 -0.160464 16 6 0 2.122755 -0.771740 -0.577897 17 1 0 2.085382 -1.152544 -1.617031 18 1 0 3.076694 -1.146004 -0.160463 19 8 0 -1.710028 -1.160936 -0.252390 20 8 0 -1.710028 1.160936 -0.252392 21 6 0 -2.358576 0.000001 0.320872 22 1 0 -3.404038 0.000000 -0.013906 23 1 0 -2.198387 0.000002 1.407421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462488 0.000000 3 C 2.394779 2.660188 0.000000 4 C 1.351820 2.394779 1.462488 0.000000 5 H 1.083799 2.205922 3.410409 2.147619 0.000000 6 H 2.147619 3.410409 2.205922 1.083799 2.542977 7 C 2.605852 1.884758 2.746212 2.969466 3.309193 8 H 3.456191 2.358085 3.569933 3.949158 4.120171 9 C 2.969465 2.746211 1.884760 2.605852 3.842440 10 H 3.949157 3.569931 2.358086 3.456191 4.882942 11 H 3.361189 3.752428 1.093870 2.179515 4.296760 12 H 2.179515 1.093870 3.752428 3.361189 2.479046 13 C 2.918247 2.534482 1.522385 2.535678 3.987228 14 H 3.871280 3.282376 2.154539 3.445396 4.951452 15 H 3.459112 3.291582 2.176545 2.977764 4.449519 16 C 2.535678 1.522385 2.534482 2.918247 3.460197 17 H 3.445396 2.154539 3.282376 3.871280 4.319156 18 H 2.977764 2.176545 3.291582 3.459112 3.737606 19 O 2.944205 2.691076 3.663130 3.436147 3.226262 20 O 3.436146 3.663128 2.691077 2.944206 4.038965 21 C 3.271031 3.556680 3.556682 3.271032 3.521250 22 H 4.349703 4.545870 4.545872 4.349704 4.517799 23 H 2.907618 3.614931 3.614932 2.907618 2.910377 6 7 8 9 10 6 H 0.000000 7 C 3.842441 0.000000 8 H 4.882943 1.086473 0.000000 9 C 3.309194 1.499654 2.286972 0.000000 10 H 4.120170 2.286973 2.700503 1.086473 0.000000 11 H 2.479047 3.612944 4.423312 2.406252 2.546814 12 H 4.296760 2.406250 2.546814 3.612943 4.423311 13 C 3.460197 3.042549 3.473676 2.634848 2.810384 14 H 4.319156 3.288757 3.497771 2.712765 2.451430 15 H 3.737606 4.106949 4.538983 3.664672 3.796419 16 C 3.987229 2.634847 2.810383 3.042549 3.473675 17 H 4.951452 2.712763 2.451429 3.288756 3.497769 18 H 4.449519 3.664670 3.796418 4.106949 4.538982 19 O 4.038966 1.429037 2.048908 2.350351 3.235468 20 O 3.226263 2.350351 3.235467 1.429037 2.048908 21 C 3.521251 2.341453 3.200221 2.341452 3.200221 22 H 4.517801 3.127337 3.773119 3.127336 3.773119 23 H 2.910378 2.950240 3.919324 2.950240 3.919324 11 12 13 14 15 11 H 0.000000 12 H 4.843329 0.000000 13 C 2.209220 3.515142 0.000000 14 H 2.518738 4.184295 1.107343 0.000000 15 H 2.574195 4.210393 1.106492 1.761912 0.000000 16 C 3.515142 2.209220 1.543478 2.187248 2.182197 17 H 4.184294 2.518738 2.187248 2.305084 2.896135 18 H 4.210393 2.574194 2.182197 2.896135 2.292004 19 O 4.435371 2.902914 4.304814 4.649685 5.314427 20 O 2.902916 4.435369 3.866221 4.033294 4.787630 21 C 4.036370 4.036368 4.635267 4.983231 5.575587 22 H 4.914589 4.914588 5.608843 5.833705 6.582910 23 H 4.093649 4.093647 4.817608 5.369018 5.621216 16 17 18 19 20 16 C 0.000000 17 H 1.107343 0.000000 18 H 1.106491 1.761912 0.000000 19 O 3.866220 4.033293 4.787628 0.000000 20 O 4.304813 4.649684 5.314427 2.321873 0.000000 21 C 4.635266 4.983230 5.575587 1.448108 1.448108 22 H 5.608842 5.833703 6.582909 2.067442 2.067442 23 H 4.817607 5.369017 5.621216 2.083565 2.083565 21 22 23 21 C 0.000000 22 H 1.097755 0.000000 23 H 1.098294 1.863803 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): 1.9791123 1.1028672 1.0113724 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 383.3188894435 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.524203640815E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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=3.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.56D-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 -0.003242216 0.005165162 0.005280840 2 6 -0.046268846 0.014143824 -0.039363249 3 6 -0.046268915 -0.014143912 -0.039363250 4 6 -0.003242227 -0.005165170 0.005280870 5 1 0.004025397 -0.001013521 0.001056874 6 1 0.004025403 0.001013516 0.001056877 7 6 0.042888268 -0.018546910 0.037475174 8 1 -0.002617168 0.003050013 -0.001545560 9 6 0.042888321 0.018547042 0.037475114 10 1 -0.002617178 -0.003050017 -0.001545574 11 1 -0.000695349 -0.000617762 -0.000376989 12 1 -0.000695337 0.000617758 -0.000376984 13 6 -0.000295853 -0.000081937 -0.000231618 14 1 0.001551419 -0.000173343 -0.000151925 15 1 -0.001202852 0.000564456 0.001663011 16 6 -0.000295846 0.000081936 -0.000231616 17 1 0.001551425 0.000173337 -0.000151924 18 1 -0.001202853 -0.000564449 0.001663017 19 8 0.003063087 0.002474676 -0.002753041 20 8 0.003063139 -0.002474675 -0.002753048 21 6 0.005057013 -0.000000026 -0.001750407 22 1 0.000430563 -0.000000002 -0.000280930 23 1 0.000100605 0.000000003 -0.000075664 ------------------------------------------------------------------- Cartesian Forces: Max 0.046268915 RMS 0.014867301 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 = 0.000006538 at pt 45 Maximum DWI gradient std dev = 0.002017420 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.80490 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627960 -0.674485 1.470224 2 6 0 0.923277 -1.325655 0.185670 3 6 0 0.923279 1.325655 0.185669 4 6 0 0.627961 0.674488 1.470223 5 1 0 0.278774 -1.275326 2.301174 6 1 0 0.278776 1.275330 2.301173 7 6 0 -0.481219 -0.755313 -0.869667 8 1 0 -0.361668 -1.339149 -1.780827 9 6 0 -0.481219 0.755311 -0.869669 10 1 0 -0.361668 1.339146 -1.780829 11 1 0 0.864886 2.419316 0.184298 12 1 0 0.864883 -2.419316 0.184302 13 6 0 2.122524 0.771700 -0.577983 14 1 0 2.091337 1.151969 -1.617557 15 1 0 3.071904 1.148161 -0.153898 16 6 0 2.122523 -0.771702 -0.577982 17 1 0 2.091335 -1.151972 -1.617555 18 1 0 3.071902 -1.148164 -0.153897 19 8 0 -1.709208 -1.160348 -0.253028 20 8 0 -1.709207 1.160348 -0.253030 21 6 0 -2.356928 0.000001 0.320316 22 1 0 -3.402360 0.000000 -0.014984 23 1 0 -2.197974 0.000002 1.407135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470140 0.000000 3 C 2.395382 2.651310 0.000000 4 C 1.348973 2.395382 1.470140 0.000000 5 H 1.083245 2.212075 3.414067 2.148066 0.000000 6 H 2.148066 3.414067 2.212074 1.083245 2.550656 7 C 2.590734 1.847062 2.723376 2.957989 3.301854 8 H 3.462727 2.349123 3.552376 3.950117 4.132430 9 C 2.957988 2.723374 1.847064 2.590735 3.841266 10 H 3.950116 3.552374 2.349124 3.462727 4.889620 11 H 3.358771 3.745426 1.095220 2.180404 4.298264 12 H 2.180404 1.095220 3.745426 3.358771 2.476567 13 C 2.918960 2.533823 1.525850 2.537384 3.984881 14 H 3.874506 3.279422 2.155492 3.450194 4.953140 15 H 3.454370 3.294187 2.182521 2.972371 4.438721 16 C 2.537384 1.525850 2.533823 2.918960 3.455805 17 H 3.450194 2.155492 3.279422 3.874506 4.319379 18 H 2.972371 2.182521 3.294187 3.454370 3.720901 19 O 2.944149 2.673903 3.647280 3.434905 3.238710 20 O 3.434904 3.647278 2.673905 2.944150 4.050745 21 C 3.269064 3.540514 3.540516 3.269065 3.535136 22 H 4.347902 4.528659 4.528661 4.347903 4.532306 23 H 2.905996 3.604379 3.604380 2.905997 2.925756 6 7 8 9 10 6 H 0.000000 7 C 3.841266 0.000000 8 H 4.889621 1.088747 0.000000 9 C 3.301855 1.510624 2.287196 0.000000 10 H 4.132430 2.287196 2.678294 1.088747 0.000000 11 H 2.476567 3.605705 4.414998 2.385740 2.555959 12 H 4.298264 2.385739 2.555958 3.605704 4.414997 13 C 3.455805 3.032544 3.474727 2.620081 2.817808 14 H 4.319379 3.288632 3.499937 2.708268 2.465547 15 H 3.720901 4.093925 4.541258 3.645729 3.804312 16 C 3.984881 2.620080 2.817807 3.032544 3.474727 17 H 4.953140 2.708267 2.465546 3.288631 3.499935 18 H 4.438721 3.645728 3.804312 4.093924 4.541258 19 O 4.050747 1.432569 2.044995 2.357531 3.224517 20 O 3.238711 2.357531 3.224517 1.432569 2.044995 21 C 3.535137 2.346241 3.192051 2.346240 3.192051 22 H 4.532307 3.135928 3.762622 3.135928 3.762623 23 H 2.925757 2.949843 3.915155 2.949843 3.915155 11 12 13 14 15 11 H 0.000000 12 H 4.838631 0.000000 13 C 2.208475 3.513591 0.000000 14 H 2.521315 4.183892 1.107380 0.000000 15 H 2.569268 4.208587 1.105845 1.761767 0.000000 16 C 3.513591 2.208475 1.543403 2.186824 2.183357 17 H 4.183892 2.521316 2.186824 2.303941 2.897312 18 H 4.208588 2.569268 2.183357 2.897312 2.296325 19 O 4.430712 2.898655 4.303554 4.653266 5.310185 20 O 2.898657 4.430710 3.865075 4.038086 4.782154 21 C 4.031337 4.031335 4.633353 4.986927 5.569145 22 H 4.909398 4.909396 5.606856 5.837463 6.576751 23 H 4.090174 4.090172 4.816940 5.373450 5.614864 16 17 18 19 20 16 C 0.000000 17 H 1.107380 0.000000 18 H 1.105845 1.761767 0.000000 19 O 3.865074 4.038085 4.782153 0.000000 20 O 4.303553 4.653265 5.310185 2.320696 0.000000 21 C 4.633352 4.986926 5.569144 1.447299 1.447299 22 H 5.606855 5.837462 6.576750 2.066359 2.066358 23 H 4.816940 5.373450 5.614864 2.083613 2.083613 21 22 23 21 C 0.000000 22 H 1.097885 0.000000 23 H 1.098381 1.863590 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): 1.9840418 1.1067715 1.0143082 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 383.5922442665 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.618562552672E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.06D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.81D-09 Max=5.56D-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 -0.002897316 0.003889035 0.003979897 2 6 -0.046595443 0.014330472 -0.038183048 3 6 -0.046595546 -0.014330566 -0.038183075 4 6 -0.002897323 -0.003889049 0.003979925 5 1 0.004162921 -0.001027976 0.000958972 6 1 0.004162926 0.001027971 0.000958974 7 6 0.042205554 -0.016775727 0.037240934 8 1 -0.002127509 0.003041371 -0.001078494 9 6 0.042205634 0.016775866 0.037240903 10 1 -0.002127518 -0.003041375 -0.001078506 11 1 -0.000888444 -0.000678510 -0.000536553 12 1 -0.000888431 0.000678507 -0.000536548 13 6 -0.001205646 -0.000152368 -0.000320396 14 1 0.001665627 -0.000136556 -0.000119990 15 1 -0.001404159 0.000597929 0.001881094 16 6 -0.001205634 0.000152364 -0.000320391 17 1 0.001665632 0.000136551 -0.000119989 18 1 -0.001404158 -0.000597922 0.001881098 19 8 0.004010281 0.002568692 -0.002719807 20 8 0.004010326 -0.002568690 -0.002719810 21 6 0.005549575 -0.000000019 -0.001823592 22 1 0.000475902 -0.000000002 -0.000301586 23 1 0.000122748 0.000000002 -0.000080013 ------------------------------------------------------------------- Cartesian Forces: Max 0.046595546 RMS 0.014662168 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= -0.0010626555 Current lowest Hessian eigenvalue = 0.0005782275 Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005585 at pt 67 Maximum DWI gradient std dev = 0.001685823 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.06274 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627102 -0.673395 1.471286 2 6 0 0.908545 -1.321120 0.173801 3 6 0 0.908547 1.321120 0.173799 4 6 0 0.627102 0.673398 1.471285 5 1 0 0.294645 -1.279269 2.304691 6 1 0 0.294646 1.279274 2.304689 7 6 0 -0.468030 -0.760335 -0.857946 8 1 0 -0.368744 -1.327933 -1.784373 9 6 0 -0.468030 0.760334 -0.857948 10 1 0 -0.368743 1.327930 -1.784375 11 1 0 0.861181 2.416730 0.181997 12 1 0 0.861179 -2.416730 0.182001 13 6 0 2.121991 0.771642 -0.578091 14 1 0 2.097793 1.151547 -1.617953 15 1 0 3.066283 1.150457 -0.146408 16 6 0 2.121989 -0.771644 -0.578090 17 1 0 2.097791 -1.151550 -1.617952 18 1 0 3.066281 -1.150460 -0.146406 19 8 0 -1.708141 -1.159730 -0.253666 20 8 0 -1.708141 1.159730 -0.253668 21 6 0 -2.355097 0.000001 0.319730 22 1 0 -3.400479 0.000000 -0.016159 23 1 0 -2.197463 0.000002 1.406828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477236 0.000000 3 C 2.395992 2.642240 0.000000 4 C 1.346793 2.395992 1.477236 0.000000 5 H 1.082670 2.217953 3.417543 2.148953 0.000000 6 H 2.148953 3.417543 2.217953 1.082670 2.558543 7 C 2.575305 1.809403 2.700356 2.946222 3.294425 8 H 3.466907 2.337939 3.533185 3.949221 4.142813 9 C 2.946221 2.700354 1.809405 2.575305 3.839783 10 H 3.949220 3.533183 2.337940 3.466907 4.894694 11 H 3.356477 3.738159 1.096664 2.180887 4.299675 12 H 2.180887 1.096664 3.738159 3.356477 2.473983 13 C 2.919378 2.533267 1.529611 2.538560 3.981942 14 H 3.877724 3.277007 2.157183 3.454700 4.954528 15 H 3.448619 3.296522 2.188031 2.965488 4.426446 16 C 2.538560 1.529611 2.533267 2.919379 3.450695 17 H 3.454700 2.157183 3.277007 3.877724 4.319117 18 H 2.965488 2.188031 3.296522 3.448619 3.702221 19 O 2.943695 2.656280 3.631034 3.433537 3.251251 20 O 3.433536 3.631032 2.656282 2.943696 4.062643 21 C 3.266963 3.523920 3.523922 3.266964 3.549328 22 H 4.345959 4.511002 4.511003 4.345960 4.547177 23 H 2.904442 3.593467 3.593468 2.904443 2.941648 6 7 8 9 10 6 H 0.000000 7 C 3.839784 0.000000 8 H 4.894695 1.091005 0.000000 9 C 3.294426 1.520669 2.286696 0.000000 10 H 4.142813 2.286696 2.655863 1.091005 0.000000 11 H 2.473983 3.597503 4.404751 2.364727 2.562190 12 H 4.299675 2.364726 2.562190 3.597502 4.404750 13 C 3.450695 3.022165 3.473772 2.605121 2.822824 14 H 4.319117 3.288822 3.501331 2.704460 2.478429 15 H 3.702221 4.080291 4.541449 3.626272 3.809703 16 C 3.981942 2.605120 2.822823 3.022164 3.473771 17 H 4.954528 2.704459 2.478428 3.288821 3.501330 18 H 4.426447 3.626271 3.809702 4.080291 4.541448 19 O 4.062644 1.436157 2.040917 2.364250 3.213333 20 O 3.251252 2.364250 3.213333 1.436157 2.040917 21 C 3.549330 2.350756 3.183748 2.350755 3.183748 22 H 4.547178 3.144197 3.752520 3.144197 3.752520 23 H 2.941650 2.949280 3.910420 2.949280 3.910420 11 12 13 14 15 11 H 0.000000 12 H 4.833460 0.000000 13 C 2.207644 3.511851 0.000000 14 H 2.523830 4.183497 1.107351 0.000000 15 H 2.563937 4.206561 1.105232 1.761652 0.000000 16 C 3.511851 2.207644 1.543286 2.186450 2.184608 17 H 4.183497 2.523830 2.186450 2.303097 2.898733 18 H 4.206562 2.563936 2.184608 2.898733 2.300916 19 O 4.425188 2.893313 4.301786 4.657082 5.305053 20 O 2.893314 4.425187 3.863388 4.043077 4.775637 21 C 4.025419 4.025417 4.630963 4.990882 5.561671 22 H 4.903223 4.903221 5.604362 5.841472 6.569591 23 H 4.086085 4.086084 4.815912 5.378158 5.607415 16 17 18 19 20 16 C 0.000000 17 H 1.107351 0.000000 18 H 1.105232 1.761652 0.000000 19 O 3.863387 4.043076 4.775636 0.000000 20 O 4.301785 4.657081 5.305053 2.319460 0.000000 21 C 4.630963 4.990881 5.561671 1.446482 1.446482 22 H 5.604361 5.841471 6.569590 2.065283 2.065283 23 H 4.815912 5.378157 5.607415 2.083663 2.083663 21 22 23 21 C 0.000000 22 H 1.098019 0.000000 23 H 1.098467 1.863367 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): 1.9893546 1.1109410 1.0174198 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 383.8982056507 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.710637363301E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=7.08D-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 -0.002512463 0.002880487 0.002724937 2 6 -0.045731298 0.014040802 -0.036195329 3 6 -0.045731437 -0.014040905 -0.036195384 4 6 -0.002512467 -0.002880505 0.002724958 5 1 0.004227537 -0.001016324 0.000836241 6 1 0.004227543 0.001016318 0.000836243 7 6 0.040428899 -0.014793596 0.036095961 8 1 -0.001618105 0.002952671 -0.000659920 9 6 0.040429005 0.014793740 0.036095961 10 1 -0.001618114 -0.002952674 -0.000659929 11 1 -0.001061900 -0.000706584 -0.000672735 12 1 -0.001061887 0.000706579 -0.000672731 13 6 -0.002141358 -0.000206907 -0.000356105 14 1 0.001738292 -0.000088102 -0.000075351 15 1 -0.001580198 0.000606491 0.002061968 16 6 -0.002141340 0.000206903 -0.000356101 17 1 0.001738296 0.000088097 -0.000075350 18 1 -0.001580196 -0.000606483 0.002061971 19 8 0.004939395 0.002602802 -0.002629210 20 8 0.004939435 -0.002602797 -0.002629209 21 6 0.005960327 -0.000000013 -0.001859245 22 1 0.000515701 -0.000000001 -0.000318252 23 1 0.000146331 0.000000001 -0.000083387 ------------------------------------------------------------------- Cartesian Forces: Max 0.045731437 RMS 0.014124755 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 = 0.000005274 at pt 29 Maximum DWI gradient std dev = 0.001487334 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 = 2.32059 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626336 -0.672553 1.471994 2 6 0 0.893580 -1.316541 0.162147 3 6 0 0.893582 1.316542 0.162145 4 6 0 0.626337 0.672556 1.471993 5 1 0 0.311400 -1.283315 2.307867 6 1 0 0.311401 1.283320 2.307865 7 6 0 -0.454967 -0.764916 -0.846191 8 1 0 -0.374168 -1.316638 -1.786531 9 6 0 -0.454967 0.764914 -0.846192 10 1 0 -0.374167 1.316635 -1.786533 11 1 0 0.856663 2.413970 0.179105 12 1 0 0.856661 -2.413970 0.179109 13 6 0 2.121120 0.771565 -0.578205 14 1 0 2.104765 1.151316 -1.618174 15 1 0 3.059761 1.152850 -0.137918 16 6 0 2.121119 -0.771567 -0.578205 17 1 0 2.104763 -1.151319 -1.618173 18 1 0 3.059759 -1.152852 -0.137916 19 8 0 -1.706797 -1.159082 -0.254306 20 8 0 -1.706797 1.159082 -0.254308 21 6 0 -2.353053 0.000001 0.319109 22 1 0 -3.398362 0.000000 -0.017449 23 1 0 -2.196832 0.000002 1.406494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483860 0.000000 3 C 2.396586 2.633083 0.000000 4 C 1.345108 2.396586 1.483860 0.000000 5 H 1.082081 2.223545 3.420865 2.150187 0.000000 6 H 2.150187 3.420865 2.223545 1.082081 2.566635 7 C 2.559634 1.771895 2.677273 2.934198 3.286964 8 H 3.468983 2.324765 3.512572 3.946629 4.151531 9 C 2.934197 2.677271 1.771897 2.559635 3.838052 10 H 3.946628 3.512571 2.324765 3.468983 4.898352 11 H 3.354286 3.730733 1.098180 2.181086 4.301030 12 H 2.181085 1.098180 3.730733 3.354286 2.471295 13 C 2.919447 2.532817 1.533612 2.539191 3.978320 14 H 3.880901 3.275184 2.159583 3.458915 4.955541 15 H 3.441724 3.298526 2.192981 2.957033 4.412511 16 C 2.539191 1.533613 2.532817 2.919447 3.444761 17 H 3.458915 2.159583 3.275184 3.880901 4.318259 18 H 2.957033 2.192981 3.298525 3.441724 3.681353 19 O 2.942845 2.638217 3.614432 3.431985 3.263937 20 O 3.431984 3.614430 2.638219 2.942845 4.074698 21 C 3.264695 3.506929 3.506930 3.264696 3.563897 22 H 4.343843 4.492917 4.492919 4.343843 4.562491 23 H 2.902912 3.582224 3.582226 2.902912 2.958141 6 7 8 9 10 6 H 0.000000 7 C 3.838053 0.000000 8 H 4.898353 1.093237 0.000000 9 C 3.286965 1.529830 2.285525 0.000000 10 H 4.151531 2.285525 2.633273 1.093237 0.000000 11 H 2.471295 3.588442 4.392734 2.343287 2.565701 12 H 4.301030 2.343286 2.565700 3.588442 4.392733 13 C 3.444761 3.011446 3.470894 2.589996 2.825529 14 H 4.318259 3.289396 3.502035 2.701386 2.490136 15 H 3.681353 4.066053 4.539622 3.606308 3.812692 16 C 3.978321 2.589995 2.825528 3.011446 3.470893 17 H 4.955541 2.701385 2.490135 3.289395 3.502034 18 H 4.412511 3.606307 3.812691 4.066052 4.539621 19 O 4.074699 1.439713 2.036771 2.370479 3.201999 20 O 3.263938 2.370479 3.201999 1.439713 2.036772 21 C 3.563899 2.354942 3.175413 2.354942 3.175413 22 H 4.562492 3.152061 3.742851 3.152060 3.742852 23 H 2.958142 2.948522 3.905260 2.948522 3.905260 11 12 13 14 15 11 H 0.000000 12 H 4.827940 0.000000 13 C 2.206777 3.509988 0.000000 14 H 2.526315 4.183211 1.107255 0.000000 15 H 2.558235 4.204326 1.104662 1.761585 0.000000 16 C 3.509988 2.206777 1.543132 2.186158 2.185928 17 H 4.183211 2.526315 2.186158 2.302636 2.900409 18 H 4.204326 2.558235 2.185928 2.900409 2.305702 19 O 4.418810 2.886852 4.299449 4.661125 5.298929 20 O 2.886853 4.418808 3.861091 4.048233 4.767983 21 C 4.018598 4.018597 4.628035 4.995071 5.553062 22 H 4.896032 4.896030 5.601289 5.845704 6.561321 23 H 4.081368 4.081366 4.814462 5.383110 5.598753 16 17 18 19 20 16 C 0.000000 17 H 1.107255 0.000000 18 H 1.104662 1.761585 0.000000 19 O 3.861090 4.048232 4.767982 0.000000 20 O 4.299448 4.661123 5.298929 2.318164 0.000000 21 C 4.628035 4.995070 5.553061 1.445657 1.445657 22 H 5.601288 5.845703 6.561320 2.064210 2.064210 23 H 4.814462 5.383110 5.598752 2.083715 2.083715 21 22 23 21 C 0.000000 22 H 1.098154 0.000000 23 H 1.098550 1.863140 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): 1.9950166 1.1153880 1.0207191 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 384.2369554515 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.798433778941E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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 -0.002090527 0.002098197 0.001566495 2 6 -0.043680819 0.013260963 -0.033433307 3 6 -0.043680995 -0.013261076 -0.033433390 4 6 -0.002090530 -0.002098219 0.001566509 5 1 0.004221354 -0.000980265 0.000698029 6 1 0.004221359 0.000980259 0.000698029 7 6 0.037594454 -0.012656021 0.034037123 8 1 -0.001127879 0.002798279 -0.000314894 9 6 0.037594587 0.012656170 0.034037154 10 1 -0.001127887 -0.002798281 -0.000314899 11 1 -0.001205345 -0.000698066 -0.000776443 12 1 -0.001205332 0.000698060 -0.000776438 13 6 -0.003057970 -0.000242667 -0.000330633 14 1 0.001766452 -0.000031465 -0.000019686 15 1 -0.001723097 0.000589298 0.002197753 16 6 -0.003057947 0.000242662 -0.000330626 17 1 0.001766455 0.000031460 -0.000019685 18 1 -0.001723094 -0.000589289 0.002197755 19 8 0.005802058 0.002572858 -0.002487076 20 8 0.005802093 -0.002572852 -0.002487070 21 6 0.006282451 -0.000000007 -0.001858389 22 1 0.000549045 0.000000000 -0.000330548 23 1 0.000171114 0.000000001 -0.000085764 ------------------------------------------------------------------- Cartesian Forces: Max 0.043680995 RMS 0.013258738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005380 at pt 29 Maximum DWI gradient std dev = 0.001401547 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 = 2.57844 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625672 -0.671896 1.472360 2 6 0 0.878413 -1.311980 0.150726 3 6 0 0.878414 1.311981 0.150724 4 6 0 0.625673 0.671899 1.472359 5 1 0 0.329258 -1.287477 2.310693 6 1 0 0.329259 1.287481 2.310691 7 6 0 -0.442102 -0.769058 -0.834440 8 1 0 -0.378006 -1.305240 -1.787532 9 6 0 -0.442102 0.769057 -0.834441 10 1 0 -0.378005 1.305237 -1.787534 11 1 0 0.851265 2.411109 0.175630 12 1 0 0.851263 -2.411108 0.175634 13 6 0 2.119860 0.771473 -0.578307 14 1 0 2.112292 1.151324 -1.618162 15 1 0 3.052225 1.155299 -0.128299 16 6 0 2.119859 -0.771476 -0.578306 17 1 0 2.112290 -1.151327 -1.618160 18 1 0 3.052223 -1.155302 -0.128298 19 8 0 -1.705132 -1.158402 -0.254950 20 8 0 -1.705132 1.158402 -0.254952 21 6 0 -2.350755 0.000001 0.318448 22 1 0 -3.395957 0.000000 -0.018881 23 1 0 -2.196042 0.000002 1.406128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490068 0.000000 3 C 2.397158 2.623961 0.000000 4 C 1.343795 2.397159 1.490068 0.000000 5 H 1.081482 2.228818 3.424064 2.151701 0.000000 6 H 2.151701 3.424065 2.228818 1.081482 2.574958 7 C 2.543798 1.734668 2.654249 2.921956 3.279575 8 H 3.469206 2.309865 3.490741 3.942504 4.158844 9 C 2.921955 2.654247 1.734670 2.543799 3.836169 10 H 3.942503 3.490739 2.309865 3.469206 4.900801 11 H 3.352211 3.723271 1.099745 2.181112 4.302385 12 H 2.181112 1.099746 3.723271 3.352211 2.468504 13 C 2.919101 2.532481 1.537798 2.539241 3.973896 14 H 3.884005 3.274032 2.162688 3.462832 4.956093 15 H 3.433499 3.300119 2.197238 2.946852 4.396634 16 C 2.539241 1.537798 2.532481 2.919101 3.437852 17 H 3.462832 2.162688 3.274032 3.884005 4.316668 18 H 2.946852 2.197238 3.300119 3.433499 3.657962 19 O 2.941587 2.619706 3.597509 3.430197 3.276877 20 O 3.430196 3.597508 2.619708 2.941588 4.087003 21 C 3.262219 3.489548 3.489550 3.262220 3.578981 22 H 4.341514 4.474404 4.474406 4.341515 4.578399 23 H 2.901363 3.570659 3.570660 2.901363 2.975396 6 7 8 9 10 6 H 0.000000 7 C 3.836170 0.000000 8 H 4.900802 1.095437 0.000000 9 C 3.279576 1.538115 2.283681 0.000000 10 H 4.158844 2.283681 2.610477 1.095437 0.000000 11 H 2.468504 3.578618 4.379082 2.321503 2.566724 12 H 4.302385 2.321502 2.566723 3.578617 4.379081 13 C 3.437852 3.000416 3.466165 2.574736 2.826034 14 H 4.316668 3.290444 3.502139 2.699125 2.500791 15 H 3.657962 4.051186 4.535834 3.585825 3.813400 16 C 3.973897 2.574735 2.826033 3.000415 3.466164 17 H 4.956093 2.699124 2.500790 3.290443 3.502138 18 H 4.396634 3.585824 3.813399 4.051186 4.535834 19 O 4.087004 1.443136 2.032641 2.376163 3.190548 20 O 3.276878 2.376163 3.190547 1.443135 2.032641 21 C 3.578982 2.358719 3.167103 2.358719 3.167103 22 H 4.578400 3.159406 3.733605 3.159406 3.733605 23 H 2.975397 2.947525 3.899792 2.947525 3.899792 11 12 13 14 15 11 H 0.000000 12 H 4.822217 0.000000 13 C 2.205937 3.508075 0.000000 14 H 2.528821 4.183159 1.107087 0.000000 15 H 2.552186 4.201889 1.104144 1.761585 0.000000 16 C 3.508075 2.205937 1.542949 2.185982 2.187298 17 H 4.183159 2.528821 2.185982 2.302652 2.902360 18 H 4.201889 2.552185 2.187298 2.902359 2.310601 19 O 4.411572 2.879207 4.296457 4.665394 5.291663 20 O 2.879208 4.411571 3.858087 4.053531 4.759043 21 C 4.010832 4.010830 4.624472 4.999479 5.543148 22 H 4.887757 4.887756 5.597532 5.850132 6.551773 23 H 4.075984 4.075983 4.812501 5.388285 5.588693 16 17 18 19 20 16 C 0.000000 17 H 1.107087 0.000000 18 H 1.104144 1.761585 0.000000 19 O 3.858086 4.053530 4.759042 0.000000 20 O 4.296457 4.665393 5.291663 2.316803 0.000000 21 C 4.624471 4.999478 5.543147 1.444822 1.444822 22 H 5.597531 5.850131 6.551773 2.063132 2.063132 23 H 4.812501 5.388284 5.588693 2.083764 2.083764 21 22 23 21 C 0.000000 22 H 1.098289 0.000000 23 H 1.098628 1.862913 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): 2.0009902 1.1201370 1.0242262 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 384.6092662709 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.879928929346E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.91D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.78D-06 Max=7.91D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.96D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.99D-07 Max=2.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.14D-08 Max=3.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.24D-09 Max=4.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001624758 0.001492612 0.000539946 2 6 -0.040406341 0.011968403 -0.029884505 3 6 -0.040406550 -0.011968524 -0.029884615 4 6 -0.001624763 -0.001492637 0.000539952 5 1 0.004140880 -0.000919265 0.000552136 6 1 0.004140886 0.000919260 0.000552136 7 6 0.033693512 -0.010380573 0.031017305 8 1 -0.000685521 0.002587720 -0.000057870 9 6 0.033693664 0.010380723 0.031017362 10 1 -0.000685526 -0.002587720 -0.000057871 11 1 -0.001309154 -0.000649870 -0.000840277 12 1 -0.001309141 0.000649864 -0.000840272 13 6 -0.003912607 -0.000256298 -0.000234541 14 1 0.001745993 0.000029940 0.000045421 15 1 -0.001823311 0.000544988 0.002279080 16 6 -0.003912574 0.000256293 -0.000234533 17 1 0.001745995 -0.000029945 0.000045422 18 1 -0.001823306 -0.000544979 0.002279081 19 8 0.006544776 0.002470610 -0.002295086 20 8 0.006544810 -0.002470601 -0.002295076 21 6 0.006501837 -0.000000002 -0.001818915 22 1 0.000574257 0.000000000 -0.000337343 23 1 0.000196942 0.000000001 -0.000086938 ------------------------------------------------------------------- Cartesian Forces: Max 0.040406550 RMS 0.012053153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005700 at pt 19 Maximum DWI gradient std dev = 0.001440264 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.83629 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625130 -0.671380 1.472386 2 6 0 0.863064 -1.307518 0.139574 3 6 0 0.863066 1.307518 0.139572 4 6 0 0.625131 0.671383 1.472385 5 1 0 0.348581 -1.291778 2.313171 6 1 0 0.348583 1.291783 2.313169 7 6 0 -0.429537 -0.772742 -0.822754 8 1 0 -0.380332 -1.293651 -1.787622 9 6 0 -0.429537 0.772741 -0.822755 10 1 0 -0.380332 1.293648 -1.787624 11 1 0 0.844866 2.408238 0.171561 12 1 0 0.844864 -2.408238 0.171565 13 6 0 2.118132 0.771371 -0.578365 14 1 0 2.120458 1.151635 -1.617828 15 1 0 3.043491 1.157755 -0.117333 16 6 0 2.118131 -0.771373 -0.578364 17 1 0 2.120456 -1.151638 -1.617827 18 1 0 3.043490 -1.157758 -0.117331 19 8 0 -1.703078 -1.157687 -0.255603 20 8 0 -1.703077 1.157687 -0.255605 21 6 0 -2.348129 0.000001 0.317736 22 1 0 -3.393180 0.000000 -0.020491 23 1 0 -2.195036 0.000002 1.405719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495885 0.000000 3 C 2.397716 2.615036 0.000000 4 C 1.342763 2.397716 1.495885 0.000000 5 H 1.080876 2.233711 3.427181 2.153463 0.000000 6 H 2.153463 3.427181 2.233711 1.080876 2.583561 7 C 2.527897 1.697904 2.631421 2.909551 3.272445 8 H 3.467827 2.293537 3.467881 3.936999 4.165072 9 C 2.909550 2.631420 1.697905 2.527898 3.834285 10 H 3.936998 3.467879 2.293538 3.467827 4.902271 11 H 3.350295 3.715938 1.101335 2.181076 4.303826 12 H 2.181076 1.101336 3.715938 3.350295 2.465615 13 C 2.918246 2.532273 1.542102 2.538626 3.968485 14 H 3.887005 3.273673 2.166516 3.466419 4.956064 15 H 3.423654 3.301186 2.200610 2.934659 4.378368 16 C 2.538626 1.542102 2.532273 2.918246 3.429738 17 H 3.466419 2.166516 3.273672 3.887005 4.314154 18 H 2.934660 2.200610 3.301186 3.423655 3.631506 19 O 2.939897 2.600711 3.580292 3.428118 3.290271 20 O 3.428117 3.580291 2.600712 2.939897 4.099731 21 C 3.259484 3.471759 3.471760 3.259485 3.594816 22 H 4.338923 4.455428 4.455429 4.338924 4.595155 23 H 2.899748 3.558751 3.558752 2.899749 2.993686 6 7 8 9 10 6 H 0.000000 7 C 3.834286 0.000000 8 H 4.902272 1.097605 0.000000 9 C 3.272445 1.545483 2.281088 0.000000 10 H 4.165072 2.281088 2.587298 1.097605 0.000000 11 H 2.465615 3.568109 4.363885 2.299483 2.565507 12 H 4.303826 2.299482 2.565507 3.568108 4.363884 13 C 3.429738 2.989084 3.459615 2.559364 2.824429 14 H 4.314154 3.292088 3.501742 2.697809 2.510567 15 H 3.631506 4.035637 4.530102 3.564797 3.811942 16 C 3.968485 2.559363 2.824429 2.989084 3.459615 17 H 4.956064 2.697807 2.510566 3.292087 3.501741 18 H 4.378368 3.564796 3.811941 4.035636 4.530101 19 O 4.099732 1.446288 2.028601 2.381201 3.178960 20 O 3.290272 2.381201 3.178960 1.446288 2.028601 21 C 3.594817 2.361958 3.158843 2.361958 3.158843 22 H 4.595156 3.166060 3.724719 3.166060 3.724719 23 H 2.993687 2.946220 3.894112 2.946220 3.894112 11 12 13 14 15 11 H 0.000000 12 H 4.816476 0.000000 13 C 2.205205 3.506211 0.000000 14 H 2.531423 4.183511 1.106838 0.000000 15 H 2.545805 4.199253 1.103691 1.761680 0.000000 16 C 3.506211 2.205205 1.542744 2.185967 2.188693 17 H 4.183510 2.531423 2.185967 2.303273 2.904612 18 H 4.199254 2.545804 2.188693 2.904612 2.315512 19 O 4.403443 2.870254 4.292677 4.669909 5.283021 20 O 2.870255 4.403442 3.854225 4.058954 4.748582 21 C 4.002024 4.002023 4.620118 5.004092 5.531659 22 H 4.878271 4.878270 5.592923 5.854737 6.540681 23 H 4.069860 4.069858 4.809887 5.393661 5.576939 16 17 18 19 20 16 C 0.000000 17 H 1.106838 0.000000 18 H 1.103691 1.761680 0.000000 19 O 3.854224 4.058953 4.748581 0.000000 20 O 4.292677 4.669907 5.283020 2.315374 0.000000 21 C 4.620118 5.004091 5.531658 1.443970 1.443970 22 H 5.592923 5.854736 6.540680 2.062029 2.062029 23 H 4.809887 5.393661 5.576939 2.083808 2.083808 21 22 23 21 C 0.000000 22 H 1.098421 0.000000 23 H 1.098701 1.862693 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): 2.0072321 1.1252326 1.0279756 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 385.0169752859 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.953004126166E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=5.92D-09 Max=3.96D-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 -0.001100470 0.001018627 -0.000322185 2 6 -0.035849766 0.010139323 -0.025521059 3 6 -0.035849999 -0.010139449 -0.025521191 4 6 -0.001100478 -0.001018656 -0.000322188 5 1 0.003976230 -0.000830007 0.000405685 6 1 0.003976235 0.000830002 0.000405683 7 6 0.028701591 -0.007973799 0.026963649 8 1 -0.000312790 0.002324599 0.000103275 9 6 0.028701755 0.007973946 0.026963729 10 1 -0.000312793 -0.002324597 0.000103277 11 1 -0.001363151 -0.000559733 -0.000857129 12 1 -0.001363138 0.000559726 -0.000857124 13 6 -0.004657757 -0.000242723 -0.000053997 14 1 0.001670631 0.000092405 0.000118393 15 1 -0.001867822 0.000471143 0.002292957 16 6 -0.004657716 0.000242718 -0.000053987 17 1 0.001670632 -0.000092409 0.000118394 18 1 -0.001867815 -0.000471133 0.002292956 19 8 0.007100951 0.002281977 -0.002051079 20 8 0.007100983 -0.002281962 -0.002051064 21 6 0.006592477 0.000000003 -0.001734111 22 1 0.000588460 0.000000001 -0.000336420 23 1 0.000223752 0.000000000 -0.000086465 ------------------------------------------------------------------- Cartesian Forces: Max 0.035849999 RMS 0.010492318 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 = 0.000006139 at pt 19 Maximum DWI gradient std dev = 0.001655598 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 3.09412 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624763 -0.670975 1.472053 2 6 0 0.847551 -1.303282 0.128765 3 6 0 0.847553 1.303282 0.128764 4 6 0 0.624764 0.670977 1.472052 5 1 0 0.369976 -1.296251 2.315322 6 1 0 0.369978 1.296255 2.315320 7 6 0 -0.417430 -0.775901 -0.811243 8 1 0 -0.381208 -1.281709 -1.787084 9 6 0 -0.417429 0.775899 -0.811244 10 1 0 -0.381208 1.281706 -1.787086 11 1 0 0.837247 2.405492 0.166859 12 1 0 0.837245 -2.405492 0.166863 13 6 0 2.115794 0.771264 -0.578322 14 1 0 2.129412 1.152347 -1.617033 15 1 0 3.033259 1.160132 -0.104643 16 6 0 2.115793 -0.771266 -0.578321 17 1 0 2.129410 -1.152350 -1.617032 18 1 0 3.033258 -1.160135 -0.104642 19 8 0 -1.700524 -1.156937 -0.256269 20 8 0 -1.700524 1.156937 -0.256271 21 6 0 -2.345053 0.000001 0.316957 22 1 0 -3.389894 0.000000 -0.022340 23 1 0 -2.193705 0.000002 1.405250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501289 0.000000 3 C 2.398281 2.606564 0.000000 4 C 1.341952 2.398281 1.501289 0.000000 5 H 1.080273 2.238115 3.430261 2.155460 0.000000 6 H 2.155460 3.430261 2.238115 1.080273 2.592506 7 C 2.512094 1.661903 2.608983 2.897078 3.265912 8 H 3.465105 2.276136 3.444199 3.930259 4.170639 9 C 2.897077 2.608982 1.661904 2.512095 3.832654 10 H 3.930258 3.444198 2.276136 3.465105 4.903050 11 H 3.348631 3.708984 1.102917 2.181106 4.305478 12 H 2.181105 1.102917 3.708984 3.348631 2.462648 13 C 2.916721 2.532223 1.546431 2.537176 3.961777 14 H 3.889849 3.274308 2.171117 3.469601 4.955266 15 H 3.411712 3.301546 2.202790 2.919947 4.356963 16 C 2.537176 1.546431 2.532223 2.916722 3.420037 17 H 3.469601 2.171117 3.274307 3.889849 4.310420 18 H 2.919947 2.202790 3.301546 3.411712 3.601086 19 O 2.937724 2.581154 3.562811 3.425687 3.304461 20 O 3.425686 3.562809 2.581155 2.937724 4.113173 21 C 3.256419 3.453503 3.453504 3.256420 3.611803 22 H 4.336000 4.435912 4.435914 4.336001 4.613194 23 H 2.898006 3.546434 3.546435 2.898006 3.013464 6 7 8 9 10 6 H 0.000000 7 C 3.832654 0.000000 8 H 4.903051 1.099737 0.000000 9 C 3.265913 1.551800 2.277571 0.000000 10 H 4.170639 2.277571 2.563416 1.099736 0.000000 11 H 2.462648 3.556987 4.347181 2.277383 2.562309 12 H 4.305478 2.277382 2.562309 3.556987 4.347181 13 C 3.420037 2.977447 3.451207 2.543913 2.820759 14 H 4.310420 3.294516 3.500965 2.697667 2.519695 15 H 3.601086 4.019298 4.522365 3.543187 3.808409 16 C 3.961777 2.543912 2.820758 2.977447 3.451206 17 H 4.955266 2.697666 2.519694 3.294515 3.500964 18 H 4.356963 3.543186 3.808408 4.019298 4.522365 19 O 4.113174 1.448971 2.024736 2.385411 3.167172 20 O 3.304462 2.385411 3.167171 1.448970 2.024736 21 C 3.611804 2.364443 3.150628 2.364443 3.150628 22 H 4.613196 3.171740 3.716086 3.171740 3.716086 23 H 3.013465 2.944490 3.888306 2.944490 3.888306 11 12 13 14 15 11 H 0.000000 12 H 4.810985 0.000000 13 C 2.204695 3.504536 0.000000 14 H 2.534233 4.184519 1.106495 0.000000 15 H 2.539115 4.196412 1.103328 1.761909 0.000000 16 C 3.504536 2.204695 1.542531 2.186183 2.190072 17 H 4.184519 2.534233 2.186183 2.304697 2.907204 18 H 4.196412 2.539115 2.190072 2.907204 2.320267 19 O 4.394340 2.859756 4.287885 4.674706 5.272618 20 O 2.859757 4.394339 3.849252 4.064492 4.736212 21 C 3.991987 3.991985 4.614708 5.008898 5.518143 22 H 4.867331 4.867330 5.587179 5.859495 6.527602 23 H 4.062840 4.062839 4.806369 5.399207 5.562988 16 17 18 19 20 16 C 0.000000 17 H 1.106495 0.000000 18 H 1.103328 1.761909 0.000000 19 O 3.849251 4.064491 4.736211 0.000000 20 O 4.287885 4.674705 5.272618 2.313873 0.000000 21 C 4.614707 5.008897 5.518142 1.443091 1.443091 22 H 5.587178 5.859494 6.527601 2.060873 2.060873 23 H 4.806369 5.399206 5.562988 2.083838 2.083838 21 22 23 21 C 0.000000 22 H 1.098552 0.000000 23 H 1.098766 1.862493 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): 2.0136824 1.1307542 1.0320262 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 385.4635510248 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.101545431236 A.U. after 11 cycles NFock= 10 Conv=0.53D-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 -0.000494748 0.000639011 -0.000979840 2 6 -0.029969605 0.007766964 -0.020338144 3 6 -0.029969844 -0.007767087 -0.020338281 4 6 -0.000494763 -0.000639043 -0.000979854 5 1 0.003708502 -0.000705365 0.000265668 6 1 0.003708506 0.000705360 0.000265664 7 6 0.022626360 -0.005462514 0.021803965 8 1 -0.000027576 0.002005220 0.000165305 9 6 0.022626516 0.005462648 0.021804054 10 1 -0.000027577 -0.002005216 0.000165309 11 1 -0.001354936 -0.000427107 -0.000818764 12 1 -0.001354923 0.000427100 -0.000818758 13 6 -0.005230619 -0.000193930 0.000232326 14 1 0.001530383 0.000151003 0.000197323 15 1 -0.001837432 0.000364024 0.002219437 16 6 -0.005230569 0.000193923 0.000232339 17 1 0.001530384 -0.000151007 0.000197324 18 1 -0.001837422 -0.000364013 0.002219435 19 8 0.007376508 0.001984014 -0.001748610 20 8 0.007376540 -0.001983993 -0.001748591 21 6 0.006508191 0.000000008 -0.001590170 22 1 0.000586697 0.000000002 -0.000323689 23 1 0.000251429 0.000000000 -0.000083449 ------------------------------------------------------------------- Cartesian Forces: Max 0.029969844 RMS 0.008570990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006559 at pt 19 Maximum DWI gradient std dev = 0.002175077 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 3.35192 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624697 -0.670665 1.471313 2 6 0 0.831893 -1.299505 0.118455 3 6 0 0.831894 1.299505 0.118453 4 6 0 0.624697 0.670668 1.471312 5 1 0 0.394508 -1.300911 2.317205 6 1 0 0.394510 1.300915 2.317203 7 6 0 -0.406081 -0.778388 -0.800154 8 1 0 -0.380666 -1.269176 -1.786305 9 6 0 -0.406080 0.778386 -0.800156 10 1 0 -0.380665 1.269173 -1.786307 11 1 0 0.827995 2.403098 0.161446 12 1 0 0.827993 -2.403098 0.161451 13 6 0 2.112583 0.771171 -0.578057 14 1 0 2.139404 1.153634 -1.615509 15 1 0 3.021027 1.162253 -0.089573 16 6 0 2.112582 -0.771173 -0.578056 17 1 0 2.139402 -1.153637 -1.615508 18 1 0 3.021025 -1.162256 -0.089572 19 8 0 -1.697280 -1.156158 -0.256958 20 8 0 -1.697279 1.156158 -0.256960 21 6 0 -2.341307 0.000001 0.316087 22 1 0 -3.385858 0.000000 -0.024512 23 1 0 -2.191832 0.000002 1.404696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506186 0.000000 3 C 2.398902 2.599010 0.000000 4 C 1.341333 2.398903 1.506185 0.000000 5 H 1.079690 2.241831 3.433363 2.157694 0.000000 6 H 2.157694 3.433363 2.241831 1.079690 2.601827 7 C 2.496732 1.627263 2.587289 2.884758 3.260660 8 H 3.461365 2.258170 3.420019 3.922476 4.176206 9 C 2.884757 2.587288 1.627264 2.496733 3.831757 10 H 3.922475 3.420018 2.258170 3.461365 4.903574 11 H 3.347402 3.702855 1.104437 2.181374 4.307539 12 H 2.181374 1.104437 3.702855 3.347403 2.459675 13 C 2.914209 2.532390 1.550622 2.534525 3.953207 14 H 3.892413 3.276295 2.176577 3.472184 4.953352 15 H 3.396816 3.300884 2.203274 2.901795 4.331092 16 C 2.534526 1.550622 2.532390 2.914210 3.408069 17 H 3.472184 2.176577 3.276295 3.892413 4.304948 18 H 2.901795 2.203273 3.300884 3.396816 3.565164 19 O 2.934995 2.560898 3.545129 3.422833 3.320067 20 O 3.422833 3.545128 2.560899 2.934996 4.127843 21 C 3.252925 3.434672 3.434673 3.252925 3.630638 22 H 4.332647 4.415719 4.415720 4.332648 4.633269 23 H 2.896043 3.533559 3.533560 2.896043 3.035490 6 7 8 9 10 6 H 0.000000 7 C 3.831758 0.000000 8 H 4.903575 1.101822 0.000000 9 C 3.260661 1.556774 2.272806 0.000000 10 H 4.176206 2.272806 2.538349 1.101822 0.000000 11 H 2.459676 3.545345 4.328995 2.255507 2.557418 12 H 4.307539 2.255506 2.557418 3.545345 4.328994 13 C 3.408069 2.965490 3.440810 2.528448 2.814989 14 H 4.304948 3.298030 3.499990 2.699093 2.528492 15 H 3.565164 4.002010 4.512456 3.520986 3.802873 16 C 3.953208 2.528447 2.814988 2.965489 3.440809 17 H 4.953352 2.699092 2.528491 3.298029 3.499989 18 H 4.331093 3.520986 3.802872 4.002009 4.512456 19 O 4.127844 1.450851 2.021175 2.388456 3.155093 20 O 3.320068 2.388456 3.155093 1.450851 2.021175 21 C 3.630639 2.365795 3.142447 2.365795 3.142447 22 H 4.633270 3.175938 3.707547 3.175938 3.707547 23 H 3.035492 2.942135 3.882475 2.942135 3.882476 11 12 13 14 15 11 H 0.000000 12 H 4.806196 0.000000 13 C 2.204590 3.503288 0.000000 14 H 2.537425 4.186613 1.106031 0.000000 15 H 2.532212 4.193345 1.103100 1.762332 0.000000 16 C 3.503288 2.204590 1.542345 2.186758 2.191352 17 H 4.186612 2.537426 2.186758 2.307271 2.910169 18 H 4.193345 2.532211 2.191352 2.910169 2.324510 19 O 4.384106 2.847267 4.281677 4.679844 5.259797 20 O 2.847268 4.384105 3.842704 4.070111 4.721278 21 C 3.980361 3.980359 4.607748 5.013851 5.501820 22 H 4.854484 4.854483 5.579783 5.864355 6.511777 23 H 4.054614 4.054613 4.801458 5.404823 5.545950 16 17 18 19 20 16 C 0.000000 17 H 1.106031 0.000000 18 H 1.103100 1.762332 0.000000 19 O 3.842703 4.070110 4.721277 0.000000 20 O 4.281677 4.679843 5.259797 2.312316 0.000000 21 C 4.607747 5.013850 5.501819 1.442170 1.442170 22 H 5.579782 5.864354 6.511776 2.059619 2.059619 23 H 4.801458 5.404822 5.545950 2.083837 2.083838 21 22 23 21 C 0.000000 22 H 1.098678 0.000000 23 H 1.098823 1.862346 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): 2.0202232 1.1368426 1.0364796 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 385.9545027753 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.106513509092 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.32D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.56D-09 Max=4.68D-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 0.000223028 0.000325071 -0.001372105 2 6 -0.022827548 0.004909568 -0.014432243 3 6 -0.022827768 -0.004909677 -0.014432372 4 6 0.000223008 -0.000325107 -0.001372128 5 1 0.003304277 -0.000532852 0.000138906 6 1 0.003304280 0.000532849 0.000138901 7 6 0.015614961 -0.002950931 0.015530129 8 1 0.000152917 0.001616545 0.000130718 9 6 0.015615086 0.002951040 0.015530209 10 1 0.000152917 -0.001616540 0.000130723 11 1 -0.001267477 -0.000256338 -0.000714419 12 1 -0.001267465 0.000256332 -0.000714413 13 6 -0.005531127 -0.000098394 0.000655186 14 1 0.001309238 0.000197325 0.000278959 15 1 -0.001702544 0.000219484 0.002025822 16 6 -0.005531069 0.000098387 0.000655203 17 1 0.001309239 -0.000197329 0.000278960 18 1 -0.001702532 -0.000219473 0.002025818 19 8 0.007221439 0.001540916 -0.001376411 20 8 0.007221469 -0.001540889 -0.001376387 21 6 0.006166300 0.000000012 -0.001361414 22 1 0.000560084 0.000000002 -0.000291407 23 1 0.000279287 0.000000000 -0.000076235 ------------------------------------------------------------------- Cartesian Forces: Max 0.022827768 RMS 0.006328744 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 = 0.000006690 at pt 19 Maximum DWI gradient std dev = 0.003329723 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 3.60959 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625274 -0.670457 1.470071 2 6 0 0.816177 -1.296692 0.109023 3 6 0 0.816178 1.296692 0.109021 4 6 0 0.625275 0.670460 1.470070 5 1 0 0.424103 -1.305646 2.319004 6 1 0 0.424105 1.305651 2.319002 7 6 0 -0.396148 -0.779910 -0.790170 8 1 0 -0.378726 -1.255821 -1.785970 9 6 0 -0.396147 0.779909 -0.790171 10 1 0 -0.378725 1.255818 -1.785972 11 1 0 0.816321 2.401520 0.155249 12 1 0 0.816319 -2.401520 0.155253 13 6 0 2.107967 0.771141 -0.577249 14 1 0 2.150779 1.155820 -1.612678 15 1 0 3.005994 1.163662 -0.070987 16 6 0 2.107966 -0.771143 -0.577248 17 1 0 2.150777 -1.155823 -1.612677 18 1 0 3.005993 -1.163665 -0.070986 19 8 0 -1.693003 -1.155401 -0.257667 20 8 0 -1.693003 1.155400 -0.257670 21 6 0 -2.336468 0.000001 0.315105 22 1 0 -3.380623 0.000000 -0.027089 23 1 0 -2.188912 0.000002 1.404022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510320 0.000000 3 C 2.399703 2.593383 0.000000 4 C 1.340917 2.399704 1.510320 0.000000 5 H 1.079177 2.244509 3.436555 2.160128 0.000000 6 H 2.160128 3.436556 2.244509 1.079177 2.611297 7 C 2.482735 1.595413 2.567207 2.873249 3.258247 8 H 3.457234 2.240638 3.396190 3.914124 4.183041 9 C 2.873249 2.567207 1.595413 2.482735 3.832666 10 H 3.914124 3.396189 2.240639 3.457234 4.904739 11 H 3.346983 3.698500 1.105795 2.182160 4.310308 12 H 2.182160 1.105795 3.698500 3.346984 2.456947 13 C 2.910000 2.532907 1.554313 2.529827 3.941665 14 H 3.894328 3.280279 2.182945 3.473625 4.949580 15 H 3.377378 3.298643 2.201225 2.878529 4.298337 16 C 2.529827 1.554313 2.532907 2.910000 3.392545 17 H 3.473625 2.182945 3.280278 3.894328 4.296738 18 H 2.878529 2.201225 3.298643 3.377378 3.521131 19 O 2.931665 2.539766 3.527493 3.419540 3.338256 20 O 3.419539 3.527492 2.539766 2.931665 4.144652 21 C 3.248903 3.415120 3.415121 3.248904 3.652544 22 H 4.328766 4.394663 4.394664 4.328766 4.656695 23 H 2.893704 3.519801 3.519801 2.893704 3.061006 6 7 8 9 10 6 H 0.000000 7 C 3.832666 0.000000 8 H 4.904740 1.103817 0.000000 9 C 3.258248 1.559819 2.266300 0.000000 10 H 4.183041 2.266300 2.511639 1.103817 0.000000 11 H 2.456948 3.533468 4.309595 2.234619 2.551295 12 H 4.310308 2.234618 2.551295 3.533468 4.309595 13 C 3.392545 2.953250 3.428297 2.513165 2.807055 14 H 4.296738 3.303090 3.499205 2.702713 2.537404 15 H 3.521130 3.983625 4.500155 3.498436 3.795522 16 C 3.941665 2.513165 2.807055 2.953249 3.428296 17 H 4.949580 2.702712 2.537403 3.303089 3.499203 18 H 4.298337 3.498436 3.795521 3.983624 4.500154 19 O 4.144653 1.451340 2.018197 2.389732 3.142772 20 O 3.338257 2.389732 3.142772 1.451340 2.018197 21 C 3.652545 2.365319 3.134383 2.365320 3.134383 22 H 4.656697 3.177680 3.698937 3.177680 3.698938 23 H 3.061008 2.938834 3.876843 2.938834 3.876843 11 12 13 14 15 11 H 0.000000 12 H 4.803040 0.000000 13 C 2.205229 3.502954 0.000000 14 H 2.541281 4.190588 1.105407 0.000000 15 H 2.525498 4.190034 1.103099 1.763028 0.000000 16 C 3.502954 2.205229 1.542283 2.187952 2.192311 17 H 4.190587 2.541282 2.187952 2.311643 2.913454 18 H 4.190034 2.525497 2.192311 2.913454 2.327327 19 O 4.372516 2.831963 4.273297 4.685344 5.243422 20 O 2.831965 4.372515 3.833687 4.075623 4.702711 21 C 3.966476 3.966474 4.598255 5.018729 5.481339 22 H 4.838893 4.838892 5.569735 5.869107 6.491911 23 H 4.044521 4.044520 4.794086 5.410112 5.524202 16 17 18 19 20 16 C 0.000000 17 H 1.105407 0.000000 18 H 1.103099 1.763027 0.000000 19 O 3.833686 4.075622 4.702710 0.000000 20 O 4.273296 4.685343 5.243422 2.310801 0.000000 21 C 4.598254 5.018728 5.481338 1.441203 1.441203 22 H 5.569735 5.869106 6.491911 2.058198 2.058198 23 H 4.794085 5.410111 5.524202 2.083769 2.083769 21 22 23 21 C 0.000000 22 H 1.098798 0.000000 23 H 1.098869 1.862325 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): 2.0265178 1.1437341 1.0414974 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 386.4948918924 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.110044837667 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=5.10D-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 0.001073925 0.000060735 -0.001397362 2 6 -0.014835325 0.001832600 -0.008210439 3 6 -0.014835489 -0.001832681 -0.008210534 4 6 0.001073899 -0.000060771 -0.001397392 5 1 0.002708037 -0.000295305 0.000029331 6 1 0.002708038 0.000295302 0.000029325 7 6 0.008242621 -0.000750459 0.008406203 8 1 0.000209694 0.001136071 0.000016027 9 6 0.008242689 0.000750527 0.008406252 10 1 0.000209694 -0.001136066 0.000016031 11 1 -0.001076826 -0.000066895 -0.000531495 12 1 -0.001076815 0.000066890 -0.000531491 13 6 -0.005370431 0.000053663 0.001241672 14 1 0.000983972 0.000213477 0.000354893 15 1 -0.001419232 0.000040522 0.001659267 16 6 -0.005370370 -0.000053669 0.001241690 17 1 0.000983972 -0.000213480 0.000354894 18 1 -0.001419219 -0.000040513 0.001659263 19 8 0.006376161 0.000908360 -0.000923305 20 8 0.006376187 -0.000908324 -0.000923278 21 6 0.005418625 0.000000015 -0.001003612 22 1 0.000492111 0.000000003 -0.000224257 23 1 0.000304082 0.000000000 -0.000061684 ------------------------------------------------------------------- Cartesian Forces: Max 0.014835489 RMS 0.003946557 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 = 0.000005908 at pt 28 Maximum DWI gradient std dev = 0.006054926 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25720 NET REACTION COORDINATE UP TO THIS POINT = 3.86679 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627526 -0.670393 1.468246 2 6 0 0.800879 -1.295996 0.101478 3 6 0 0.800880 1.295996 0.101475 4 6 0 0.627526 0.670396 1.468245 5 1 0 0.461477 -1.309675 2.321284 6 1 0 0.461478 1.309679 2.321282 7 6 0 -0.389189 -0.780044 -0.783451 8 1 0 -0.375734 -1.242325 -1.787587 9 6 0 -0.389188 0.780043 -0.783453 10 1 0 -0.375733 1.242322 -1.787589 11 1 0 0.800996 2.401763 0.148611 12 1 0 0.800994 -2.401763 0.148616 13 6 0 2.100958 0.771318 -0.574955 14 1 0 2.163386 1.159351 -1.607263 15 1 0 2.987530 1.163150 -0.047617 16 6 0 2.100957 -0.771320 -0.574954 17 1 0 2.163384 -1.159354 -1.607262 18 1 0 2.987529 -1.163152 -0.047616 19 8 0 -1.687269 -1.154904 -0.258349 20 8 0 -1.687269 1.154904 -0.258351 21 6 0 -2.329820 0.000001 0.314095 22 1 0 -3.373531 0.000001 -0.029774 23 1 0 -2.183676 0.000002 1.403235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513105 0.000000 3 C 2.400999 2.591992 0.000000 4 C 1.340788 2.401000 1.513105 0.000000 5 H 1.078855 2.245645 3.439806 2.162389 0.000000 6 H 2.162389 3.439806 2.245645 1.078855 2.619355 7 C 2.473029 1.570212 2.551333 2.864894 3.262441 8 H 3.454574 2.226176 3.375803 3.907105 4.193838 9 C 2.864894 2.551332 1.570212 2.473029 3.837960 10 H 3.907104 3.375803 2.226176 3.454574 4.908813 11 H 3.348085 3.698060 1.106772 2.183840 4.313995 12 H 2.183840 1.106772 3.698060 3.348085 2.455283 13 C 2.902448 2.534079 1.556614 2.521081 3.925128 14 H 3.894301 3.287088 2.189722 3.472275 4.942273 15 H 3.351021 3.294096 2.195750 2.847852 4.255291 16 C 2.521081 1.556614 2.534078 2.902448 3.371337 17 H 3.472275 2.189722 3.287087 3.894301 4.283988 18 H 2.847853 2.195750 3.294096 3.351021 3.466136 19 O 2.928166 2.517988 3.511021 3.416303 3.360888 20 O 3.416302 3.511020 2.517988 2.928166 4.164825 21 C 3.244593 3.395009 3.395010 3.244594 3.679048 22 H 4.324575 4.372931 4.372932 4.324575 4.685084 23 H 2.890763 3.504533 3.504533 2.890764 3.091100 6 7 8 9 10 6 H 0.000000 7 C 3.837961 0.000000 8 H 4.908813 1.105519 0.000000 9 C 3.262441 1.560087 2.257972 0.000000 10 H 4.193838 2.257972 2.484647 1.105519 0.000000 11 H 2.455283 3.522666 4.291030 2.217038 2.545165 12 H 4.313995 2.217038 2.545166 3.522666 4.291029 13 C 3.371337 2.941262 3.414562 2.498874 2.797556 14 H 4.283988 3.309917 3.499670 2.708906 2.546865 15 H 3.466135 3.964805 4.486128 3.477133 3.787520 16 C 3.925128 2.498874 2.797556 2.941262 3.414562 17 H 4.942273 2.708905 2.546865 3.309916 3.499669 18 H 4.255291 3.477132 3.787519 3.964805 4.486128 19 O 4.164827 1.449575 2.016516 2.388465 3.131357 20 O 3.360889 2.388465 3.131356 1.449575 2.016516 21 C 3.679049 2.362018 3.127122 2.362018 3.127122 22 H 4.685085 3.175342 3.690537 3.175342 3.690538 23 H 3.091101 2.934324 3.872128 2.934324 3.872128 11 12 13 14 15 11 H 0.000000 12 H 4.803527 0.000000 13 C 2.207215 3.504555 0.000000 14 H 2.546132 4.197708 1.104594 0.000000 15 H 2.520635 4.186651 1.103462 1.764008 0.000000 16 C 3.504555 2.207215 1.542639 2.190217 2.192321 17 H 4.197708 2.546133 2.190217 2.318705 2.916459 18 H 4.186652 2.520635 2.192321 2.916459 2.326301 19 O 4.359698 2.812781 4.261600 4.690724 5.222215 20 O 2.812781 4.359697 3.820738 4.080089 4.679554 21 C 3.949412 3.949412 4.584444 5.022410 5.455086 22 H 4.819436 4.819435 5.555374 5.872819 6.466555 23 H 4.031229 4.031228 4.781867 5.413330 5.495385 16 17 18 19 20 16 C 0.000000 17 H 1.104594 0.000000 18 H 1.103462 1.764008 0.000000 19 O 3.820737 4.080088 4.679553 0.000000 20 O 4.261600 4.690723 5.222215 2.309808 0.000000 21 C 4.584444 5.022409 5.455086 1.440266 1.440267 22 H 5.555373 5.872818 6.466555 2.056582 2.056582 23 H 4.781867 5.413329 5.495385 2.083528 2.083528 21 22 23 21 C 0.000000 22 H 1.098899 0.000000 23 H 1.098901 1.862598 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): 2.0313794 1.1516162 1.0471710 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 387.0632276271 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.112168660617 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=3.16D-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 0.001929853 -0.000133123 -0.000935518 2 6 -0.007453673 -0.000587994 -0.002942600 3 6 -0.007453760 0.000587951 -0.002942647 4 6 0.001929821 0.000133088 -0.000935546 5 1 0.001869522 -0.000003719 -0.000070064 6 1 0.001869520 0.000003717 -0.000070068 7 6 0.002231881 0.000414363 0.001723404 8 1 0.000134601 0.000566197 -0.000119072 9 6 0.002231883 -0.000414343 0.001723408 10 1 0.000134599 -0.000566195 -0.000119071 11 1 -0.000766383 0.000076519 -0.000277451 12 1 -0.000766376 -0.000076522 -0.000277449 13 6 -0.004395423 0.000227762 0.001888279 14 1 0.000550916 0.000162083 0.000394514 15 1 -0.000954685 -0.000121757 0.001075766 16 6 -0.004395368 -0.000227765 0.001888296 17 1 0.000550918 -0.000162085 0.000394515 18 1 -0.000954675 0.000121764 0.001075763 19 8 0.004483097 0.000129284 -0.000435764 20 8 0.004483114 -0.000129244 -0.000435735 21 6 0.004069148 0.000000017 -0.000470535 22 1 0.000358181 0.000000002 -0.000097433 23 1 0.000313289 0.000000000 -0.000034991 ------------------------------------------------------------------- Cartesian Forces: Max 0.007453760 RMS 0.001986513 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 = 0.000003541 at pt 33 Maximum DWI gradient std dev = 0.012525620 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25524 NET REACTION COORDINATE UP TO THIS POINT = 4.12203 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633406 -0.670493 1.466353 2 6 0 0.787477 -1.298480 0.097342 3 6 0 0.787478 1.298480 0.097340 4 6 0 0.633407 0.670495 1.466352 5 1 0 0.504190 -1.310859 2.324786 6 1 0 0.504192 1.310864 2.324784 7 6 0 -0.387120 -0.779246 -0.784302 8 1 0 -0.373659 -1.233343 -1.793095 9 6 0 -0.387119 0.779245 -0.784304 10 1 0 -0.373659 1.233340 -1.793097 11 1 0 0.782597 2.404624 0.143654 12 1 0 0.782595 -2.404623 0.143658 13 6 0 2.091536 0.771922 -0.569394 14 1 0 2.173931 1.163314 -1.598123 15 1 0 2.968694 1.159678 -0.022476 16 6 0 2.091535 -0.771924 -0.569393 17 1 0 2.173930 -1.163318 -1.598122 18 1 0 2.968693 -1.159680 -0.022475 19 8 0 -1.680993 -1.155251 -0.258931 20 8 0 -1.680992 1.155251 -0.258933 21 6 0 -2.321362 0.000001 0.313745 22 1 0 -3.365201 0.000001 -0.029887 23 1 0 -2.173925 0.000002 1.402752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514033 0.000000 3 C 2.403079 2.596960 0.000000 4 C 1.340988 2.403079 1.514033 0.000000 5 H 1.078737 2.245420 3.442444 2.163186 0.000000 6 H 2.163186 3.442444 2.245420 1.078737 2.621723 7 C 2.473610 1.557748 2.544389 2.865077 3.277724 8 H 3.457597 2.219512 3.366320 3.906760 4.211125 9 C 2.865077 2.544389 1.557748 2.473610 3.850897 10 H 3.906760 3.366320 2.219512 3.457597 4.919403 11 H 3.350840 3.703396 1.107124 2.186090 4.317368 12 H 2.186090 1.107124 3.703396 3.350840 2.455840 13 C 2.889804 2.536073 1.556394 2.506130 3.903065 14 H 3.889355 3.295040 2.194338 3.465125 4.929380 15 H 3.319594 3.288556 2.188910 2.812379 4.205588 16 C 2.506130 1.556394 2.536073 2.889804 3.344605 17 H 3.465125 2.194338 3.295040 3.889355 4.266029 18 H 2.812379 2.188910 3.288557 3.319594 3.406796 19 O 2.927121 2.498157 3.498724 3.415610 3.387452 20 O 3.415610 3.498724 2.498157 2.927121 4.187162 21 C 3.241716 3.376057 3.376058 3.241716 3.707612 22 H 4.321707 4.352812 4.352813 4.321708 4.715403 23 H 2.886990 3.487126 3.487126 2.886991 3.121026 6 7 8 9 10 6 H 0.000000 7 C 3.850897 0.000000 8 H 4.919404 1.106367 0.000000 9 C 3.277724 1.558491 2.251300 0.000000 10 H 4.211125 2.251300 2.466683 1.106367 0.000000 11 H 2.455840 3.516584 4.280505 2.207078 2.541620 12 H 4.317368 2.207078 2.541620 3.516584 4.280505 13 C 3.344605 2.931900 3.405248 2.487965 2.790616 14 H 4.266029 3.315845 3.503170 2.714552 2.556000 15 H 3.406796 3.949847 4.475820 3.462166 3.783100 16 C 3.903065 2.487965 2.790616 2.931900 3.405248 17 H 4.929380 2.714551 2.555999 3.315844 3.503169 18 H 4.205589 3.462166 3.783100 3.949847 4.475820 19 O 4.187163 1.446203 2.017146 2.385875 3.125405 20 O 3.387452 2.385875 3.125405 1.446203 2.017146 21 C 3.707613 2.356741 3.123052 2.356741 3.123052 22 H 4.715404 3.169438 3.685018 3.169438 3.685019 23 H 3.121027 2.929693 3.869823 2.929693 3.869823 11 12 13 14 15 11 H 0.000000 12 H 4.809247 0.000000 13 C 2.210763 3.508876 0.000000 14 H 2.551558 4.207113 1.103749 0.000000 15 H 2.521212 4.184599 1.104029 1.764745 0.000000 16 C 3.508876 2.210763 1.543846 2.193222 2.190802 17 H 4.207112 2.551558 2.193222 2.326632 2.917296 18 H 4.184600 2.521212 2.190802 2.917296 2.319358 19 O 4.347879 2.791464 4.247629 4.693572 5.199461 20 O 2.791465 4.347879 3.804641 4.080923 4.655697 21 C 3.930102 3.930101 4.566121 5.021574 5.426102 22 H 4.797557 4.797556 5.537410 5.873215 6.439187 23 H 4.013546 4.013545 4.762286 5.409473 5.461012 16 17 18 19 20 16 C 0.000000 17 H 1.103749 0.000000 18 H 1.104029 1.764745 0.000000 19 O 3.804640 4.080922 4.655696 0.000000 20 O 4.247629 4.693571 5.199461 2.310503 0.000000 21 C 4.566121 5.021573 5.426102 1.439666 1.439666 22 H 5.537409 5.873214 6.439187 2.055146 2.055146 23 H 4.762286 5.409472 5.461012 2.082974 2.082974 21 22 23 21 C 0.000000 22 H 1.098946 0.000000 23 H 1.098942 1.863221 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): 2.0322285 1.1593863 1.0526284 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 387.5236358277 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.chk" B after Tr= 0.000621 0.000000 0.000615 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) = -0.113279156234 A.U. after 10 cycles NFock= 9 Conv=0.49D-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 0.002084441 -0.000168674 -0.000247434 2 6 -0.003201112 -0.000957668 -0.000591703 3 6 -0.003201147 0.000957652 -0.000591719 4 6 0.002084414 0.000168647 -0.000247449 5 1 0.000987721 0.000160044 -0.000141265 6 1 0.000987717 -0.000160046 -0.000141267 7 6 -0.000044893 0.000202481 -0.001410933 8 1 0.000016717 0.000113699 -0.000151215 9 6 -0.000044910 -0.000202486 -0.001410946 10 1 0.000016715 -0.000113700 -0.000151217 11 1 -0.000421618 0.000071537 -0.000071217 12 1 -0.000421614 -0.000071539 -0.000071216 13 6 -0.002522452 0.000249242 0.001959823 14 1 0.000177144 0.000044293 0.000315810 15 1 -0.000451680 -0.000117305 0.000481379 16 6 -0.002522418 -0.000249241 0.001959836 17 1 0.000177148 -0.000044294 0.000315811 18 1 -0.000451675 0.000117309 0.000481380 19 8 0.001957330 -0.000288777 -0.000238940 20 8 0.001957337 0.000288811 -0.000238921 21 6 0.002371830 0.000000013 0.000123354 22 1 0.000180282 0.000000002 0.000068571 23 1 0.000284722 0.000000000 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.003201147 RMS 0.001034582 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 = 0.000000571 at pt 24 Maximum DWI gradient std dev = 0.022130729 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25318 NET REACTION COORDINATE UP TO THIS POINT = 4.37520 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642668 -0.670603 1.465395 2 6 0 0.776132 -1.301493 0.095367 3 6 0 0.776133 1.301493 0.095364 4 6 0 0.642668 0.670605 1.465394 5 1 0 0.544218 -1.309893 2.328513 6 1 0 0.544219 1.309897 2.328511 7 6 0 -0.388248 -0.778972 -0.791568 8 1 0 -0.374123 -1.231812 -1.800934 9 6 0 -0.388247 0.778971 -0.791569 10 1 0 -0.374123 1.231810 -1.800936 11 1 0 0.764621 2.407625 0.141348 12 1 0 0.764619 -2.407625 0.141353 13 6 0 2.083020 0.772715 -0.560707 14 1 0 2.180173 1.164992 -1.587192 15 1 0 2.954203 1.156688 -0.001110 16 6 0 2.083019 -0.772717 -0.560706 17 1 0 2.180172 -1.164996 -1.587191 18 1 0 2.954202 -1.156690 -0.001108 19 8 0 -1.677170 -1.156009 -0.260550 20 8 0 -1.677170 1.156009 -0.260552 21 6 0 -2.312345 0.000001 0.315883 22 1 0 -3.358424 0.000001 -0.020835 23 1 0 -2.156801 0.000002 1.403867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514204 0.000000 3 C 2.404986 2.602986 0.000000 4 C 1.341208 2.404986 1.514204 0.000000 5 H 1.078590 2.245172 3.443846 2.162647 0.000000 6 H 2.162647 3.443846 2.245172 1.078590 2.619790 7 C 2.483629 1.554176 2.543770 2.873663 3.299435 8 H 3.466660 2.218986 3.366998 3.914328 4.231050 9 C 2.873663 2.543770 1.554176 2.483629 3.868818 10 H 3.914327 3.366998 2.218986 3.466660 4.935175 11 H 3.353127 3.709421 1.107147 2.187512 4.318820 12 H 2.187512 1.107147 3.709421 3.353127 2.457084 13 C 2.874520 2.537858 1.554988 2.487996 3.879788 14 H 3.879642 3.299377 2.195668 3.453495 4.912653 15 H 3.291326 3.285720 2.185009 2.780306 4.161633 16 C 2.487996 1.554988 2.537858 2.874521 3.317235 17 H 3.453495 2.195668 3.299376 3.879642 4.246184 18 H 2.780307 2.185009 3.285720 3.291326 3.355388 19 O 2.931920 2.483251 3.490657 3.420096 3.414893 20 O 3.420095 3.490657 2.483251 2.931920 4.209334 21 C 3.240862 3.358750 3.358751 3.240862 3.731816 22 H 4.320570 4.336121 4.336121 4.320570 4.739817 23 H 2.879326 3.465279 3.465279 2.879327 3.141066 6 7 8 9 10 6 H 0.000000 7 C 3.868819 0.000000 8 H 4.935175 1.106384 0.000000 9 C 3.299435 1.557942 2.249948 0.000000 10 H 4.231050 2.249948 2.463622 1.106384 0.000000 11 H 2.457084 3.514802 4.279568 2.202715 2.540029 12 H 4.318820 2.202715 2.540029 3.514802 4.279568 13 C 3.317235 2.927147 3.404973 2.482035 2.790428 14 H 4.246183 3.317951 3.509243 2.716397 2.564094 15 H 3.355387 3.942535 4.474601 3.455354 3.784544 16 C 3.879788 2.482035 2.790427 2.927147 3.404973 17 H 4.912652 2.716397 2.564093 3.317951 3.509243 18 H 4.161634 3.455354 3.784543 3.942535 4.474601 19 O 4.209335 1.444112 2.019025 2.384838 3.126084 20 O 3.414893 2.384837 3.126084 1.444112 2.019025 21 C 3.731817 2.352742 3.123296 2.352742 3.123297 22 H 4.739818 3.165876 3.686755 3.165876 3.686755 23 H 3.141067 2.924810 3.868599 2.924810 3.868599 11 12 13 14 15 11 H 0.000000 12 H 4.815250 0.000000 13 C 2.214495 3.513634 0.000000 14 H 2.556516 4.213698 1.103174 0.000000 15 H 2.525749 4.185558 1.104330 1.764893 0.000000 16 C 3.513634 2.214495 1.545431 2.194956 2.189683 17 H 4.213698 2.556517 2.194956 2.329989 2.916332 18 H 4.185559 2.525748 2.189683 2.916332 2.313378 19 O 4.338589 2.773158 4.236637 4.693200 5.183193 20 O 2.773158 4.338588 3.791574 4.079111 4.638634 21 C 3.910861 3.910861 4.548046 5.016136 5.401383 22 H 4.777285 4.777285 5.522486 5.872541 6.417754 23 H 3.990653 3.990652 4.736318 5.395645 5.425333 16 17 18 19 20 16 C 0.000000 17 H 1.103174 0.000000 18 H 1.104330 1.764893 0.000000 19 O 3.791573 4.079111 4.638633 0.000000 20 O 4.236637 4.693199 5.183194 2.312019 0.000000 21 C 4.548046 5.016135 5.401383 1.439472 1.439472 22 H 5.522486 5.872540 6.417754 2.054370 2.054370 23 H 4.736318 5.395644 5.425333 2.082472 2.082472 21 22 23 21 C 0.000000 22 H 1.098936 0.000000 23 H 1.099047 1.863779 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): 2.0299636 1.1649138 1.0565713 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 387.7798778653 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.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) = -0.113820685691 A.U. after 10 cycles NFock= 9 Conv=0.55D-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=5.99D-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 0.001126667 -0.000106800 0.000068430 2 6 -0.001183860 -0.000245778 -0.000121932 3 6 -0.001183876 0.000245769 -0.000121938 4 6 0.001126651 0.000106783 0.000068423 5 1 0.000395894 0.000115890 -0.000148379 6 1 0.000395891 -0.000115890 -0.000148378 7 6 -0.000225472 0.000018464 -0.000966667 8 1 -0.000011422 -0.000005740 -0.000072712 9 6 -0.000225476 -0.000018469 -0.000966673 10 1 -0.000011423 0.000005739 -0.000072712 11 1 -0.000163289 0.000002489 -0.000011356 12 1 -0.000163288 -0.000002489 -0.000011356 13 6 -0.000757775 0.000108417 0.001072522 14 1 0.000053478 -0.000008435 0.000153708 15 1 -0.000149505 -0.000027591 0.000168927 16 6 -0.000757760 -0.000108415 0.001072536 17 1 0.000053480 0.000008435 0.000153710 18 1 -0.000149503 0.000027594 0.000168928 19 8 0.000220276 -0.000045101 -0.000502031 20 8 0.000220281 0.000045119 -0.000502022 21 6 0.001096171 0.000000008 0.000535343 22 1 0.000065593 0.000000001 0.000173636 23 1 0.000228268 0.000000000 0.000009992 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183876 RMS 0.000446462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000141 at pt 22 Maximum DWI gradient std dev = 0.032184052 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25506 NET REACTION COORDINATE UP TO THIS POINT = 4.63026 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650820 -0.670651 1.465559 2 6 0 0.768282 -1.302391 0.094312 3 6 0 0.768283 1.302391 0.094310 4 6 0 0.650821 0.670653 1.465558 5 1 0 0.573995 -1.309530 2.330908 6 1 0 0.573996 1.309534 2.330906 7 6 0 -0.390343 -0.778985 -0.798062 8 1 0 -0.374236 -1.232719 -1.806875 9 6 0 -0.390342 0.778983 -0.798063 10 1 0 -0.374235 1.232716 -1.806877 11 1 0 0.752160 2.408472 0.140028 12 1 0 0.752159 -2.408473 0.140032 13 6 0 2.079119 0.773198 -0.552215 14 1 0 2.186351 1.165337 -1.577389 15 1 0 2.945524 1.155893 0.015881 16 6 0 2.079118 -0.773200 -0.552214 17 1 0 2.186350 -1.165341 -1.577387 18 1 0 2.945524 -1.155895 0.015882 19 8 0 -1.679455 -1.154944 -0.267900 20 8 0 -1.679454 1.154945 -0.267902 21 6 0 -2.300881 0.000001 0.326061 22 1 0 -3.354853 0.000001 0.014792 23 1 0 -2.118184 0.000002 1.410161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514335 0.000000 3 C 2.405621 2.604781 0.000000 4 C 1.341304 2.405621 1.514335 0.000000 5 H 1.078378 2.245030 3.444162 2.162374 0.000000 6 H 2.162374 3.444162 2.245030 1.078378 2.619064 7 C 2.493940 1.553286 2.543789 2.882611 3.316908 8 H 3.474980 2.219169 3.368477 3.922038 4.245738 9 C 2.882611 2.543789 1.553286 2.493940 3.883594 10 H 3.922038 3.368477 2.219169 3.474980 4.948073 11 H 3.353849 3.711180 1.107144 2.187993 4.319172 12 H 2.187993 1.107144 3.711180 3.353849 2.457510 13 C 2.862892 2.538574 1.554455 2.474259 3.862066 14 H 3.871464 3.300786 2.196424 3.444138 4.898923 15 H 3.271620 3.284767 2.183573 2.757297 4.130595 16 C 2.474259 1.554455 2.538574 2.862892 3.296277 17 H 3.444138 2.196424 3.300785 3.871464 4.230278 18 H 2.757297 2.183573 3.284768 3.271620 3.317695 19 O 2.944419 2.478780 3.487278 3.430432 3.443216 20 O 3.430432 3.487278 2.478781 2.944419 4.231487 21 C 3.234311 3.342109 3.342109 3.234311 3.741550 22 H 4.312762 4.324673 4.324673 4.312762 4.745009 23 H 2.849602 3.429194 3.429194 2.849602 3.132168 6 7 8 9 10 6 H 0.000000 7 C 3.883594 0.000000 8 H 4.948073 1.106272 0.000000 9 C 3.316908 1.557968 2.250535 0.000000 10 H 4.245738 2.250535 2.465436 1.106272 0.000000 11 H 2.457510 3.513575 4.279892 2.200127 2.538032 12 H 4.319172 2.200127 2.538032 3.513575 4.279892 13 C 3.296277 2.927107 3.408346 2.481676 2.793614 14 H 4.230278 3.320706 3.515671 2.719552 2.571732 15 H 3.317694 3.941353 4.477579 3.454355 3.788027 16 C 3.862066 2.481676 2.793614 2.927106 3.408346 17 H 4.898923 2.719552 2.571731 3.320706 3.515671 18 H 4.130595 3.454355 3.788027 3.941353 4.477579 19 O 4.231488 1.443685 2.019427 2.383896 3.126175 20 O 3.443217 2.383896 3.126175 1.443685 2.019427 21 C 3.741550 2.349601 3.127455 2.349601 3.127455 22 H 4.745010 3.171100 3.704342 3.171100 3.704342 23 H 3.132169 2.910070 3.861383 2.910070 3.861383 11 12 13 14 15 11 H 0.000000 12 H 4.816945 0.000000 13 C 2.216787 3.516114 0.000000 14 H 2.559650 4.216463 1.102839 0.000000 15 H 2.528876 4.187000 1.104467 1.764920 0.000000 16 C 3.516114 2.216787 1.546398 2.195543 2.189701 17 H 4.216463 2.559650 2.195543 2.330679 2.915987 18 H 4.187000 2.528876 2.189701 2.915986 2.311789 19 O 4.333254 2.765951 4.233845 4.694989 5.177927 20 O 2.765951 4.333254 3.788593 4.081582 4.633676 21 C 3.893122 3.893122 4.533608 5.011624 5.381177 22 H 4.762770 4.762770 5.517915 5.882006 6.405533 23 H 3.956368 3.956368 4.697458 5.367726 5.377848 16 17 18 19 20 16 C 0.000000 17 H 1.102839 0.000000 18 H 1.104467 1.764920 0.000000 19 O 3.788593 4.081581 4.633676 0.000000 20 O 4.233845 4.694988 5.177927 2.309889 0.000000 21 C 4.533608 5.011624 5.381177 1.439743 1.439743 22 H 5.517915 5.882006 6.405533 2.054453 2.054453 23 H 4.697458 5.367726 5.377848 2.083813 2.083813 21 22 23 21 C 0.000000 22 H 1.098975 0.000000 23 H 1.099386 1.864512 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): 2.0281872 1.1668962 1.0586583 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 387.8799475662 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.chk" B after Tr= 0.000820 0.000000 0.001004 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) = -0.114008313363 A.U. after 10 cycles NFock= 9 Conv=0.73D-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 0.000105083 -0.000051868 0.000076869 2 6 -0.000133044 0.000002046 0.000036405 3 6 -0.000133046 -0.000002048 0.000036406 4 6 0.000105087 0.000051863 0.000076868 5 1 0.000051863 0.000052815 -0.000091439 6 1 0.000051863 -0.000052814 -0.000091437 7 6 -0.000049381 -0.000006755 -0.000128718 8 1 0.000007267 -0.000000491 -0.000007748 9 6 -0.000049381 0.000006756 -0.000128716 10 1 0.000007267 0.000000491 -0.000007748 11 1 -0.000016075 -0.000010174 0.000003693 12 1 -0.000016075 0.000010174 0.000003693 13 6 -0.000029505 0.000020859 0.000180480 14 1 0.000009981 -0.000005642 0.000041937 15 1 -0.000026928 -0.000005093 0.000016123 16 6 -0.000029501 -0.000020859 0.000180484 17 1 0.000009981 0.000005642 0.000041939 18 1 -0.000026927 0.000005093 0.000016122 19 8 -0.000303701 0.000196847 -0.000395953 20 8 -0.000303702 -0.000196845 -0.000395957 21 6 0.000458768 0.000000002 0.000508405 22 1 0.000188335 0.000000000 0.000187743 23 1 0.000121770 0.000000000 -0.000159450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508405 RMS 0.000141068 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 = 0.000000235 at pt 15 Maximum DWI gradient std dev = 0.087905312 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24031 NET REACTION COORDINATE UP TO THIS POINT = 4.87057 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649289 -0.670676 1.465608 2 6 0 0.765488 -1.302376 0.094225 3 6 0 0.765489 1.302375 0.094223 4 6 0 0.649289 0.670679 1.465607 5 1 0 0.575838 -1.309566 2.331006 6 1 0 0.575839 1.309570 2.331003 7 6 0 -0.390645 -0.779317 -0.801584 8 1 0 -0.372204 -1.233557 -1.809964 9 6 0 -0.390645 0.779316 -0.801585 10 1 0 -0.372203 1.233554 -1.809966 11 1 0 0.748744 2.408439 0.139972 12 1 0 0.748743 -2.408440 0.139976 13 6 0 2.078423 0.773274 -0.548245 14 1 0 2.189116 1.165390 -1.572965 15 1 0 2.942919 1.155889 0.022779 16 6 0 2.078423 -0.773276 -0.548244 17 1 0 2.189115 -1.165394 -1.572964 18 1 0 2.942918 -1.155890 0.022781 19 8 0 -1.683294 -1.152335 -0.277052 20 8 0 -1.683294 1.152335 -0.277054 21 6 0 -2.285118 0.000001 0.342874 22 1 0 -3.349303 0.000001 0.068826 23 1 0 -2.064032 0.000002 1.420134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514344 0.000000 3 C 2.405646 2.604751 0.000000 4 C 1.341355 2.405646 1.514344 0.000000 5 H 1.078187 2.244818 3.444039 2.162332 0.000000 6 H 2.162332 3.444039 2.244818 1.078187 2.619135 7 C 2.496683 1.553289 2.544123 2.885153 3.320899 8 H 3.477018 2.219238 3.369158 3.924147 4.248787 9 C 2.885153 2.544123 1.553289 2.496683 3.887241 10 H 3.924147 3.369158 2.219238 3.477018 4.951150 11 H 3.353827 3.711135 1.107136 2.187924 4.319038 12 H 2.187924 1.107136 3.711135 3.353827 2.457241 13 C 2.860599 2.538679 1.554513 2.471548 3.858247 14 H 3.869772 3.300926 2.196587 3.442198 4.895821 15 H 3.267848 3.284718 2.183521 2.752802 4.124251 16 C 2.471548 1.554513 2.538679 2.860599 3.291724 17 H 3.442198 2.196587 3.300925 3.869772 4.226633 18 H 2.752802 2.183521 3.284718 3.267849 3.309771 19 O 2.951238 2.481309 3.487117 3.435286 3.454036 20 O 3.435285 3.487117 2.481309 2.951238 4.238704 21 C 3.212645 3.326291 3.326291 3.212645 3.721922 22 H 4.288303 4.316056 4.316056 4.288303 4.715840 23 H 2.795352 3.385323 3.385323 2.795352 3.084407 6 7 8 9 10 6 H 0.000000 7 C 3.887241 0.000000 8 H 4.951151 1.106121 0.000000 9 C 3.320899 1.558634 2.251406 0.000000 10 H 4.248787 2.251406 2.467111 1.106121 0.000000 11 H 2.457241 3.513763 4.280527 2.199722 2.537545 12 H 4.319038 2.199722 2.537545 3.513763 4.280527 13 C 3.291724 2.927631 3.409528 2.482038 2.794525 14 H 4.226633 3.321459 3.517312 2.720156 2.573164 15 H 3.309771 3.941731 4.478665 3.454566 3.788802 16 C 3.858247 2.482038 2.794525 2.927631 3.409528 17 H 4.895821 2.720155 2.573164 3.321458 3.517311 18 H 4.124251 3.454566 3.788802 3.941731 4.478665 19 O 4.238704 1.444028 2.018755 2.382720 3.124300 20 O 3.454036 2.382720 3.124300 1.444028 2.018755 21 C 3.721922 2.346519 3.132989 2.346519 3.132989 22 H 4.715841 3.180976 3.730232 3.180976 3.730232 23 H 3.084408 2.888528 3.849349 2.888528 3.849349 11 12 13 14 15 11 H 0.000000 12 H 4.816879 0.000000 13 C 2.217082 3.516390 0.000000 14 H 2.560077 4.216765 1.102751 0.000000 15 H 2.529233 4.187192 1.104452 1.764854 0.000000 16 C 3.516390 2.217082 1.546551 2.195617 2.189771 17 H 4.216764 2.560077 2.195617 2.330785 2.915985 18 H 4.187192 2.529233 2.189771 2.915985 2.311779 19 O 4.332186 2.768847 4.234623 4.695402 5.178768 20 O 2.768847 4.332186 3.790481 4.083517 4.635920 21 C 3.878926 3.878926 4.520237 5.004733 5.363852 22 H 4.753907 4.753906 5.517150 5.893021 6.397675 23 H 3.918048 3.918048 4.651065 5.329733 5.325245 16 17 18 19 20 16 C 0.000000 17 H 1.102751 0.000000 18 H 1.104452 1.764854 0.000000 19 O 3.790481 4.083517 4.635920 0.000000 20 O 4.234623 4.695402 5.178768 2.304670 0.000000 21 C 4.520237 5.004732 5.363852 1.440270 1.440270 22 H 5.517150 5.893021 6.397675 2.055017 2.055017 23 H 4.651065 5.329733 5.325245 2.086453 2.086453 21 22 23 21 C 0.000000 22 H 1.098904 0.000000 23 H 1.099713 1.864928 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): 2.0267733 1.1684971 1.0611336 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 387.9873695438 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone IRC PM6.chk" B after Tr= 0.000698 0.000000 0.000952 Rot= 1.000000 0.000000 -0.000210 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.114056269165 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-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 -0.000016288 -0.000008052 -0.000003233 2 6 -0.000014375 -0.000001389 -0.000009777 3 6 -0.000014375 0.000001388 -0.000009779 4 6 -0.000016297 0.000008050 -0.000003234 5 1 -0.000001812 0.000000777 -0.000002522 6 1 -0.000001814 -0.000000777 -0.000002523 7 6 -0.000032591 -0.000007701 -0.000036119 8 1 0.000004101 0.000003671 -0.000000882 9 6 -0.000032593 0.000007699 -0.000036127 10 1 0.000004100 -0.000003672 -0.000000882 11 1 -0.000000627 -0.000000616 -0.000000570 12 1 -0.000000627 0.000000616 -0.000000571 13 6 0.000000778 0.000001627 0.000022086 14 1 0.000000962 -0.000000846 0.000005090 15 1 -0.000003603 -0.000000736 0.000001651 16 6 0.000000779 -0.000001629 0.000022085 17 1 0.000000963 0.000000845 0.000005090 18 1 -0.000003604 0.000000737 0.000001653 19 8 -0.000126591 0.000216080 0.000144807 20 8 -0.000126584 -0.000216073 0.000144823 21 6 0.000051109 -0.000000001 0.000036764 22 1 0.000384965 0.000000000 0.000095479 23 1 -0.000055976 -0.000000001 -0.000373309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384965 RMS 0.000083270 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 = 0.000000811 at pt 21 Maximum DWI gradient std dev = 0.426650515 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25109 NET REACTION COORDINATE UP TO THIS POINT = 5.12166 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000337 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.006154 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10790 -5.12166 2 -0.10785 -4.87057 3 -0.10767 -4.63026 4 -0.10712 -4.37520 5 -0.10601 -4.12203 6 -0.10389 -3.86679 7 -0.10036 -3.60959 8 -0.09539 -3.35192 9 -0.08915 -3.09412 10 -0.08184 -2.83629 11 -0.07369 -2.57844 12 -0.06491 -2.32059 13 -0.05570 -2.06274 14 -0.04627 -1.80490 15 -0.03681 -1.54706 16 -0.02758 -1.28922 17 -0.01889 -1.03139 18 -0.01117 -0.77356 19 -0.00505 -0.51572 20 -0.00122 -0.25788 21 0.00000 0.00000 22 -0.00096 0.25779 23 -0.00328 0.51554 24 -0.00630 0.77332 25 -0.00962 1.03111 26 -0.01298 1.28891 27 -0.01627 1.54672 28 -0.01940 1.80455 29 -0.02234 2.06239 30 -0.02508 2.32024 31 -0.02760 2.57809 32 -0.02991 2.83595 33 -0.03201 3.09382 34 -0.03392 3.35168 35 -0.03565 3.60954 36 -0.03720 3.86741 37 -0.03860 4.12526 38 -0.03986 4.38312 39 -0.04098 4.64097 40 -0.04198 4.89881 41 -0.04288 5.15665 42 -0.04368 5.41449 43 -0.04440 5.67232 44 -0.04505 5.93016 45 -0.04562 6.18801 46 -0.04615 6.44586 47 -0.04661 6.70372 48 -0.04703 6.96159 49 -0.04741 7.21946 50 -0.04775 7.47734 51 -0.04806 7.73522 52 -0.04833 7.99310 53 -0.04858 8.25099 54 -0.04880 8.50888 55 -0.04899 8.76676 56 -0.04916 9.02465 57 -0.04931 9.28254 58 -0.04945 9.54043 59 -0.04956 9.79832 60 -0.04966 10.05621 61 -0.04975 10.31411 62 -0.04983 10.57200 63 -0.04989 10.82989 64 -0.04994 11.08779 65 -0.04999 11.34568 66 -0.05003 11.60357 -------------------------------------------------------------------------- Total number of points: 65 Total number of gradient calculations: 66 Total number of Hessian calculations: 66 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649289 -0.670676 1.465608 2 6 0 0.765488 -1.302376 0.094225 3 6 0 0.765489 1.302375 0.094223 4 6 0 0.649289 0.670679 1.465607 5 1 0 0.575838 -1.309566 2.331006 6 1 0 0.575839 1.309570 2.331003 7 6 0 -0.390645 -0.779317 -0.801584 8 1 0 -0.372204 -1.233557 -1.809964 9 6 0 -0.390645 0.779316 -0.801585 10 1 0 -0.372203 1.233554 -1.809966 11 1 0 0.748744 2.408439 0.139972 12 1 0 0.748743 -2.408440 0.139976 13 6 0 2.078423 0.773274 -0.548245 14 1 0 2.189116 1.165390 -1.572965 15 1 0 2.942919 1.155889 0.022779 16 6 0 2.078423 -0.773276 -0.548244 17 1 0 2.189115 -1.165394 -1.572964 18 1 0 2.942918 -1.155890 0.022781 19 8 0 -1.683294 -1.152335 -0.277052 20 8 0 -1.683294 1.152335 -0.277054 21 6 0 -2.285118 0.000001 0.342874 22 1 0 -3.349303 0.000001 0.068826 23 1 0 -2.064032 0.000002 1.420134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514344 0.000000 3 C 2.405646 2.604751 0.000000 4 C 1.341355 2.405646 1.514344 0.000000 5 H 1.078187 2.244818 3.444039 2.162332 0.000000 6 H 2.162332 3.444039 2.244818 1.078187 2.619135 7 C 2.496683 1.553289 2.544123 2.885153 3.320899 8 H 3.477018 2.219238 3.369158 3.924147 4.248787 9 C 2.885153 2.544123 1.553289 2.496683 3.887241 10 H 3.924147 3.369158 2.219238 3.477018 4.951150 11 H 3.353827 3.711135 1.107136 2.187924 4.319038 12 H 2.187924 1.107136 3.711135 3.353827 2.457241 13 C 2.860599 2.538679 1.554513 2.471548 3.858247 14 H 3.869772 3.300926 2.196587 3.442198 4.895821 15 H 3.267848 3.284718 2.183521 2.752802 4.124251 16 C 2.471548 1.554513 2.538679 2.860599 3.291724 17 H 3.442198 2.196587 3.300925 3.869772 4.226633 18 H 2.752802 2.183521 3.284718 3.267849 3.309771 19 O 2.951238 2.481309 3.487117 3.435286 3.454036 20 O 3.435285 3.487117 2.481309 2.951238 4.238704 21 C 3.212645 3.326291 3.326291 3.212645 3.721922 22 H 4.288303 4.316056 4.316056 4.288303 4.715840 23 H 2.795352 3.385323 3.385323 2.795352 3.084407 6 7 8 9 10 6 H 0.000000 7 C 3.887241 0.000000 8 H 4.951151 1.106121 0.000000 9 C 3.320899 1.558634 2.251406 0.000000 10 H 4.248787 2.251406 2.467111 1.106121 0.000000 11 H 2.457241 3.513763 4.280527 2.199722 2.537545 12 H 4.319038 2.199722 2.537545 3.513763 4.280527 13 C 3.291724 2.927631 3.409528 2.482038 2.794525 14 H 4.226633 3.321459 3.517312 2.720156 2.573164 15 H 3.309771 3.941731 4.478665 3.454566 3.788802 16 C 3.858247 2.482038 2.794525 2.927631 3.409528 17 H 4.895821 2.720155 2.573164 3.321458 3.517311 18 H 4.124251 3.454566 3.788802 3.941731 4.478665 19 O 4.238704 1.444028 2.018755 2.382720 3.124300 20 O 3.454036 2.382720 3.124300 1.444028 2.018755 21 C 3.721922 2.346519 3.132989 2.346519 3.132989 22 H 4.715841 3.180976 3.730232 3.180976 3.730232 23 H 3.084408 2.888528 3.849349 2.888528 3.849349 11 12 13 14 15 11 H 0.000000 12 H 4.816879 0.000000 13 C 2.217082 3.516390 0.000000 14 H 2.560077 4.216765 1.102751 0.000000 15 H 2.529233 4.187192 1.104452 1.764854 0.000000 16 C 3.516390 2.217082 1.546551 2.195617 2.189771 17 H 4.216764 2.560077 2.195617 2.330785 2.915985 18 H 4.187192 2.529233 2.189771 2.915985 2.311779 19 O 4.332186 2.768847 4.234623 4.695402 5.178768 20 O 2.768847 4.332186 3.790481 4.083517 4.635920 21 C 3.878926 3.878926 4.520237 5.004733 5.363852 22 H 4.753907 4.753906 5.517150 5.893021 6.397675 23 H 3.918048 3.918048 4.651065 5.329733 5.325245 16 17 18 19 20 16 C 0.000000 17 H 1.102751 0.000000 18 H 1.104452 1.764854 0.000000 19 O 3.790481 4.083517 4.635920 0.000000 20 O 4.234623 4.695402 5.178768 2.304670 0.000000 21 C 4.520237 5.004732 5.363852 1.440270 1.440270 22 H 5.517150 5.893021 6.397675 2.055017 2.055017 23 H 4.651065 5.329733 5.325245 2.086453 2.086453 21 22 23 21 C 0.000000 22 H 1.098904 0.000000 23 H 1.099713 1.864928 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): 2.0267733 1.1684971 1.0611336 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16087 -1.10565 -1.04401 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95214 -0.85726 -0.80243 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63755 -0.61710 -0.58681 Alpha occ. eigenvalues -- -0.55831 -0.53878 -0.51919 -0.51495 -0.50929 Alpha occ. eigenvalues -- -0.48823 -0.48545 -0.47210 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38062 -0.37890 -0.35036 Alpha virt. eigenvalues -- 0.03703 0.06154 0.08177 0.11362 0.12288 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19105 Alpha virt. eigenvalues -- 0.19564 0.20017 0.20334 0.20883 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22706 0.22744 Alpha virt. eigenvalues -- 0.23015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159085 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122500 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122500 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159085 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854599 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854599 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.899108 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862709 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.899108 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862709 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858974 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858974 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.271159 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867850 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.858614 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.271159 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867850 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858614 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483926 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483926 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773289 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865744 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.883921 Mulliken charges: 1 1 C -0.159085 2 C -0.122500 3 C -0.122500 4 C -0.159085 5 H 0.145401 6 H 0.145401 7 C 0.100892 8 H 0.137291 9 C 0.100892 10 H 0.137291 11 H 0.141026 12 H 0.141026 13 C -0.271159 14 H 0.132150 15 H 0.141386 16 C -0.271159 17 H 0.132150 18 H 0.141386 19 O -0.483926 20 O -0.483926 21 C 0.226711 22 H 0.134256 23 H 0.116079 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013684 2 C 0.018527 3 C 0.018527 4 C -0.013684 7 C 0.238183 9 C 0.238183 13 C 0.002377 16 C 0.002377 19 O -0.483926 20 O -0.483926 21 C 0.477045 APT charges: 1 1 C -0.159085 2 C -0.122500 3 C -0.122500 4 C -0.159085 5 H 0.145401 6 H 0.145401 7 C 0.100892 8 H 0.137291 9 C 0.100892 10 H 0.137291 11 H 0.141026 12 H 0.141026 13 C -0.271159 14 H 0.132150 15 H 0.141386 16 C -0.271159 17 H 0.132150 18 H 0.141386 19 O -0.483926 20 O -0.483926 21 C 0.226711 22 H 0.134256 23 H 0.116079 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013684 2 C 0.018527 3 C 0.018527 4 C -0.013684 7 C 0.238183 9 C 0.238183 13 C 0.002377 16 C 0.002377 19 O -0.483926 20 O -0.483926 21 C 0.477045 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2726 Y= 0.0000 Z= -0.0532 Tot= 2.2732 N-N= 3.879873695438D+02 E-N=-6.995769767300D+02 KE=-3.767439025361D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.560 0.000 61.820 -5.064 0.000 43.105 This type of calculation cannot be archived. VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 0 hours 4 minutes 22.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 12:23:39 2018.