Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8828. 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 14-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.08111 0.77122 -0.57432 C 0.9907 1.35669 0.29092 C 0.60045 0.70404 1.4525 C 0.6004 -0.70391 1.45255 C 0.99062 -1.35667 0.29102 C 2.08108 -0.77134 -0.57425 H 2.01846 1.15686 -1.60869 H 0.83635 2.43008 0.1888 H 0.13869 1.2495 2.27022 H 0.13859 -1.24928 2.27031 H 0.8362 -2.43006 0.18899 H 2.01845 -1.15708 -1.60858 C -2.40415 0. 0.32804 C -0.62255 -0.69969 -0.95574 C -0.62256 0.69967 -0.95577 H -2.23802 0.00002 1.41325 H -0.29518 -1.41438 -1.68641 H -0.29518 1.41434 -1.68645 H -3.44966 0. -0.00463 O -1.74928 -1.16427 -0.24381 O -1.74929 1.16426 -0.24384 H 3.0547 1.13687 -0.18268 H 3.05464 -1.13698 -0.18253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.081110 0.771224 -0.574324 2 6 0 0.990699 1.356693 0.290921 3 6 0 0.600446 0.704039 1.452495 4 6 0 0.600398 -0.703906 1.452546 5 6 0 0.990616 -1.356673 0.291020 6 6 0 2.081083 -0.771339 -0.574246 7 1 0 2.018457 1.156862 -1.608694 8 1 0 0.836347 2.430076 0.188801 9 1 0 0.138685 1.249504 2.270221 10 1 0 0.138590 -1.249279 2.270306 11 1 0 0.836201 -2.430055 0.188985 12 1 0 2.018454 -1.157081 -1.608578 13 6 0 -2.404152 0.000003 0.328040 14 6 0 -0.622553 -0.699688 -0.955742 15 6 0 -0.622560 0.699670 -0.955768 16 1 0 -2.238016 0.000019 1.413254 17 1 0 -0.295176 -1.414375 -1.686411 18 1 0 -0.295181 1.414344 -1.686449 19 1 0 -3.449657 -0.000003 -0.004627 20 8 0 -1.749284 -1.164268 -0.243813 21 8 0 -1.749286 1.164263 -0.243844 22 1 0 3.054697 1.136871 -0.182678 23 1 0 3.054642 -1.136983 -0.182531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510106 0.000000 3 C 2.510951 1.388348 0.000000 4 C 2.911480 2.397452 1.407945 0.000000 5 C 2.542822 2.713366 2.397455 1.388351 0.000000 6 C 1.542563 2.542827 2.911478 2.510948 1.510106 7 H 1.105696 2.169045 3.403922 3.852861 3.314095 8 H 2.209883 1.089222 2.152156 3.387413 3.791268 9 H 3.477528 2.157556 1.086016 2.167391 3.381595 10 H 3.993462 3.381589 2.167389 1.086016 2.157558 11 H 3.518611 3.791269 3.387415 2.152157 1.089222 12 H 2.189056 3.314127 3.852880 3.403929 2.169046 13 C 4.639679 3.656091 3.284460 3.284406 3.656007 14 C 3.101428 2.895765 3.043975 2.701014 2.142046 15 C 2.731383 2.142082 2.701017 3.043949 2.895749 16 H 4.816645 3.677607 2.924731 2.924662 3.677511 17 H 3.414720 3.638974 3.891343 3.340639 2.359412 18 H 2.701330 2.359407 3.340606 3.891315 3.638982 19 H 5.613264 4.652390 4.361446 4.361396 4.652310 20 O 4.304333 3.761475 3.448081 2.934378 2.798235 21 O 3.864664 2.798307 2.934385 3.448015 3.761417 22 H 1.111286 2.129015 2.980685 3.476493 3.271480 23 H 2.177733 3.271458 3.476457 2.980662 2.129018 6 7 8 9 10 6 C 0.000000 7 H 2.189055 0.000000 8 H 3.518617 2.499889 0.000000 9 H 3.993458 4.311393 2.492547 0.000000 10 H 3.477525 4.936604 4.284528 2.498783 0.000000 11 H 2.209885 4.182745 4.860131 4.284533 2.492547 12 H 1.105695 2.313943 4.182779 4.936625 4.311395 13 C 4.639657 4.964749 4.052836 3.435017 3.434915 14 C 2.731359 3.293639 3.637828 3.845214 3.359877 15 C 3.101469 2.758679 2.536287 3.359883 3.845166 16 H 4.816613 5.346776 4.105627 2.818566 2.818429 17 H 2.701298 3.459797 4.424542 4.789512 3.983845 18 H 3.414797 2.329220 2.414256 3.983798 4.789463 19 H 5.613244 5.814778 4.930774 4.428589 4.428490 20 O 3.864620 4.631028 4.448815 3.963722 3.145169 21 O 4.304352 4.007338 2.911179 3.145191 3.963611 22 H 2.177732 1.762871 2.594504 3.812155 4.496056 23 H 1.111285 2.892982 4.216946 4.496011 3.812136 11 12 13 14 15 11 H 0.000000 12 H 2.499884 0.000000 13 C 4.052704 4.964753 0.000000 14 C 2.536244 2.758681 2.304725 0.000000 15 C 3.637805 3.293727 2.304727 1.399358 0.000000 16 H 4.105472 5.346764 1.097857 2.951517 2.951521 17 H 2.414276 2.329193 3.241336 1.073234 2.260576 18 H 4.424554 3.459942 3.241340 2.260583 1.073234 19 H 4.930641 5.814785 1.097155 3.063772 3.063770 20 O 2.911059 4.007304 1.453064 1.411453 2.291430 21 O 4.448731 4.631091 1.453066 2.291427 1.411451 22 H 4.216968 2.892958 5.599316 4.182433 3.782992 23 H 2.594521 1.762867 5.599272 3.782968 4.182464 16 17 18 19 20 16 H 0.000000 17 H 3.922125 0.000000 18 H 3.922127 2.828719 0.000000 19 H 1.865063 3.844424 3.844427 0.000000 20 O 2.083337 2.063510 3.293153 2.074606 0.000000 21 O 2.083337 3.293146 2.063509 2.074609 2.328531 22 H 5.643779 4.471210 3.682391 6.605362 5.327027 23 H 5.643716 3.682375 4.471281 6.605322 4.804394 21 22 23 21 O 0.000000 22 H 4.804450 0.000000 23 H 5.327027 2.273854 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9533848 1.0813657 0.9942211 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1381711718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.615377216513E-02 A.U. after 18 cycles NFock= 17 Conv=0.28D-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=8.28D-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=5.86D-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 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65826 -0.63423 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55265 -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 4.264550 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096670 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174457 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174470 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.096657 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264553 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870738 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867943 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856687 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856687 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 0.870737 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.786555 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.993874 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993873 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.873671 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.825329 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825328 19 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.871907 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425868 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.425864 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857820 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857820 Mulliken charges: 1 1 C -0.264550 2 C -0.096670 3 C -0.174457 4 C -0.174470 5 C -0.096657 6 C -0.264553 7 H 0.129262 8 H 0.132057 9 H 0.143313 10 H 0.143313 11 H 0.132058 12 H 0.129263 13 C 0.213445 14 C 0.006126 15 C 0.006127 16 H 0.126329 17 H 0.174671 18 H 0.174672 19 H 0.128093 20 O -0.425868 21 O -0.425864 22 H 0.142180 23 H 0.142180 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006893 2 C 0.035387 3 C -0.031144 4 C -0.031157 5 C 0.035400 6 C 0.006890 13 C 0.467867 14 C 0.180797 15 C 0.180799 20 O -0.425868 21 O -0.425864 APT charges: 1 1 C -0.264550 2 C -0.096670 3 C -0.174457 4 C -0.174470 5 C -0.096657 6 C -0.264553 7 H 0.129262 8 H 0.132057 9 H 0.143313 10 H 0.143313 11 H 0.132058 12 H 0.129263 13 C 0.213445 14 C 0.006126 15 C 0.006127 16 H 0.126329 17 H 0.174671 18 H 0.174672 19 H 0.128093 20 O -0.425868 21 O -0.425864 22 H 0.142180 23 H 0.142180 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006893 2 C 0.035387 3 C -0.031144 4 C -0.031157 5 C 0.035400 6 C 0.006890 13 C 0.467867 14 C 0.180797 15 C 0.180799 20 O -0.425868 21 O -0.425864 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1530 Y= 0.0000 Z= -0.8208 Tot= 1.4153 N-N= 3.821381711718D+02 E-N=-6.880690276747D+02 KE=-3.752883431798D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.132 0.001 83.075 0.860 -0.001 68.591 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010188 -0.000000551 -0.000001982 2 6 0.000004636 0.000001019 0.000010414 3 6 -0.000000298 0.000006793 -0.000005117 4 6 0.000000127 -0.000007536 -0.000005697 5 6 0.000004547 -0.000000489 0.000011125 6 6 -0.000010570 0.000001327 -0.000002003 7 1 0.000000938 0.000000568 0.000001766 8 1 0.000001294 0.000000718 -0.000000100 9 1 0.000000162 -0.000000415 -0.000000402 10 1 0.000000524 0.000000179 -0.000000210 11 1 0.000001304 -0.000001083 -0.000000047 12 1 0.000000793 -0.000000510 0.000001433 13 6 0.000001806 0.000000334 0.000007808 14 6 -0.000000857 0.000013110 -0.000007722 15 6 -0.000001268 -0.000013098 -0.000008960 16 1 0.000001199 0.000000047 0.000000433 17 1 -0.000000619 -0.000002296 0.000000325 18 1 -0.000000876 0.000001763 0.000000663 19 1 0.000001205 0.000000110 -0.000001389 20 8 0.000003066 0.000002567 -0.000001480 21 8 0.000004054 -0.000002486 -0.000001014 22 1 -0.000000634 -0.000000588 0.000000795 23 1 -0.000000345 0.000000517 0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013110 RMS 0.000004318 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2579 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118222 0.771113 -0.578455 2 6 0 1.040936 1.360617 0.299509 3 6 0 0.639661 0.709663 1.445266 4 6 0 0.639613 -0.709531 1.445318 5 6 0 1.040853 -1.360598 0.299609 6 6 0 2.118195 -0.771229 -0.578377 7 1 0 2.052456 1.157266 -1.612132 8 1 0 0.875713 2.431143 0.184711 9 1 0 0.165852 1.246946 2.261744 10 1 0 0.165757 -1.246721 2.261829 11 1 0 0.875566 -2.431123 0.184894 12 1 0 2.052453 -1.157486 -1.612016 13 6 0 -2.367175 0.000002 0.324375 14 6 0 -0.597453 -0.692657 -0.971334 15 6 0 -0.597460 0.692637 -0.971359 16 1 0 -2.200349 0.000018 1.409459 17 1 0 -0.242687 -1.421161 -1.674764 18 1 0 -0.242692 1.421130 -1.674801 19 1 0 -3.412667 -0.000004 -0.008136 20 8 0 -1.711523 -1.164678 -0.247266 21 8 0 -1.711525 1.164672 -0.247297 22 1 0 3.094100 1.136013 -0.189974 23 1 0 3.094045 -1.136126 -0.189827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509597 0.000000 3 C 2.507063 1.377506 0.000000 4 C 2.911056 2.399886 1.419194 0.000000 5 C 2.544781 2.721215 2.399888 1.377509 0.000000 6 C 1.542341 2.544786 2.911054 2.507061 1.509597 7 H 1.105409 2.172303 3.397650 3.850852 3.319298 8 H 2.209514 1.089267 2.146676 3.392449 3.797074 9 H 3.479209 2.151525 1.086188 2.172280 3.378592 10 H 3.993868 3.378587 2.172279 1.086187 2.151526 11 H 3.518694 3.797075 3.392451 2.146677 1.089267 12 H 2.189079 3.319328 3.850870 3.397657 2.172304 13 C 4.639882 3.669756 3.286500 3.286446 3.669673 14 C 3.109962 2.918097 3.055635 2.714926 2.178414 15 C 2.745079 2.178450 2.714928 3.055610 2.918082 16 H 4.816269 3.686346 2.927548 2.927478 3.686249 17 H 3.403212 3.644686 3.879889 3.319605 2.355693 18 H 2.682986 2.355688 3.319571 3.879861 3.644694 19 H 5.613432 4.666960 4.363184 4.363133 4.666880 20 O 4.303942 3.775196 3.450490 2.932548 2.813010 21 O 3.864132 2.813082 2.932555 3.450425 3.775140 22 H 1.111939 2.122622 2.979943 3.479184 3.269340 23 H 2.177343 3.269317 3.479148 2.979920 2.122625 6 7 8 9 10 6 C 0.000000 7 H 2.189078 0.000000 8 H 3.518700 2.497225 0.000000 9 H 3.993865 4.309784 2.494051 0.000000 10 H 3.479206 4.934203 4.283123 2.493667 0.000000 11 H 2.209515 4.182213 4.862266 4.283128 2.494051 12 H 1.105408 2.314752 4.182248 4.934225 4.309787 13 C 4.639861 4.962102 4.055401 3.424105 3.424002 14 C 2.745056 3.294671 3.642085 3.846750 3.367910 15 C 3.110003 2.765597 2.555218 3.367916 3.846701 16 H 4.816237 5.343743 4.107619 2.807156 2.807018 17 H 2.682954 3.452520 4.421393 4.773028 3.961567 18 H 3.403288 2.311116 2.393479 3.961519 4.772977 19 H 5.613412 5.812026 4.933343 4.417357 4.417257 20 O 3.864088 4.628371 4.450879 3.954187 3.134719 21 O 4.303961 4.003796 2.912796 3.134740 3.954076 22 H 2.177342 1.762955 2.595957 3.820715 4.501550 23 H 1.111938 2.892664 4.217426 4.501505 3.820697 11 12 13 14 15 11 H 0.000000 12 H 2.497219 0.000000 13 C 4.055268 4.962107 0.000000 14 C 2.555174 2.765600 2.300120 0.000000 15 C 3.642061 3.294759 2.300122 1.385294 0.000000 16 H 4.107464 5.343731 1.097834 2.952499 2.952502 17 H 2.393500 2.311088 3.244952 1.073029 2.255834 18 H 4.421405 3.452664 3.244956 2.255840 1.073030 19 H 4.933209 5.812033 1.097095 3.054987 3.054986 20 O 2.912674 4.003762 1.453663 1.410046 2.283652 21 O 4.450795 4.628435 1.453665 2.283650 1.410044 22 H 4.217449 2.892640 5.601840 4.193104 3.799310 23 H 2.595974 1.762950 5.601797 3.799287 4.193135 16 17 18 19 20 16 H 0.000000 17 H 3.919773 0.000000 18 H 3.919776 2.842291 0.000000 19 H 1.865286 3.853065 3.853068 0.000000 20 O 2.083317 2.064222 3.298746 2.075462 0.000000 21 O 2.083317 3.298739 2.064221 2.075465 2.329351 22 H 5.646226 4.458463 3.663357 6.607694 5.328271 23 H 5.646163 3.663341 4.458534 6.607654 4.805996 21 22 23 21 O 0.000000 22 H 4.806052 0.000000 23 H 5.328272 2.272139 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9491489 1.0783185 0.9916782 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9734224937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.071568 -0.000001 -0.007563 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) = -0.710916671432E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-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 -0.000340077 -0.000037762 0.000155112 2 6 0.008161280 0.003130906 0.007037091 3 6 0.000546101 0.002551072 -0.000943778 4 6 0.000546361 -0.002551884 -0.000944137 5 6 0.008161243 -0.003130400 0.007038609 6 6 -0.000340485 0.000038560 0.000155095 7 1 -0.000262807 0.000026680 0.000066153 8 1 0.000201975 0.000071252 0.000083836 9 1 -0.000527348 -0.000159776 -0.000256301 10 1 -0.000527006 0.000159573 -0.000256137 11 1 0.000201929 -0.000071593 0.000083870 12 1 -0.000262962 -0.000026604 0.000065815 13 6 -0.000643860 0.000000349 0.000365743 14 6 -0.007920970 0.002548684 -0.007698088 15 6 -0.007921066 -0.002548706 -0.007698577 16 1 -0.000014550 0.000000043 0.000020421 17 1 0.000599198 -0.000106629 0.000967539 18 1 0.000598929 0.000106121 0.000967898 19 1 -0.000043672 0.000000101 0.000030969 20 8 -0.000227066 -0.000320969 0.000611092 21 8 -0.000226457 0.000321081 0.000611612 22 1 0.000120504 -0.000068135 -0.000232193 23 1 0.000120808 0.000068038 -0.000231642 ------------------------------------------------------------------- Cartesian Forces: Max 0.008161280 RMS 0.002771291 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 = 0.000019543 at pt 19 Maximum DWI gradient std dev = 0.030169314 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.25777 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.117835 0.771065 -0.578166 2 6 0 1.054195 1.365449 0.311565 3 6 0 0.640717 0.714178 1.443309 4 6 0 0.640670 -0.714048 1.443362 5 6 0 1.054112 -1.365430 0.311667 6 6 0 2.117808 -0.771179 -0.578087 7 1 0 2.047248 1.157568 -1.611189 8 1 0 0.880400 2.433352 0.186924 9 1 0 0.155414 1.244487 2.257624 10 1 0 0.155325 -1.244265 2.257711 11 1 0 0.880254 -2.433333 0.187108 12 1 0 2.047244 -1.157786 -1.611074 13 6 0 -2.368199 0.000003 0.324956 14 6 0 -0.610646 -0.687564 -0.983777 15 6 0 -0.610653 0.687544 -0.983803 16 1 0 -2.200656 0.000019 1.409894 17 1 0 -0.230261 -1.427027 -1.660424 18 1 0 -0.230267 1.426993 -1.660463 19 1 0 -3.413668 -0.000002 -0.007466 20 8 0 -1.711920 -1.165105 -0.246508 21 8 0 -1.711921 1.165099 -0.246539 22 1 0 3.096912 1.134728 -0.194922 23 1 0 3.096857 -1.134840 -0.194770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508722 0.000000 3 C 2.504291 1.369658 0.000000 4 C 2.911039 2.403388 1.428226 0.000000 5 C 2.547139 2.730878 2.403389 1.369659 0.000000 6 C 1.542244 2.547142 2.911036 2.504288 1.508722 7 H 1.105217 2.174017 3.391885 3.848596 3.324035 8 H 2.209029 1.089109 2.142782 3.397387 3.804797 9 H 3.480938 2.146994 1.086211 2.175858 3.377288 10 H 3.994395 3.377285 2.175857 1.086211 2.146995 11 H 3.519292 3.804798 3.397388 2.142782 1.089110 12 H 2.189143 3.324064 3.848613 3.391892 2.174019 13 C 4.640546 3.684753 3.288516 3.288463 3.684671 14 C 3.120373 2.943547 3.069453 2.730841 2.215648 15 C 2.759740 2.215683 2.730844 3.069429 2.943532 16 H 4.816249 3.696590 2.929939 2.929870 3.696494 17 H 3.393589 3.651916 3.869951 3.301567 2.354262 18 H 2.667432 2.354256 3.301533 3.869924 3.651924 19 H 5.614069 4.682738 4.364956 4.364907 4.682659 20 O 4.304158 3.790322 3.452838 2.931517 2.828891 21 O 3.864230 2.828961 2.931522 3.452773 3.790265 22 H 1.112528 2.117181 2.982207 3.483543 3.268096 23 H 2.176683 3.268071 3.483504 2.982180 2.117181 6 7 8 9 10 6 C 0.000000 7 H 2.189142 0.000000 8 H 3.519296 2.494468 0.000000 9 H 3.994391 4.307470 2.495356 0.000000 10 H 3.480933 4.931182 4.282378 2.488753 0.000000 11 H 2.209031 4.182143 4.866686 4.282382 2.495355 12 H 1.105217 2.315354 4.182176 4.931202 4.307473 13 C 4.640525 4.958305 4.061236 3.413586 3.413491 14 C 2.759716 3.295839 3.651558 3.850500 3.376962 15 C 3.120413 2.771096 2.577147 3.376964 3.850457 16 H 4.816217 5.339620 4.112137 2.796142 2.796012 17 H 2.667398 3.445229 4.421401 4.757818 3.941302 18 H 3.393663 2.293925 2.378903 3.941251 4.757771 19 H 5.614049 5.808054 4.939435 4.406555 4.406464 20 O 3.864187 4.624771 4.456106 3.945091 3.124738 21 O 4.304175 3.999210 2.918302 3.124751 3.944985 22 H 2.176682 1.762988 2.597144 3.831376 4.508653 23 H 1.112528 2.891895 4.217863 4.508605 3.831350 11 12 13 14 15 11 H 0.000000 12 H 2.494463 0.000000 13 C 4.061105 4.958309 0.000000 14 C 2.577104 2.771099 2.296634 0.000000 15 C 3.651535 3.295926 2.296635 1.375108 0.000000 16 H 4.111984 5.339608 1.097798 2.954753 2.954756 17 H 2.378922 2.293895 3.247912 1.072077 2.252537 18 H 4.421413 3.445370 3.247914 2.252541 1.072076 19 H 4.939304 5.808062 1.097045 3.046778 3.046776 20 O 2.918183 3.999176 1.454218 1.408693 2.277872 21 O 4.456022 4.624833 1.454220 2.277869 1.408691 22 H 4.217888 2.891869 5.605829 4.205832 3.816850 23 H 2.597161 1.762988 5.605785 3.816826 4.205863 16 17 18 19 20 16 H 0.000000 17 H 3.917368 0.000000 18 H 3.917369 2.854020 0.000000 19 H 1.865558 3.860408 3.860409 0.000000 20 O 2.083277 2.064722 3.303564 2.076187 0.000000 21 O 2.083276 3.303560 2.064721 2.076188 2.330204 22 H 5.650418 4.447512 3.647375 6.611384 5.330737 23 H 5.650353 3.647358 4.447583 6.611344 4.809150 21 22 23 21 O 0.000000 22 H 4.809206 0.000000 23 H 5.330736 2.269568 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9432391 1.0746074 0.9886316 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7291014901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000082 0.000000 0.000201 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) = -0.943333931832E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-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=4.44D-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 -0.000220854 -0.000012632 0.000397051 2 6 0.012847508 0.004905070 0.010917573 3 6 0.000812104 0.003501973 -0.001258766 4 6 0.000812308 -0.003502387 -0.001258165 5 6 0.012847742 -0.004905239 0.010918662 6 6 -0.000220920 0.000013132 0.000397154 7 1 -0.000462353 0.000024908 0.000099287 8 1 0.000468158 0.000198052 0.000241158 9 1 -0.000812093 -0.000217864 -0.000355440 10 1 -0.000811987 0.000217841 -0.000355374 11 1 0.000468143 -0.000198050 0.000241143 12 1 -0.000462322 -0.000024845 0.000099286 13 6 -0.001062180 0.000000256 0.000594153 14 6 -0.012477183 0.003634312 -0.012136444 15 6 -0.012476846 -0.003634834 -0.012135810 16 1 -0.000031431 0.000000005 0.000033823 17 1 0.000830779 -0.000273088 0.001218204 18 1 0.000830780 0.000273086 0.001218159 19 1 -0.000083830 0.000000028 0.000058386 20 8 -0.000648967 -0.000533094 0.000983542 21 8 -0.000648683 0.000533364 0.000983873 22 1 0.000251052 -0.000119476 -0.000450745 23 1 0.000251075 0.000119479 -0.000450710 ------------------------------------------------------------------- Cartesian Forces: Max 0.012847742 RMS 0.004325647 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 = 0.000015878 at pt 45 Maximum DWI gradient std dev = 0.018955358 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 0.51552 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.117779 0.771068 -0.577666 2 6 0 1.067853 1.370593 0.323234 3 6 0 0.641601 0.717838 1.441974 4 6 0 0.641554 -0.717709 1.442026 5 6 0 1.067770 -1.370574 0.323337 6 6 0 2.117751 -0.771182 -0.577588 7 1 0 2.041096 1.157761 -1.610062 8 1 0 0.887360 2.436298 0.190775 9 1 0 0.145178 1.242071 2.253604 10 1 0 0.145090 -1.241850 2.253692 11 1 0 0.887214 -2.436279 0.190959 12 1 0 2.041093 -1.157978 -1.609947 13 6 0 -2.369352 0.000003 0.325595 14 6 0 -0.624007 -0.683605 -0.996659 15 6 0 -0.624014 0.683584 -0.996684 16 1 0 -2.201093 0.000019 1.410371 17 1 0 -0.219938 -1.432199 -1.647795 18 1 0 -0.219944 1.432164 -1.647834 19 1 0 -3.414832 -0.000002 -0.006683 20 8 0 -1.712570 -1.165542 -0.245715 21 8 0 -1.712571 1.165536 -0.245745 22 1 0 3.100609 1.133214 -0.201154 23 1 0 3.100554 -1.133327 -0.201002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507779 0.000000 3 C 2.502175 1.363582 0.000000 4 C 2.911160 2.407162 1.435547 0.000000 5 C 2.549697 2.741167 2.407163 1.363583 0.000000 6 C 1.542250 2.549700 2.911156 2.502171 1.507779 7 H 1.105103 2.174887 3.386302 3.845952 3.328344 8 H 2.208489 1.088968 2.139860 3.402031 3.813450 9 H 3.482684 2.143403 1.086278 2.178483 3.376837 10 H 3.994987 3.376835 2.178482 1.086278 2.143403 11 H 3.520249 3.813450 3.402032 2.139861 1.088968 12 H 2.189225 3.328372 3.845970 3.386309 2.174889 13 C 4.641634 3.700392 3.290506 3.290453 3.700311 14 C 3.131935 2.970562 3.084273 2.747725 2.253093 15 C 2.775005 2.253126 2.747727 3.084248 2.970548 16 H 4.816582 3.707607 2.932094 2.932026 3.707511 17 H 3.385923 3.660465 3.861551 3.286283 2.355282 18 H 2.654666 2.355275 3.286249 3.861524 3.660473 19 H 5.615190 4.699132 4.366755 4.366707 4.699054 20 O 4.304907 3.806105 3.455074 2.931028 2.845374 21 O 3.864888 2.845443 2.931033 3.455009 3.806049 22 H 1.113043 2.112683 2.986490 3.488970 3.267488 23 H 2.175877 3.267463 3.488930 2.986463 2.112682 6 7 8 9 10 6 C 0.000000 7 H 2.189224 0.000000 8 H 3.520252 2.491742 0.000000 9 H 3.994983 4.304594 2.496453 0.000000 10 H 3.482680 4.927632 4.281981 2.483921 0.000000 11 H 2.208491 4.182373 4.872578 4.281984 2.496453 12 H 1.105103 2.315740 4.182406 4.927653 4.304598 13 C 4.641612 4.953708 4.069384 3.403353 3.403260 14 C 2.774983 3.296918 3.664427 3.855397 3.386433 15 C 3.131974 2.775587 2.601214 3.386434 3.855354 16 H 4.816550 5.334750 4.118424 2.785449 2.785320 17 H 2.654633 3.438254 4.423993 4.744043 3.923146 18 H 3.385998 2.277943 2.369576 3.923094 4.743996 19 H 5.615170 5.803309 4.948071 4.396057 4.395967 20 O 3.864844 4.620518 4.463566 3.936296 3.115086 21 O 4.304924 3.993925 2.926607 3.115098 3.936191 22 H 2.175876 1.763006 2.598096 3.843470 4.516889 23 H 1.113043 2.890845 4.218286 4.516842 3.843444 11 12 13 14 15 11 H 0.000000 12 H 2.491737 0.000000 13 C 4.069253 4.953713 0.000000 14 C 2.601171 2.775592 2.293884 0.000000 15 C 3.664403 3.297004 2.293885 1.367189 0.000000 16 H 4.118271 5.334737 1.097748 2.957759 2.957762 17 H 2.369594 2.277913 3.250454 1.071281 2.250280 18 H 4.424004 3.438395 3.250456 2.250283 1.071280 19 H 4.947940 5.803317 1.097013 3.039091 3.039089 20 O 2.926488 3.993892 1.454735 1.407533 2.273363 21 O 4.463482 4.620580 1.454736 2.273360 1.407531 22 H 4.218312 2.890819 5.610891 4.219766 3.835081 23 H 2.598113 1.763006 5.610848 3.835058 4.219796 16 17 18 19 20 16 H 0.000000 17 H 3.915176 0.000000 18 H 3.915177 2.864363 0.000000 19 H 1.865799 3.866754 3.866754 0.000000 20 O 2.083221 2.065160 3.307862 2.076853 0.000000 21 O 2.083220 3.307858 2.065159 2.076854 2.331078 22 H 5.655899 4.438484 3.634325 6.616114 5.334131 23 H 5.655834 3.634308 4.438555 6.616074 4.813439 21 22 23 21 O 0.000000 22 H 4.813495 0.000000 23 H 5.334130 2.266542 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9365452 1.0704607 0.9852854 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4364950202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000086 0.000000 0.000180 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.124584354743E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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 0.000155064 0.000043341 0.000697870 2 6 0.015277911 0.005903704 0.012422846 3 6 0.000800329 0.003333527 -0.000939303 4 6 0.000800496 -0.003333871 -0.000938730 5 6 0.015278184 -0.005903916 0.012424183 6 6 0.000155073 -0.000042907 0.000697975 7 1 -0.000623375 0.000012669 0.000129528 8 1 0.000777141 0.000312206 0.000450110 9 1 -0.000916182 -0.000235117 -0.000388807 10 1 -0.000916099 0.000235126 -0.000388774 11 1 0.000777110 -0.000312197 0.000450109 12 1 -0.000623356 -0.000012599 0.000129510 13 6 -0.001358756 0.000000246 0.000756292 14 6 -0.014687379 0.003235424 -0.014503109 15 6 -0.014686826 -0.003235901 -0.014502207 16 1 -0.000047857 0.000000001 0.000044495 17 1 0.000759465 -0.000307736 0.001162522 18 1 0.000759453 0.000307722 0.001162506 19 1 -0.000113940 0.000000022 0.000078775 20 8 -0.001158669 -0.000628561 0.001176903 21 8 -0.001158591 0.000628837 0.001177220 22 1 0.000375379 -0.000156821 -0.000649966 23 1 0.000375424 0.000156801 -0.000649947 ------------------------------------------------------------------- Cartesian Forces: Max 0.015278184 RMS 0.005055014 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 = 0.000010546 at pt 45 Maximum DWI gradient std dev = 0.010360665 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.77328 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118113 0.771122 -0.576942 2 6 0 1.081790 1.375906 0.334549 3 6 0 0.642327 0.720730 1.441177 4 6 0 0.642280 -0.720600 1.441230 5 6 0 1.081708 -1.375887 0.334653 6 6 0 2.118085 -0.771236 -0.576864 7 1 0 2.033967 1.157791 -1.608732 8 1 0 0.896959 2.440019 0.196544 9 1 0 0.135373 1.239780 2.249757 10 1 0 0.135287 -1.239557 2.249845 11 1 0 0.896813 -2.439999 0.196728 12 1 0 2.033964 -1.158007 -1.608617 13 6 0 -2.370627 0.000004 0.326298 14 6 0 -0.637462 -0.680690 -1.009881 15 6 0 -0.637467 0.680669 -1.009904 16 1 0 -2.201650 0.000019 1.410900 17 1 0 -0.212263 -1.436604 -1.637531 18 1 0 -0.212270 1.436569 -1.637570 19 1 0 -3.416167 -0.000002 -0.005762 20 8 0 -1.713501 -1.165973 -0.244914 21 8 0 -1.713502 1.165967 -0.244943 22 1 0 3.105200 1.131552 -0.208750 23 1 0 3.105146 -1.131665 -0.208598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506832 0.000000 3 C 2.500657 1.359047 0.000000 4 C 2.911415 2.411069 1.441330 0.000000 5 C 2.552408 2.751793 2.411069 1.359048 0.000000 6 C 1.542357 2.552410 2.911410 2.500653 1.506832 7 H 1.105072 2.174984 3.380773 3.842839 3.332126 8 H 2.207875 1.088827 2.137733 3.406408 3.822871 9 H 3.484411 2.140621 1.086378 2.180312 3.377112 10 H 3.995642 3.377111 2.180312 1.086378 2.140622 11 H 3.521567 3.822871 3.406409 2.137733 1.088827 12 H 2.189285 3.332153 3.842857 3.380780 2.174985 13 C 4.643194 3.716498 3.292460 3.292408 3.716418 14 C 3.144580 2.998817 3.099923 2.765371 2.290549 15 C 2.790853 2.290580 2.765371 3.099898 2.998804 16 H 4.817308 3.719217 2.934032 2.933964 3.719122 17 H 3.380762 3.670679 3.855237 3.274396 2.359567 18 H 2.645455 2.359560 3.274361 3.855210 3.670688 19 H 5.616861 4.715989 4.368576 4.368528 4.715912 20 O 4.306256 3.822379 3.457235 2.931065 2.862369 21 O 3.866186 2.862437 2.931070 3.457170 3.822324 22 H 1.113471 2.109281 2.992787 3.495551 3.267576 23 H 2.174973 3.267550 3.495511 2.992760 2.109280 6 7 8 9 10 6 C 0.000000 7 H 2.189285 0.000000 8 H 3.521571 2.489160 0.000000 9 H 3.995637 4.301083 2.497253 0.000000 10 H 3.484408 4.923503 4.281994 2.479337 0.000000 11 H 2.207878 4.182930 4.880018 4.281996 2.497253 12 H 1.105072 2.315798 4.182962 4.923523 4.301087 13 C 4.643172 4.948258 4.080151 3.393638 3.393545 14 C 2.790831 3.297751 3.680860 3.861440 3.396364 15 C 3.144618 2.778993 2.627793 3.396363 3.861397 16 H 4.817276 5.329077 4.126698 2.775314 2.775185 17 H 2.645421 3.431802 4.429719 4.732324 3.907852 18 H 3.380836 2.263654 2.366701 3.907799 4.732277 19 H 5.616841 5.797754 4.959605 4.386099 4.386010 20 O 3.866143 4.615560 4.473540 3.928023 3.106003 21 O 4.306273 3.987920 2.938133 3.106014 3.927918 22 H 2.174972 1.763003 2.598591 3.856921 4.526282 23 H 1.113471 2.889534 4.218666 4.526235 3.856895 11 12 13 14 15 11 H 0.000000 12 H 2.489154 0.000000 13 C 4.080020 4.948263 0.000000 14 C 2.627750 2.778998 2.291851 0.000000 15 C 3.680835 3.297837 2.291852 1.361359 0.000000 16 H 4.126545 5.329065 1.097686 2.961457 2.961460 17 H 2.366719 2.263623 3.252537 1.070581 2.248901 18 H 4.429729 3.431942 3.252538 2.248904 1.070580 19 H 4.959474 5.797762 1.097004 3.031962 3.031961 20 O 2.938014 3.987887 1.455197 1.406604 2.270054 21 O 4.473457 4.615622 1.455198 2.270052 1.406603 22 H 4.218692 2.889507 5.617059 4.234802 3.853921 23 H 2.598608 1.763002 5.617016 3.853899 4.234831 16 17 18 19 20 16 H 0.000000 17 H 3.913371 0.000000 18 H 3.913372 2.873173 0.000000 19 H 1.866007 3.871885 3.871885 0.000000 20 O 2.083157 2.065511 3.311557 2.077439 0.000000 21 O 2.083157 3.311555 2.065510 2.077441 2.331940 22 H 5.662710 4.431975 3.624937 6.621921 5.338521 23 H 5.662646 3.624919 4.432046 6.621882 4.818906 21 22 23 21 O 0.000000 22 H 4.818961 0.000000 23 H 5.338520 2.263216 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9292056 1.0658914 0.9816593 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.0973764497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000091 0.000000 0.000152 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157724049704E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-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 0.000633953 0.000098921 0.000975908 2 6 0.016171032 0.006191446 0.012699618 3 6 0.000710838 0.002770345 -0.000529738 4 6 0.000710989 -0.002770590 -0.000529191 5 6 0.016171337 -0.006191679 0.012700994 6 6 0.000634018 -0.000098553 0.000976009 7 1 -0.000739803 -0.000006659 0.000155884 8 1 0.001065828 0.000401304 0.000657032 9 1 -0.000907918 -0.000227027 -0.000383603 10 1 -0.000907856 0.000227048 -0.000383583 11 1 0.001065787 -0.000401305 0.000657043 12 1 -0.000739784 0.000006730 0.000155859 13 6 -0.001546512 0.000000217 0.000853279 14 6 -0.015437742 0.002473834 -0.015417578 15 6 -0.015437122 -0.002474274 -0.015416561 16 1 -0.000060007 -0.000000002 0.000051490 17 1 0.000543594 -0.000282240 0.000937064 18 1 0.000543594 0.000282241 0.000937060 19 1 -0.000136384 0.000000018 0.000097330 20 8 -0.001637833 -0.000632613 0.001209675 21 8 -0.001637848 0.000632881 0.001209955 22 1 0.000468889 -0.000171586 -0.000806976 23 1 0.000468949 0.000171542 -0.000806970 ------------------------------------------------------------------- Cartesian Forces: Max 0.016171337 RMS 0.005287907 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 = 0.000006424 at pt 34 Maximum DWI gradient std dev = 0.007217868 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 1.03106 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118860 0.771215 -0.576004 2 6 0 1.095869 1.381192 0.345580 3 6 0 0.642941 0.722992 1.440772 4 6 0 0.642894 -0.722863 1.440826 5 6 0 1.095787 -1.381174 0.345685 6 6 0 2.118833 -0.771329 -0.575925 7 1 0 2.025931 1.157624 -1.607180 8 1 0 0.909193 2.444412 0.204247 9 1 0 0.126176 1.237652 2.246111 10 1 0 0.126090 -1.237430 2.246199 11 1 0 0.909046 -2.444393 0.204431 12 1 0 2.025928 -1.157839 -1.607066 13 6 0 -2.372014 0.000004 0.327057 14 6 0 -0.650950 -0.678579 -1.023290 15 6 0 -0.650956 0.678558 -1.023312 16 1 0 -2.202293 0.000019 1.411472 17 1 0 -0.207377 -1.440234 -1.629904 18 1 0 -0.207383 1.440200 -1.629943 19 1 0 -3.417676 -0.000001 -0.004665 20 8 0 -1.714708 -1.166377 -0.244144 21 8 0 -1.714709 1.166371 -0.244174 22 1 0 3.110552 1.129882 -0.217602 23 1 0 3.110499 -1.129995 -0.217450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505954 0.000000 3 C 2.499610 1.355662 0.000000 4 C 2.911760 2.414911 1.445854 0.000000 5 C 2.555184 2.762366 2.414912 1.355662 0.000000 6 C 1.542543 2.555185 2.911755 2.499606 1.505954 7 H 1.105112 2.174458 3.375142 3.839188 3.335317 8 H 2.207187 1.088696 2.136159 3.410524 3.832744 9 H 3.486070 2.138440 1.086504 2.181536 3.377871 10 H 3.996325 3.377870 2.181536 1.086504 2.138440 11 H 3.523189 3.832744 3.410525 2.136159 1.088697 12 H 2.189286 3.335343 3.839205 3.375149 2.174460 13 C 4.645238 3.732859 3.294393 3.294341 3.732780 14 C 3.158135 3.027844 3.116113 2.783498 2.327836 15 C 2.807231 2.327866 2.783497 3.116088 3.027831 16 H 4.818420 3.731172 2.935797 2.935730 3.731077 17 H 3.378253 3.682585 3.851187 3.266032 2.367420 18 H 2.640026 2.367412 3.265996 3.851160 3.682595 19 H 5.619113 4.733123 4.370426 4.370378 4.733047 20 O 4.308205 3.838909 3.459359 2.931572 2.879743 21 O 3.868140 2.879810 2.931577 3.459294 3.838855 22 H 1.113799 2.106960 3.000812 3.503196 3.268328 23 H 2.174053 3.268302 3.503156 3.000785 2.106958 6 7 8 9 10 6 C 0.000000 7 H 2.189286 0.000000 8 H 3.523192 2.486804 0.000000 9 H 3.996320 4.296897 2.497718 0.000000 10 H 3.486066 4.918760 4.282380 2.475082 0.000000 11 H 2.207189 4.183765 4.888805 4.282382 2.497718 12 H 1.105112 2.315463 4.183798 4.918781 4.296902 13 C 4.645216 4.941991 4.093475 3.384596 3.384504 14 C 2.807211 3.298221 3.700536 3.868443 3.406708 15 C 3.158172 2.781389 2.656917 3.406706 3.868399 16 H 4.818387 5.322611 4.136883 2.765887 2.765758 17 H 2.639992 3.425937 4.438616 4.722904 3.895703 18 H 3.378327 2.251235 2.370536 3.895649 4.722857 19 H 5.619093 5.791460 4.973992 4.376833 4.376745 20 O 3.868097 4.609905 4.485945 3.920405 3.097643 21 O 4.308222 3.981237 2.952851 3.097653 3.920300 22 H 2.174052 1.762980 2.598447 3.871433 4.536683 23 H 1.113799 2.888051 4.219000 4.536636 3.871408 11 12 13 14 15 11 H 0.000000 12 H 2.486799 0.000000 13 C 4.093344 4.941996 0.000000 14 C 2.656875 2.781396 2.290409 0.000000 15 C 3.700511 3.298307 2.290410 1.357137 0.000000 16 H 4.136729 5.322599 1.097615 2.965674 2.965677 17 H 2.370553 2.251204 3.254172 1.069980 2.248109 18 H 4.438626 3.426078 3.254173 2.248111 1.069979 19 H 4.973861 5.791468 1.097018 3.025365 3.025364 20 O 2.952732 3.981204 1.455598 1.405914 2.267698 21 O 4.485862 4.609967 1.455599 2.267696 1.405912 22 H 4.219026 2.888024 5.624216 4.250713 3.873216 23 H 2.598465 1.762980 5.624174 3.873196 4.250743 16 17 18 19 20 16 H 0.000000 17 H 3.912031 0.000000 18 H 3.912032 2.880434 0.000000 19 H 1.866172 3.875783 3.875782 0.000000 20 O 2.083095 2.065762 3.314620 2.077952 0.000000 21 O 2.083094 3.314618 2.065761 2.077953 2.332748 22 H 5.670697 4.428176 3.619351 6.628706 5.343841 23 H 5.670633 3.619333 4.428248 6.628667 4.825417 21 22 23 21 O 0.000000 22 H 4.825472 0.000000 23 H 5.343841 2.259877 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214778 1.0609559 0.9778066 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7207365917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000095 0.000000 0.000121 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.191384562667E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=2.68D-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=5.47D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001109505 0.000137449 0.001197345 2 6 0.016118536 0.005981480 0.012351794 3 6 0.000618529 0.002158325 -0.000197568 4 6 0.000618678 -0.002158487 -0.000197074 5 6 0.016118841 -0.005981706 0.012353106 6 6 0.001109616 -0.000137149 0.001197444 7 1 -0.000813809 -0.000028277 0.000178842 8 1 0.001303841 0.000457458 0.000833762 9 1 -0.000835661 -0.000205182 -0.000356903 10 1 -0.000835611 0.000205207 -0.000356888 11 1 0.001303802 -0.000457464 0.000833788 12 1 -0.000813791 0.000028347 0.000178810 13 6 -0.001651377 0.000000185 0.000902462 14 6 -0.015341580 0.001757207 -0.015394673 15 6 -0.015340956 -0.001757605 -0.015393658 16 1 -0.000065521 -0.000000003 0.000055112 17 1 0.000283207 -0.000231989 0.000647856 18 1 0.000283214 0.000231994 0.000647865 19 1 -0.000152354 0.000000016 0.000115074 20 8 -0.002033838 -0.000570010 0.001115655 21 8 -0.002033897 0.000570264 0.001115907 22 1 0.000525278 -0.000164503 -0.000914030 23 1 0.000525349 0.000164441 -0.000914029 ------------------------------------------------------------------- Cartesian Forces: Max 0.016118841 RMS 0.005232897 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 = 0.000003880 at pt 34 Maximum DWI gradient std dev = 0.005228368 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.28885 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.120023 0.771333 -0.574870 2 6 0 1.109994 1.386294 0.356383 3 6 0 0.643484 0.724755 1.440642 4 6 0 0.643436 -0.724626 1.440696 5 6 0 1.109912 -1.386276 0.356489 6 6 0 2.119996 -0.771447 -0.574792 7 1 0 2.017094 1.157245 -1.605390 8 1 0 0.923946 2.449341 0.213799 9 1 0 0.117722 1.235719 2.242696 10 1 0 0.117636 -1.235496 2.242784 11 1 0 0.923798 -2.449322 0.213984 12 1 0 2.017091 -1.157460 -1.605276 13 6 0 -2.373504 0.000004 0.327867 14 6 0 -0.664442 -0.677060 -1.036750 15 6 0 -0.664447 0.677038 -1.036772 16 1 0 -2.202974 0.000019 1.412077 17 1 0 -0.205236 -1.443132 -1.624994 18 1 0 -0.205242 1.443097 -1.625033 19 1 0 -3.419361 -0.000001 -0.003355 20 8 0 -1.716179 -1.166734 -0.243450 21 8 0 -1.716180 1.166728 -0.243480 22 1 0 3.116499 1.128343 -0.227545 23 1 0 3.116446 -1.128458 -0.227393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505181 0.000000 3 C 2.498925 1.353101 0.000000 4 C 2.912166 2.418553 1.449381 0.000000 5 C 2.557935 2.772571 2.418553 1.353102 0.000000 6 C 1.542780 2.557936 2.912161 2.498922 1.505181 7 H 1.105212 2.173441 3.369297 3.834972 3.337881 8 H 2.206425 1.088582 2.134947 3.414385 3.842773 9 H 3.487627 2.136692 1.086646 2.182323 3.378917 10 H 3.997011 3.378916 2.182323 1.086646 2.136692 11 H 3.525034 3.842772 3.414386 2.134947 1.088583 12 H 2.189195 3.337906 3.834990 3.369305 2.173442 13 C 4.647760 3.749316 3.296323 3.296272 3.749237 14 C 3.172448 3.057266 3.132607 2.801883 2.364834 15 C 2.824097 2.364861 2.801882 3.132582 3.057253 16 H 4.819874 3.743261 2.937410 2.937342 3.743166 17 H 3.378379 3.696125 3.849439 3.261127 2.378891 18 H 2.638365 2.378882 3.261091 3.849412 3.696135 19 H 5.621954 4.750398 4.372311 4.372263 4.750322 20 O 4.310729 3.855516 3.461488 2.932506 2.897398 21 O 3.870738 2.897465 2.932510 3.461424 3.855462 22 H 1.114026 2.105605 3.010239 3.511775 3.269679 23 H 2.173202 3.269652 3.511735 3.010212 2.105604 6 7 8 9 10 6 C 0.000000 7 H 2.189195 0.000000 8 H 3.525037 2.484740 0.000000 9 H 3.997006 4.292032 2.497858 0.000000 10 H 3.487624 4.913410 4.283099 2.471215 0.000000 11 H 2.206427 4.184823 4.898663 4.283102 2.497859 12 H 1.105212 2.314705 4.184855 4.913430 4.292037 13 C 4.647738 4.934981 4.109190 3.376354 3.376263 14 C 2.824077 3.298282 3.723068 3.876245 3.417432 15 C 3.172485 2.782910 2.688490 3.417430 3.876201 16 H 4.819842 5.315379 4.148816 2.757265 2.757136 17 H 2.638331 3.420686 4.450569 4.715885 3.886781 18 H 3.378453 2.240731 2.380944 3.886726 4.715838 19 H 5.621934 5.784529 4.991067 4.368375 4.368288 20 O 3.870694 4.603594 4.500592 3.913553 3.090140 21 O 4.310747 3.973943 2.970600 3.090150 3.913448 22 H 2.173201 1.762947 2.597520 3.886681 4.547906 23 H 1.114026 2.886501 4.219283 4.547859 3.886656 11 12 13 14 15 11 H 0.000000 12 H 2.484734 0.000000 13 C 4.109059 4.934986 0.000000 14 C 2.688449 2.782917 2.289430 0.000000 15 C 3.723042 3.298368 2.289430 1.354098 0.000000 16 H 4.148663 5.315367 1.097540 2.970231 2.970233 17 H 2.380961 2.240700 3.255410 1.069471 2.247666 18 H 4.450578 3.420827 3.255410 2.247668 1.069470 19 H 4.990936 5.784538 1.097053 3.019254 3.019252 20 O 2.970481 3.973910 1.455938 1.405437 2.266052 21 O 4.500509 4.603656 1.455939 2.266051 1.405436 22 H 4.219310 2.886475 5.632208 4.267296 3.892824 23 H 2.597537 1.762947 5.632166 3.892806 4.267325 16 17 18 19 20 16 H 0.000000 17 H 3.911195 0.000000 18 H 3.911195 2.886230 0.000000 19 H 1.866292 3.878523 3.878522 0.000000 20 O 2.083039 2.065916 3.317065 2.078398 0.000000 21 O 2.083038 3.317063 2.065914 2.078399 2.333462 22 H 5.679636 4.427106 3.617458 6.636331 5.349991 23 H 5.679573 3.617441 4.427178 6.636293 4.832803 21 22 23 21 O 0.000000 22 H 4.832857 0.000000 23 H 5.349992 2.256801 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9135794 1.0557085 0.9737753 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3152848377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000100 0.000000 0.000092 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.224242028596E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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 0.001523462 0.000154020 0.001351201 2 6 0.015518908 0.005467957 0.011693129 3 6 0.000548603 0.001628551 0.000028693 4 6 0.000548760 -0.001628648 0.000029112 5 6 0.015519190 -0.005468159 0.011694312 6 6 0.001523613 -0.000153788 0.001351296 7 1 -0.000849741 -0.000048541 0.000198496 8 1 0.001478289 0.000481114 0.000966835 9 1 -0.000731823 -0.000176804 -0.000318813 10 1 -0.000731782 0.000176828 -0.000318797 11 1 0.001478259 -0.000481119 0.000966874 12 1 -0.000849723 0.000048609 0.000198458 13 6 -0.001694690 0.000000162 0.000918781 14 6 -0.014776136 0.001205220 -0.014792175 15 6 -0.014775535 -0.001205575 -0.014791240 16 1 -0.000063446 -0.000000004 0.000055941 17 1 0.000035730 -0.000177840 0.000359633 18 1 0.000035738 0.000177841 0.000359651 19 1 -0.000163034 0.000000013 0.000132333 20 8 -0.002334540 -0.000466954 0.000930380 21 8 -0.002334631 0.000467191 0.000930626 22 1 0.000547228 -0.000141570 -0.000972363 23 1 0.000547303 0.000141497 -0.000972364 ------------------------------------------------------------------- Cartesian Forces: Max 0.015519190 RMS 0.005015369 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 = 0.003920173 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.54665 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.121590 0.771462 -0.573564 2 6 0 1.124105 1.391098 0.366995 3 6 0 0.643990 0.726132 1.440701 4 6 0 0.643943 -0.726003 1.440755 5 6 0 1.124024 -1.391080 0.367103 6 6 0 2.121563 -0.771576 -0.573485 7 1 0 2.007591 1.156659 -1.603345 8 1 0 0.941013 2.454646 0.225043 9 1 0 0.110098 1.234001 2.239544 10 1 0 0.110013 -1.233778 2.239632 11 1 0 0.940865 -2.454627 0.225228 12 1 0 2.007589 -1.156874 -1.603231 13 6 0 -2.375088 0.000004 0.328722 14 6 0 -0.677925 -0.675963 -1.050151 15 6 0 -0.677929 0.675941 -1.050172 16 1 0 -2.203624 0.000019 1.412707 17 1 0 -0.205662 -1.445378 -1.622712 18 1 0 -0.205668 1.445343 -1.622751 19 1 0 -3.421222 -0.000001 -0.001789 20 8 0 -1.717904 -1.167028 -0.242874 21 8 0 -1.717905 1.167024 -0.242903 22 1 0 3.122872 1.127046 -0.238379 23 1 0 3.122820 -1.127161 -0.238227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504519 0.000000 3 C 2.498524 1.351123 0.000000 4 C 2.912615 2.421907 1.452135 0.000000 5 C 2.560582 2.782178 2.421907 1.351123 0.000000 6 C 1.543038 2.560582 2.912610 2.498520 1.504519 7 H 1.105360 2.172038 3.363180 3.830209 3.339810 8 H 2.205594 1.088489 2.133965 3.418002 3.852698 9 H 3.489071 2.135258 1.086794 2.182813 3.380108 10 H 3.997687 3.380108 2.182813 1.086794 2.135258 11 H 3.527014 3.852697 3.418002 2.133966 1.088489 12 H 2.188993 3.339835 3.830227 3.363188 2.172040 13 C 4.650740 3.765762 3.298271 3.298219 3.765684 14 C 3.187391 3.086804 3.149234 2.820364 2.401462 15 C 2.841406 2.401488 2.820361 3.149208 3.086791 16 H 4.821605 3.755316 2.938865 2.938798 3.755221 17 H 3.381005 3.711174 3.849917 3.259472 2.393820 18 H 2.640272 2.393811 3.259435 3.849890 3.711185 19 H 5.625375 4.767720 4.374242 4.374194 4.767645 20 O 4.313793 3.872075 3.463672 2.933842 2.915274 21 O 3.873955 2.915340 2.933846 3.463608 3.872023 22 H 1.114160 2.105058 3.020744 3.521132 3.271537 23 H 2.172483 3.271510 3.521092 3.020718 2.105056 6 7 8 9 10 6 C 0.000000 7 H 2.188993 0.000000 8 H 3.527017 2.483015 0.000000 9 H 3.997682 4.286521 2.497720 0.000000 10 H 3.489068 4.907491 4.284111 2.467780 0.000000 11 H 2.205596 4.186045 4.909273 4.284113 2.497721 12 H 1.105360 2.313533 4.186078 4.907512 4.286526 13 C 4.650719 4.927333 4.127051 3.368997 3.368905 14 C 2.841388 3.297958 3.748039 3.884719 3.428509 15 C 3.187427 2.783722 2.722304 3.428505 3.884674 16 H 4.821573 5.307421 4.162269 2.749488 2.749359 17 H 2.640239 3.416059 4.465339 4.711242 3.880996 18 H 3.381078 2.232091 2.397481 3.880940 4.711194 19 H 5.625356 5.777098 5.010573 4.360797 4.360710 20 O 3.873912 4.596707 4.517224 3.907548 3.083597 21 O 4.313811 3.966135 2.991119 3.083605 3.907443 22 H 2.172482 1.762913 2.595725 3.902352 4.559753 23 H 1.114161 2.884981 4.219507 4.559707 3.902327 11 12 13 14 15 11 H 0.000000 12 H 2.483008 0.000000 13 C 4.126920 4.927339 0.000000 14 C 2.722264 2.783731 2.288796 0.000000 15 C 3.748013 3.298044 2.288796 1.351904 0.000000 16 H 4.162116 5.307410 1.097461 2.974958 2.974960 17 H 2.397497 2.232060 3.256323 1.069045 2.247406 18 H 4.465348 3.416199 3.256323 2.247407 1.069045 19 H 5.010442 5.777106 1.097102 3.013580 3.013579 20 O 2.991000 3.966102 1.456221 1.405132 2.264909 21 O 4.517140 4.596770 1.456221 2.264908 1.405131 22 H 4.219533 2.884955 5.640868 4.284375 3.912620 23 H 2.595743 1.762913 5.640826 3.912603 4.284405 16 17 18 19 20 16 H 0.000000 17 H 3.910856 0.000000 18 H 3.910856 2.890721 0.000000 19 H 1.866371 3.880249 3.880248 0.000000 20 O 2.082996 2.065988 3.318946 2.078790 0.000000 21 O 2.082995 3.318945 2.065987 2.078791 2.334052 22 H 5.689273 4.428643 3.618974 6.644650 5.356855 23 H 5.689211 3.618957 4.428714 6.644612 4.840890 21 22 23 21 O 0.000000 22 H 4.840944 0.000000 23 H 5.356857 2.254206 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9056789 1.0501971 0.9696042 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8886221908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000106 0.000000 0.000068 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.255570723076E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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 0.001851258 0.000151028 0.001439395 2 6 0.014627675 0.004802694 0.010886538 3 6 0.000505368 0.001209426 0.000170526 4 6 0.000505527 -0.001209476 0.000170887 5 6 0.014627933 -0.004802854 0.010887574 6 6 0.001851435 -0.000150855 0.001439477 7 1 -0.000853077 -0.000065065 0.000214662 8 1 0.001587800 0.000476356 0.001053112 9 1 -0.000617405 -0.000146470 -0.000275826 10 1 -0.000617367 0.000146492 -0.000275812 11 1 0.001587777 -0.000476368 0.001053159 12 1 -0.000853058 0.000065128 0.000214620 13 6 -0.001692528 0.000000129 0.000913455 14 6 -0.013963568 0.000814378 -0.013854710 15 6 -0.013963041 -0.000814690 -0.013853873 16 1 -0.000054104 -0.000000006 0.000054617 17 1 -0.000172037 -0.000129867 0.000107232 18 1 -0.000172022 0.000129871 0.000107254 19 1 -0.000169485 0.000000012 0.000149173 20 8 -0.002550539 -0.000348093 0.000687582 21 8 -0.002550615 0.000348310 0.000687802 22 1 0.000541999 -0.000110563 -0.000988422 23 1 0.000542075 0.000110484 -0.000988422 ------------------------------------------------------------------- Cartesian Forces: Max 0.014627933 RMS 0.004711528 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 = 0.000001393 at pt 34 Maximum DWI gradient std dev = 0.003064938 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.80447 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.123539 0.771587 -0.572111 2 6 0 1.138175 1.395527 0.377442 3 6 0 0.644491 0.727211 1.440895 4 6 0 0.644444 -0.727082 1.440949 5 6 0 1.138094 -1.395510 0.377550 6 6 0 2.123512 -0.771700 -0.572032 7 1 0 1.997578 1.155885 -1.601034 8 1 0 0.960132 2.460161 0.237774 9 1 0 0.103346 1.232511 2.236678 10 1 0 0.103261 -1.232288 2.236766 11 1 0 0.959984 -2.460142 0.237959 12 1 0 1.997576 -1.156098 -1.600921 13 6 0 -2.376758 0.000004 0.329623 14 6 0 -0.691397 -0.675165 -1.063405 15 6 0 -0.691400 0.675142 -1.063425 16 1 0 -2.204170 0.000019 1.413349 17 1 0 -0.208404 -1.447073 -1.622853 18 1 0 -0.208410 1.447038 -1.622892 19 1 0 -3.423259 -0.000001 0.000077 20 8 0 -1.719877 -1.167254 -0.242453 21 8 0 -1.719878 1.167249 -0.242483 22 1 0 3.129522 1.126052 -0.249895 23 1 0 3.129471 -1.126168 -0.249742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503959 0.000000 3 C 2.498348 1.349557 0.000000 4 C 2.913098 2.424931 1.454292 0.000000 5 C 2.563058 2.791037 2.424930 1.349557 0.000000 6 C 1.543287 2.563058 2.913093 2.498345 1.503959 7 H 1.105547 2.170338 3.356775 3.824944 3.341126 8 H 2.204702 1.088417 2.133131 3.421375 3.862306 9 H 3.490404 2.134058 1.086939 2.183111 3.381353 10 H 3.998353 3.381353 2.183111 1.086939 2.134058 11 H 3.529044 3.862305 3.421375 2.133132 1.088417 12 H 2.188673 3.341150 3.824962 3.356784 2.170339 13 C 4.654152 3.782132 3.300257 3.300206 3.782054 14 C 3.202861 3.116270 3.165876 2.838830 2.437680 15 C 2.859121 2.437703 2.838826 3.165850 3.116257 16 H 4.823528 3.767203 2.940142 2.940074 3.767108 17 H 3.385922 3.727577 3.852465 3.260770 2.411914 18 H 2.645441 2.411903 3.260733 3.852438 3.727588 19 H 5.629362 4.785038 4.376229 4.376182 4.784963 20 O 4.317363 3.888519 3.465962 2.935577 2.933343 21 O 3.877765 2.933408 2.935581 3.465898 3.888467 22 H 1.114213 2.105144 3.032033 3.531101 3.273797 23 H 2.171933 3.273770 3.531061 3.032007 2.105142 6 7 8 9 10 6 C 0.000000 7 H 2.188673 0.000000 8 H 3.529046 2.481661 0.000000 9 H 3.998348 4.280423 2.497364 0.000000 10 H 3.490401 4.901073 4.285368 2.464798 0.000000 11 H 2.204704 4.187380 4.920304 4.285370 2.497365 12 H 1.105547 2.311983 4.187412 4.901094 4.280429 13 C 4.654131 4.919177 4.146763 3.362565 3.362474 14 C 2.859104 3.297328 3.775034 3.893763 3.439912 15 C 3.202897 2.784015 2.758074 3.439907 3.893718 16 H 4.823496 5.298793 4.176971 2.742542 2.742413 17 H 2.645408 3.412070 4.482620 4.708857 3.878135 18 H 3.385995 2.225226 2.419501 3.878078 4.708809 19 H 5.629343 5.769324 5.032198 4.354126 4.354039 20 O 3.877722 4.589356 4.535550 3.902449 3.078083 21 O 4.317381 3.957938 3.014088 3.078091 3.902344 22 H 2.171933 1.762886 2.593053 3.918178 4.572035 23 H 1.114213 2.883563 4.219652 4.571989 3.918154 11 12 13 14 15 11 H 0.000000 12 H 2.481654 0.000000 13 C 4.146633 4.919183 0.000000 14 C 2.758034 2.784024 2.288410 0.000000 15 C 3.775007 3.297413 2.288411 1.350307 0.000000 16 H 4.176817 5.298782 1.097383 2.979709 2.979710 17 H 2.419517 2.225195 3.256985 1.068694 2.247230 18 H 4.482630 3.412210 3.256985 2.247231 1.068693 19 H 5.032068 5.769333 1.097163 3.008308 3.008307 20 O 3.013970 3.957905 1.456453 1.404951 2.264108 21 O 4.535467 4.589419 1.456453 2.264106 1.404950 22 H 4.219678 2.883537 5.650039 4.301813 3.932506 23 H 2.593070 1.762886 5.649998 3.932490 4.301843 16 17 18 19 20 16 H 0.000000 17 H 3.910969 0.000000 18 H 3.910969 2.894111 0.000000 19 H 1.866418 3.881136 3.881135 0.000000 20 O 2.082966 2.065999 3.320341 2.079137 0.000000 21 O 2.082965 3.320340 2.065998 2.079138 2.334503 22 H 5.699351 4.432577 3.623526 6.653527 5.364325 23 H 5.699289 3.623510 4.432649 6.653490 4.849528 21 22 23 21 O 0.000000 22 H 4.849581 0.000000 23 H 5.364327 2.252220 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978972 1.0444603 0.9653211 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4468119784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000114 0.000000 0.000049 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.284992015203E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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 0.002089257 0.000134279 0.001470538 2 6 0.013601596 0.004090967 0.010022126 3 6 0.000487552 0.000891646 0.000256275 4 6 0.000487714 -0.000891661 0.000256577 5 6 0.013601830 -0.004091087 0.010023009 6 6 0.002089451 -0.000134158 0.001470604 7 1 -0.000829841 -0.000076627 0.000227144 8 1 0.001637505 0.000449158 0.001095645 9 1 -0.000505332 -0.000117109 -0.000232374 10 1 -0.000505297 0.000117128 -0.000232361 11 1 0.001637491 -0.000449174 0.001095697 12 1 -0.000829820 0.000076684 0.000227101 13 6 -0.001656623 0.000000103 0.000894227 14 6 -0.013032671 0.000548056 -0.012746709 15 6 -0.013032218 -0.000548324 -0.012745991 16 1 -0.000038625 -0.000000006 0.000051680 17 1 -0.000331992 -0.000091641 -0.000094669 18 1 -0.000331973 0.000091642 -0.000094641 19 1 -0.000172570 0.000000012 0.000165568 20 8 -0.002700642 -0.000232908 0.000415961 21 8 -0.002700702 0.000233100 0.000416167 22 1 0.000517919 -0.000078384 -0.000970789 23 1 0.000517992 0.000078302 -0.000970786 ------------------------------------------------------------------- Cartesian Forces: Max 0.013601830 RMS 0.004368116 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 = 0.002547688 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.06229 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.125845 0.771697 -0.570535 2 6 0 1.152193 1.399541 0.387737 3 6 0 0.645017 0.728059 1.441191 4 6 0 0.644970 -0.727930 1.441246 5 6 0 1.152112 -1.399523 0.387847 6 6 0 2.125819 -0.771810 -0.570456 7 1 0 1.987217 1.154954 -1.598449 8 1 0 0.981007 2.465726 0.251764 9 1 0 0.097468 1.231250 2.234110 10 1 0 0.097384 -1.231026 2.234199 11 1 0 0.980859 -2.465707 0.251951 12 1 0 1.987216 -1.155167 -1.598337 13 6 0 -2.378504 0.000004 0.330568 14 6 0 -0.704860 -0.674577 -1.076451 15 6 0 -0.704863 0.674554 -1.076470 16 1 0 -2.204529 0.000019 1.413993 17 1 0 -0.213187 -1.448322 -1.625145 18 1 0 -0.213193 1.448288 -1.625183 19 1 0 -3.425475 -0.000001 0.002293 20 8 0 -1.722103 -1.167410 -0.242223 21 8 0 -1.722104 1.167405 -0.242252 22 1 0 3.136333 1.125381 -0.261894 23 1 0 3.136283 -1.125498 -0.261741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503486 0.000000 3 C 2.498359 1.348288 0.000000 4 C 2.913612 2.427609 1.455989 0.000000 5 C 2.565316 2.799063 2.427609 1.348288 0.000000 6 C 1.543508 2.565316 2.913607 2.498356 1.503486 7 H 1.105763 2.168415 3.350098 3.819244 3.341874 8 H 2.203761 1.088367 2.132395 3.424503 3.871426 9 H 3.491638 2.133040 1.087074 2.183295 3.382592 10 H 3.999011 3.382591 2.183295 1.087074 2.133040 11 H 3.531043 3.871425 3.424503 2.132396 1.088367 12 H 2.188241 3.341898 3.819262 3.350107 2.168417 13 C 4.657967 3.798393 3.302306 3.302255 3.798316 14 C 3.218781 3.145545 3.182464 2.857216 2.473471 15 C 2.877207 2.473493 2.857211 3.182437 3.145532 16 H 4.825555 3.778815 2.941206 2.941139 3.778721 17 H 3.392899 3.745168 3.856886 3.264683 2.432809 18 H 2.653518 2.432797 3.264645 3.856859 3.745180 19 H 5.633898 4.802325 4.378287 4.378240 4.802251 20 O 4.321415 3.904825 3.468421 2.937728 2.951606 21 O 3.882147 2.951670 2.937732 3.468357 3.904774 22 H 1.114198 2.105705 3.043849 3.541516 3.276345 23 H 2.171564 3.276317 3.541477 3.043824 2.105703 6 7 8 9 10 6 C 0.000000 7 H 2.188241 0.000000 8 H 3.531045 2.480700 0.000000 9 H 3.999006 4.273814 2.496851 0.000000 10 H 3.491635 4.894238 4.286818 2.462276 0.000000 11 H 2.203763 4.188785 4.931432 4.286820 2.496853 12 H 1.105763 2.310120 4.188817 4.894260 4.273821 13 C 4.657946 4.910655 4.168009 3.357064 3.356973 14 C 2.877190 3.296505 3.803656 3.903296 3.451613 15 C 3.218816 2.783980 2.795471 3.451607 3.903251 16 H 4.825522 5.289558 4.192627 2.736368 2.736240 17 H 2.653486 3.408744 4.502073 4.708552 3.877913 18 H 3.392972 2.220037 2.446268 3.877856 4.708504 19 H 5.633879 5.761383 5.055603 4.348346 4.348260 20 O 3.882105 4.581679 4.555272 3.898286 3.073637 21 O 4.321433 3.949493 3.039161 3.073645 3.898182 22 H 2.171563 1.762873 2.589556 3.933948 4.584577 23 H 1.114198 2.882291 4.219691 4.584531 3.933924 11 12 13 14 15 11 H 0.000000 12 H 2.480692 0.000000 13 C 4.167880 4.910662 0.000000 14 C 2.795432 2.783990 2.288197 0.000000 15 C 3.803629 3.296591 2.288197 1.349131 0.000000 16 H 4.192474 5.289547 1.097305 2.984359 2.984360 17 H 2.446284 2.220007 3.257462 1.068405 2.247086 18 H 4.502082 3.408884 3.257462 2.247086 1.068405 19 H 5.055473 5.761392 1.097229 3.003412 3.003412 20 O 3.039043 3.949460 1.456642 1.404850 2.263532 21 O 4.555189 4.581742 1.456643 2.263531 1.404849 22 H 4.219718 2.882264 5.659585 4.319504 3.952413 23 H 2.589574 1.762873 5.659546 3.952399 4.319534 16 17 18 19 20 16 H 0.000000 17 H 3.911457 0.000000 18 H 3.911457 2.896610 0.000000 19 H 1.866442 3.881363 3.881362 0.000000 20 O 2.082949 2.065965 3.321335 2.079449 0.000000 21 O 2.082948 3.321333 2.065964 2.079449 2.334815 22 H 5.709627 4.438658 3.630723 6.662852 5.372306 23 H 5.709566 3.630707 4.438731 6.662816 4.858606 21 22 23 21 O 0.000000 22 H 4.858659 0.000000 23 H 5.372310 2.250879 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8903145 1.0385268 0.9609432 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.9943821240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000124 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.312331284078E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=5.24D-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 0.002245157 0.000110314 0.001456694 2 6 0.012533025 0.003399342 0.009151896 3 6 0.000493241 0.000655786 0.000308212 4 6 0.000493405 -0.000655775 0.000308460 5 6 0.012533233 -0.003399425 0.009152634 6 6 0.002245360 -0.000110237 0.001456745 7 1 -0.000786209 -0.000082930 0.000235829 8 1 0.001635924 0.000406093 0.001100751 9 1 -0.000402827 -0.000090539 -0.000191417 10 1 -0.000402794 0.000090554 -0.000191405 11 1 0.001635917 -0.000406110 0.001100805 12 1 -0.000786186 0.000082983 0.000235786 13 6 -0.001595844 0.000000082 0.000866404 14 6 -0.012057995 0.000369403 -0.011576049 15 6 -0.012057613 -0.000369631 -0.011575450 16 1 -0.000018562 -0.000000006 0.000047585 17 1 -0.000446003 -0.000063227 -0.000244141 18 1 -0.000445983 0.000063225 -0.000244113 19 1 -0.000172983 0.000000011 0.000181449 20 8 -0.002803570 -0.000133918 0.000137771 21 8 -0.002803612 0.000134086 0.000137967 22 1 0.000482424 -0.000049757 -0.000928210 23 1 0.000482494 0.000049676 -0.000928204 ------------------------------------------------------------------- Cartesian Forces: Max 0.012533233 RMS 0.004013551 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 = 0.002303480 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.32013 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.128486 0.771786 -0.568858 2 6 0 1.166162 1.403121 0.397895 3 6 0 0.645601 0.728729 1.441574 4 6 0 0.645555 -0.728600 1.441629 5 6 0 1.166081 -1.403103 0.398005 6 6 0 2.128460 -0.771899 -0.568779 7 1 0 1.976674 1.153905 -1.595586 8 1 0 1.003329 2.471192 0.266787 9 1 0 0.092439 1.230210 2.231842 10 1 0 0.092355 -1.229987 2.231931 11 1 0 1.003181 -2.471174 0.266974 12 1 0 1.976673 -1.154117 -1.595474 13 6 0 -2.380317 0.000004 0.331559 14 6 0 -0.718320 -0.674139 -1.089246 15 6 0 -0.718323 0.674116 -1.089265 16 1 0 -2.204618 0.000019 1.414631 17 1 0 -0.219741 -1.449226 -1.629291 18 1 0 -0.219747 1.449191 -1.629328 19 1 0 -3.427871 -0.000001 0.004912 20 8 0 -1.724593 -1.167502 -0.242213 21 8 0 -1.724594 1.167497 -0.242242 22 1 0 3.143220 1.125016 -0.274193 23 1 0 3.143171 -1.125135 -0.274041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503085 0.000000 3 C 2.498527 1.347239 0.000000 4 C 2.914155 2.429948 1.457329 0.000000 5 C 2.567331 2.806223 2.429947 1.347239 0.000000 6 C 1.543684 2.567330 2.914150 2.498524 1.503084 7 H 1.105999 2.166335 3.343183 3.813185 3.342119 8 H 2.202785 1.088339 2.131729 3.427379 3.879932 9 H 3.492787 2.132168 1.087196 2.183418 3.383786 10 H 3.999668 3.383785 2.183418 1.087196 2.132168 11 H 3.532947 3.879930 3.427379 2.131730 1.088339 12 H 2.187714 3.342142 3.813204 3.343192 2.166336 13 C 4.662157 3.814532 3.304445 3.304395 3.814455 14 C 3.235090 3.174566 3.198964 2.875491 2.508839 15 C 2.895632 2.508860 2.875486 3.198937 3.174553 16 H 4.827592 3.790067 2.942023 2.941955 3.789973 17 H 3.401703 3.763787 3.862967 3.270870 2.456127 18 H 2.664146 2.456115 3.270831 3.862940 3.763799 19 H 5.638969 4.819577 4.380436 4.380389 4.819503 20 O 4.325940 3.921008 3.471117 2.940333 2.970082 21 O 3.887094 2.970146 2.940337 3.471054 3.920957 22 H 1.114129 2.106609 3.055978 3.552221 3.279072 23 H 2.171361 3.279045 3.552182 3.055953 2.106607 6 7 8 9 10 6 C 0.000000 7 H 2.187714 0.000000 8 H 3.532949 2.480137 0.000000 9 H 3.999663 4.266775 2.496237 0.000000 10 H 3.492785 4.887073 4.288402 2.460197 0.000000 11 H 2.202787 4.190229 4.942366 4.288403 2.496238 12 H 1.105999 2.308023 4.190261 4.887096 4.266783 13 C 4.662136 4.901913 4.190469 3.352463 3.352373 14 C 2.895617 3.295621 3.833537 3.913247 3.463579 15 C 3.235126 2.783805 2.834157 3.463572 3.913201 16 H 4.827560 5.279779 4.208939 2.730875 2.730747 17 H 2.664115 3.406122 4.523350 4.710115 3.880013 18 H 3.401776 2.216438 2.477025 3.879955 4.710067 19 H 5.638950 5.753451 5.080443 4.343411 4.343324 20 O 3.887051 4.573831 4.576105 3.895071 3.070276 21 O 4.325958 3.940953 3.065990 3.070282 3.894966 22 H 2.171360 1.762879 2.585340 3.949499 4.597225 23 H 1.114129 2.881184 4.219595 4.597180 3.949477 11 12 13 14 15 11 H 0.000000 12 H 2.480128 0.000000 13 C 4.190340 4.901919 0.000000 14 C 2.834119 2.783816 2.288097 0.000000 15 C 3.833511 3.295707 2.288097 1.348254 0.000000 16 H 4.208786 5.279768 1.097231 2.988807 2.988808 17 H 2.477042 2.216409 3.257804 1.068171 2.246952 18 H 4.523359 3.406262 3.257804 2.246952 1.068171 19 H 5.080314 5.753461 1.097299 2.998884 2.998884 20 O 3.065873 3.940921 1.456797 1.404798 2.263102 21 O 4.576022 4.573894 1.456798 2.263101 1.404797 22 H 4.219622 2.881157 5.669396 4.337368 3.972300 23 H 2.585358 1.762879 5.669357 3.972287 4.337399 16 17 18 19 20 16 H 0.000000 17 H 3.912225 0.000000 18 H 3.912225 2.898417 0.000000 19 H 1.866454 3.881104 3.881103 0.000000 20 O 2.082945 2.065897 3.322008 2.079732 0.000000 21 O 2.082944 3.322007 2.065896 2.079732 2.334999 22 H 5.719888 4.446630 3.640196 6.672540 5.380731 23 H 5.719828 3.640181 4.446704 6.672505 4.868052 21 22 23 21 O 0.000000 22 H 4.868104 0.000000 23 H 5.380735 2.250151 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8829799 1.0324168 0.9564784 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5344932368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000134 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.337535915613E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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=8.92D-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 0.002331638 0.000084737 0.001410949 2 6 0.011473821 0.002765693 0.008305749 3 6 0.000520704 0.000482622 0.000341028 4 6 0.000520868 -0.000482591 0.000341230 5 6 0.011474007 -0.002765747 0.008306357 6 6 0.002331841 -0.000084696 0.001410984 7 1 -0.000728089 -0.000084410 0.000240792 8 1 0.001592924 0.000353502 0.001075940 9 1 -0.000313157 -0.000067759 -0.000154688 10 1 -0.000313127 0.000067770 -0.000154676 11 1 0.001592925 -0.000353518 0.001075993 12 1 -0.000728065 0.000084457 0.000240750 13 6 -0.001517274 0.000000066 0.000833714 14 6 -0.011082975 0.000249975 -0.010411061 15 6 -0.011082662 -0.000250166 -0.010410575 16 1 0.000004421 -0.000000006 0.000042720 17 1 -0.000520442 -0.000043091 -0.000346340 18 1 -0.000520421 0.000043088 -0.000346312 19 1 -0.000171292 0.000000010 0.000196681 20 8 -0.002874151 -0.000056979 -0.000131227 21 8 -0.002874173 0.000057121 -0.000131043 22 1 0.000441306 -0.000027023 -0.000868487 23 1 0.000441371 0.000026944 -0.000868479 ------------------------------------------------------------------- Cartesian Forces: Max 0.011474007 RMS 0.003664643 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 = 0.002271099 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.57797 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.131443 0.771849 -0.567096 2 6 0 1.180090 1.406269 0.407925 3 6 0 0.646282 0.729260 1.442037 4 6 0 0.646236 -0.729131 1.442093 5 6 0 1.180010 -1.406252 0.408036 6 6 0 2.131417 -0.771962 -0.567017 7 1 0 1.966104 1.152782 -1.592444 8 1 0 1.026793 2.476436 0.282622 9 1 0 0.088215 1.229377 2.229864 10 1 0 0.088132 -1.229153 2.229953 11 1 0 1.026644 -2.476418 0.282810 12 1 0 1.966103 -1.152993 -1.592332 13 6 0 -2.382190 0.000004 0.332598 14 6 0 -0.731784 -0.673809 -1.101765 15 6 0 -0.731786 0.673785 -1.101784 16 1 0 -2.204356 0.000019 1.415252 17 1 0 -0.227824 -1.449868 -1.635001 18 1 0 -0.227829 1.449834 -1.635038 19 1 0 -3.430451 -0.000001 0.007996 20 8 0 -1.727367 -1.167539 -0.242449 21 8 0 -1.727369 1.167535 -0.242478 22 1 0 3.150128 1.124917 -0.286631 23 1 0 3.150080 -1.125037 -0.286479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502740 0.000000 3 C 2.498826 1.346358 0.000000 4 C 2.914724 2.431961 1.458391 0.000000 5 C 2.569091 2.812521 2.431961 1.346358 0.000000 6 C 1.543811 2.569091 2.914719 2.498823 1.502740 7 H 1.106248 2.164151 3.336071 3.806843 3.341933 8 H 2.201792 1.088328 2.131117 3.429994 3.887734 9 H 3.493866 2.131418 1.087303 2.183512 3.384910 10 H 4.000327 3.384910 2.183512 1.087303 2.131418 11 H 3.534708 3.887732 3.429993 2.131117 1.088328 12 H 2.187114 3.341956 3.806862 3.336082 2.164152 13 C 4.666699 3.830548 3.306707 3.306657 3.830472 14 C 3.251748 3.203303 3.215369 2.893650 2.543802 15 C 2.914376 2.543821 2.893644 3.215342 3.203291 16 H 4.829552 3.800885 2.942558 2.942491 3.800791 17 H 3.412124 3.783291 3.870507 3.279016 2.481511 18 H 2.676999 2.481498 3.278977 3.870479 3.783303 19 H 5.644567 4.836800 4.382699 4.382652 4.836727 20 O 4.330940 3.937104 3.474126 2.943446 2.988805 21 O 3.892604 2.988869 2.943450 3.474064 3.937054 22 H 1.114019 2.107752 3.068238 3.563068 3.281881 23 H 2.171300 3.281854 3.563030 3.068213 2.107750 6 7 8 9 10 6 C 0.000000 7 H 2.187114 0.000000 8 H 3.534710 2.479967 0.000000 9 H 4.000322 4.259386 2.495564 0.000000 10 H 3.493863 4.879663 4.290056 2.458531 0.000000 11 H 2.201794 4.191688 4.952855 4.290057 2.495565 12 H 1.106248 2.305775 4.191720 4.879686 4.259395 13 C 4.666678 4.893091 4.213832 3.348713 3.348623 14 C 2.914362 3.294813 3.864345 3.923553 3.475776 15 C 3.251783 2.783666 2.873801 3.475768 3.923508 16 H 4.829520 5.269519 4.225615 2.725950 2.725822 17 H 2.676968 3.404250 4.546120 4.713324 3.884123 18 H 3.412196 2.214361 2.511057 3.884064 4.713275 19 H 5.644549 5.745704 5.106386 4.339249 4.339163 20 O 3.892562 4.565973 4.597788 3.892799 3.067997 21 O 4.330958 3.932476 3.094246 3.068004 3.892695 22 H 2.171299 1.762906 2.580544 3.964716 4.609845 23 H 1.114019 2.880243 4.219340 4.609801 3.964694 11 12 13 14 15 11 H 0.000000 12 H 2.479958 0.000000 13 C 4.213704 4.893099 0.000000 14 C 2.873764 2.783679 2.288070 0.000000 15 C 3.864319 3.294900 2.288070 1.347594 0.000000 16 H 4.225462 5.269509 1.097161 2.992973 2.992973 17 H 2.511074 2.214333 3.258047 1.067982 2.246821 18 H 4.546130 3.404389 3.258047 2.246821 1.067982 19 H 5.106257 5.745714 1.097368 2.994727 2.994727 20 O 3.094130 3.932444 1.456925 1.404771 2.262767 21 O 4.597707 4.566037 1.456925 2.262766 1.404770 22 H 4.219368 2.880216 5.679386 4.355353 3.992149 23 H 2.580562 1.762906 5.679347 3.992138 4.355384 16 17 18 19 20 16 H 0.000000 17 H 3.913169 0.000000 18 H 3.913169 2.899702 0.000000 19 H 1.866461 3.880512 3.880511 0.000000 20 O 2.082950 2.065803 3.322433 2.079991 0.000000 21 O 2.082949 3.322432 2.065802 2.079992 2.335075 22 H 5.729948 4.456252 3.651625 6.682534 5.389552 23 H 5.729888 3.651610 4.456325 6.682500 4.877831 21 22 23 21 O 0.000000 22 H 4.877883 0.000000 23 H 5.389557 2.249954 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8759194 1.0261427 0.9519274 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0691754838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000146 0.000000 0.000028 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.360627579125E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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 0.002362628 0.000061467 0.001345700 2 6 0.010451283 0.002208349 0.007499688 3 6 0.000567937 0.000356056 0.000363706 4 6 0.000568096 -0.000356012 0.000363866 5 6 0.010451452 -0.002208381 0.007500184 6 6 0.002362829 -0.000061454 0.001345722 7 1 -0.000660773 -0.000081980 0.000242247 8 1 0.001518457 0.000296920 0.001028653 9 1 -0.000236974 -0.000049125 -0.000122893 10 1 -0.000236945 0.000049133 -0.000122882 11 1 0.001518463 -0.000296936 0.001028705 12 1 -0.000660748 0.000082022 0.000242206 13 6 -0.001426832 0.000000053 0.000798837 14 6 -0.010133272 0.000169825 -0.009293015 15 6 -0.010133021 -0.000169984 -0.009292630 16 1 0.000028758 -0.000000005 0.000037372 17 1 -0.000562992 -0.000029253 -0.000409502 18 1 -0.000562972 0.000029248 -0.000409475 19 1 -0.000167929 0.000000009 0.000211067 20 8 -0.002922370 -0.000002784 -0.000380836 21 8 -0.002922374 0.000002905 -0.000380660 22 1 0.000398620 -0.000010635 -0.000798034 23 1 0.000398680 0.000010562 -0.000798025 ------------------------------------------------------------------- Cartesian Forces: Max 0.010451452 RMS 0.003330887 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 = 0.002387123 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.83582 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.134699 0.771888 -0.565259 2 6 0 1.193985 1.409003 0.417834 3 6 0 0.647103 0.729680 1.442582 4 6 0 0.647057 -0.729551 1.442637 5 6 0 1.193904 -1.408985 0.417945 6 6 0 2.134673 -0.772001 -0.565180 7 1 0 1.955653 1.151624 -1.589022 8 1 0 1.051105 2.481360 0.299063 9 1 0 0.084750 1.228729 2.228163 10 1 0 0.084667 -1.228505 2.228252 11 1 0 1.050957 -2.481342 0.299252 12 1 0 1.955652 -1.151835 -1.588911 13 6 0 -2.384114 0.000004 0.333691 14 6 0 -0.745256 -0.673557 -1.113995 15 6 0 -0.745259 0.673534 -1.114013 16 1 0 -2.203662 0.000018 1.415847 17 1 0 -0.237223 -1.450317 -1.642014 18 1 0 -0.237227 1.450282 -1.642051 19 1 0 -3.433221 0.000000 0.011608 20 8 0 -1.730453 -1.167535 -0.242957 21 8 0 -1.730455 1.167530 -0.242985 22 1 0 3.157026 1.125033 -0.299062 23 1 0 3.156978 -1.125154 -0.298909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502441 0.000000 3 C 2.499229 1.345610 0.000000 4 C 2.915312 2.433673 1.459232 0.000000 5 C 2.570601 2.817987 2.433672 1.345610 0.000000 6 C 1.543889 2.570600 2.915308 2.499227 1.502441 7 H 1.106503 2.161910 3.328808 3.800290 3.341391 8 H 2.200800 1.088334 2.130547 3.432341 3.894779 9 H 3.494881 2.130773 1.087395 2.183598 3.385948 10 H 4.000988 3.385948 2.183598 1.087395 2.130773 11 H 3.536294 3.894778 3.432341 2.130548 1.088334 12 H 2.186466 3.341415 3.800309 3.328819 2.161911 13 C 4.671572 3.846446 3.309131 3.309081 3.846371 14 C 3.268725 3.231750 3.231691 2.911708 2.578379 15 C 2.933421 2.578397 2.911701 3.231664 3.231738 16 H 4.831350 3.811203 2.942785 2.942719 3.811110 17 H 3.423976 3.803556 3.879324 3.288850 2.508638 18 H 2.691791 2.508625 3.288810 3.879296 3.803568 19 H 5.650692 4.854003 4.385108 4.385061 4.853930 20 O 4.336432 3.953167 3.477534 2.947137 3.007816 21 O 3.898693 3.007879 2.947139 3.477471 3.953117 22 H 1.113878 2.109054 3.080477 3.573926 3.284691 23 H 2.171351 3.284664 3.573888 3.080453 2.109052 6 7 8 9 10 6 C 0.000000 7 H 2.186466 0.000000 8 H 3.536296 2.480176 0.000000 9 H 4.000983 4.251720 2.494865 0.000000 10 H 3.494879 4.872082 4.291720 2.457233 0.000000 11 H 2.200802 4.193148 4.962701 4.291721 2.494866 12 H 1.106503 2.303459 4.193180 4.872106 4.251729 13 C 4.671552 4.884325 4.237812 3.345756 3.345666 14 C 2.933408 3.294214 3.895786 3.934161 3.488173 15 C 3.268760 2.783725 2.914093 3.488165 3.934115 16 H 4.831318 5.258834 4.242378 2.721473 2.721346 17 H 2.691761 3.403176 4.570082 4.717968 3.889958 18 H 3.424048 2.213760 2.547714 3.889899 4.717919 19 H 5.650674 5.738312 5.133124 4.335783 4.335698 20 O 3.898651 4.558264 4.620095 3.891462 3.066798 21 O 4.336451 3.924214 3.123626 3.066804 3.891358 22 H 2.171350 1.762952 2.575321 3.979510 4.622321 23 H 1.113878 2.879460 4.218912 4.622277 3.979488 11 12 13 14 15 11 H 0.000000 12 H 2.480166 0.000000 13 C 4.237685 4.884333 0.000000 14 C 2.914058 2.783739 2.288086 0.000000 15 C 3.895760 3.294301 2.288086 1.347091 0.000000 16 H 4.242225 5.258825 1.097099 2.996790 2.996791 17 H 2.547731 2.213733 3.258218 1.067829 2.246692 18 H 4.570092 3.403316 3.258218 2.246693 1.067829 19 H 5.132996 5.738322 1.097435 2.990956 2.990955 20 O 3.123511 3.924183 1.457032 1.404755 2.262494 21 O 4.620015 4.558328 1.457032 2.262494 1.404754 22 H 4.218939 2.879434 5.689491 4.373425 4.011960 23 H 2.575339 1.762953 5.689453 4.011950 4.373457 16 17 18 19 20 16 H 0.000000 17 H 3.914189 0.000000 18 H 3.914189 2.900599 0.000000 19 H 1.866468 3.879728 3.879727 0.000000 20 O 2.082963 2.065688 3.322673 2.080230 0.000000 21 O 2.082963 3.322672 2.065687 2.080231 2.335065 22 H 5.739647 4.467312 3.664746 6.692800 5.398747 23 H 5.739588 3.664732 4.467386 6.692767 4.887936 21 22 23 21 O 0.000000 22 H 4.887987 0.000000 23 H 5.398753 2.250187 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8691430 1.0197115 0.9472853 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.5995741702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000158 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381674017204E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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 0.002351183 0.000042593 0.001271405 2 6 0.009478491 0.001733033 0.006741135 3 6 0.000632198 0.000263674 0.000381477 4 6 0.000632351 -0.000263624 0.000381605 5 6 0.009478646 -0.001733049 0.006741538 6 6 0.002351377 -0.000042599 0.001271415 7 1 -0.000588675 -0.000076788 0.000240513 8 1 0.001421735 0.000240756 0.000965537 9 1 -0.000173336 -0.000034540 -0.000095956 10 1 -0.000173309 0.000034546 -0.000095945 11 1 0.001421747 -0.000240770 0.000965586 12 1 -0.000588650 0.000076825 0.000240475 13 6 -0.001329469 0.000000043 0.000763609 14 6 -0.009224220 0.000115655 -0.008245332 15 6 -0.009224022 -0.000115787 -0.008245031 16 1 0.000053095 -0.000000005 0.000031748 17 1 -0.000581005 -0.000019878 -0.000442353 18 1 -0.000580987 0.000019873 -0.000442328 19 1 -0.000163211 0.000000009 0.000224341 20 8 -0.002953995 0.000031202 -0.000604996 21 8 -0.002953983 -0.000031102 -0.000604830 22 1 0.000356992 0.000000126 -0.000721811 23 1 0.000357047 -0.000000194 -0.000721802 ------------------------------------------------------------------- Cartesian Forces: Max 0.009478646 RMS 0.003017283 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 = 0.002593091 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.09367 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.138246 0.771905 -0.563347 2 6 0 1.207848 1.411344 0.427621 3 6 0 0.648114 0.730014 1.443215 4 6 0 0.648068 -0.729884 1.443271 5 6 0 1.207768 -1.411326 0.427733 6 6 0 2.138221 -0.772018 -0.563269 7 1 0 1.945455 1.150466 -1.585325 8 1 0 1.075991 2.485889 0.315922 9 1 0 0.082003 1.228238 2.226724 10 1 0 0.081921 -1.228014 2.226813 11 1 0 1.075843 -2.485871 0.316112 12 1 0 1.945455 -1.150676 -1.585215 13 6 0 -2.386083 0.000005 0.334842 14 6 0 -0.758743 -0.673364 -1.125929 15 6 0 -0.758745 0.673340 -1.125947 16 1 0 -2.202460 0.000018 1.416409 17 1 0 -0.247762 -1.450623 -1.650106 18 1 0 -0.247766 1.450588 -1.650143 19 1 0 -3.436188 0.000000 0.015817 20 8 0 -1.733883 -1.167500 -0.243758 21 8 0 -1.733884 1.167495 -0.243786 22 1 0 3.163899 1.125315 -0.311355 23 1 0 3.163852 -1.125436 -0.311201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502180 0.000000 3 C 2.499709 1.344970 0.000000 4 C 2.915908 2.435109 1.459898 0.000000 5 C 2.571873 2.822671 2.435108 1.344970 0.000000 6 C 1.543922 2.571872 2.915904 2.499706 1.502180 7 H 1.106759 2.159648 3.321436 3.793590 3.340564 8 H 2.199828 1.088352 2.130016 3.434419 3.901046 9 H 3.495837 2.130217 1.087472 2.183683 3.386889 10 H 4.001643 3.386889 2.183683 1.087472 2.130217 11 H 3.537690 3.901045 3.434419 2.130017 1.088352 12 H 2.185795 3.340588 3.793610 3.321447 2.159649 13 C 4.676765 3.862231 3.311760 3.311710 3.862156 14 C 3.286008 3.259909 3.247956 2.929693 2.612589 15 C 2.952760 2.612606 2.929685 3.247929 3.259897 16 H 4.832905 3.820961 2.942683 2.942616 3.820867 17 H 3.437107 3.824475 3.889268 3.300145 2.537228 18 H 2.708282 2.537214 3.300105 3.889240 3.824487 19 H 5.657348 4.871196 4.387700 4.387654 4.871124 20 O 4.342443 3.969252 3.481428 2.951485 3.027154 21 O 3.905381 3.027216 2.951487 3.481366 3.969203 22 H 1.113715 2.110458 3.092564 3.584673 3.287438 23 H 2.171485 3.287411 3.584636 3.092540 2.110456 6 7 8 9 10 6 C 0.000000 7 H 2.185796 0.000000 8 H 3.537692 2.480739 0.000000 9 H 4.001639 4.243845 2.494166 0.000000 10 H 3.495835 4.864394 4.293339 2.456252 0.000000 11 H 2.199830 4.194596 4.971761 4.293340 2.494167 12 H 1.106759 2.301142 4.194628 4.864419 4.243855 13 C 4.676745 4.875739 4.262152 3.343535 3.343446 14 C 2.952747 3.293947 3.927603 3.945026 3.500748 15 C 3.286043 2.784129 2.954755 3.500739 3.944980 16 H 4.832874 5.247775 4.258975 2.717335 2.717207 17 H 2.708253 3.402949 4.594967 4.723860 3.897275 18 H 3.437180 2.214609 2.586425 3.897215 4.723811 19 H 5.657330 5.731433 5.160375 4.332938 4.332853 20 O 3.905340 4.550857 4.642831 3.891052 3.066680 21 O 4.342462 3.916319 3.153860 3.066685 3.890948 22 H 2.171485 1.763020 2.569825 3.993810 4.634549 23 H 1.113716 2.878822 4.218308 4.634506 3.993788 11 12 13 14 15 11 H 0.000000 12 H 2.480729 0.000000 13 C 4.262026 4.875747 0.000000 14 C 2.954720 2.784144 2.288125 0.000000 15 C 3.927577 3.294034 2.288125 1.346704 0.000000 16 H 4.258823 5.247766 1.097044 3.000208 3.000208 17 H 2.586442 2.214583 3.258337 1.067705 2.246568 18 H 4.594977 3.403089 3.258336 2.246568 1.067705 19 H 5.160248 5.731444 1.097496 2.987594 2.987594 20 O 3.153746 3.916289 1.457124 1.404740 2.262265 21 O 4.642752 4.550922 1.457124 2.262264 1.404739 22 H 4.218336 2.878795 5.699666 4.391571 4.031746 23 H 2.569842 1.763020 5.699629 4.031737 4.391603 16 17 18 19 20 16 H 0.000000 17 H 3.915191 0.000000 18 H 3.915191 2.901211 0.000000 19 H 1.866479 3.878875 3.878874 0.000000 20 O 2.082983 2.065558 3.322777 2.080452 0.000000 21 O 2.082982 3.322776 2.065557 2.080452 2.334995 22 H 5.748849 4.479636 3.679349 6.703322 5.408311 23 H 5.748791 3.679337 4.479710 6.703289 4.898380 21 22 23 21 O 0.000000 22 H 4.898430 0.000000 23 H 5.408318 2.250751 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8626503 1.0131264 0.9425435 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.1261771450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000170 0.000000 0.000039 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.400771877431E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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 0.002308594 0.000028711 0.001195945 2 6 0.008560829 0.001337833 0.006032514 3 6 0.000709883 0.000196251 0.000397375 4 6 0.000710027 -0.000196198 0.000397476 5 6 0.008560974 -0.001337838 0.006032841 6 6 0.002308778 -0.000028731 0.001195948 7 1 -0.000515241 -0.000069968 0.000235936 8 1 0.001310762 0.000188196 0.000892155 9 1 -0.000120533 -0.000023553 -0.000073285 10 1 -0.000120507 0.000023558 -0.000073275 11 1 0.001310777 -0.000188208 0.000892199 12 1 -0.000515217 0.000070001 0.000235901 13 6 -0.001229249 0.000000036 0.000729104 14 6 -0.008365015 0.000078776 -0.007280037 15 6 -0.008364861 -0.000078883 -0.007279805 16 1 0.000076325 -0.000000005 0.000025963 17 1 -0.000580794 -0.000013524 -0.000452726 18 1 -0.000580777 0.000013519 -0.000452705 19 1 -0.000157354 0.000000008 0.000236199 20 8 -0.002971679 0.000049073 -0.000800445 21 8 -0.002971654 -0.000048992 -0.000800291 22 1 0.000317940 0.000006487 -0.000643498 23 1 0.000317990 -0.000006547 -0.000643489 ------------------------------------------------------------------- Cartesian Forces: Max 0.008560974 RMS 0.002726157 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 = 0.002845961 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.35153 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.142080 0.771903 -0.561357 2 6 0 1.221674 1.413325 0.437284 3 6 0 0.649368 0.730276 1.443948 4 6 0 0.649323 -0.730147 1.444004 5 6 0 1.221595 -1.413307 0.437396 6 6 0 2.142055 -0.772016 -0.561278 7 1 0 1.935638 1.149334 -1.581358 8 1 0 1.101196 2.489979 0.333021 9 1 0 0.079949 1.227879 2.225541 10 1 0 0.079867 -1.227655 2.225630 11 1 0 1.101048 -2.489961 0.333211 12 1 0 1.935638 -1.149544 -1.581249 13 6 0 -2.388091 0.000005 0.336058 14 6 0 -0.772248 -0.673215 -1.137567 15 6 0 -0.772250 0.673191 -1.137584 16 1 0 -2.200677 0.000018 1.416928 17 1 0 -0.259292 -1.450825 -1.659085 18 1 0 -0.259296 1.450789 -1.659121 19 1 0 -3.439358 0.000000 0.020693 20 8 0 -1.737690 -1.167446 -0.244875 21 8 0 -1.737692 1.167441 -0.244903 22 1 0 3.170745 1.125716 -0.323384 23 1 0 3.170699 -1.125839 -0.323231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501949 0.000000 3 C 2.500234 1.344419 0.000000 4 C 2.916497 2.436297 1.460423 0.000000 5 C 2.572925 2.826632 2.436296 1.344419 0.000000 6 C 1.543919 2.572924 2.916493 2.500232 1.501949 7 H 1.107012 2.157394 3.313998 3.786803 3.339514 8 H 2.198894 1.088380 2.129521 3.436231 3.906537 9 H 3.496727 2.129739 1.087535 2.183770 3.387725 10 H 4.002281 3.387725 2.183770 1.087535 2.129739 11 H 3.538892 3.906536 3.436231 2.129522 1.088380 12 H 2.185121 3.339538 3.786824 3.314009 2.157396 13 C 4.682268 3.877902 3.314646 3.314596 3.877828 14 C 3.303587 3.287785 3.264200 2.947646 2.646442 15 C 2.972389 2.646458 2.947638 3.264173 3.287773 16 H 4.834145 3.830095 2.942238 2.942171 3.830002 17 H 3.451393 3.845956 3.900216 3.312721 2.567035 18 H 2.726276 2.567020 3.312681 3.900188 3.845968 19 H 5.664545 4.888380 4.390518 4.390472 4.888309 20 O 4.349006 3.985418 3.485903 2.956582 3.046852 21 O 3.912700 3.046914 2.956584 3.485841 3.985370 22 H 1.113538 2.111921 3.104380 3.595199 3.290078 23 H 2.171678 3.290050 3.595163 3.104357 2.111918 6 7 8 9 10 6 C 0.000000 7 H 2.185122 0.000000 8 H 3.538894 2.481626 0.000000 9 H 4.002277 4.235827 2.493486 0.000000 10 H 3.496725 4.856658 4.294867 2.455534 0.000000 11 H 2.198896 4.196020 4.979940 4.294868 2.493487 12 H 1.107012 2.298878 4.196051 4.856683 4.235837 13 C 4.682248 4.867451 4.286619 3.342012 3.341923 14 C 2.972378 3.294128 3.959572 3.956121 3.513488 15 C 3.303623 2.785014 2.995529 3.513478 3.956075 16 H 4.834114 5.236387 4.275175 2.713439 2.713312 17 H 2.726248 3.403614 4.620535 4.730841 3.905873 18 H 3.451465 2.216903 2.626687 3.905813 4.730792 19 H 5.664527 5.725218 5.187887 4.330654 4.330569 20 O 3.912659 4.543897 4.665832 3.891574 3.067660 21 O 4.349025 3.908937 3.184710 3.067664 3.891470 22 H 2.171678 1.763107 2.564198 4.007552 4.646434 23 H 1.113538 2.878311 4.217541 4.646392 4.007530 11 12 13 14 15 11 H 0.000000 12 H 2.481616 0.000000 13 C 4.286494 4.867460 0.000000 14 C 2.995495 2.785030 2.288175 0.000000 15 C 3.959547 3.294216 2.288175 1.346406 0.000000 16 H 4.275023 5.236379 1.096998 3.003181 3.003182 17 H 2.626704 2.216878 3.258418 1.067605 2.246448 18 H 4.620546 3.403753 3.258417 2.246449 1.067606 19 H 5.187761 5.725230 1.097551 2.984671 2.984671 20 O 3.184598 3.908908 1.457204 1.404721 2.262067 21 O 4.665753 4.543962 1.457204 2.262067 1.404721 22 H 4.217569 2.878284 5.709881 4.409789 4.051531 23 H 2.564216 1.763107 5.709845 4.051524 4.409821 16 17 18 19 20 16 H 0.000000 17 H 3.916092 0.000000 18 H 3.916092 2.901614 0.000000 19 H 1.866496 3.878062 3.878061 0.000000 20 O 2.083007 2.065419 3.322784 2.080656 0.000000 21 O 2.083006 3.322784 2.065418 2.080656 2.334887 22 H 5.757434 4.493085 3.695274 6.714096 5.418255 23 H 5.757377 3.695262 4.493160 6.714064 4.909191 21 22 23 21 O 0.000000 22 H 4.909241 0.000000 23 H 5.418263 2.251555 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8564338 1.0063877 0.9376912 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6490082184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000183 0.000000 0.000050 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.418035813458E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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 0.002244059 0.000019395 0.001124396 2 6 0.007699902 0.001016492 0.005373683 3 6 0.000796595 0.000147006 0.000413254 4 6 0.000796730 -0.000146955 0.000413337 5 6 0.007700038 -0.001016490 0.005373947 6 6 0.002244232 -0.000019423 0.001124395 7 1 -0.000443003 -0.000062469 0.000228864 8 1 0.001192129 0.000141301 0.000812951 9 1 -0.000076640 -0.000015610 -0.000054071 10 1 -0.000076617 0.000015613 -0.000054062 11 1 0.001192146 -0.000141311 0.000812991 12 1 -0.000442980 0.000062498 0.000228831 13 6 -0.001129395 0.000000032 0.000695699 14 6 -0.007561037 0.000053540 -0.006402052 15 6 -0.007560918 -0.000053627 -0.006401874 16 1 0.000097579 -0.000000004 0.000020059 17 1 -0.000567442 -0.000009171 -0.000447022 18 1 -0.000567427 0.000009165 -0.000447003 19 1 -0.000150495 0.000000008 0.000246312 20 8 -0.002976073 0.000055260 -0.000965671 21 8 -0.002976041 -0.000055195 -0.000965527 22 1 0.000282306 0.000009725 -0.000565723 23 1 0.000282351 -0.000009778 -0.000565714 ------------------------------------------------------------------- Cartesian Forces: Max 0.007700038 RMS 0.002458284 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 = 0.003114198 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.60938 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.146201 0.771887 -0.559276 2 6 0 1.235451 1.414978 0.446808 3 6 0 0.650926 0.730483 1.444797 4 6 0 0.650881 -0.730353 1.444854 5 6 0 1.235372 -1.414961 0.446921 6 6 0 2.146176 -0.772000 -0.559197 7 1 0 1.926322 1.148246 -1.577130 8 1 0 1.126480 2.493604 0.350190 9 1 0 0.078580 1.227624 2.224615 10 1 0 0.078498 -1.227400 2.224705 11 1 0 1.126333 -2.493587 0.350382 12 1 0 1.926323 -1.148455 -1.577021 13 6 0 -2.390133 0.000005 0.337346 14 6 0 -0.785775 -0.673099 -1.148912 15 6 0 -0.785776 0.673075 -1.148928 16 1 0 -2.198245 0.000018 1.417395 17 1 0 -0.271689 -1.450949 -1.668790 18 1 0 -0.271693 1.450914 -1.668825 19 1 0 -3.442737 0.000000 0.026303 20 8 0 -1.741912 -1.167382 -0.246328 21 8 0 -1.741913 1.167378 -0.246355 22 1 0 3.177570 1.126201 -0.335030 23 1 0 3.177526 -1.126325 -0.334876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501744 0.000000 3 C 2.500774 1.343945 0.000000 4 C 2.917061 2.437266 1.460836 0.000000 5 C 2.573780 2.829939 2.437265 1.343945 0.000000 6 C 1.543888 2.573779 2.917057 2.500772 1.501744 7 H 1.107258 2.155174 3.306540 3.779983 3.338296 8 H 2.198014 1.088413 2.129064 3.437787 3.911277 9 H 3.497542 2.129331 1.087587 2.183857 3.388454 10 H 4.002885 3.388454 2.183857 1.087587 2.129331 11 H 3.539905 3.911276 3.437787 2.129064 1.088413 12 H 2.184460 3.338319 3.780004 3.306552 2.155175 13 C 4.688077 3.893456 3.317844 3.317795 3.893382 14 C 3.321466 3.315379 3.280469 2.965615 2.679939 15 C 2.992314 2.679955 2.965607 3.280442 3.315368 16 H 4.835000 3.838545 2.941447 2.941380 3.838452 17 H 3.466730 3.867915 3.912069 3.326435 2.597838 18 H 2.745613 2.597822 3.326394 3.912041 3.867928 19 H 5.672295 4.905551 4.393610 4.393564 4.905480 20 O 4.356159 4.001714 3.491056 2.962524 3.066938 21 O 3.920684 3.066999 2.962525 3.490994 4.001666 22 H 1.113350 2.113407 3.115816 3.605404 3.292580 23 H 2.171911 3.292553 3.605368 3.115793 2.113404 6 7 8 9 10 6 C 0.000000 7 H 2.184460 0.000000 8 H 3.539906 2.482801 0.000000 9 H 4.002881 4.227732 2.492843 0.000000 10 H 3.497540 4.848927 4.296270 2.455024 0.000000 11 H 2.198016 4.197407 4.987190 4.296271 2.492844 12 H 1.107258 2.296700 4.197438 4.848953 4.227742 13 C 4.688058 4.859574 4.311006 3.341165 3.341076 14 C 2.992303 3.294865 3.991495 3.967435 3.526401 15 C 3.321501 2.786507 3.036183 3.526391 3.967389 16 H 4.834969 5.224717 4.290769 2.709715 2.709588 17 H 2.745586 3.405212 4.646575 4.738781 3.915597 18 H 3.466802 2.220650 2.668055 3.915537 4.738731 19 H 5.672278 5.719813 5.215430 4.328892 4.328808 20 O 3.920643 4.537522 4.688958 3.893046 3.069771 21 O 4.356179 3.902214 3.215964 3.069775 3.892942 22 H 2.171910 1.763213 2.558572 4.020673 4.657889 23 H 1.113350 2.877912 4.216633 4.657847 4.020652 11 12 13 14 15 11 H 0.000000 12 H 2.482790 0.000000 13 C 4.310882 4.859584 0.000000 14 C 3.036151 2.786524 2.288230 0.000000 15 C 3.991470 3.294953 2.288230 1.346174 0.000000 16 H 4.290618 5.224709 1.096963 3.005677 3.005677 17 H 2.668073 2.220627 3.258474 1.067524 2.246334 18 H 4.646586 3.405352 3.258473 2.246335 1.067524 19 H 5.215304 5.719825 1.097598 2.982221 2.982220 20 O 3.215853 3.902186 1.457278 1.404697 2.261894 21 O 4.688880 4.537589 1.457278 2.261894 1.404696 22 H 4.216661 2.877885 5.720117 4.428091 4.071348 23 H 2.558588 1.763214 5.720081 4.071341 4.428124 16 17 18 19 20 16 H 0.000000 17 H 3.916818 0.000000 18 H 3.916818 2.901863 0.000000 19 H 1.866520 3.877387 3.877387 0.000000 20 O 2.083036 2.065275 3.322727 2.080844 0.000000 21 O 2.083035 3.322727 2.065275 2.080845 2.334761 22 H 5.765299 4.507551 3.712394 6.725129 5.428600 23 H 5.765243 3.712384 4.507626 6.725097 4.920406 21 22 23 21 O 0.000000 22 H 4.920455 0.000000 23 H 5.428609 2.252527 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8504818 0.9994947 0.9327166 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.1677856082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000196 0.000000 0.000064 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.433591213784E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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 0.002164798 0.000013714 0.001059320 2 6 0.006895752 0.000760513 0.004763440 3 6 0.000887488 0.000111011 0.000430306 4 6 0.000887610 -0.000110966 0.000430372 5 6 0.006895884 -0.000760509 0.004763659 6 6 0.002164959 -0.000013746 0.001059319 7 1 -0.000373732 -0.000054961 0.000219604 8 1 0.001071029 0.000101184 0.000731374 9 1 -0.000039916 -0.000010100 -0.000037495 10 1 -0.000039894 0.000010102 -0.000037486 11 1 0.001071047 -0.000101191 0.000731409 12 1 -0.000373710 0.000054986 0.000219575 13 6 -0.001032389 0.000000027 0.000663192 14 6 -0.006815150 0.000036236 -0.005611843 15 6 -0.006815063 -0.000036304 -0.005611708 16 1 0.000116192 -0.000000004 0.000014015 17 1 -0.000544893 -0.000006136 -0.000430195 18 1 -0.000544880 0.000006131 -0.000430179 19 1 -0.000142711 0.000000008 0.000254343 20 8 -0.002966710 0.000053822 -0.001100249 21 8 -0.002966670 -0.000053771 -0.001100117 22 1 0.000250460 0.000010919 -0.000490333 23 1 0.000250500 -0.000010965 -0.000490325 ------------------------------------------------------------------- Cartesian Forces: Max 0.006895884 RMS 0.002213553 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 = 0.003374368 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.86723 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.150613 0.771862 -0.557089 2 6 0 1.249155 1.416341 0.456174 3 6 0 0.652849 0.730643 1.445782 4 6 0 0.652804 -0.730513 1.445838 5 6 0 1.249076 -1.416323 0.456288 6 6 0 2.150589 -0.771975 -0.557010 7 1 0 1.917628 1.147211 -1.572654 8 1 0 1.151620 2.496759 0.367267 9 1 0 0.077909 1.227449 2.223961 10 1 0 0.077828 -1.227225 2.224051 11 1 0 1.151473 -2.496742 0.367459 12 1 0 1.917629 -1.147419 -1.572546 13 6 0 -2.392207 0.000005 0.338711 14 6 0 -0.799325 -0.673009 -1.159968 15 6 0 -0.799327 0.672984 -1.159985 16 1 0 -2.195108 0.000018 1.417799 17 1 0 -0.284843 -1.451017 -1.679078 18 1 0 -0.284847 1.450982 -1.679114 19 1 0 -3.446327 0.000000 0.032710 20 8 0 -1.746583 -1.167317 -0.248133 21 8 0 -1.746584 1.167313 -0.248161 22 1 0 3.184389 1.126741 -0.346171 23 1 0 3.184345 -1.126866 -0.346017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501560 0.000000 3 C 2.501297 1.343535 0.000000 4 C 2.917581 2.438043 1.461156 0.000000 5 C 2.574462 2.832664 2.438042 1.343535 0.000000 6 C 1.543837 2.574461 2.917578 2.501295 1.501560 7 H 1.107494 2.153005 3.299114 3.773185 3.336955 8 H 2.197201 1.088449 2.128646 3.439102 3.915308 9 H 3.498271 2.128983 1.087628 2.183941 3.389076 10 H 4.003439 3.389076 2.183941 1.087628 2.128983 11 H 3.540741 3.915307 3.439102 2.128646 1.088450 12 H 2.183821 3.336979 3.773207 3.299127 2.153007 13 C 4.694192 3.908878 3.321416 3.321367 3.908804 14 C 3.339648 3.342689 3.296814 2.983658 2.713070 15 C 3.012542 2.713085 2.983649 3.296787 3.342678 16 H 4.835412 3.846250 2.940315 2.940249 3.846158 17 H 3.483030 3.890269 3.924750 3.341169 2.629430 18 H 2.766154 2.629414 3.341128 3.924721 3.890282 19 H 5.680613 4.922692 4.397028 4.396982 4.922621 20 O 4.363944 4.018182 3.496981 2.969410 3.087423 21 O 3.929372 3.087484 2.969411 3.496919 4.018134 22 H 1.113157 2.114889 3.126769 3.615192 3.294928 23 H 2.172170 3.294901 3.615157 3.126747 2.114887 6 7 8 9 10 6 C 0.000000 7 H 2.183822 0.000000 8 H 3.540742 2.484219 0.000000 9 H 4.003436 4.219632 2.492251 0.000000 10 H 3.498270 4.841258 4.297527 2.454674 0.000000 11 H 2.197202 4.198741 4.993502 4.297527 2.492252 12 H 1.107494 2.294630 4.198772 4.841285 4.219643 13 C 4.694173 4.852224 4.335125 3.340997 3.340909 14 C 3.012531 3.296262 4.023191 3.978977 3.539511 15 C 3.339684 2.788732 3.076499 3.539500 3.978931 16 H 4.835382 5.212816 4.305568 2.706121 2.705994 17 H 2.766128 3.407784 4.672889 4.747577 3.926326 18 H 3.483102 2.225871 2.710122 3.926265 4.747528 19 H 5.680596 5.715356 5.242790 4.327638 4.327554 20 O 3.929331 4.531869 4.712086 3.895501 3.073069 21 O 4.363964 3.896297 3.247424 3.073073 3.895397 22 H 2.172169 1.763339 2.553056 4.033106 4.668824 23 H 1.113157 2.877609 4.215615 4.668783 4.033085 11 12 13 14 15 11 H 0.000000 12 H 2.484208 0.000000 13 C 4.335001 4.852234 0.000000 14 C 3.076467 2.788750 2.288287 0.000000 15 C 4.023167 3.296351 2.288287 1.345993 0.000000 16 H 4.305418 5.212809 1.096940 3.007666 3.007666 17 H 2.710140 2.225849 3.258515 1.067457 2.246227 18 H 4.672901 3.407924 3.258515 2.246227 1.067457 19 H 5.242665 5.715369 1.097636 2.980275 2.980274 20 O 3.247314 3.896269 1.457346 1.404664 2.261742 21 O 4.712008 4.531936 1.457346 2.261742 1.404664 22 H 4.215643 2.877582 5.730360 4.446498 4.091232 23 H 2.553073 1.763339 5.730325 4.091227 4.446532 16 17 18 19 20 16 H 0.000000 17 H 3.917303 0.000000 18 H 3.917303 2.901999 0.000000 19 H 1.866553 3.876938 3.876937 0.000000 20 O 2.083069 2.065133 3.322630 2.081017 0.000000 21 O 2.083068 3.322629 2.065132 2.081017 2.334631 22 H 5.772355 4.522947 3.730612 6.736430 5.439375 23 H 5.772299 3.730602 4.523023 6.736399 4.932065 21 22 23 21 O 0.000000 22 H 4.932114 0.000000 23 H 5.439384 2.253607 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8447800 0.9924466 0.9276086 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.6820543052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000211 0.000000 0.000080 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.447569105111E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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 0.002076207 0.000010625 0.001001245 2 6 0.006148006 0.000560517 0.004200380 3 6 0.000977613 0.000084580 0.000449259 4 6 0.000977724 -0.000084541 0.000449311 5 6 0.006148130 -0.000560511 0.004200560 6 6 0.002076354 -0.000010659 0.001001247 7 1 -0.000308603 -0.000047844 0.000208464 8 1 0.000951388 0.000068217 0.000650052 9 1 -0.000008982 -0.000006440 -0.000022884 10 1 -0.000008963 0.000006441 -0.000022876 11 1 0.000951405 -0.000068221 0.000650081 12 1 -0.000308582 0.000047866 0.000208439 13 6 -0.000940109 0.000000025 0.000630946 14 6 -0.006128423 0.000024383 -0.004906999 15 6 -0.006128364 -0.000024439 -0.004906907 16 1 0.000131667 -0.000000002 0.000007778 17 1 -0.000516145 -0.000003982 -0.000405991 18 1 -0.000516135 0.000003978 -0.000405978 19 1 -0.000134044 0.000000007 0.000259974 20 8 -0.002942626 0.000048082 -0.001204486 21 8 -0.002942585 -0.000048041 -0.001204366 22 1 0.000222516 0.000010874 -0.000418628 23 1 0.000222553 -0.000010913 -0.000418622 ------------------------------------------------------------------- Cartesian Forces: Max 0.006148130 RMS 0.001991327 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 = 0.003606533 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.12507 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155324 0.771830 -0.554778 2 6 0 1.262753 1.417449 0.465356 3 6 0 0.655198 0.730767 1.446927 4 6 0 0.655153 -0.730637 1.446983 5 6 0 1.262674 -1.417431 0.465469 6 6 0 2.155300 -0.771944 -0.554699 7 1 0 1.909675 1.146234 -1.567951 8 1 0 1.176397 2.499456 0.384088 9 1 0 0.077963 1.227331 2.223606 10 1 0 0.077882 -1.227107 2.223696 11 1 0 1.176251 -2.499439 0.384282 12 1 0 1.909677 -1.146442 -1.567843 13 6 0 -2.394310 0.000005 0.340158 14 6 0 -0.812901 -0.672938 -1.170744 15 6 0 -0.812902 0.672914 -1.170761 16 1 0 -2.191218 0.000018 1.418123 17 1 0 -0.298652 -1.451044 -1.689826 18 1 0 -0.298656 1.451008 -1.689861 19 1 0 -3.450128 0.000000 0.039963 20 8 0 -1.751734 -1.167257 -0.250305 21 8 0 -1.751735 1.167253 -0.250332 22 1 0 3.191218 1.127312 -0.356686 23 1 0 3.191175 -1.127438 -0.356532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501392 0.000000 3 C 2.501777 1.343182 0.000000 4 C 2.918042 2.438656 1.461404 0.000000 5 C 2.574994 2.834879 2.438655 1.343182 0.000000 6 C 1.543774 2.574993 2.918039 2.501775 1.501392 7 H 1.107719 2.150907 3.291780 3.766470 3.335534 8 H 2.196465 1.088486 2.128271 3.440195 3.918682 9 H 3.498904 2.128689 1.087661 2.184017 3.389594 10 H 4.003927 3.389595 2.184017 1.087661 2.128689 11 H 3.541415 3.918681 3.440195 2.128271 1.088486 12 H 2.183212 3.335558 3.766493 3.291793 2.150909 13 C 4.700616 3.924147 3.325425 3.325376 3.924074 14 C 3.358144 3.369700 3.313292 3.001835 2.745811 15 C 3.033082 2.745825 3.001825 3.313265 3.369690 16 H 4.835335 3.853153 2.938862 2.938796 3.853061 17 H 3.500215 3.912933 3.938191 3.356829 2.661610 18 H 2.787779 2.661594 3.356788 3.938162 3.912946 19 H 5.689510 4.939773 4.400825 4.400780 4.939703 20 O 4.372398 4.034849 3.503771 2.977336 3.108307 21 O 3.938801 3.108367 2.977337 3.503709 4.034802 22 H 1.112962 2.116343 3.137143 3.624476 3.297111 23 H 2.172443 3.297084 3.624441 3.137121 2.116341 6 7 8 9 10 6 C 0.000000 7 H 2.183212 0.000000 8 H 3.541416 2.485833 0.000000 9 H 4.003924 4.211609 2.491723 0.000000 10 H 3.498902 4.833714 4.298623 2.454438 0.000000 11 H 2.196466 4.200006 4.998895 4.298624 2.491724 12 H 1.107718 2.292676 4.200037 4.833742 4.211621 13 C 4.700598 4.845514 4.358800 3.341532 3.341445 14 C 3.033073 3.298421 4.054491 3.990774 3.552861 15 C 3.358179 2.791813 3.116268 3.552850 3.990728 16 H 4.835305 5.200747 4.319404 2.702644 2.702517 17 H 2.787753 3.411365 4.699291 4.757150 3.937966 18 H 3.500286 2.232593 2.752506 3.937905 4.757101 19 H 5.689493 5.711980 5.269766 4.326899 4.326816 20 O 3.938761 4.527068 4.735102 3.898984 3.077622 21 O 4.372418 3.891334 3.278904 3.077624 3.898881 22 H 2.172443 1.763483 2.547749 4.044783 4.679158 23 H 1.112962 2.877388 4.214523 4.679118 4.044762 11 12 13 14 15 11 H 0.000000 12 H 2.485821 0.000000 13 C 4.358677 4.845525 0.000000 14 C 3.116237 2.791832 2.288347 0.000000 15 C 4.054468 3.298510 2.288347 1.345852 0.000000 16 H 4.319255 5.200741 1.096930 3.009130 3.009130 17 H 2.752525 2.232572 3.258551 1.067401 2.246125 18 H 4.699303 3.411505 3.258551 2.246125 1.067402 19 H 5.269642 5.711994 1.097665 2.978863 2.978862 20 O 3.278796 3.891307 1.457412 1.404623 2.261608 21 O 4.735025 4.527135 1.457412 2.261608 1.404623 22 H 4.214552 2.877361 5.740604 4.465037 4.111225 23 H 2.547766 1.763483 5.740570 4.111221 4.465072 16 17 18 19 20 16 H 0.000000 17 H 3.917490 0.000000 18 H 3.917490 2.902052 0.000000 19 H 1.866595 3.876789 3.876789 0.000000 20 O 2.083105 2.064994 3.322510 2.081174 0.000000 21 O 2.083105 3.322509 2.064994 2.081174 2.334510 22 H 5.778525 4.539204 3.749847 6.748009 5.450609 23 H 5.778470 3.749838 4.539281 6.747979 4.944211 21 22 23 21 O 0.000000 22 H 4.944258 0.000000 23 H 5.450619 2.254750 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8393123 0.9852434 0.9223576 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.1913008388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000228 0.000000 0.000099 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.460102403134E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-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 0.001982226 0.000009139 0.000949366 2 6 0.005456235 0.000407085 0.003683224 3 6 0.001062278 0.000064961 0.000470383 4 6 0.001062375 -0.000064930 0.000470427 5 6 0.005456353 -0.000407078 0.003683375 6 6 0.001982363 -0.000009171 0.000949369 7 1 -0.000248410 -0.000041295 0.000195715 8 1 0.000836115 0.000042261 0.000570979 9 1 0.000017139 -0.000004126 -0.000009773 10 1 0.000017155 0.000004127 -0.000009767 11 1 0.000836133 -0.000042265 0.000571006 12 1 -0.000248392 0.000041312 0.000195692 13 6 -0.000853927 0.000000022 0.000598067 14 6 -0.005500537 0.000016305 -0.004283245 15 6 -0.005500487 -0.000016347 -0.004283167 16 1 0.000143639 -0.000000002 0.000001287 17 1 -0.000483473 -0.000002426 -0.000377233 18 1 -0.000483464 0.000002422 -0.000377221 19 1 -0.000124534 0.000000007 0.000262907 20 8 -0.002902814 0.000040520 -0.001279210 21 8 -0.002902774 -0.000040489 -0.001279107 22 1 0.000198385 0.000010145 -0.000351541 23 1 0.000198417 -0.000010177 -0.000351535 ------------------------------------------------------------------- Cartesian Forces: Max 0.005500537 RMS 0.001790624 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 = 0.003792226 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.38292 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.160341 0.771796 -0.552328 2 6 0 1.276203 1.418337 0.474319 3 6 0 0.658032 0.730861 1.448261 4 6 0 0.657988 -0.730731 1.448317 5 6 0 1.276125 -1.418319 0.474433 6 6 0 2.160317 -0.771910 -0.552249 7 1 0 1.902583 1.145317 -1.563047 8 1 0 1.200605 2.501716 0.400493 9 1 0 0.078781 1.227252 2.223584 10 1 0 0.078701 -1.227027 2.223674 11 1 0 1.200459 -2.501699 0.400686 12 1 0 1.902585 -1.145525 -1.562940 13 6 0 -2.396442 0.000005 0.341685 14 6 0 -0.826501 -0.672883 -1.181248 15 6 0 -0.826502 0.672859 -1.181264 16 1 0 -2.186548 0.000018 1.418350 17 1 0 -0.313020 -1.451041 -1.700915 18 1 0 -0.313023 1.451006 -1.700950 19 1 0 -3.454134 0.000001 0.048096 20 8 0 -1.757391 -1.167204 -0.252851 21 8 0 -1.757392 1.167200 -0.252879 22 1 0 3.198077 1.127897 -0.366454 23 1 0 3.198035 -1.128024 -0.366299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501239 0.000000 3 C 2.502192 1.342878 0.000000 4 C 2.918430 2.439130 1.461592 0.000000 5 C 2.575400 2.836656 2.439129 1.342878 0.000000 6 C 1.543706 2.575399 2.918428 2.502190 1.501239 7 H 1.107930 2.148895 3.284608 3.759905 3.334067 8 H 2.195810 1.088520 2.127940 3.441087 3.921459 9 H 3.499431 2.128441 1.087687 2.184082 3.390015 10 H 4.004337 3.390016 2.184083 1.087686 2.128441 11 H 3.541946 3.921459 3.441087 2.127941 1.088520 12 H 2.182635 3.334091 3.759929 3.284622 2.148897 13 C 4.707355 3.939236 3.329936 3.329887 3.939164 14 C 3.376960 3.396391 3.329963 3.020210 2.778127 15 C 3.053945 2.778141 3.020200 3.329936 3.396380 16 H 4.834734 3.859206 2.937118 2.937052 3.859114 17 H 3.518206 3.935811 3.952335 3.373332 2.694178 18 H 2.810371 2.694162 3.373290 3.952306 3.935824 19 H 5.698992 4.956757 4.405057 4.405012 4.956687 20 O 4.381556 4.051727 3.511510 2.986392 3.129572 21 O 3.949005 3.129630 2.986393 3.511448 4.051681 22 H 1.112768 2.117747 3.146848 3.633173 3.299122 23 H 2.172725 3.299095 3.633138 3.146826 2.117744 6 7 8 9 10 6 C 0.000000 7 H 2.182635 0.000000 8 H 3.541947 2.487584 0.000000 9 H 4.004334 4.203753 2.491267 0.000000 10 H 3.499430 4.826367 4.299556 2.454279 0.000000 11 H 2.195811 4.201184 5.003415 4.299557 2.491267 12 H 1.107930 2.290842 4.201215 4.826395 4.203765 13 C 4.707337 4.839561 4.381867 3.342814 3.342727 14 C 3.053936 3.301442 4.085234 4.002865 3.566506 15 C 3.376996 2.795868 3.155287 3.566494 4.002820 16 H 4.834705 5.188586 4.332128 2.699300 2.699174 17 H 2.810347 3.415989 4.725597 4.767437 3.950447 18 H 3.518278 2.240842 2.794839 3.950386 4.767388 19 H 5.698975 5.709811 5.296164 4.326706 4.326622 20 O 3.948966 4.523248 4.757895 3.903547 3.083503 21 O 4.381576 3.887471 3.310222 3.083505 3.903444 22 H 2.172724 1.763645 2.542731 4.055635 4.688810 23 H 1.112769 2.877235 4.213396 4.688770 4.055615 11 12 13 14 15 11 H 0.000000 12 H 2.487572 0.000000 13 C 4.381746 4.839573 0.000000 14 C 3.155257 2.795888 2.288409 0.000000 15 C 4.085212 3.301532 2.288409 1.345742 0.000000 16 H 4.331979 5.188580 1.096933 3.010055 3.010055 17 H 2.794858 2.240822 3.258588 1.067355 2.246030 18 H 4.725609 3.416129 3.258588 2.246030 1.067355 19 H 5.296041 5.709825 1.097683 2.978006 2.978005 20 O 3.310115 3.887445 1.457476 1.404575 2.261490 21 O 4.757820 4.523316 1.457476 2.261490 1.404575 22 H 4.213425 2.877208 5.750847 4.483740 4.131369 23 H 2.542747 1.763645 5.750814 4.131366 4.483776 16 17 18 19 20 16 H 0.000000 17 H 3.917332 0.000000 18 H 3.917332 2.902047 0.000000 19 H 1.866646 3.877004 3.877003 0.000000 20 O 2.083146 2.064863 3.322380 2.081315 0.000000 21 O 2.083145 3.322380 2.064863 2.081316 2.334404 22 H 5.783755 4.556261 3.770027 6.759875 5.462330 23 H 5.783700 3.770020 4.556338 6.759846 4.956879 21 22 23 21 O 0.000000 22 H 4.956926 0.000000 23 H 5.462341 2.255920 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8340619 0.9778872 0.9169568 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.6950597507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.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) = -0.471323004774E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-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 0.001885549 0.000008462 0.000902132 2 6 0.004820128 0.000291375 0.003210986 3 6 0.001137279 0.000050129 0.000493381 4 6 0.001137365 -0.000050106 0.000493419 5 6 0.004820241 -0.000291369 0.003211114 6 6 0.001885673 -0.000008491 0.000902138 7 1 -0.000193692 -0.000035351 0.000181647 8 1 0.000727306 0.000022810 0.000495669 9 1 0.000039093 -0.000002737 0.000002089 10 1 0.000039107 0.000002737 0.000002095 11 1 0.000727324 -0.000022812 0.000495692 12 1 -0.000193676 0.000035365 0.000181629 13 6 -0.000774859 0.000000020 0.000563571 14 6 -0.004929983 0.000010849 -0.003734995 15 6 -0.004929945 -0.000010882 -0.003734933 16 1 0.000151885 -0.000000002 -0.000005492 17 1 -0.000448625 -0.000001285 -0.000346065 18 1 -0.000448618 0.000001281 -0.000346055 19 1 -0.000114252 0.000000006 0.000262908 20 8 -0.002846531 0.000032837 -0.001325737 21 8 -0.002846493 -0.000032810 -0.001325646 22 1 0.000177848 0.000009095 -0.000289775 23 1 0.000177877 -0.000009122 -0.000289769 ------------------------------------------------------------------- Cartesian Forces: Max 0.004929983 RMS 0.001610216 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 = 0.003915061 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.64075 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.165671 0.771762 -0.549725 2 6 0 1.289459 1.419038 0.483028 3 6 0 0.661404 0.730932 1.449814 4 6 0 0.661360 -0.730802 1.449871 5 6 0 1.289380 -1.419021 0.483142 6 6 0 2.165647 -0.771875 -0.549646 7 1 0 1.896466 1.144461 -1.557976 8 1 0 1.224041 2.503572 0.416321 9 1 0 0.080406 1.227195 2.223938 10 1 0 0.080326 -1.226971 2.224029 11 1 0 1.223896 -2.503555 0.416515 12 1 0 1.896469 -1.144668 -1.557869 13 6 0 -2.398604 0.000005 0.343287 14 6 0 -0.840120 -0.672840 -1.191489 15 6 0 -0.840122 0.672816 -1.191505 16 1 0 -2.181092 0.000018 1.418456 17 1 0 -0.327851 -1.451017 -1.712240 18 1 0 -0.327854 1.450982 -1.712274 19 1 0 -3.458335 0.000001 0.057116 20 8 0 -1.763570 -1.167161 -0.255774 21 8 0 -1.763571 1.167158 -0.255801 22 1 0 3.204988 1.128480 -0.375356 23 1 0 3.204948 -1.128608 -0.375202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501097 0.000000 3 C 2.502527 1.342617 0.000000 4 C 2.918738 2.439489 1.461733 0.000000 5 C 2.575700 2.838059 2.439488 1.342617 0.000000 6 C 1.543637 2.575699 2.918736 2.502526 1.501097 7 H 1.108127 2.146985 3.277680 3.753564 3.332590 8 H 2.195239 1.088550 2.127657 3.441803 3.923705 9 H 3.499851 2.128235 1.087706 2.184134 3.390347 10 H 4.004661 3.390347 2.184134 1.087706 2.128235 11 H 3.542353 3.923705 3.441803 2.127657 1.088550 12 H 2.182093 3.332614 3.753588 3.277694 2.146987 13 C 4.714412 3.954110 3.335013 3.334964 3.954038 14 C 3.396103 3.422728 3.346884 3.038846 2.809973 15 C 3.075136 2.809986 3.038836 3.346858 3.422718 16 H 4.833598 3.864372 2.935133 2.935067 3.864280 17 H 3.536925 3.958802 3.967129 3.390604 2.726933 18 H 2.833818 2.726916 3.390562 3.967100 3.958815 19 H 5.709055 4.973591 4.409776 4.409731 4.973522 20 O 4.391442 4.068813 3.520268 2.996651 3.151180 21 O 3.960008 3.151238 2.996652 3.520207 4.068767 22 H 1.112580 2.119081 3.155806 3.641212 3.300959 23 H 2.173007 3.300932 3.641179 3.155785 2.119078 6 7 8 9 10 6 C 0.000000 7 H 2.182093 0.000000 8 H 3.542353 2.489414 0.000000 9 H 4.004658 4.196164 2.490888 0.000000 10 H 3.499850 4.819296 4.300330 2.454166 0.000000 11 H 2.195240 4.202260 5.007126 4.300331 2.490888 12 H 1.108127 2.289129 4.202290 4.819325 4.196177 13 C 4.714394 4.834481 4.404173 3.344897 3.344810 14 C 3.075127 3.305420 4.115265 4.015301 3.580509 15 C 3.396139 2.801011 3.193359 3.580497 4.015256 16 H 4.833569 5.176425 4.343615 2.696134 2.696008 17 H 2.833794 3.421680 4.751622 4.778388 3.963712 18 H 3.536997 2.250636 2.836766 3.963650 4.778339 19 H 5.709039 5.708958 5.321799 4.327102 4.327019 20 O 3.959969 4.520530 4.780357 3.909240 3.090785 21 O 4.391463 3.884848 3.341194 3.090786 3.909138 22 H 2.173006 1.763824 2.538067 4.065599 4.697709 23 H 1.112580 2.877137 4.212270 4.697669 4.065579 11 12 13 14 15 11 H 0.000000 12 H 2.489402 0.000000 13 C 4.404052 4.834493 0.000000 14 C 3.193330 2.801032 2.288477 0.000000 15 C 4.115243 3.305511 2.288477 1.345656 0.000000 16 H 4.343467 5.176420 1.096951 3.010441 3.010441 17 H 2.836785 2.250618 3.258630 1.067315 2.245941 18 H 4.751635 3.421820 3.258630 2.245942 1.067315 19 H 5.321677 5.708973 1.097690 2.977713 2.977713 20 O 3.341088 3.884822 1.457539 1.404519 2.261385 21 O 4.780282 4.520599 1.457538 2.261385 1.404519 22 H 4.212299 2.877110 5.761089 4.502636 4.151704 23 H 2.538082 1.763824 5.761057 4.151701 4.502673 16 17 18 19 20 16 H 0.000000 17 H 3.916792 0.000000 18 H 3.916792 2.901999 0.000000 19 H 1.866707 3.877628 3.877628 0.000000 20 O 2.083189 2.064741 3.322250 2.081441 0.000000 21 O 2.083189 3.322250 2.064740 2.081441 2.334319 22 H 5.788009 4.574059 3.791086 6.772029 5.474563 23 H 5.787955 3.791080 4.574137 6.772000 4.970102 21 22 23 21 O 0.000000 22 H 4.970148 0.000000 23 H 5.474574 2.257087 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8290118 0.9703835 0.9114032 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.1930107678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000267 0.000000 0.000143 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.481359393759E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-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 0.001787834 0.000008030 0.000857737 2 6 0.004239397 0.000205504 0.002782850 3 6 0.001199159 0.000038621 0.000517349 4 6 0.001199234 -0.000038606 0.000517379 5 6 0.004239503 -0.000205499 0.002782963 6 6 0.001787949 -0.000008055 0.000857749 7 1 -0.000144820 -0.000029991 0.000166620 8 1 0.000626451 0.000009121 0.000425278 9 1 0.000057275 -0.000001949 0.000012782 10 1 0.000057286 0.000001948 0.000012787 11 1 0.000626469 -0.000009122 0.000425297 12 1 -0.000144806 0.000030001 0.000166605 13 6 -0.000703597 0.000000020 0.000526603 14 6 -0.004414359 0.000007200 -0.003255881 15 6 -0.004414327 -0.000007225 -0.003255829 16 1 0.000156292 -0.000000002 -0.000012536 17 1 -0.000412955 -0.000000436 -0.000314130 18 1 -0.000412949 0.000000434 -0.000314122 19 1 -0.000103318 0.000000006 0.000259811 20 8 -0.002773466 0.000026063 -0.001345857 21 8 -0.002773432 -0.000026042 -0.001345778 22 1 0.000160578 0.000007952 -0.000233841 23 1 0.000160603 -0.000007973 -0.000233835 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414359 RMS 0.001448678 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 = 0.003964929 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 4.89858 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.171317 0.771729 -0.546960 2 6 0 1.302467 1.419584 0.491443 3 6 0 0.665357 0.730984 1.451620 4 6 0 0.665313 -0.730854 1.451677 5 6 0 1.302389 -1.419566 0.491557 6 6 0 2.171294 -0.771842 -0.546881 7 1 0 1.891428 1.143666 -1.552779 8 1 0 1.246522 2.505063 0.431423 9 1 0 0.082875 1.227151 2.224711 10 1 0 0.082795 -1.226926 2.224802 11 1 0 1.246377 -2.505046 0.431619 12 1 0 1.891431 -1.143873 -1.552673 13 6 0 -2.400800 0.000005 0.344950 14 6 0 -0.853753 -0.672806 -1.201474 15 6 0 -0.853754 0.672782 -1.201490 16 1 0 -2.174875 0.000018 1.418415 17 1 0 -0.343049 -1.450980 -1.723697 18 1 0 -0.343052 1.450944 -1.723732 19 1 0 -3.462713 0.000001 0.066998 20 8 0 -1.770275 -1.167129 -0.259065 21 8 0 -1.770276 1.167125 -0.259092 22 1 0 3.211974 1.129048 -0.383290 23 1 0 3.211934 -1.129177 -0.383135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500965 0.000000 3 C 2.502778 1.342393 0.000000 4 C 2.918964 2.439753 1.461838 0.000000 5 C 2.575913 2.839150 2.439753 1.342393 0.000000 6 C 1.543571 2.575912 2.918962 2.502777 1.500965 7 H 1.108308 2.145192 3.271081 3.747524 3.331131 8 H 2.194750 1.088576 2.127419 3.442365 3.925487 9 H 3.500166 2.128064 1.087721 2.184170 3.390597 10 H 4.004898 3.390597 2.184170 1.087721 2.128064 11 H 3.542653 3.925487 3.442365 2.127419 1.088576 12 H 2.181588 3.331155 3.747549 3.271096 2.145193 13 C 4.721792 3.968735 3.340714 3.340666 3.968663 14 C 3.415570 3.448674 3.364110 3.057800 2.841295 15 C 3.096652 2.841307 3.057790 3.364083 3.448664 16 H 4.831938 3.868637 2.932973 2.932907 3.868546 17 H 3.556288 3.981796 3.982523 3.408574 2.759675 18 H 2.858002 2.759658 3.408532 3.982494 3.981810 19 H 5.719686 4.990221 4.415028 4.414984 4.990152 20 O 4.402068 4.086085 3.530096 3.008166 3.173078 21 O 3.971821 3.173135 3.008166 3.530035 4.086039 22 H 1.112399 2.120326 3.163955 3.648537 3.302621 23 H 2.173284 3.302594 3.648504 3.163933 2.120324 6 7 8 9 10 6 C 0.000000 7 H 2.181588 0.000000 8 H 3.542653 2.491258 0.000000 9 H 4.004896 4.188946 2.490586 0.000000 10 H 3.500165 4.812585 4.300955 2.454077 0.000000 11 H 2.194751 4.203216 5.010110 4.300955 2.490586 12 H 1.108308 2.287538 4.203246 4.812615 4.188959 13 C 4.721775 4.830379 4.425579 3.347840 3.347753 14 C 3.096645 3.310438 4.144438 4.028133 3.594933 15 C 3.415607 2.807340 3.230297 3.594921 4.028088 16 H 4.831909 5.164372 4.353775 2.693214 2.693089 17 H 2.857979 3.428452 4.777191 4.789961 3.977712 18 H 3.556359 2.261977 2.877951 3.977650 4.789911 19 H 5.719670 5.709507 5.346497 4.328142 4.328060 20 O 3.971782 4.519019 4.802378 3.916105 3.099522 21 O 4.402089 3.883587 3.371640 3.099524 3.916003 22 H 2.173284 1.764018 2.533807 4.074624 4.705796 23 H 1.112399 2.877085 4.211182 4.705758 4.074604 11 12 13 14 15 11 H 0.000000 12 H 2.491245 0.000000 13 C 4.425460 4.830392 0.000000 14 C 3.230270 2.807362 2.288550 0.000000 15 C 4.144417 3.310530 2.288550 1.345588 0.000000 16 H 4.353628 5.164368 1.096982 3.010295 3.010295 17 H 2.877971 2.261961 3.258681 1.067281 2.245859 18 H 4.777204 3.428593 3.258680 2.245859 1.067281 19 H 5.346376 5.709522 1.097686 2.977980 2.977979 20 O 3.371536 3.883562 1.457600 1.404458 2.261294 21 O 4.802303 4.519089 1.457600 2.261293 1.404458 22 H 4.211210 2.877057 5.771335 4.521752 4.172262 23 H 2.533822 1.764019 5.771304 4.172261 4.521789 16 17 18 19 20 16 H 0.000000 17 H 3.915846 0.000000 18 H 3.915846 2.901924 0.000000 19 H 1.866777 3.878690 3.878689 0.000000 20 O 2.083236 2.064629 3.322126 2.081551 0.000000 21 O 2.083235 3.322126 2.064629 2.081551 2.334254 22 H 5.791286 4.592540 3.812952 6.784464 5.487319 23 H 5.791232 3.812947 4.592618 6.784436 4.983898 21 22 23 21 O 0.000000 22 H 4.983943 0.000000 23 H 5.487331 2.258225 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8241458 0.9627416 0.9056989 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.6850628113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000289 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.490334545677E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-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 0.001690008 0.000007484 0.000814564 2 6 0.003713567 0.000142779 0.002398098 3 6 0.001245319 0.000029423 0.000540784 4 6 0.001245385 -0.000029415 0.000540812 5 6 0.003713667 -0.000142776 0.002398196 6 6 0.001690114 -0.000007506 0.000814580 7 1 -0.000102034 -0.000025167 0.000151003 8 1 0.000534576 0.000000294 0.000360686 9 1 0.000071948 -0.000001523 0.000022265 10 1 0.000071957 0.000001522 0.000022269 11 1 0.000534592 -0.000000294 0.000360703 12 1 -0.000102020 0.000025175 0.000150992 13 6 -0.000640579 0.000000018 0.000486550 14 6 -0.003950506 0.000004809 -0.002839146 15 6 -0.003950478 -0.000004827 -0.002839105 16 1 0.000156889 -0.000000002 -0.000019740 17 1 -0.000377523 0.000000197 -0.000282667 18 1 -0.000377517 -0.000000199 -0.000282659 19 1 -0.000091936 0.000000005 0.000253560 20 8 -0.002683881 0.000020715 -0.001341787 21 8 -0.002683851 -0.000020697 -0.001341718 22 1 0.000146140 0.000006848 -0.000184123 23 1 0.000146162 -0.000006864 -0.000184116 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950506 RMS 0.001304430 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 = 0.003943152 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.15641 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.177278 0.771698 -0.544032 2 6 0 1.315179 1.420000 0.499528 3 6 0 0.669920 0.731021 1.453707 4 6 0 0.669876 -0.730891 1.453764 5 6 0 1.315102 -1.419982 0.499643 6 6 0 2.177255 -0.771812 -0.543953 7 1 0 1.887548 1.142932 -1.547504 8 1 0 1.267885 2.506235 0.445668 9 1 0 0.086215 1.227110 2.225942 10 1 0 0.086137 -1.226885 2.226033 11 1 0 1.267741 -2.506218 0.445865 12 1 0 1.887553 -1.143138 -1.547398 13 6 0 -2.403039 0.000005 0.346656 14 6 0 -0.867388 -0.672780 -1.211212 15 6 0 -0.867389 0.672756 -1.211228 16 1 0 -2.167954 0.000018 1.418197 17 1 0 -0.358520 -1.450932 -1.735197 18 1 0 -0.358522 1.450896 -1.735231 19 1 0 -3.467245 0.000001 0.077678 20 8 0 -1.777497 -1.167106 -0.262706 21 8 0 -1.777498 1.167103 -0.262733 22 1 0 3.219052 1.129592 -0.390173 23 1 0 3.219013 -1.129722 -0.390017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500842 0.000000 3 C 2.502947 1.342203 0.000000 4 C 2.919114 2.439942 1.461913 0.000000 5 C 2.576057 2.839982 2.439942 1.342203 0.000000 6 C 1.543510 2.576056 2.919112 2.502946 1.500842 7 H 1.108474 2.143528 3.264898 3.741864 3.329719 8 H 2.194338 1.088597 2.127226 3.442798 3.926872 9 H 3.500386 2.127926 1.087733 2.184190 3.390777 10 H 4.005055 3.390777 2.184191 1.087732 2.127925 11 H 3.542865 3.926872 3.442798 2.127226 1.088597 12 H 2.181120 3.329744 3.741889 3.264913 2.143530 13 C 4.729497 3.983077 3.347092 3.347044 3.983006 14 C 3.435352 3.474185 3.381681 3.077118 2.872037 15 C 3.118484 2.872049 3.077108 3.381655 3.474176 16 H 4.829790 3.872017 2.930726 2.930660 3.871927 17 H 3.576204 4.004687 3.998464 3.427175 2.792217 18 H 2.882803 2.792200 3.427133 3.998436 4.004700 19 H 5.730854 5.006590 4.420857 4.420813 5.006521 20 O 4.413429 4.103507 3.541018 3.020958 3.195198 21 O 3.984435 3.195254 3.020957 3.540957 4.103461 22 H 1.112229 2.121470 3.171250 3.655106 3.304108 23 H 2.173552 3.304081 3.655073 3.171229 2.121467 6 7 8 9 10 6 C 0.000000 7 H 2.181121 0.000000 8 H 3.542865 2.493053 0.000000 9 H 4.005054 4.182198 2.490358 0.000000 10 H 3.500385 4.806319 4.301444 2.453995 0.000000 11 H 2.194339 4.204043 5.012453 4.301444 2.490358 12 H 1.108474 2.286070 4.204073 4.806349 4.182212 13 C 4.729480 4.827345 4.445973 3.351700 3.351614 14 C 3.118477 3.316561 4.172623 4.041407 3.609834 15 C 3.435388 2.814929 3.265938 3.609822 4.041363 16 H 4.829761 5.152546 4.362560 2.690629 2.690504 17 H 2.882781 3.436303 4.802139 4.802117 3.992401 18 H 3.576275 2.274845 2.918093 3.992339 4.802067 19 H 5.730838 5.711508 5.370110 4.329887 4.329804 20 O 3.984397 4.518798 4.823856 3.924164 3.109747 21 O 4.413450 3.883784 3.401391 3.109748 3.924063 22 H 2.173552 1.764226 2.529985 4.082675 4.713033 23 H 1.112229 2.877069 4.210160 4.712995 4.082655 11 12 13 14 15 11 H 0.000000 12 H 2.493040 0.000000 13 C 4.445855 4.827359 0.000000 14 C 3.265911 2.814953 2.288627 0.000000 15 C 4.172603 3.316653 2.288627 1.345536 0.000000 16 H 4.362413 5.152543 1.097026 3.009638 3.009638 17 H 2.918113 2.274830 3.258740 1.067252 2.245783 18 H 4.802152 3.436445 3.258740 2.245783 1.067252 19 H 5.369990 5.711524 1.097672 2.978780 2.978780 20 O 3.401289 3.883761 1.457660 1.404393 2.261212 21 O 4.823782 4.518869 1.457660 2.261212 1.404393 22 H 4.210189 2.877041 5.781591 4.541106 4.193069 23 H 2.530001 1.764227 5.781560 4.193069 4.541144 16 17 18 19 20 16 H 0.000000 17 H 3.914486 0.000000 18 H 3.914486 2.901828 0.000000 19 H 1.866856 3.880193 3.880192 0.000000 20 O 2.083284 2.064529 3.322011 2.081646 0.000000 21 O 2.083283 3.322010 2.064529 2.081647 2.334209 22 H 5.793615 4.611640 3.835552 6.797163 5.500597 23 H 5.793562 3.835548 4.611718 6.797136 4.998271 21 22 23 21 O 0.000000 22 H 4.998315 0.000000 23 H 5.500611 2.259314 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8194485 0.9549757 0.8998507 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.1714070382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000312 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.498364031614E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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 0.001592433 0.000006702 0.000771339 2 6 0.003241840 0.000097696 0.002055878 3 6 0.001274136 0.000021910 0.000561766 4 6 0.001274190 -0.000021907 0.000561788 5 6 0.003241936 -0.000097694 0.002055964 6 6 0.001592532 -0.000006720 0.000771362 7 1 -0.000065440 -0.000020854 0.000135254 8 1 0.000452311 -0.000004667 0.000302522 9 1 0.000083316 -0.000001294 0.000030433 10 1 0.000083325 0.000001292 0.000030436 11 1 0.000452327 0.000004667 0.000302536 12 1 -0.000065426 0.000020859 0.000135244 13 6 -0.000585970 0.000000016 0.000443194 14 6 -0.003534758 0.000003272 -0.002477939 15 6 -0.003534735 -0.000003283 -0.002477902 16 1 0.000153847 -0.000000002 -0.000026908 17 1 -0.000343147 0.000000666 -0.000252583 18 1 -0.000343141 -0.000000667 -0.000252576 19 1 -0.000080387 0.000000005 0.000244216 20 8 -0.002578644 0.000016938 -0.001316197 21 8 -0.002578618 -0.000016924 -0.001316139 22 1 0.000134028 0.000005848 -0.000140848 23 1 0.000134047 -0.000005859 -0.000140841 ------------------------------------------------------------------- Cartesian Forces: Max 0.003534758 RMS 0.001175780 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 = 0.003872482 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 5.41424 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.183544 0.771670 -0.540944 2 6 0 1.327551 1.420311 0.507254 3 6 0 0.675105 0.731047 1.456098 4 6 0 0.675061 -0.730917 1.456155 5 6 0 1.327474 -1.420294 0.507369 6 6 0 2.183522 -0.771784 -0.540865 7 1 0 1.884878 1.142259 -1.542198 8 1 0 1.288008 2.507135 0.458952 9 1 0 0.090438 1.227068 2.227661 10 1 0 0.090359 -1.226843 2.227752 11 1 0 1.287864 -2.507119 0.459149 12 1 0 1.884884 -1.142466 -1.542092 13 6 0 -2.405331 0.000005 0.348374 14 6 0 -0.881012 -0.672760 -1.220710 15 6 0 -0.881013 0.672735 -1.220726 16 1 0 -2.160424 0.000018 1.417771 17 1 0 -0.374174 -1.450877 -1.746659 18 1 0 -0.374176 1.450841 -1.746693 19 1 0 -3.471906 0.000002 0.089054 20 8 0 -1.785211 -1.167092 -0.266671 21 8 0 -1.785212 1.167088 -0.266697 22 1 0 3.226236 1.130104 -0.395951 23 1 0 3.226198 -1.130234 -0.395796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500726 0.000000 3 C 2.503042 1.342042 0.000000 4 C 2.919195 2.440070 1.461965 0.000000 5 C 2.576145 2.840605 2.440070 1.342042 0.000000 6 C 1.543454 2.576145 2.919193 2.503041 1.500726 7 H 1.108623 2.142003 3.259206 3.736652 3.328378 8 H 2.193995 1.088615 2.127073 3.443124 3.927925 9 H 3.500522 2.127814 1.087741 2.184196 3.390897 10 H 4.005142 3.390897 2.184196 1.087741 2.127814 11 H 3.543005 3.927925 3.443123 2.127073 1.088615 12 H 2.180691 3.328403 3.736678 3.259222 2.142005 13 C 4.737524 3.997114 3.354186 3.354138 3.997044 14 C 3.455426 3.499222 3.399629 3.096829 2.902150 15 C 3.140605 2.902161 3.096819 3.399602 3.499214 16 H 4.827222 3.874564 2.928497 2.928432 3.874474 17 H 3.596581 4.027371 4.014902 3.446340 2.824391 18 H 2.908099 2.824373 3.446297 4.014873 4.027385 19 H 5.742516 5.022645 4.427294 4.427250 5.022576 20 O 4.425499 4.121032 3.553030 3.035015 3.217461 21 O 3.997823 3.217517 3.035014 3.552969 4.120987 22 H 1.112072 2.122500 3.177673 3.660901 3.305422 23 H 2.173806 3.305396 3.660868 3.177653 2.122498 6 7 8 9 10 6 C 0.000000 7 H 2.180691 0.000000 8 H 3.543006 2.494743 0.000000 9 H 4.005140 4.176008 2.490196 0.000000 10 H 3.500521 4.800569 4.301814 2.453911 0.000000 11 H 2.193996 4.204732 5.014253 4.301815 2.490196 12 H 1.108623 2.284725 4.204762 4.800600 4.176022 13 C 4.737508 4.825444 4.465275 3.356526 3.356440 14 C 3.140599 3.323823 4.199719 4.055160 3.625253 15 C 3.455462 2.823819 3.300150 3.625241 4.055115 16 H 4.827194 5.141070 4.369971 2.688485 2.688360 17 H 2.908078 3.445211 4.826327 4.814818 4.007734 18 H 3.596652 2.289185 2.956938 4.007672 4.814769 19 H 5.742501 5.714969 5.392525 4.332393 4.332310 20 O 3.997786 4.519914 4.844703 3.933415 3.121455 21 O 4.425521 3.885496 3.430302 3.121455 3.933313 22 H 2.173806 1.764446 2.526619 4.089740 4.719401 23 H 1.112073 2.877082 4.209231 4.719363 4.089721 11 12 13 14 15 11 H 0.000000 12 H 2.494730 0.000000 13 C 4.465157 4.825458 0.000000 14 C 3.300125 2.823843 2.288708 0.000000 15 C 4.199699 3.323916 2.288708 1.345495 0.000000 16 H 4.369826 5.141067 1.097082 3.008506 3.008506 17 H 2.956959 2.289172 3.258807 1.067227 2.245712 18 H 4.826341 3.445353 3.258807 2.245712 1.067228 19 H 5.392405 5.714986 1.097647 2.980071 2.980071 20 O 3.430200 3.885473 1.457719 1.404326 2.261141 21 O 4.844630 4.519986 1.457719 2.261141 1.404325 22 H 4.209260 2.877054 5.791865 4.560706 4.214136 23 H 2.526635 1.764446 5.791835 4.214136 4.560745 16 17 18 19 20 16 H 0.000000 17 H 3.912723 0.000000 18 H 3.912723 2.901719 0.000000 19 H 1.866943 3.882118 3.882117 0.000000 20 O 2.083333 2.064443 3.321906 2.081727 0.000000 21 O 2.083332 3.321906 2.064443 2.081727 2.334180 22 H 5.795066 4.631289 3.858801 6.810101 5.514384 23 H 5.795014 3.858799 4.631368 6.810075 5.013208 21 22 23 21 O 0.000000 22 H 5.013251 0.000000 23 H 5.514398 2.260337 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8149064 0.9471045 0.8938706 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6525315236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000335 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.505554340098E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-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 0.001495185 0.000005685 0.000727251 2 6 0.002822853 0.000065864 0.001755037 3 6 0.001284979 0.000015725 0.000578228 4 6 0.001285029 -0.000015727 0.000578249 5 6 0.002822939 -0.000065863 0.001755113 6 6 0.001495279 -0.000005700 0.000727279 7 1 -0.000034998 -0.000017037 0.000119836 8 1 0.000379937 -0.000006777 0.000251161 9 1 0.000091578 -0.000001165 0.000037168 10 1 0.000091584 0.000001164 0.000037170 11 1 0.000379951 0.000006777 0.000251173 12 1 -0.000034985 0.000017039 0.000119829 13 6 -0.000539648 0.000000015 0.000396756 14 6 -0.003163125 0.000002304 -0.002165590 15 6 -0.003163107 -0.000002311 -0.002165559 16 1 0.000147483 -0.000000001 -0.000033758 17 1 -0.000310435 0.000001004 -0.000224490 18 1 -0.000310431 -0.000001005 -0.000224485 19 1 -0.000069024 0.000000005 0.000231988 20 8 -0.002459240 0.000014624 -0.001272133 21 8 -0.002459218 -0.000014612 -0.001272084 22 1 0.000123698 0.000004976 -0.000104074 23 1 0.000123716 -0.000004983 -0.000104065 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163125 RMS 0.001060985 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 = 0.003797860 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 5.67206 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.190098 0.771646 -0.537710 2 6 0 1.339550 1.420540 0.514603 3 6 0 0.680907 0.731065 1.458808 4 6 0 0.680863 -0.730935 1.458865 5 6 0 1.339473 -1.420522 0.514718 6 6 0 2.190076 -0.771759 -0.537631 7 1 0 1.883428 1.141648 -1.536907 8 1 0 1.306814 2.507811 0.471210 9 1 0 0.095531 1.227021 2.229883 10 1 0 0.095453 -1.226797 2.229974 11 1 0 1.306671 -2.507795 0.471407 12 1 0 1.883434 -1.141855 -1.536802 13 6 0 -2.407694 0.000005 0.350071 14 6 0 -0.894611 -0.672744 -1.229975 15 6 0 -0.894612 0.672719 -1.229990 16 1 0 -2.152414 0.000018 1.417109 17 1 0 -0.389930 -1.450818 -1.758018 18 1 0 -0.389932 1.450782 -1.758051 19 1 0 -3.476669 0.000002 0.100987 20 8 0 -1.793379 -1.167083 -0.270921 21 8 0 -1.793380 1.167080 -0.270947 22 1 0 3.233535 1.130577 -0.400613 23 1 0 3.233498 -1.130707 -0.400457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500619 0.000000 3 C 2.503076 1.341906 0.000000 4 C 2.919220 2.440152 1.461999 0.000000 5 C 2.576192 2.841062 2.440152 1.341906 0.000000 6 C 1.543405 2.576192 2.919219 2.503075 1.500619 7 H 1.108757 2.140625 3.254066 3.731940 3.327126 8 H 2.193714 1.088629 2.126955 3.443363 3.928710 9 H 3.500592 2.127726 1.087747 2.184187 3.390969 10 H 4.005170 3.390969 2.184188 1.087747 2.127726 11 H 3.543090 3.928709 3.443363 2.126955 1.088629 12 H 2.180300 3.327151 3.731967 3.254082 2.140626 13 C 4.745869 4.010838 3.362023 3.361976 4.010769 14 C 3.475761 3.523757 3.417965 3.116948 2.931596 15 C 3.162984 2.931607 3.116938 3.417939 3.523748 16 H 4.824327 3.876366 2.926410 2.926345 3.876276 17 H 3.617324 4.049765 4.031782 3.466001 2.856061 18 H 2.933771 2.856042 3.465959 4.031754 4.049779 19 H 5.754617 5.038350 4.434362 4.434318 5.038282 20 O 4.438235 4.138609 3.566093 3.050289 3.239787 21 O 4.011935 3.239842 3.050288 3.566032 4.138565 22 H 1.111931 2.123412 3.183233 3.665927 3.306570 23 H 2.174044 3.306544 3.665894 3.183212 2.123409 6 7 8 9 10 6 C 0.000000 7 H 2.180301 0.000000 8 H 3.543091 2.496280 0.000000 9 H 4.005168 4.170440 2.490092 0.000000 10 H 3.500592 4.795391 4.302086 2.453819 0.000000 11 H 2.193714 4.205283 5.015606 4.302086 2.490092 12 H 1.108757 2.283503 4.205313 4.795423 4.170454 13 C 4.745853 4.824703 4.483451 3.362350 3.362264 14 C 3.162979 3.332225 4.225663 4.069411 3.641215 15 C 3.475798 2.834007 3.332854 3.641203 4.069367 16 H 4.824299 5.130063 4.376072 2.686894 2.686770 17 H 2.933751 3.455130 4.849653 4.828027 4.023662 18 H 3.617396 2.304915 2.994305 4.023600 4.827978 19 H 5.754602 5.719850 5.413676 4.335711 4.335629 20 O 4.011898 4.522374 4.864854 3.943823 3.134602 21 O 4.438258 3.888729 3.458259 3.134602 3.943722 22 H 2.174043 1.764675 2.523708 4.095837 4.724908 23 H 1.111931 2.877117 4.208411 4.724871 4.095818 11 12 13 14 15 11 H 0.000000 12 H 2.496267 0.000000 13 C 4.483334 4.824718 0.000000 14 C 3.332830 2.834032 2.288789 0.000000 15 C 4.225644 3.332319 2.288789 1.345463 0.000000 16 H 4.375927 5.130061 1.097149 3.006947 3.006947 17 H 2.994327 2.304903 3.258879 1.067207 2.245645 18 H 4.849667 3.455272 3.258879 2.245646 1.067207 19 H 5.413557 5.719868 1.097612 2.981790 2.981790 20 O 3.458159 3.888707 1.457776 1.404258 2.261077 21 O 4.864782 4.522446 1.457776 2.261077 1.404258 22 H 4.208441 2.877089 5.802171 4.580545 4.235457 23 H 2.523723 1.764675 5.802141 4.235459 4.580585 16 17 18 19 20 16 H 0.000000 17 H 3.910588 0.000000 18 H 3.910588 2.901599 0.000000 19 H 1.867038 3.884421 3.884421 0.000000 20 O 2.083381 2.064371 3.321812 2.081795 0.000000 21 O 2.083380 3.321812 2.064371 2.081795 2.334163 22 H 5.795751 4.651413 3.882613 6.823243 5.528646 23 H 5.795699 3.882612 4.651493 6.823217 5.028677 21 22 23 21 O 0.000000 22 H 5.028719 0.000000 23 H 5.528661 2.261284 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8105076 0.9391502 0.8877745 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1291840988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000357 0.000000 0.000228 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.512001545616E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.94D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.76D-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 0.001398270 0.000004552 0.000681934 2 6 0.002454524 0.000043825 0.001493898 3 6 0.001278176 0.000010703 0.000588319 4 6 0.001278217 -0.000010707 0.000588337 5 6 0.002454605 -0.000043828 0.001493965 6 6 0.001398359 -0.000004564 0.000681967 7 1 -0.000010509 -0.000013702 0.000105189 8 1 0.000317381 -0.000006996 0.000206727 9 1 0.000096955 -0.000001079 0.000042380 10 1 0.000096960 0.000001077 0.000042382 11 1 0.000317395 0.000006996 0.000206738 12 1 -0.000010496 0.000013701 0.000105184 13 6 -0.000501166 0.000000014 0.000347892 14 6 -0.002831469 0.000001708 -0.001895788 15 6 -0.002831454 -0.000001711 -0.001895763 16 1 0.000138250 -0.000000001 -0.000039963 17 1 -0.000279809 0.000001234 -0.000198751 18 1 -0.000279806 -0.000001235 -0.000198746 19 1 -0.000058232 0.000000004 0.000217224 20 8 -0.002327722 0.000013490 -0.001212927 21 8 -0.002327703 -0.000013480 -0.001212885 22 1 0.000114628 0.000004224 -0.000073662 23 1 0.000114645 -0.000004228 -0.000073653 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831469 RMS 0.000958319 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 = 0.003778998 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.92989 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.196912 0.771624 -0.534347 2 6 0 1.351162 1.420703 0.521570 3 6 0 0.687303 0.731075 1.461840 4 6 0 0.687260 -0.730945 1.461897 5 6 0 1.351085 -1.420686 0.521685 6 6 0 2.196891 -0.771737 -0.534268 7 1 0 1.883163 1.141098 -1.531671 8 1 0 1.324287 2.508309 0.482421 9 1 0 0.101462 1.226970 2.232607 10 1 0 0.101384 -1.226746 2.232699 11 1 0 1.324144 -2.508292 0.482620 12 1 0 1.883170 -1.141305 -1.531566 13 6 0 -2.410147 0.000005 0.351707 14 6 0 -0.908170 -0.672731 -1.239016 15 6 0 -0.908170 0.672707 -1.239032 16 1 0 -2.144082 0.000018 1.416184 17 1 0 -0.405719 -1.450754 -1.769222 18 1 0 -0.405721 1.450718 -1.769255 19 1 0 -3.481510 0.000002 0.113305 20 8 0 -1.801950 -1.167078 -0.275412 21 8 0 -1.801950 1.167075 -0.275439 22 1 0 3.240948 1.131008 -0.404187 23 1 0 3.240912 -1.131138 -0.404030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500519 0.000000 3 C 2.503063 1.341791 0.000000 4 C 2.919204 2.440199 1.462020 0.000000 5 C 2.576208 2.841389 2.440199 1.341791 0.000000 6 C 1.543361 2.576208 2.919203 2.503062 1.500519 7 H 1.108876 2.139393 3.249509 3.727758 3.325976 8 H 2.193483 1.088642 2.126868 3.443536 3.929282 9 H 3.500612 2.127659 1.087752 2.184167 3.391002 10 H 4.005154 3.391002 2.184167 1.087752 2.127658 11 H 3.543133 3.929282 3.443536 2.126868 1.088642 12 H 2.179948 3.326001 3.727785 3.249526 2.139395 13 C 4.754522 4.024261 3.370616 3.370569 4.024192 14 C 3.496320 3.547775 3.436688 3.137469 2.960361 15 C 3.185578 2.960371 3.137459 3.436662 3.547767 16 H 4.821222 3.877552 2.924597 2.924533 3.877463 17 H 3.638347 4.071808 4.049054 3.486095 2.887131 18 H 2.959707 2.887112 3.486052 4.049025 4.071822 19 H 5.767090 5.053691 4.442073 4.442029 5.053623 20 O 4.451574 4.156189 3.580141 3.066695 3.262102 21 O 4.026701 3.262157 3.066694 3.580081 4.156146 22 H 1.111805 2.124204 3.187963 3.670213 3.307561 23 H 2.174263 3.307534 3.670180 3.187942 2.124201 6 7 8 9 10 6 C 0.000000 7 H 2.179949 0.000000 8 H 3.543134 2.497634 0.000000 9 H 4.005153 4.165528 2.490036 0.000000 10 H 3.500612 4.790814 4.302278 2.453716 0.000000 11 H 2.193483 4.205701 5.016601 4.302278 2.490036 12 H 1.108876 2.282402 4.205731 4.790847 4.165543 13 C 4.754507 4.825113 4.500518 3.369185 3.369100 14 C 3.185573 3.341730 4.250438 4.084164 3.657723 15 C 3.496358 2.845448 3.364030 3.657710 4.084120 16 H 4.821194 5.119631 4.380984 2.685969 2.685845 17 H 2.959688 3.465993 4.872063 4.841702 4.040136 18 H 3.638419 2.321918 3.030094 4.040074 4.841653 19 H 5.767076 5.726060 5.433556 4.339883 4.339801 20 O 4.026665 4.526138 4.884275 3.955327 3.149105 21 O 4.451597 3.893438 3.485200 3.149105 3.955226 22 H 2.174262 1.764909 2.521235 4.101008 4.729591 23 H 1.111805 2.877171 4.207709 4.729553 4.100989 11 12 13 14 15 11 H 0.000000 12 H 2.497621 0.000000 13 C 4.500403 4.825130 0.000000 14 C 3.364007 2.845474 2.288867 0.000000 15 C 4.250420 3.341825 2.288867 1.345438 0.000000 16 H 4.380840 5.119630 1.097224 3.005023 3.005022 17 H 3.030116 2.321907 3.258953 1.067190 2.245583 18 H 4.872077 3.466136 3.258953 2.245584 1.067190 19 H 5.433438 5.726078 1.097568 2.983860 2.983860 20 O 3.485101 3.893417 1.457830 1.404192 2.261020 21 O 4.884204 4.526211 1.457830 2.261020 1.404192 22 H 4.207739 2.877143 5.812523 4.600608 4.257017 23 H 2.521250 1.764909 5.812494 4.257020 4.600649 16 17 18 19 20 16 H 0.000000 17 H 3.908127 0.000000 18 H 3.908127 2.901472 0.000000 19 H 1.867139 3.887041 3.887041 0.000000 20 O 2.083427 2.064316 3.321729 2.081850 0.000000 21 O 2.083426 3.321728 2.064315 2.081850 2.334153 22 H 5.795813 4.671938 3.906894 6.836550 5.543339 23 H 5.795762 3.906894 4.672018 6.836525 5.044630 21 22 23 21 O 0.000000 22 H 5.044671 0.000000 23 H 5.543354 2.262145 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8062421 0.9311369 0.8815809 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6022873835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000377 0.000000 0.000244 Rot= 1.000000 0.000000 -0.000090 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.517790512698E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.67D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.53D-08 Max=7.84D-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 0.001301789 0.000003427 0.000635413 2 6 0.002133938 0.000028886 0.001270144 3 6 0.001254878 0.000006747 0.000590710 4 6 0.001254913 -0.000006755 0.000590725 5 6 0.002134013 -0.000028888 0.001270203 6 6 0.001301873 -0.000003437 0.000635448 7 1 0.000008400 -0.000010872 0.000091675 8 1 0.000264262 -0.000006151 0.000169073 9 1 0.000099709 -0.000001010 0.000046034 10 1 0.000099714 0.000001009 0.000046036 11 1 0.000264274 0.000006151 0.000169083 12 1 0.000008414 0.000010870 0.000091672 13 6 -0.000469800 0.000000013 0.000297611 14 6 -0.002535680 0.000001339 -0.001662709 15 6 -0.002535668 -0.000001339 -0.001662688 16 1 0.000126721 -0.000000001 -0.000045199 17 1 -0.000251518 0.000001378 -0.000175519 18 1 -0.000251516 -0.000001378 -0.000175516 19 1 -0.000048374 0.000000004 0.000200397 20 8 -0.002186554 0.000013191 -0.001142040 21 8 -0.002186540 -0.000013181 -0.001142004 22 1 0.000106368 0.000003565 -0.000049280 23 1 0.000106383 -0.000003567 -0.000049269 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535680 RMS 0.000866139 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 = 0.003866391 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 6.18772 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.203957 0.771604 -0.530876 2 6 0 1.362390 1.420818 0.528166 3 6 0 0.694255 0.731080 1.465184 4 6 0 0.694212 -0.730950 1.465241 5 6 0 1.362314 -1.420800 0.528282 6 6 0 2.203936 -0.771718 -0.530796 7 1 0 1.884009 1.140606 -1.526522 8 1 0 1.340467 2.508669 0.492614 9 1 0 0.108178 1.226913 2.235817 10 1 0 0.108101 -1.226689 2.235908 11 1 0 1.340325 -2.508653 0.492813 12 1 0 1.884017 -1.140813 -1.526417 13 6 0 -2.412716 0.000005 0.353241 14 6 0 -0.921679 -0.672722 -1.247845 15 6 0 -0.921679 0.672697 -1.247861 16 1 0 -2.135606 0.000018 1.414980 17 1 0 -0.421489 -1.450688 -1.780240 18 1 0 -0.421490 1.450652 -1.780273 19 1 0 -3.486411 0.000002 0.125819 20 8 0 -1.810866 -1.167075 -0.280096 21 8 0 -1.810866 1.167071 -0.280122 22 1 0 3.248470 1.131395 -0.406743 23 1 0 3.248434 -1.131525 -0.406585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500427 0.000000 3 C 2.503018 1.341695 0.000000 4 C 2.919158 2.440221 1.462030 0.000000 5 C 2.576202 2.841618 2.440220 1.341695 0.000000 6 C 1.543322 2.576201 2.919157 2.503017 1.500427 7 H 1.108981 2.138305 3.245540 3.724109 3.324934 8 H 2.193295 1.088653 2.126806 3.443658 3.929692 9 H 3.500597 2.127608 1.087755 2.184136 3.391005 10 H 4.005107 3.391005 2.184137 1.087755 2.127608 11 H 3.543147 3.929692 3.443658 2.126806 1.088653 12 H 2.179634 3.324960 3.724137 3.245557 2.138306 13 C 4.763475 4.037417 3.379964 3.379918 4.037348 14 C 3.517061 3.571288 3.455782 3.158375 2.988457 15 C 3.208341 2.988466 3.158364 3.455757 3.571280 16 H 4.818040 3.878284 2.923198 2.923134 3.878196 17 H 3.659571 4.093471 4.066666 3.506560 2.917554 18 H 2.985812 2.917535 3.506517 4.066638 4.093485 19 H 5.779870 5.068675 4.450432 4.450388 5.068608 20 O 4.465441 4.173731 3.595084 3.084124 3.284345 21 O 4.042039 3.284398 3.084123 3.595024 4.173688 22 H 1.111695 2.124881 3.191924 3.673811 3.308407 23 H 2.174462 3.308380 3.673779 3.191903 2.124878 6 7 8 9 10 6 C 0.000000 7 H 2.179634 0.000000 8 H 3.543147 2.498789 0.000000 9 H 4.005106 4.161276 2.490018 0.000000 10 H 3.500597 4.786838 4.302406 2.453602 0.000000 11 H 2.193295 4.205996 5.017322 4.302407 2.490018 12 H 1.108981 2.281419 4.206026 4.786871 4.161291 13 C 4.763460 4.826627 4.516547 3.377026 3.376941 14 C 3.208337 3.352269 4.274079 4.099405 3.674760 15 C 3.517099 2.858055 3.393722 3.674748 4.099361 16 H 4.818012 5.109861 4.384880 2.685817 2.685694 17 H 2.985794 3.477714 4.893553 4.855801 4.057103 18 H 3.659642 2.340053 3.064296 4.057041 4.855752 19 H 5.779856 5.733465 5.452219 4.344936 4.344854 20 O 4.042003 4.531122 4.902966 3.967836 3.164848 21 O 4.465465 3.899528 3.511112 3.164848 3.967736 22 H 2.174461 1.765147 2.519167 4.105323 4.733507 23 H 1.111696 2.877237 4.207127 4.733469 4.105304 11 12 13 14 15 11 H 0.000000 12 H 2.498775 0.000000 13 C 4.516433 4.826645 0.000000 14 C 3.393700 2.858084 2.288937 0.000000 15 C 4.274061 3.352364 2.288937 1.345419 0.000000 16 H 4.384737 5.109861 1.097306 3.002805 3.002805 17 H 3.064319 2.340044 3.259024 1.067176 2.245525 18 H 4.893568 3.477858 3.259024 2.245525 1.067176 19 H 5.452102 5.733484 1.097516 2.986195 2.986195 20 O 3.511015 3.899508 1.457881 1.404128 2.260969 21 O 4.902896 4.531197 1.457881 2.260969 1.404128 22 H 4.207157 2.877209 5.822942 4.620869 4.278788 23 H 2.519182 1.765147 5.822914 4.278792 4.620910 16 17 18 19 20 16 H 0.000000 17 H 3.905404 0.000000 18 H 3.905403 2.901340 0.000000 19 H 1.867247 3.889898 3.889898 0.000000 20 O 2.083469 2.064276 3.321654 2.081895 0.000000 21 O 2.083469 3.321654 2.064276 2.081895 2.334146 22 H 5.795426 4.692786 3.931554 6.849985 5.558406 23 H 5.795376 3.931556 4.692867 6.849960 5.061006 21 22 23 21 O 0.000000 22 H 5.061046 0.000000 23 H 5.558423 2.262920 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8021015 0.9230884 0.8753088 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0728309383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000395 0.000000 0.000256 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.522994792299E-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=3.91D-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 0.001206038 0.000002434 0.000588035 2 6 0.001857380 0.000018960 0.001080764 3 6 0.001216903 0.000003781 0.000584779 4 6 0.001216931 -0.000003790 0.000584792 5 6 0.001857449 -0.000018965 0.001080816 6 6 0.001206122 -0.000002442 0.000588077 7 1 0.000022251 -0.000008520 0.000079532 8 1 0.000219904 -0.000004870 0.000137812 9 1 0.000100148 -0.000000947 0.000048171 10 1 0.000100150 0.000000946 0.000048171 11 1 0.000219915 0.000004871 0.000137819 12 1 0.000022266 0.000008517 0.000079530 13 6 -0.000444527 0.000000011 0.000247171 14 6 -0.002271765 0.000001100 -0.001461094 15 6 -0.002271755 -0.000001098 -0.001461076 16 1 0.000113535 0.000000000 -0.000049199 17 1 -0.000225667 0.000001454 -0.000154781 18 1 -0.000225665 -0.000001454 -0.000154778 19 1 -0.000039743 0.000000003 0.000182082 20 8 -0.002038525 0.000013357 -0.001062916 21 8 -0.002038513 -0.000013347 -0.001062887 22 1 0.000098578 0.000003002 -0.000030416 23 1 0.000098592 -0.000003002 -0.000030405 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271765 RMS 0.000782961 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 = 0.004070815 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 6.44556 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.211196 0.771587 -0.527321 2 6 0 1.373259 1.420896 0.534418 3 6 0 0.701714 0.731081 1.468822 4 6 0 0.701671 -0.730952 1.468880 5 6 0 1.373183 -1.420878 0.534534 6 6 0 2.211175 -0.771701 -0.527242 7 1 0 1.885855 1.140170 -1.521477 8 1 0 1.355449 2.508927 0.501859 9 1 0 0.115609 1.226851 2.239478 10 1 0 0.115532 -1.226627 2.239569 11 1 0 1.355308 -2.508911 0.502058 12 1 0 1.885864 -1.140377 -1.521372 13 6 0 -2.415430 0.000005 0.354632 14 6 0 -0.935132 -0.672715 -1.256477 15 6 0 -0.935133 0.672690 -1.256492 16 1 0 -2.127171 0.000018 1.413487 17 1 0 -0.437204 -1.450619 -1.791057 18 1 0 -0.437205 1.450583 -1.791090 19 1 0 -3.491361 0.000003 0.138333 20 8 0 -1.820064 -1.167070 -0.284923 21 8 0 -1.820065 1.167067 -0.284949 22 1 0 3.256089 1.131740 -0.408387 23 1 0 3.256054 -1.131870 -0.408229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500344 0.000000 3 C 2.502951 1.341614 0.000000 4 C 2.919093 2.440225 1.462033 0.000000 5 C 2.576181 2.841774 2.440225 1.341614 0.000000 6 C 1.543288 2.576181 2.919092 2.502951 1.500343 7 H 1.109074 2.137351 3.242135 3.720971 3.324001 8 H 2.193141 1.088664 2.126764 3.443744 3.929982 9 H 3.500561 2.127572 1.087758 2.184098 3.390988 10 H 4.005041 3.390988 2.184098 1.087757 2.127572 11 H 3.543139 3.929982 3.443744 2.126764 1.088664 12 H 2.179354 3.324027 3.720999 3.242152 2.137353 13 C 4.772719 4.050360 3.390056 3.390010 4.050292 14 C 3.537945 3.594326 3.475222 3.179636 3.015922 15 C 3.231231 3.015931 3.179625 3.475196 3.594319 16 H 4.814923 3.878745 2.922346 2.922282 3.878657 17 H 3.680930 4.114755 4.084577 3.527343 2.947331 18 H 3.012005 2.947312 3.527300 4.084548 4.114769 19 H 5.792892 5.083341 4.459435 4.459392 5.083274 20 O 4.479755 4.191205 3.610813 3.102446 3.306472 21 O 4.057858 3.306525 3.102445 3.610754 4.191163 22 H 1.111601 2.125451 3.195195 3.676792 3.309123 23 H 2.174641 3.309096 3.676760 3.195175 2.125448 6 7 8 9 10 6 C 0.000000 7 H 2.179355 0.000000 8 H 3.543139 2.499743 0.000000 9 H 4.005040 4.157652 2.490028 0.000000 10 H 3.500560 4.783434 4.302488 2.453479 0.000000 11 H 2.193141 4.206182 5.017839 4.302488 2.490028 12 H 1.109074 2.280547 4.206213 4.783468 4.157667 13 C 4.772704 4.829163 4.531654 3.385846 3.385762 14 C 3.231227 3.363740 4.296667 4.115107 3.692296 15 C 3.537983 2.871711 3.422035 3.692283 4.115063 16 H 4.814896 5.100818 4.387976 2.686530 2.686408 17 H 3.011988 3.490195 4.914171 4.870284 4.074511 18 H 3.681002 2.359165 3.096984 4.074449 4.870234 19 H 5.792878 5.741900 5.469774 4.350886 4.350804 20 O 4.057823 4.537209 4.920962 3.981242 3.181688 21 O 4.479779 3.906862 3.536035 3.181688 3.981142 22 H 2.174640 1.765384 2.517464 4.108874 4.736736 23 H 1.111602 2.877314 4.206658 4.736698 4.108855 11 12 13 14 15 11 H 0.000000 12 H 2.499730 0.000000 13 C 4.531540 4.829182 0.000000 14 C 3.422014 2.871741 2.288996 0.000000 15 C 4.296650 3.363837 2.288996 1.345405 0.000000 16 H 4.387834 5.100819 1.097391 3.000372 3.000371 17 H 3.097008 2.359158 3.259090 1.067166 2.245470 18 H 4.914186 3.490340 3.259090 2.245470 1.067166 19 H 5.469657 5.741920 1.097458 2.988704 2.988704 20 O 3.535939 3.906844 1.457929 1.404069 2.260922 21 O 4.920893 4.537285 1.457928 2.260922 1.404069 22 H 4.206688 2.877285 5.833450 4.641298 4.300738 23 H 2.517479 1.765384 5.833423 4.300743 4.641340 16 17 18 19 20 16 H 0.000000 17 H 3.902491 0.000000 18 H 3.902491 2.901202 0.000000 19 H 1.867360 3.892907 3.892907 0.000000 20 O 2.083507 2.064254 3.321588 2.081931 0.000000 21 O 2.083507 3.321588 2.064254 2.081932 2.334137 22 H 5.794783 4.713891 3.956507 6.863514 5.573787 23 H 5.794733 3.956510 4.713972 6.863489 5.077738 21 22 23 21 O 0.000000 22 H 5.077777 0.000000 23 H 5.573804 2.263611 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7980786 0.9150266 0.8689762 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5417624093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000409 0.000000 0.000263 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.527677242411E-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=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.58D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.12D-08 Max=7.38D-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 0.001111540 0.000001636 0.000540357 2 6 0.001620451 0.000012487 0.000922158 3 6 0.001166526 0.000001684 0.000570680 4 6 0.001166547 -0.000001693 0.000570689 5 6 0.001620513 -0.000012493 0.000922202 6 6 0.001111622 -0.000001644 0.000540402 7 1 0.000031685 -0.000006617 0.000068865 8 1 0.000183418 -0.000003571 0.000112348 9 1 0.000098605 -0.000000887 0.000048905 10 1 0.000098606 0.000000886 0.000048905 11 1 0.000183427 0.000003571 0.000112354 12 1 0.000031700 0.000006612 0.000068864 13 6 -0.000424139 0.000000009 0.000197937 14 6 -0.002035990 0.000000926 -0.001286260 15 6 -0.002035985 -0.000000923 -0.001286247 16 1 0.000099363 -0.000000001 -0.000051797 17 1 -0.000202236 0.000001474 -0.000136412 18 1 -0.000202235 -0.000001474 -0.000136409 19 1 -0.000032510 0.000000003 0.000162901 20 8 -0.001886517 0.000013671 -0.000978826 21 8 -0.001886510 -0.000013660 -0.000978801 22 1 0.000091052 0.000002510 -0.000016414 23 1 0.000091065 -0.000002507 -0.000016401 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035990 RMS 0.000707505 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 = 0.004360707 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.70341 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.218593 0.771572 -0.523707 2 6 0 1.383807 1.420948 0.540363 3 6 0 0.709624 0.731080 1.472728 4 6 0 0.709581 -0.730950 1.472785 5 6 0 1.383731 -1.420931 0.540480 6 6 0 2.218573 -0.771686 -0.523627 7 1 0 1.888566 1.139784 -1.516547 8 1 0 1.369369 2.509111 0.510257 9 1 0 0.123676 1.226785 2.243546 10 1 0 0.123598 -1.226561 2.243638 11 1 0 1.369228 -2.509095 0.510457 12 1 0 1.888577 -1.139992 -1.516442 13 6 0 -2.418318 0.000005 0.355842 14 6 0 -0.948529 -0.672710 -1.264927 15 6 0 -0.948530 0.672685 -1.264942 16 1 0 -2.118960 0.000018 1.411703 17 1 0 -0.452847 -1.450549 -1.801671 18 1 0 -0.452848 1.450513 -1.801704 19 1 0 -3.496361 0.000003 0.150656 20 8 0 -1.829485 -1.167064 -0.289844 21 8 0 -1.829485 1.167061 -0.289870 22 1 0 3.263790 1.132046 -0.409249 23 1 0 3.263756 -1.132176 -0.409090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500267 0.000000 3 C 2.502874 1.341546 0.000000 4 C 2.919019 2.440217 1.462031 0.000000 5 C 2.576151 2.841879 2.440217 1.341546 0.000000 6 C 1.543258 2.576151 2.919018 2.502874 1.500267 7 H 1.109157 2.136519 3.239245 3.718301 3.323172 8 H 2.193013 1.088675 2.126736 3.443803 3.930184 9 H 3.500512 2.127549 1.087759 2.184053 3.390955 10 H 4.004964 3.390955 2.184053 1.087759 2.127549 11 H 3.543119 3.930184 3.443803 2.126737 1.088675 12 H 2.179107 3.323199 3.718330 3.239263 2.136521 13 C 4.782244 4.063161 3.400871 3.400825 4.063093 14 C 3.558935 3.616941 3.494976 3.201217 3.042822 15 C 3.254208 3.042830 3.201207 3.494950 3.616935 16 H 4.812013 3.879130 2.922168 2.922104 3.879043 17 H 3.702378 4.135688 4.102747 3.548398 2.976503 18 H 3.038229 2.976483 3.548356 4.102719 4.135703 19 H 5.806098 5.097744 4.469078 4.469034 5.097677 20 O 4.494434 4.208597 3.627215 3.121524 3.328460 21 O 4.074067 3.328512 3.121523 3.627156 4.208556 22 H 1.111521 2.125927 3.197870 3.679238 3.309727 23 H 2.174801 3.309700 3.679205 3.197850 2.125924 6 7 8 9 10 6 C 0.000000 7 H 2.179108 0.000000 8 H 3.543119 2.500512 0.000000 9 H 4.004963 4.154601 2.490061 0.000000 10 H 3.500512 4.780553 4.302534 2.453346 0.000000 11 H 2.193013 4.206278 5.018206 4.302534 2.490061 12 H 1.109157 2.279775 4.206309 4.780588 4.154617 13 C 4.782230 4.832616 4.545990 3.395607 3.395523 14 C 3.254206 3.376026 4.318323 4.131234 3.710288 15 C 3.558974 2.886277 3.449122 3.710276 4.131190 16 H 4.811987 5.092542 4.390512 2.688185 2.688062 17 H 3.038213 3.503332 4.934004 4.885108 4.092308 18 H 3.702450 2.379094 3.128301 4.092247 4.885059 19 H 5.806085 5.751183 5.486370 4.357734 4.357652 20 O 4.074033 4.544254 4.938329 3.995424 3.199469 21 O 4.494458 3.915276 3.560052 3.199469 3.995325 22 H 2.174801 1.765618 2.516075 4.111766 4.739371 23 H 1.111521 2.877396 4.206290 4.739333 4.111747 11 12 13 14 15 11 H 0.000000 12 H 2.500497 0.000000 13 C 4.545877 4.832637 0.000000 14 C 3.449101 2.886309 2.289043 0.000000 15 C 4.318306 3.376125 2.289043 1.345395 0.000000 16 H 4.390370 5.092544 1.097477 2.997803 2.997802 17 H 3.128325 2.379089 3.259148 1.067159 2.245418 18 H 4.934019 3.503478 3.259148 2.245418 1.067159 19 H 5.486254 5.751205 1.097396 2.991298 2.991298 20 O 3.559957 3.915259 1.457973 1.404014 2.260880 21 O 4.938260 4.544332 1.457973 2.260879 1.404014 22 H 4.206321 2.877367 5.844076 4.661862 4.322830 23 H 2.516090 1.765618 5.844049 4.322836 4.661905 16 17 18 19 20 16 H 0.000000 17 H 3.899468 0.000000 18 H 3.899468 2.901062 0.000000 19 H 1.867477 3.895980 3.895980 0.000000 20 O 2.083540 2.064247 3.321529 2.081961 0.000000 21 O 2.083539 3.321529 2.064247 2.081961 2.334125 22 H 5.794079 4.735190 3.981677 6.877111 5.589419 23 H 5.794030 3.981681 4.735272 6.877087 5.094756 21 22 23 21 O 0.000000 22 H 5.094794 0.000000 23 H 5.589437 2.264222 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7941676 0.9069699 0.8625989 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0099108808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000419 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.531891241459E-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=3.92D-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 0.001018984 0.000001060 0.000493049 2 6 0.001418323 0.000008314 0.000790317 3 6 0.001106280 0.000000322 0.000549223 4 6 0.001106297 -0.000000332 0.000549231 5 6 0.001418374 -0.000008320 0.000790353 6 6 0.001019067 -0.000001066 0.000493097 7 1 0.000037415 -0.000005116 0.000059655 8 1 0.000153770 -0.000002473 0.000091953 9 1 0.000095440 -0.000000829 0.000048417 10 1 0.000095441 0.000000828 0.000048417 11 1 0.000153778 0.000002473 0.000091958 12 1 0.000037432 0.000005109 0.000059654 13 6 -0.000407314 0.000000010 0.000151201 14 6 -0.001824893 0.000000794 -0.001134149 15 6 -0.001824887 -0.000000788 -0.001134136 16 1 0.000084859 -0.000000001 -0.000052948 17 1 -0.000181122 0.000001461 -0.000120221 18 1 -0.000181122 -0.000001461 -0.000120218 19 1 -0.000026728 0.000000003 0.000143498 20 8 -0.001733398 0.000013879 -0.000892673 21 8 -0.001733397 -0.000013870 -0.000892653 22 1 0.000083693 0.000002080 -0.000006521 23 1 0.000083706 -0.000002077 -0.000006506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824893 RMS 0.000638717 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 = 0.004683061 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.96126 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.226113 0.771559 -0.520055 2 6 0 1.394084 1.420982 0.546046 3 6 0 0.717927 0.731077 1.476869 4 6 0 0.717884 -0.730947 1.476927 5 6 0 1.394009 -1.420965 0.546163 6 6 0 2.226094 -0.771673 -0.519975 7 1 0 1.891994 1.139443 -1.511730 8 1 0 1.382387 2.509242 0.517933 9 1 0 0.132294 1.226715 2.247972 10 1 0 0.132216 -1.226491 2.248063 11 1 0 1.382247 -2.509226 0.518133 12 1 0 1.892007 -1.139651 -1.511625 13 6 0 -2.421409 0.000005 0.356840 14 6 0 -0.961875 -0.672706 -1.273216 15 6 0 -0.961875 0.672682 -1.273231 16 1 0 -2.111143 0.000018 1.409637 17 1 0 -0.468416 -1.450478 -1.812094 18 1 0 -0.468417 1.450442 -1.812126 19 1 0 -3.501416 0.000003 0.162615 20 8 0 -1.839070 -1.167055 -0.294817 21 8 0 -1.839070 1.167052 -0.294843 22 1 0 3.271557 1.132317 -0.409471 23 1 0 3.271524 -1.132446 -0.409309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500198 0.000000 3 C 2.502793 1.341488 0.000000 4 C 2.918941 2.440202 1.462024 0.000000 5 C 2.576117 2.841946 2.440202 1.341488 0.000000 6 C 1.543232 2.576116 2.918940 2.502793 1.500198 7 H 1.109230 2.135795 3.236807 3.716041 3.322438 8 H 2.192906 1.088686 2.126720 3.443844 3.930325 9 H 3.500460 2.127535 1.087760 2.184002 3.390912 10 H 4.004883 3.390912 2.184003 1.087760 2.127535 11 H 3.543091 3.930325 3.443844 2.126720 1.088686 12 H 2.178890 3.322465 3.716071 3.236826 2.135797 13 C 4.792046 4.075900 3.412384 3.412338 4.075833 14 C 3.580003 3.639201 3.515012 3.223084 3.069237 15 C 3.277243 3.069245 3.223073 3.514987 3.639195 16 H 4.809447 3.879632 2.922774 2.922710 3.879545 17 H 3.723882 4.156321 4.121149 3.569690 3.005141 18 H 3.064444 3.005121 3.569648 4.121121 4.156336 19 H 5.819444 5.111959 4.479351 4.479308 5.111892 20 O 4.509398 4.225904 3.644175 3.141223 3.350301 21 O 4.090581 3.350352 3.141222 3.644116 4.225863 22 H 1.111453 2.126321 3.200046 3.681235 3.310236 23 H 2.174944 3.310208 3.681202 3.200025 2.126319 6 7 8 9 10 6 C 0.000000 7 H 2.178890 0.000000 8 H 3.543091 2.501116 0.000000 9 H 4.004882 4.152050 2.490109 0.000000 10 H 3.500459 4.778127 4.302555 2.453205 0.000000 11 H 2.192906 4.206301 5.018468 4.302555 2.490109 12 H 1.109230 2.279094 4.206333 4.778163 4.152066 13 C 4.792033 4.836871 4.559725 3.406258 3.406174 14 C 3.277241 3.389003 4.339190 4.147742 3.728688 15 C 3.580042 2.901606 3.475167 3.728676 4.147699 16 H 4.809421 5.085055 4.392732 2.690836 2.690714 17 H 3.064429 3.517022 4.953168 4.900239 4.110450 18 H 3.723954 2.399687 3.158434 4.110389 4.900190 19 H 5.819431 5.761131 5.502187 4.365476 4.365394 20 O 4.090547 4.552104 4.955150 4.010259 3.218033 21 O 4.509423 3.924591 3.583276 3.218034 4.010160 22 H 2.174944 1.765848 2.514948 4.114108 4.741510 23 H 1.111453 2.877483 4.206009 4.741471 4.114088 11 12 13 14 15 11 H 0.000000 12 H 2.501101 0.000000 13 C 4.559612 4.836893 0.000000 14 C 3.475147 2.901640 2.289076 0.000000 15 C 4.339174 3.389104 2.289076 1.345388 0.000000 16 H 4.392591 5.085059 1.097564 2.995175 2.995175 17 H 3.158458 2.399685 3.259196 1.067155 2.245369 18 H 4.953185 3.517170 3.259196 2.245369 1.067155 19 H 5.502072 5.761155 1.097332 2.993897 2.993897 20 O 3.583182 3.924577 1.458015 1.403965 2.260840 21 O 4.955082 4.552183 1.458015 2.260840 1.403965 22 H 4.206040 2.877454 5.854846 4.682532 4.345031 23 H 2.514963 1.765848 5.854820 4.345038 4.682576 16 17 18 19 20 16 H 0.000000 17 H 3.896414 0.000000 18 H 3.896413 2.900920 0.000000 19 H 1.867598 3.899034 3.899034 0.000000 20 O 2.083566 2.064255 3.321477 2.081986 0.000000 21 O 2.083565 3.321476 2.064255 2.081986 2.334107 22 H 5.793506 4.756635 4.007000 6.890760 5.605244 23 H 5.793457 4.007006 4.756717 6.890737 5.111993 21 22 23 21 O 0.000000 22 H 5.112030 0.000000 23 H 5.605262 2.264763 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7903631 0.8989332 0.8561902 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4779498380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000426 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.535682242041E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.63D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.55D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.77D-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 0.000929153 0.000000680 0.000446814 2 6 0.001245999 0.000005637 0.000681100 3 6 0.001038776 -0.000000485 0.000521698 4 6 0.001038785 0.000000475 0.000521700 5 6 0.001246044 -0.000005644 0.000681133 6 6 0.000929238 -0.000000685 0.000446866 7 1 0.000040183 -0.000003958 0.000051791 8 1 0.000129874 -0.000001648 0.000075824 9 1 0.000091016 -0.000000770 0.000046928 10 1 0.000091015 0.000000769 0.000046927 11 1 0.000129880 0.000001647 0.000075828 12 1 0.000040201 0.000003950 0.000051790 13 6 -0.000392707 0.000000008 0.000108144 14 6 -0.001635397 0.000000672 -0.001001247 15 6 -0.001635395 -0.000000665 -0.001001239 16 1 0.000070610 -0.000000001 -0.000052726 17 1 -0.000162153 0.000001426 -0.000105972 18 1 -0.000162152 -0.000001426 -0.000105971 19 1 -0.000022318 0.000000002 0.000124468 20 8 -0.001581833 0.000013840 -0.000806993 21 8 -0.001581832 -0.000013831 -0.000806977 22 1 0.000076500 0.000001710 0.000000049 23 1 0.000076513 -0.000001705 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635397 RMS 0.000575769 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 = 0.004988172 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 7.21913 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.233726 0.771547 -0.516386 2 6 0 1.404146 1.421003 0.551514 3 6 0 0.726566 0.731072 1.481213 4 6 0 0.726523 -0.730943 1.481270 5 6 0 1.404071 -1.420985 0.551631 6 6 0 2.233707 -0.771661 -0.516306 7 1 0 1.895994 1.139141 -1.507018 8 1 0 1.394674 2.509336 0.525016 9 1 0 0.141381 1.226641 2.252700 10 1 0 0.141303 -1.226417 2.252791 11 1 0 1.394535 -2.509320 0.525217 12 1 0 1.896009 -1.139350 -1.506913 13 6 0 -2.424732 0.000006 0.357601 14 6 0 -0.975177 -0.672704 -1.281363 15 6 0 -0.975177 0.672680 -1.281378 16 1 0 -2.103867 0.000017 1.407304 17 1 0 -0.483917 -1.450407 -1.822342 18 1 0 -0.483918 1.450371 -1.822374 19 1 0 -3.506540 0.000003 0.174061 20 8 0 -1.848768 -1.167043 -0.299804 21 8 0 -1.848768 1.167040 -0.299830 22 1 0 3.279374 1.132557 -0.409193 23 1 0 3.279342 -1.132685 -0.409030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500136 0.000000 3 C 2.502713 1.341439 0.000000 4 C 2.918864 2.440182 1.462015 0.000000 5 C 2.576080 2.841988 2.440182 1.341439 0.000000 6 C 1.543208 2.576080 2.918863 2.502713 1.500136 7 H 1.109297 2.135162 3.234750 3.714127 3.321788 8 H 2.192815 1.088697 2.126712 3.443872 3.930423 9 H 3.500408 2.127530 1.087760 2.183948 3.390862 10 H 4.004802 3.390862 2.183948 1.087760 2.127530 11 H 3.543059 3.930423 3.443872 2.126712 1.088697 12 H 2.178698 3.321815 3.714158 3.234769 2.135164 13 C 4.802120 4.088660 3.424565 3.424519 4.088594 14 C 3.601126 3.661178 3.535300 3.245200 3.095257 15 C 3.300310 3.095264 3.245189 3.535275 3.661172 16 H 4.807344 3.880429 2.924253 2.924190 3.880342 17 H 3.745421 4.176717 4.139758 3.591191 3.033334 18 H 3.090630 3.033314 3.591149 4.139730 4.176732 19 H 5.832894 5.126065 4.490245 4.490201 5.126000 20 O 4.524577 4.243132 3.661586 3.161414 3.372001 21 O 4.107319 3.372051 3.161413 3.661528 4.243091 22 H 1.111395 2.126650 3.201820 3.682870 3.310668 23 H 2.175073 3.310639 3.682836 3.201799 2.126648 6 7 8 9 10 6 C 0.000000 7 H 2.178698 0.000000 8 H 3.543059 2.501583 0.000000 9 H 4.004801 4.149916 2.490169 0.000000 10 H 3.500407 4.776083 4.302557 2.453059 0.000000 11 H 2.192815 4.206270 5.018656 4.302558 2.490169 12 H 1.109296 2.278491 4.206303 4.776120 4.149933 13 C 4.802108 4.841809 4.573033 3.417744 3.417659 14 C 3.300309 3.402547 4.359424 4.164591 3.747449 15 C 3.601166 2.917555 3.500366 3.747437 4.164547 16 H 4.807319 5.078363 4.394873 2.694520 2.694398 17 H 3.090616 3.531170 4.971796 4.915643 4.128896 18 H 3.745494 2.420805 3.187594 4.128835 4.915594 19 H 5.832882 5.771572 5.517411 4.374095 4.374013 20 O 4.107286 4.560602 4.971520 4.025630 3.237229 21 O 4.524603 3.934632 3.605835 3.237229 4.025530 22 H 2.175072 1.766070 2.514033 4.116009 4.743248 23 H 1.111395 2.877573 4.205798 4.743209 4.115989 11 12 13 14 15 11 H 0.000000 12 H 2.501568 0.000000 13 C 4.572922 4.841833 0.000000 14 C 3.500346 2.917591 2.289094 0.000000 15 C 4.359409 3.402650 2.289094 1.345384 0.000000 16 H 4.394732 5.078368 1.097648 2.992563 2.992562 17 H 3.187618 2.420805 3.259235 1.067153 2.245323 18 H 4.971813 3.531320 3.259235 2.245323 1.067153 19 H 5.517296 5.771597 1.097267 2.996431 2.996431 20 O 3.605743 3.934619 1.458053 1.403920 2.260803 21 O 4.971453 4.560684 1.458053 2.260803 1.403919 22 H 4.205830 2.877542 5.865788 4.703281 4.367310 23 H 2.514048 1.766070 5.865763 4.367319 4.703325 16 17 18 19 20 16 H 0.000000 17 H 3.893403 0.000000 18 H 3.893403 2.900778 0.000000 19 H 1.867721 3.901996 3.901995 0.000000 20 O 2.083585 2.064276 3.321429 2.082008 0.000000 21 O 2.083585 3.321429 2.064276 2.082008 2.334083 22 H 5.793237 4.778184 4.032425 6.904455 5.621207 23 H 5.793188 4.032433 4.778268 6.904432 5.129388 21 22 23 21 O 0.000000 22 H 5.129424 0.000000 23 H 5.621226 2.265242 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7866603 0.8909280 0.8497608 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9464028431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000429 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.539089378503E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-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 0.000842844 0.000000460 0.000402319 2 6 0.001098616 0.000003916 0.000590490 3 6 0.000966534 -0.000000891 0.000489631 4 6 0.000966538 0.000000881 0.000489630 5 6 0.001098654 -0.000003922 0.000590515 6 6 0.000842929 -0.000000466 0.000402374 7 1 0.000040701 -0.000003080 0.000045107 8 1 0.000110661 -0.000001081 0.000063159 9 1 0.000085680 -0.000000710 0.000044675 10 1 0.000085678 0.000000709 0.000044673 11 1 0.000110665 0.000001081 0.000063163 12 1 0.000040721 0.000003072 0.000045106 13 6 -0.000379063 0.000000007 0.000069689 14 6 -0.001464790 0.000000555 -0.000884594 15 6 -0.001464788 -0.000000548 -0.000884587 16 1 0.000057114 0.000000000 -0.000051295 17 1 -0.000145124 0.000001378 -0.000093424 18 1 -0.000145125 -0.000001378 -0.000093423 19 1 -0.000019109 0.000000002 0.000106336 20 8 -0.001434189 0.000013486 -0.000723842 21 8 -0.001434191 -0.000013476 -0.000723829 22 1 0.000069515 0.000001394 0.000004056 23 1 0.000069528 -0.000001388 0.000004074 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464790 RMS 0.000518025 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 = 0.005241515 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.47699 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.241404 0.771537 -0.512717 2 6 0 1.414046 1.421015 0.556814 3 6 0 0.735489 0.731067 1.485726 4 6 0 0.735446 -0.730937 1.485784 5 6 0 1.413971 -1.420998 0.556932 6 6 0 2.241386 -0.771651 -0.512635 7 1 0 1.900430 1.138872 -1.502401 8 1 0 1.406394 2.509404 0.531632 9 1 0 0.150859 1.226565 2.257679 10 1 0 0.150781 -1.226341 2.257770 11 1 0 1.406255 -2.509389 0.531833 12 1 0 1.900447 -1.139083 -1.502295 13 6 0 -2.428308 0.000006 0.358107 14 6 0 -0.988445 -0.672703 -1.289388 15 6 0 -0.988446 0.672679 -1.289403 16 1 0 -2.097253 0.000017 1.404727 17 1 0 -0.499364 -1.450337 -1.832438 18 1 0 -0.499365 1.450301 -1.832470 19 1 0 -3.511750 0.000003 0.184872 20 8 0 -1.858535 -1.167029 -0.304776 21 8 0 -1.858536 1.167026 -0.304801 22 1 0 3.287227 1.132771 -0.408548 23 1 0 3.287197 -1.132899 -0.408383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500080 0.000000 3 C 2.502637 1.341397 0.000000 4 C 2.918791 2.440160 1.462004 0.000000 5 C 2.576043 2.842013 2.440160 1.341397 0.000000 6 C 1.543187 2.576043 2.918790 2.502637 1.500080 7 H 1.109357 2.134605 3.233001 3.712495 3.321209 8 H 2.192736 1.088708 2.126710 3.443892 3.930491 9 H 3.500360 2.127532 1.087760 2.183891 3.390809 10 H 4.004724 3.390809 2.183891 1.087760 2.127532 11 H 3.543025 3.930491 3.443892 2.126710 1.088708 12 H 2.178528 3.321237 3.712527 3.233021 2.134607 13 C 4.812463 4.101516 3.437381 3.437335 4.101450 14 C 3.622288 3.682944 3.555809 3.267532 3.120969 15 C 3.323393 3.120975 3.267522 3.555784 3.682939 16 H 4.805806 3.881675 2.926673 2.926610 3.881589 17 H 3.766987 4.196942 4.158557 3.612878 3.061177 18 H 3.116775 3.061156 3.612837 4.158530 4.196958 19 H 5.846424 5.140144 4.501746 4.501702 5.140079 20 O 4.539909 4.260293 3.679351 3.181983 3.393573 21 O 4.124215 3.393623 3.181982 3.679293 4.260253 22 H 1.111345 2.126927 3.203281 3.684221 3.311038 23 H 2.175188 3.311008 3.684187 3.203259 2.126924 6 7 8 9 10 6 C 0.000000 7 H 2.178528 0.000000 8 H 3.543025 2.501943 0.000000 9 H 4.004723 4.148119 2.490238 0.000000 10 H 3.500359 4.774347 4.302547 2.452906 0.000000 11 H 2.192736 4.206201 5.018793 4.302547 2.490237 12 H 1.109357 2.277955 4.206234 4.774385 4.148136 13 C 4.812452 4.847317 4.586081 3.430004 3.429920 14 C 3.323394 3.416545 4.379175 4.181736 3.766521 15 C 3.622329 2.933992 3.524909 3.766510 4.181692 16 H 4.805781 5.072460 4.397142 2.699251 2.699129 17 H 3.116762 3.545693 4.990019 4.931293 4.147610 18 H 3.767061 2.442325 3.215991 4.147550 4.931244 19 H 5.846413 5.782354 5.532222 4.383571 4.383488 20 O 4.124183 4.569607 4.987535 4.041427 3.256917 21 O 4.539936 3.945233 3.627860 3.256919 4.041328 22 H 2.175187 1.766283 2.513283 4.117568 4.744676 23 H 1.111345 2.877662 4.205641 4.744636 4.117548 11 12 13 14 15 11 H 0.000000 12 H 2.501928 0.000000 13 C 4.585970 4.847343 0.000000 14 C 3.524890 2.934031 2.289100 0.000000 15 C 4.379160 3.416651 2.289100 1.345382 0.000000 16 H 4.397002 5.072467 1.097730 2.990027 2.990026 17 H 3.216015 2.442328 3.259265 1.067154 2.245280 18 H 4.990036 3.545846 3.259264 2.245280 1.067154 19 H 5.532107 5.782381 1.097204 2.998841 2.998841 20 O 3.627768 3.945222 1.458089 1.403879 2.260768 21 O 4.987468 4.569691 1.458089 2.260768 1.403879 22 H 4.205675 2.877631 5.876926 4.724086 4.389643 23 H 2.513299 1.766283 5.876902 4.389654 4.724132 16 17 18 19 20 16 H 0.000000 17 H 3.890503 0.000000 18 H 3.890502 2.900637 0.000000 19 H 1.867846 3.904805 3.904805 0.000000 20 O 2.083598 2.064307 3.321387 2.082028 0.000000 21 O 2.083598 3.321387 2.064307 2.082028 2.334055 22 H 5.793420 4.799810 4.057913 6.918194 5.637262 23 H 5.793372 4.057923 4.799895 6.918172 5.146888 21 22 23 21 O 0.000000 22 H 5.146922 0.000000 23 H 5.637281 2.265670 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830550 0.8829630 0.8433193 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.4156736168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000428 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.542146901632E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-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 0.000760764 0.000000359 0.000360127 2 6 0.000971687 0.000002799 0.000514793 3 6 0.000891867 -0.000001040 0.000454600 4 6 0.000891866 0.000001030 0.000454596 5 6 0.000971715 -0.000002806 0.000514814 6 6 0.000760851 -0.000000364 0.000360184 7 1 0.000039626 -0.000002425 0.000039424 8 1 0.000095144 -0.000000719 0.000053208 9 1 0.000079751 -0.000000650 0.000041888 10 1 0.000079749 0.000000649 0.000041885 11 1 0.000095147 0.000000718 0.000053210 12 1 0.000039647 0.000002416 0.000039424 13 6 -0.000365294 0.000000007 0.000036485 14 6 -0.001310724 0.000000441 -0.000781702 15 6 -0.001310725 -0.000000434 -0.000781698 16 1 0.000044758 0.000000000 -0.000048890 17 1 -0.000129823 0.000001327 -0.000082346 18 1 -0.000129823 -0.000001326 -0.000082345 19 1 -0.000016866 0.000000001 0.000089524 20 8 -0.001292465 0.000012831 -0.000644803 21 8 -0.001292471 -0.000012821 -0.000644794 22 1 0.000062804 0.000001127 0.000006200 23 1 0.000062817 -0.000001120 0.000006218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310725 RMS 0.000465001 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 = 0.005427060 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.73486 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.249126 0.771527 -0.509059 2 6 0 1.423833 1.421021 0.561987 3 6 0 0.744648 0.731061 1.490379 4 6 0 0.744606 -0.730932 1.490436 5 6 0 1.423759 -1.421004 0.562104 6 6 0 2.249109 -0.771641 -0.508977 7 1 0 1.905186 1.138632 -1.497864 8 1 0 1.417691 2.509455 0.537894 9 1 0 0.160661 1.226487 2.262862 10 1 0 0.160582 -1.226263 2.262953 11 1 0 1.417553 -2.509439 0.538095 12 1 0 1.905205 -1.138843 -1.497758 13 6 0 -2.432153 0.000006 0.358349 14 6 0 -1.001690 -0.672703 -1.297307 15 6 0 -1.001690 0.672679 -1.297322 16 1 0 -2.091387 0.000017 1.401929 17 1 0 -0.514774 -1.450268 -1.842404 18 1 0 -0.514775 1.450232 -1.842436 19 1 0 -3.517064 0.000004 0.194964 20 8 0 -1.868336 -1.167013 -0.309707 21 8 0 -1.868336 1.167010 -0.309733 22 1 0 3.295103 1.132964 -0.407648 23 1 0 3.295074 -1.133091 -0.407481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500030 0.000000 3 C 2.502567 1.341361 0.000000 4 C 2.918723 2.440137 1.461992 0.000000 5 C 2.576007 2.842025 2.440137 1.341361 0.000000 6 C 1.543169 2.576007 2.918722 2.502567 1.500030 7 H 1.109413 2.134111 3.231495 3.711085 3.320689 8 H 2.192666 1.088718 2.126711 3.443906 3.930538 9 H 3.500317 2.127540 1.087759 2.183832 3.390752 10 H 4.004651 3.390752 2.183832 1.087759 2.127539 11 H 3.542991 3.930538 3.443906 2.126712 1.088718 12 H 2.178377 3.320719 3.711118 3.231515 2.134113 13 C 4.823071 4.114533 3.450797 3.450752 4.114467 14 C 3.643479 3.704567 3.576513 3.290053 3.146453 15 C 3.346481 3.146459 3.290043 3.576488 3.704562 16 H 4.804910 3.883494 2.930076 2.930013 3.883408 17 H 3.788578 4.217059 4.177533 3.634736 3.088758 18 H 3.142878 3.088738 3.634695 4.177505 4.217075 19 H 5.860020 5.154265 4.513838 4.513794 5.154200 20 O 4.555346 4.277399 3.697388 3.202834 3.415033 21 O 4.141212 3.415083 3.202833 3.697331 4.277360 22 H 1.111301 2.127163 3.204505 3.685359 3.311360 23 H 2.175292 3.311329 3.685323 3.204483 2.127160 6 7 8 9 10 6 C 0.000000 7 H 2.178377 0.000000 8 H 3.542991 2.502222 0.000000 9 H 4.004651 4.146583 2.490311 0.000000 10 H 3.500317 4.772852 4.302528 2.452750 0.000000 11 H 2.192666 4.206107 5.018894 4.302528 2.490311 12 H 1.109413 2.277475 4.206142 4.772891 4.146601 13 C 4.823060 4.853298 4.599008 3.442980 3.442896 14 C 3.346483 3.430901 4.398579 4.199141 3.785862 15 C 3.643521 2.950806 3.548967 3.785852 4.199097 16 H 4.804886 5.067331 4.399712 2.705024 2.704902 17 H 3.142867 3.560521 5.007958 4.947165 4.166562 18 H 3.788653 2.464150 3.243817 4.166503 4.947115 19 H 5.860010 5.793352 5.546779 4.393873 4.393790 20 O 4.141181 4.578993 5.003281 4.057559 3.276980 21 O 4.555373 3.956252 3.649467 3.276982 4.057460 22 H 2.175292 1.766487 2.512658 4.118872 4.745870 23 H 1.111301 2.877751 4.205525 4.745829 4.118851 11 12 13 14 15 11 H 0.000000 12 H 2.502206 0.000000 13 C 4.598898 4.853327 0.000000 14 C 3.548948 2.950848 2.289095 0.000000 15 C 4.398564 3.431010 2.289095 1.345382 0.000000 16 H 4.399573 5.067341 1.097807 2.987619 2.987619 17 H 3.243841 2.464156 3.259287 1.067157 2.245241 18 H 5.007975 3.560676 3.259287 2.245241 1.067157 19 H 5.546664 5.793382 1.097144 3.001085 3.001085 20 O 3.649375 3.956244 1.458123 1.403841 2.260735 21 O 5.003215 4.579081 1.458123 2.260735 1.403841 22 H 4.205559 2.877719 5.888278 4.744930 4.412009 23 H 2.512675 1.766487 5.888254 4.412021 4.744977 16 17 18 19 20 16 H 0.000000 17 H 3.887767 0.000000 18 H 3.887767 2.900500 0.000000 19 H 1.867971 3.907416 3.907416 0.000000 20 O 2.083605 2.064346 3.321349 2.082048 0.000000 21 O 2.083605 3.321348 2.064346 2.082048 2.334023 22 H 5.794171 4.821491 4.083436 6.931981 5.653370 23 H 5.794124 4.083448 4.821577 6.931960 5.164447 21 22 23 21 O 0.000000 22 H 5.164480 0.000000 23 H 5.653391 2.266055 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7795433 0.8750450 0.8368729 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8860867888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000425 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.544885313474E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-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 0.000683488 0.000000334 0.000320671 2 6 0.000861281 0.000002062 0.000450824 3 6 0.000816770 -0.000001032 0.000418047 4 6 0.000816762 0.000001022 0.000418039 5 6 0.000861304 -0.000002070 0.000450839 6 6 0.000683577 -0.000000338 0.000320732 7 1 0.000037516 -0.000001938 0.000034567 8 1 0.000082467 -0.000000499 0.000045318 9 1 0.000073508 -0.000000588 0.000038775 10 1 0.000073504 0.000000587 0.000038772 11 1 0.000082469 0.000000499 0.000045319 12 1 0.000037538 0.000001928 0.000034567 13 6 -0.000350554 0.000000006 0.000008862 14 6 -0.001171210 0.000000332 -0.000690511 15 6 -0.001171212 -0.000000323 -0.000690508 16 1 0.000033813 0.000000000 -0.000045772 17 1 -0.000116043 0.000001276 -0.000072529 18 1 -0.000116044 -0.000001276 -0.000072529 19 1 -0.000015332 0.000000001 0.000074336 20 8 -0.001158229 0.000011939 -0.000570995 21 8 -0.001158237 -0.000011929 -0.000570990 22 1 0.000056427 0.000000904 0.000007074 23 1 0.000056440 -0.000000897 0.000007094 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171212 RMS 0.000416317 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 = 0.005542496 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.99273 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.256875 0.771519 -0.505422 2 6 0 1.433546 1.421023 0.567066 3 6 0 0.754004 0.731055 1.495145 4 6 0 0.753961 -0.730925 1.495202 5 6 0 1.433472 -1.421006 0.567183 6 6 0 2.256860 -0.771633 -0.505339 7 1 0 1.910167 1.138415 -1.493396 8 1 0 1.428686 2.509493 0.543893 9 1 0 0.170725 1.226408 2.268208 10 1 0 0.170646 -1.226184 2.268298 11 1 0 1.428548 -2.509478 0.544094 12 1 0 1.910189 -1.138627 -1.493290 13 6 0 -2.436276 0.000006 0.358326 14 6 0 -1.014920 -0.672704 -1.305136 15 6 0 -1.014920 0.672680 -1.305150 16 1 0 -2.086326 0.000018 1.398940 17 1 0 -0.530161 -1.450201 -1.852258 18 1 0 -0.530162 1.450165 -1.852290 19 1 0 -3.522495 0.000004 0.204284 20 8 0 -1.878142 -1.166996 -0.314582 21 8 0 -1.878142 1.166993 -0.314607 22 1 0 3.302993 1.133140 -0.406583 23 1 0 3.302966 -1.133265 -0.406413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499985 0.000000 3 C 2.502504 1.341329 0.000000 4 C 2.918661 2.440114 1.461980 0.000000 5 C 2.575974 2.842029 2.440113 1.341329 0.000000 6 C 1.543152 2.575973 2.918661 2.502504 1.499985 7 H 1.109465 2.133668 3.230175 3.709847 3.320220 8 H 2.192604 1.088728 2.126716 3.443916 3.930571 9 H 3.500281 2.127552 1.087757 2.183771 3.390695 10 H 4.004584 3.390695 2.183771 1.087757 2.127552 11 H 3.542958 3.930571 3.443916 2.126716 1.088728 12 H 2.178241 3.320251 3.709881 3.230197 2.133670 13 C 4.833938 4.127757 3.464776 3.464731 4.127692 14 C 3.664692 3.726099 3.597388 3.312736 3.171775 15 C 3.369567 3.171781 3.312726 3.597364 3.726095 16 H 4.804706 3.885971 2.934475 2.934412 3.885885 17 H 3.810194 4.237122 4.196673 3.656750 3.116153 18 H 3.168942 3.116133 3.656710 4.196646 4.237138 19 H 5.873673 5.168486 4.526500 4.526456 5.168421 20 O 4.570845 4.294464 3.715629 3.223886 3.436396 21 O 4.158266 3.436445 3.223886 3.715572 4.294425 22 H 1.111261 2.127370 3.205556 3.686338 3.311645 23 H 2.175388 3.311613 3.686301 3.205533 2.127367 6 7 8 9 10 6 C 0.000000 7 H 2.178242 0.000000 8 H 3.542958 2.502444 0.000000 9 H 4.004583 4.145247 2.490389 0.000000 10 H 3.500281 4.771541 4.302502 2.452592 0.000000 11 H 2.192604 4.206001 5.018971 4.302502 2.490389 12 H 1.109465 2.277042 4.206036 4.771582 4.145265 13 C 4.833928 4.859672 4.611929 3.456612 3.456527 14 C 3.369570 3.445537 4.417748 4.216772 3.805435 15 C 3.664735 2.967908 3.572682 3.805426 4.216727 16 H 4.804683 5.062954 4.402713 2.711815 2.711693 17 H 3.168932 3.575599 5.025714 4.963237 4.185726 18 H 3.810270 2.486202 3.271232 4.185669 4.963188 19 H 5.873664 5.804473 5.561211 4.404966 4.404882 20 O 4.158237 4.588660 5.018831 4.073947 3.297318 21 O 4.570874 3.967574 3.670755 3.297321 4.073848 22 H 2.175387 1.766680 2.512127 4.119989 4.746894 23 H 1.111262 2.877838 4.205436 4.746850 4.119968 11 12 13 14 15 11 H 0.000000 12 H 2.502428 0.000000 13 C 4.611819 4.859704 0.000000 14 C 3.572663 2.967954 2.289082 0.000000 15 C 4.417734 3.445649 2.289082 1.345384 0.000000 16 H 4.402575 5.062967 1.097880 2.985379 2.985379 17 H 3.271256 2.486211 3.259303 1.067162 2.245204 18 H 5.025731 3.575758 3.259303 2.245204 1.067162 19 H 5.561096 5.804507 1.097088 3.003135 3.003135 20 O 3.670664 3.967570 1.458154 1.403807 2.260705 21 O 5.018765 4.588751 1.458154 2.260705 1.403807 22 H 4.205472 2.877805 5.899855 4.765799 4.434391 23 H 2.512144 1.766680 5.899833 4.434406 4.765848 16 17 18 19 20 16 H 0.000000 17 H 3.885238 0.000000 18 H 3.885237 2.900366 0.000000 19 H 1.868096 3.909798 3.909798 0.000000 20 O 2.083607 2.064390 3.321315 2.082068 0.000000 21 O 2.083606 3.321314 2.064390 2.082068 2.333989 22 H 5.795571 4.843211 4.108973 6.945822 5.669502 23 H 5.795524 4.108987 4.843299 6.945802 5.182031 21 22 23 21 O 0.000000 22 H 5.182063 0.000000 23 H 5.669524 2.266405 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7761219 0.8671796 0.8304277 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3579238825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000419 0.000000 0.000241 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.547332180686E-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 0.000611405 0.000000355 0.000284235 2 6 0.000764139 0.000001565 0.000395965 3 6 0.000742865 -0.000000944 0.000381192 4 6 0.000742853 0.000000934 0.000381180 5 6 0.000764154 -0.000001573 0.000395975 6 6 0.000611498 -0.000000359 0.000284299 7 1 0.000034822 -0.000001575 0.000030384 8 1 0.000071926 -0.000000373 0.000038950 9 1 0.000067172 -0.000000526 0.000035505 10 1 0.000067168 0.000000524 0.000035501 11 1 0.000071927 0.000000372 0.000038950 12 1 0.000034845 0.000001564 0.000030383 13 6 -0.000334268 0.000000005 -0.000013142 14 6 -0.001044575 0.000000230 -0.000609338 15 6 -0.001044579 -0.000000221 -0.000609337 16 1 0.000024423 0.000000000 -0.000042210 17 1 -0.000103597 0.000001232 -0.000063794 18 1 -0.000103598 -0.000001231 -0.000063793 19 1 -0.000014249 0.000000001 0.000060951 20 8 -0.001032601 0.000010897 -0.000503097 21 8 -0.001032612 -0.000010887 -0.000503094 22 1 0.000050433 0.000000716 0.000007157 23 1 0.000050447 -0.000000708 0.000007179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044579 RMS 0.000371662 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 = 0.005598073 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 8.25061 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.264640 0.771512 -0.501811 2 6 0 1.443215 1.421022 0.572076 3 6 0 0.763523 0.731048 1.500001 4 6 0 0.763480 -0.730919 1.500058 5 6 0 1.443142 -1.421005 0.572194 6 6 0 2.264626 -0.771626 -0.501727 7 1 0 1.915305 1.138217 -1.488986 8 1 0 1.439470 2.509523 0.549701 9 1 0 0.181005 1.226327 2.273683 10 1 0 0.180925 -1.226104 2.273772 11 1 0 1.439332 -2.509507 0.549902 12 1 0 1.915331 -1.138431 -1.488880 13 6 0 -2.440675 0.000006 0.358045 14 6 0 -1.028141 -0.672706 -1.312887 15 6 0 -1.028142 0.672682 -1.312902 16 1 0 -2.082088 0.000018 1.395786 17 1 0 -0.545538 -1.450136 -1.862019 18 1 0 -0.545540 1.450101 -1.862051 19 1 0 -3.528056 0.000004 0.212815 20 8 0 -1.887932 -1.166979 -0.319390 21 8 0 -1.887932 1.166976 -0.319415 22 1 0 3.310890 1.133301 -0.405419 23 1 0 3.310865 -1.133425 -0.405245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499945 0.000000 3 C 2.502447 1.341302 0.000000 4 C 2.918606 2.440091 1.461968 0.000000 5 C 2.575942 2.842028 2.440091 1.341302 0.000000 6 C 1.543138 2.575942 2.918605 2.502447 1.499945 7 H 1.109515 2.133266 3.228999 3.708741 3.319792 8 H 2.192547 1.088737 2.126722 3.443923 3.930594 9 H 3.500251 2.127568 1.087755 2.183709 3.390638 10 H 4.004522 3.390638 2.183709 1.087755 2.127568 11 H 3.542925 3.930594 3.443923 2.126722 1.088737 12 H 2.178119 3.319824 3.708777 3.229021 2.133269 13 C 4.845056 4.141220 3.479277 3.479232 4.141155 14 C 3.685922 3.747584 3.618415 3.335559 3.196986 15 C 3.392647 3.196993 3.335550 3.618390 3.747580 16 H 4.805219 3.889154 2.939859 2.939796 3.889069 17 H 3.831839 4.257172 4.215968 3.678908 3.143420 18 H 3.194972 3.143400 3.678869 4.215941 4.257188 19 H 5.887380 5.182847 4.539705 4.539661 5.182782 20 O 4.586380 4.311497 3.734020 3.245077 3.457673 21 O 4.175347 3.457722 3.245077 3.733963 4.311458 22 H 1.111225 2.127555 3.206480 3.687202 3.311901 23 H 2.175476 3.311868 3.687163 3.206456 2.127552 6 7 8 9 10 6 C 0.000000 7 H 2.178120 0.000000 8 H 3.542925 2.502627 0.000000 9 H 4.004522 4.144061 2.490470 0.000000 10 H 3.500251 4.770371 4.302472 2.452431 0.000000 11 H 2.192548 4.205889 5.019030 4.302472 2.490470 12 H 1.109515 2.276648 4.205927 4.770414 4.144080 13 C 4.845047 4.866375 4.624925 3.470841 3.470755 14 C 3.392651 3.460394 4.436769 4.234601 3.825208 15 C 3.685967 2.985231 3.596162 3.825199 4.234555 16 H 4.805196 5.059304 4.406228 2.719582 2.719460 17 H 3.194963 3.590887 5.043367 4.979493 4.205081 18 H 3.831916 2.508427 3.298361 4.205025 4.979443 19 H 5.887372 5.815654 5.575616 4.416806 4.416721 20 O 4.175319 4.598532 5.034241 4.090530 3.317853 21 O 4.586410 3.979113 3.691802 3.317858 4.090431 22 H 2.175475 1.766862 2.511663 4.120973 4.747793 23 H 1.111226 2.877923 4.205367 4.747748 4.120952 11 12 13 14 15 11 H 0.000000 12 H 2.502610 0.000000 13 C 4.624815 4.866412 0.000000 14 C 3.596143 2.985282 2.289063 0.000000 15 C 4.436754 3.460511 2.289063 1.345387 0.000000 16 H 4.406090 5.059321 1.097948 2.983332 2.983332 17 H 3.298384 2.508440 3.259316 1.067169 2.245171 18 H 5.043384 3.591050 3.259316 2.245171 1.067169 19 H 5.575501 5.815691 1.097036 3.004975 3.004975 20 O 3.691711 3.979112 1.458183 1.403774 2.260676 21 O 5.034176 4.598627 1.458183 2.260676 1.403774 22 H 4.205404 2.877888 5.911661 4.786685 4.456781 23 H 2.511681 1.766862 5.911640 4.456798 4.786736 16 17 18 19 20 16 H 0.000000 17 H 3.882940 0.000000 18 H 3.882940 2.900237 0.000000 19 H 1.868219 3.911937 3.911937 0.000000 20 O 2.083604 2.064438 3.321284 2.082090 0.000000 21 O 2.083603 3.321284 2.064438 2.082090 2.333955 22 H 5.797662 4.864964 4.134512 6.959724 5.685635 23 H 5.797615 4.134530 4.865053 6.959705 5.199613 21 22 23 21 O 0.000000 22 H 5.199643 0.000000 23 H 5.685658 2.266726 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727876 0.8593716 0.8239896 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8314473432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000412 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.549512674583E-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 0.000544719 0.000000401 0.000250947 2 6 0.000677690 0.000001220 0.000348186 3 6 0.000671382 -0.000000823 0.000344977 4 6 0.000671364 0.000000813 0.000344961 5 6 0.000677697 -0.000001227 0.000348190 6 6 0.000544818 -0.000000404 0.000251016 7 1 0.000031878 -0.000001300 0.000026745 8 1 0.000062974 -0.000000301 0.000033690 9 1 0.000060922 -0.000000465 0.000032211 10 1 0.000060916 0.000000464 0.000032207 11 1 0.000062973 0.000000300 0.000033689 12 1 0.000031903 0.000001289 0.000026744 13 6 -0.000316169 0.000000005 -0.000029765 14 6 -0.000929437 0.000000136 -0.000536815 15 6 -0.000929443 -0.000000125 -0.000536814 16 1 0.000016625 0.000000000 -0.000038444 17 1 -0.000092323 0.000001194 -0.000055990 18 1 -0.000092325 -0.000001193 -0.000055990 19 1 -0.000013397 0.000000001 0.000049428 20 8 -0.000916241 0.000009801 -0.000441403 21 8 -0.000916253 -0.000009792 -0.000441402 22 1 0.000044856 0.000000559 0.000006803 23 1 0.000044870 -0.000000551 0.000006827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929443 RMS 0.000330761 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 = 0.005612004 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 8.50848 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.272414 0.771505 -0.498228 2 6 0 1.452860 1.421020 0.577035 3 6 0 0.773177 0.731042 1.504930 4 6 0 0.773134 -0.730913 1.504987 5 6 0 1.452787 -1.421003 0.577153 6 6 0 2.272401 -0.771620 -0.498143 7 1 0 1.920555 1.138035 -1.484625 8 1 0 1.450106 2.509546 0.555367 9 1 0 0.191459 1.226246 2.279258 10 1 0 0.191378 -1.226023 2.279346 11 1 0 1.449967 -2.509530 0.555568 12 1 0 1.920586 -1.138252 -1.484518 13 6 0 -2.445343 0.000006 0.357520 14 6 0 -1.041360 -0.672708 -1.320571 15 6 0 -1.041361 0.672684 -1.320585 16 1 0 -2.078663 0.000018 1.392495 17 1 0 -0.560914 -1.450075 -1.871697 18 1 0 -0.560916 1.450040 -1.871729 19 1 0 -3.533752 0.000004 0.220568 20 8 0 -1.897692 -1.166963 -0.324125 21 8 0 -1.897693 1.166960 -0.324151 22 1 0 3.318790 1.133450 -0.404197 23 1 0 3.318766 -1.133573 -0.404018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499910 0.000000 3 C 2.502397 1.341278 0.000000 4 C 2.918557 2.440069 1.461955 0.000000 5 C 2.575913 2.842023 2.440069 1.341278 0.000000 6 C 1.543125 2.575912 2.918556 2.502397 1.499909 7 H 1.109562 2.132899 3.227934 3.707738 3.319399 8 H 2.192496 1.088745 2.126730 3.443929 3.930610 9 H 3.500227 2.127588 1.087753 2.183647 3.390581 10 H 4.004466 3.390581 2.183647 1.087753 2.127588 11 H 3.542894 3.930610 3.443929 2.126730 1.088745 12 H 2.178009 3.319433 3.707776 3.227957 2.132902 13 C 4.856414 4.154932 3.494258 3.494212 4.154867 14 C 3.707168 3.769050 3.639576 3.358504 3.222122 15 C 3.415720 3.222128 3.358495 3.639551 3.769046 16 H 4.806444 3.893055 2.946189 2.946126 3.892971 17 H 3.853517 4.277238 4.235408 3.701199 3.170600 18 H 3.220975 3.170581 3.701161 4.235382 4.277255 19 H 5.901139 5.197370 4.553420 4.553376 5.197305 20 O 4.601930 4.328504 3.752520 3.266359 3.478872 21 O 4.192432 3.478921 3.266360 3.752464 4.328466 22 H 1.111192 2.127723 3.207311 3.687980 3.312136 23 H 2.175558 3.312101 3.687939 3.207285 2.127720 6 7 8 9 10 6 C 0.000000 7 H 2.178009 0.000000 8 H 3.542894 2.502784 0.000000 9 H 4.004466 4.142990 2.490552 0.000000 10 H 3.500227 4.769308 4.302439 2.452270 0.000000 11 H 2.192496 4.205779 5.019076 4.302439 2.490552 12 H 1.109562 2.276287 4.205818 4.769354 4.143011 13 C 4.856406 4.873364 4.638045 3.485609 3.485522 14 C 3.415726 3.475434 4.455702 4.252603 3.845153 15 C 3.707215 3.002732 3.619484 3.845146 4.252557 16 H 4.806423 5.056347 4.410298 2.728268 2.728144 17 H 3.220968 3.606360 5.060973 4.995918 4.224607 18 H 3.853596 2.530789 3.325291 4.224553 4.995867 19 H 5.901132 5.826856 5.590056 4.429342 4.429255 20 O 4.192405 4.608556 5.049552 4.107263 3.338528 21 O 4.601962 3.990808 3.712661 3.338534 4.107163 22 H 2.175557 1.767034 2.511251 4.121861 4.748602 23 H 1.111192 2.878005 4.205309 4.748554 4.121838 11 12 13 14 15 11 H 0.000000 12 H 2.502766 0.000000 13 C 4.637935 4.873405 0.000000 14 C 3.619465 3.002788 2.289039 0.000000 15 C 4.455688 3.475556 2.289039 1.345392 0.000000 16 H 4.410160 5.056368 1.098010 2.981490 2.981489 17 H 3.325313 2.530808 3.259328 1.067178 2.245141 18 H 5.060990 3.606528 3.259327 2.245141 1.067178 19 H 5.589941 5.826899 1.096991 3.006604 3.006604 20 O 3.712570 3.990813 1.458210 1.403744 2.260649 21 O 5.049487 4.608656 1.458210 2.260649 1.403743 22 H 4.205348 2.877967 5.923693 4.807583 4.479172 23 H 2.511269 1.767034 5.923673 4.479192 4.807636 16 17 18 19 20 16 H 0.000000 17 H 3.880886 0.000000 18 H 3.880886 2.900115 0.000000 19 H 1.868340 3.913830 3.913830 0.000000 20 O 2.083597 2.064487 3.321257 2.082112 0.000000 21 O 2.083597 3.321257 2.064487 2.082113 2.333923 22 H 5.800454 4.886744 4.160048 6.973690 5.701754 23 H 5.800408 4.160069 4.886836 6.973672 5.217177 21 22 23 21 O 0.000000 22 H 5.217205 0.000000 23 H 5.701778 2.267023 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7695380 0.8516253 0.8175636 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.3069110121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000405 0.000000 0.000222 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.551449920306E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-07 Max=4.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.99D-08 Max=6.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.43D-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 0.000483451 0.000000451 0.000220805 2 6 0.000600023 0.000000970 0.000305996 3 6 0.000603165 -0.000000685 0.000310067 4 6 0.000603141 0.000000676 0.000310046 5 6 0.000600021 -0.000000978 0.000305995 6 6 0.000483557 -0.000000455 0.000220879 7 1 0.000028912 -0.000001090 0.000023551 8 1 0.000055212 -0.000000261 0.000029233 9 1 0.000054875 -0.000000403 0.000028986 10 1 0.000054867 0.000000401 0.000028981 11 1 0.000055209 0.000000260 0.000029230 12 1 0.000028940 0.000001078 0.000023549 13 6 -0.000296249 0.000000003 -0.000041466 14 6 -0.000824656 0.000000057 -0.000471845 15 6 -0.000824661 -0.000000046 -0.000471843 16 1 0.000010358 0.000000000 -0.000034677 17 1 -0.000082091 0.000001162 -0.000048997 18 1 -0.000082092 -0.000001161 -0.000048998 19 1 -0.000012603 0.000000001 0.000039720 20 8 -0.000809400 0.000008734 -0.000385874 21 8 -0.000809416 -0.000008724 -0.000385876 22 1 0.000039710 0.000000426 0.000006255 23 1 0.000039726 -0.000000416 0.000006281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824661 RMS 0.000293362 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 = 0.005608477 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 8.76636 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.280194 0.771500 -0.494672 2 6 0 1.462491 1.421016 0.581954 3 6 0 0.782944 0.731036 1.509916 4 6 0 0.782900 -0.730907 1.509972 5 6 0 1.462418 -1.420999 0.582072 6 6 0 2.280183 -0.771614 -0.494586 7 1 0 1.925891 1.137868 -1.480305 8 1 0 1.460635 2.509564 0.560924 9 1 0 0.202057 1.226166 2.284911 10 1 0 0.201974 -1.225943 2.284998 11 1 0 1.460495 -2.509549 0.561124 12 1 0 1.925930 -1.138087 -1.480197 13 6 0 -2.450265 0.000006 0.356768 14 6 0 -1.054579 -0.672710 -1.328195 15 6 0 -1.054580 0.672686 -1.328209 16 1 0 -2.076014 0.000018 1.389090 17 1 0 -0.576297 -1.450017 -1.881305 18 1 0 -0.576299 1.449982 -1.881337 19 1 0 -3.539581 0.000004 0.227584 20 8 0 -1.907415 -1.166947 -0.328789 21 8 0 -1.907416 1.166945 -0.328815 22 1 0 3.326690 1.133590 -0.402939 23 1 0 3.326669 -1.133710 -0.402754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499878 0.000000 3 C 2.502353 1.341258 0.000000 4 C 2.918513 2.440049 1.461943 0.000000 5 C 2.575886 2.842016 2.440049 1.341258 0.000000 6 C 1.543114 2.575885 2.918512 2.502353 1.499878 7 H 1.109608 2.132563 3.226959 3.706819 3.319037 8 H 2.192448 1.088753 2.126738 3.443933 3.930621 9 H 3.500209 2.127610 1.087750 2.183585 3.390525 10 H 4.004416 3.390525 2.183585 1.087750 2.127610 11 H 3.542865 3.930621 3.443933 2.126738 1.088753 12 H 2.177908 3.319074 3.706861 3.226984 2.132566 13 C 4.867997 4.168890 3.509671 3.509625 4.168825 14 C 3.728433 3.790514 3.660856 3.381554 3.247203 15 C 3.438788 3.247209 3.381546 3.660831 3.790511 16 H 4.808357 3.897657 2.953409 2.953346 3.897572 17 H 3.875233 4.297340 4.254986 3.723613 3.197722 18 H 3.246958 3.197703 3.723576 4.254959 4.297357 19 H 5.914951 5.212062 4.567604 4.567559 5.211997 20 O 4.617485 4.345490 3.771102 3.287700 3.499998 21 O 4.209509 3.500047 3.287702 3.771045 4.345452 22 H 1.111161 2.127878 3.208069 3.688692 3.312353 23 H 2.175634 3.312316 3.688648 3.208043 2.127875 6 7 8 9 10 6 C 0.000000 7 H 2.177909 0.000000 8 H 3.542865 2.502924 0.000000 9 H 4.004415 4.142011 2.490635 0.000000 10 H 3.500208 4.768333 4.302404 2.452109 0.000000 11 H 2.192448 4.205672 5.019114 4.302404 2.490635 12 H 1.109607 2.275955 4.205715 4.768383 4.142033 13 C 4.867991 4.880606 4.651312 3.500859 3.500771 14 C 3.438797 3.490635 4.474588 4.270761 3.865250 15 C 3.728482 3.020386 3.642698 3.865245 4.270713 16 H 4.808337 5.054046 4.414926 2.737799 2.737675 17 H 3.246952 3.622002 5.078568 5.012499 4.244290 18 H 3.875314 2.553272 3.352082 4.244238 5.012448 19 H 5.914946 5.838066 5.604567 4.442513 4.442425 20 O 4.209485 4.618702 5.064789 4.124111 3.359299 21 O 4.617519 4.002627 3.733367 3.359308 4.124010 22 H 2.175633 1.767194 2.510877 4.122674 4.749342 23 H 1.111161 2.878083 4.205259 4.749291 4.122650 11 12 13 14 15 11 H 0.000000 12 H 2.502905 0.000000 13 C 4.651201 4.880653 0.000000 14 C 3.642678 3.020449 2.289014 0.000000 15 C 4.474573 3.490764 2.289014 1.345397 0.000000 16 H 4.414788 5.054072 1.098068 2.979854 2.979854 17 H 3.352102 2.553297 3.259339 1.067188 2.245114 18 H 5.078586 3.622176 3.259339 2.245114 1.067188 19 H 5.604451 5.838114 1.096950 3.008028 3.008028 20 O 3.733276 4.002638 1.458236 1.403714 2.260624 21 O 5.064724 4.618809 1.458236 2.260624 1.403714 22 H 4.205301 2.878043 5.935939 4.828492 4.501565 23 H 2.510897 1.767194 5.935921 4.501588 4.828548 16 17 18 19 20 16 H 0.000000 17 H 3.879076 0.000000 18 H 3.879076 2.899998 0.000000 19 H 1.868455 3.915485 3.915485 0.000000 20 O 2.083589 2.064536 3.321233 2.082136 0.000000 21 O 2.083588 3.321233 2.064536 2.082137 2.333892 22 H 5.803927 4.908554 4.185582 6.987722 5.717852 23 H 5.803881 4.185607 4.908649 6.987706 5.234713 21 22 23 21 O 0.000000 22 H 5.234738 0.000000 23 H 5.717878 2.267299 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7663706 0.8439443 0.8111547 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.7845615513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000397 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.553165230629E-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=1.03D-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 0.000427480 0.000000498 0.000193694 2 6 0.000529757 0.000000784 0.000268351 3 6 0.000538744 -0.000000551 0.000276885 4 6 0.000538708 0.000000543 0.000276858 5 6 0.000529747 -0.000000792 0.000268343 6 6 0.000427595 -0.000000501 0.000193777 7 1 0.000026061 -0.000000924 0.000020721 8 1 0.000048367 -0.000000237 0.000025375 9 1 0.000049111 -0.000000343 0.000025888 10 1 0.000049101 0.000000342 0.000025882 11 1 0.000048362 0.000000236 0.000025372 12 1 0.000026093 0.000000910 0.000020718 13 6 -0.000274742 0.000000004 -0.000048859 14 6 -0.000729296 -0.000000010 -0.000413542 15 6 -0.000729305 0.000000021 -0.000413546 16 1 0.000005491 0.000000000 -0.000031056 17 1 -0.000072793 0.000001136 -0.000042721 18 1 -0.000072796 -0.000001135 -0.000042722 19 1 -0.000011750 0.000000000 0.000031700 20 8 -0.000711966 0.000007754 -0.000336233 21 8 -0.000711985 -0.000007745 -0.000336235 22 1 0.000034998 0.000000313 0.000005660 23 1 0.000035017 -0.000000303 0.000005690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729305 RMS 0.000259226 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 = 0.005613398 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.02423 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.287981 0.771495 -0.491140 2 6 0 1.472114 1.421012 0.586838 3 6 0 0.792804 0.731030 1.514947 4 6 0 0.792760 -0.730902 1.515003 5 6 0 1.472040 -1.420995 0.586955 6 6 0 2.287973 -0.771609 -0.491052 7 1 0 1.931306 1.137714 -1.476021 8 1 0 1.471078 2.509579 0.566389 9 1 0 0.212771 1.226086 2.290624 10 1 0 0.212686 -1.225863 2.290710 11 1 0 1.470938 -2.509564 0.566589 12 1 0 1.931353 -1.137935 -1.475913 13 6 0 -2.455418 0.000006 0.355812 14 6 0 -1.067801 -0.672713 -1.335766 15 6 0 -1.067802 0.672689 -1.335781 16 1 0 -2.074083 0.000018 1.385594 17 1 0 -0.591691 -1.449962 -1.890848 18 1 0 -0.591694 1.449927 -1.890881 19 1 0 -3.545539 0.000004 0.233920 20 8 0 -1.917097 -1.166933 -0.333383 21 8 0 -1.917099 1.166931 -0.333408 22 1 0 3.334594 1.133719 -0.401651 23 1 0 3.334576 -1.133836 -0.401459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499849 0.000000 3 C 2.502314 1.341239 0.000000 4 C 2.918474 2.440029 1.461932 0.000000 5 C 2.575861 2.842007 2.440029 1.341239 0.000000 6 C 1.543104 2.575861 2.918473 2.502314 1.499849 7 H 1.109651 2.132253 3.226061 3.705973 3.318703 8 H 2.192404 1.088760 2.126747 3.443937 3.930628 9 H 3.500195 2.127635 1.087747 2.183524 3.390470 10 H 4.004369 3.390470 2.183524 1.087747 2.127634 11 H 3.542837 3.930628 3.443937 2.126748 1.088760 12 H 2.177817 3.318743 3.706018 3.226088 2.132256 13 C 4.879791 4.183078 3.525470 3.525423 4.183013 14 C 3.749720 3.811988 3.682242 3.404695 3.272243 15 C 3.461858 3.272250 3.404689 3.682217 3.811985 16 H 4.810916 3.902915 2.961444 2.961381 3.902831 17 H 3.896994 4.317489 4.274692 3.746141 3.224800 18 H 3.272931 3.224783 3.746106 4.274666 4.317507 19 H 5.928817 5.226917 4.582211 4.582165 5.226852 20 O 4.633042 4.362456 3.789743 3.309075 3.521054 21 O 4.226576 3.521104 3.309078 3.789686 4.362418 22 H 1.111131 2.128022 3.208769 3.689348 3.312554 23 H 2.175704 3.312513 3.689301 3.208740 2.128019 6 7 8 9 10 6 C 0.000000 7 H 2.177818 0.000000 8 H 3.542837 2.503052 0.000000 9 H 4.004369 4.141110 2.490718 0.000000 10 H 3.500194 4.767433 4.302367 2.451950 0.000000 11 H 2.192405 4.205572 5.019144 4.302367 2.490718 12 H 1.109650 2.275649 4.205617 4.767486 4.141134 13 C 4.879787 4.888082 4.664727 3.516533 3.516442 14 C 3.461869 3.505989 4.493449 4.289057 3.885479 15 C 3.749772 3.038185 3.665833 3.885477 4.289007 16 H 4.810898 5.052359 4.420086 2.748095 2.747968 17 H 3.272928 3.637810 5.096175 5.029225 4.264114 18 H 3.897079 2.575872 3.378767 4.264065 5.029173 19 H 5.928814 5.849284 5.619160 4.456255 4.456163 20 O 4.226554 4.628956 5.079968 4.141050 3.380135 21 O 4.633078 4.014554 3.753943 3.380147 4.140947 22 H 2.175703 1.767343 2.510534 4.123428 4.750026 23 H 1.111132 2.878157 4.205215 4.749970 4.123402 11 12 13 14 15 11 H 0.000000 12 H 2.503030 0.000000 13 C 4.664616 4.888137 0.000000 14 C 3.665811 3.038255 2.288988 0.000000 15 C 4.493434 3.506127 2.288988 1.345402 0.000000 16 H 4.419948 5.052393 1.098119 2.978417 2.978417 17 H 3.378786 2.575904 3.259351 1.067199 2.245090 18 H 5.096192 3.637993 3.259351 2.245091 1.067199 19 H 5.619043 5.849340 1.096915 3.009260 3.009260 20 O 3.753850 4.014571 1.458261 1.403684 2.260601 21 O 5.079902 4.629072 1.458261 2.260601 1.403684 22 H 4.205261 2.878114 5.948386 4.849417 4.523962 23 H 2.510556 1.767343 5.948369 4.523990 4.849477 16 17 18 19 20 16 H 0.000000 17 H 3.877499 0.000000 18 H 3.877499 2.899889 0.000000 19 H 1.868566 3.916920 3.916919 0.000000 20 O 2.083578 2.064584 3.321213 2.082162 0.000000 21 O 2.083578 3.321212 2.064584 2.082162 2.333864 22 H 5.808038 4.930399 4.211120 7.001821 5.733927 23 H 5.807992 4.211150 4.930497 7.001806 5.252219 21 22 23 21 O 0.000000 22 H 5.252241 0.000000 23 H 5.733956 2.267556 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7632834 0.8363320 0.8047672 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2646339859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000389 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.554678281489E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-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 0.000376573 0.000000534 0.000169428 2 6 0.000465953 0.000000638 0.000234548 3 6 0.000478376 -0.000000427 0.000245661 4 6 0.000478334 0.000000419 0.000245629 5 6 0.000465930 -0.000000646 0.000234533 6 6 0.000376700 -0.000000536 0.000169520 7 1 0.000023397 -0.000000790 0.000018196 8 1 0.000042259 -0.000000219 0.000021984 9 1 0.000043673 -0.000000288 0.000022952 10 1 0.000043661 0.000000287 0.000022945 11 1 0.000042253 0.000000218 0.000021979 12 1 0.000023432 0.000000773 0.000018193 13 6 -0.000252037 0.000000004 -0.000052643 14 6 -0.000642590 -0.000000062 -0.000361204 15 6 -0.000642598 0.000000074 -0.000361206 16 1 0.000001848 0.000000000 -0.000027680 17 1 -0.000064347 0.000001116 -0.000037087 18 1 -0.000064350 -0.000001115 -0.000037088 19 1 -0.000010776 0.000000000 0.000025181 20 8 -0.000623554 0.000006894 -0.000292033 21 8 -0.000623578 -0.000006885 -0.000292039 22 1 0.000030711 0.000000220 0.000005098 23 1 0.000030732 -0.000000208 0.000005133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642598 RMS 0.000228124 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 = 0.005652589 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.28211 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.295779 0.771490 -0.487626 2 6 0 1.481728 1.421007 0.591689 3 6 0 0.802741 0.731025 1.520011 4 6 0 0.802696 -0.730896 1.520066 5 6 0 1.481654 -1.420990 0.591806 6 6 0 2.295773 -0.771605 -0.487536 7 1 0 1.936802 1.137571 -1.471769 8 1 0 1.481449 2.509591 0.571774 9 1 0 0.223578 1.226007 2.296380 10 1 0 0.223489 -1.225785 2.296463 11 1 0 1.481306 -2.509576 0.571972 12 1 0 1.936859 -1.137796 -1.471660 13 6 0 -2.460778 0.000006 0.354678 14 6 0 -1.081030 -0.672716 -1.343291 15 6 0 -1.081031 0.672693 -1.343306 16 1 0 -2.072799 0.000018 1.382025 17 1 0 -0.607103 -1.449911 -1.900337 18 1 0 -0.607106 1.449876 -1.900369 19 1 0 -3.551614 0.000004 0.239645 20 8 0 -1.926738 -1.166921 -0.337910 21 8 0 -1.926739 1.166918 -0.337936 22 1 0 3.342503 1.133840 -0.400329 23 1 0 3.342490 -1.133954 -0.400128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499824 0.000000 3 C 2.502280 1.341224 0.000000 4 C 2.918439 2.440011 1.461921 0.000000 5 C 2.575838 2.841997 2.440011 1.341224 0.000000 6 C 1.543095 2.575838 2.918438 2.502279 1.499823 7 H 1.109692 2.131968 3.225232 3.705191 3.318394 8 H 2.192364 1.088767 2.126757 3.443940 3.930633 9 H 3.500185 2.127661 1.087744 2.183464 3.390417 10 H 4.004328 3.390417 2.183464 1.087744 2.127660 11 H 3.542811 3.930633 3.443940 2.126757 1.088767 12 H 2.177733 3.318437 3.705241 3.225262 2.131971 13 C 4.891778 4.197472 3.541602 3.541554 4.197407 14 C 3.771039 3.833478 3.703725 3.427917 3.297251 15 C 3.484938 3.297259 3.427913 3.703699 3.833474 16 H 4.814066 3.908772 2.970209 2.970144 3.908688 17 H 3.918813 4.337692 4.294522 3.768775 3.251848 18 H 3.298908 3.251833 3.768742 4.294495 4.337711 19 H 5.942736 5.241919 4.597188 4.597141 5.241854 20 O 4.648602 4.379402 3.808428 3.330465 3.542042 21 O 4.243634 3.542092 3.330471 3.808370 4.379365 22 H 1.111103 2.128156 3.209417 3.689957 3.312741 23 H 2.175770 3.312696 3.689905 3.209385 2.128152 6 7 8 9 10 6 C 0.000000 7 H 2.177734 0.000000 8 H 3.542811 2.503169 0.000000 9 H 4.004327 4.140279 2.490802 0.000000 10 H 3.500184 4.766598 4.302331 2.451792 0.000000 11 H 2.192364 4.205477 5.019168 4.302331 2.490801 12 H 1.109692 2.275367 4.205527 4.766658 4.140305 13 C 4.891777 4.895781 4.678279 3.532570 3.532475 14 C 3.484953 3.521499 4.512300 4.307477 3.905824 15 C 3.771094 3.056131 3.688907 3.905826 4.307425 16 H 4.814050 5.051244 4.425736 2.759065 2.758936 17 H 3.298908 3.653790 5.113808 5.046087 4.284068 18 H 3.918901 2.598596 3.405371 4.284024 5.046033 19 H 5.942736 5.860521 5.633831 4.470494 4.470398 20 O 4.243614 4.639316 5.095096 4.158058 3.401009 21 O 4.648641 4.026586 3.774399 3.401026 4.157953 22 H 2.175769 1.767482 2.510219 4.124128 4.750660 23 H 1.111104 2.878228 4.205174 4.750598 4.124100 11 12 13 14 15 11 H 0.000000 12 H 2.503146 0.000000 13 C 4.678167 4.895846 0.000000 14 C 3.688882 3.056212 2.288964 0.000000 15 C 4.512283 3.521648 2.288964 1.345409 0.000000 16 H 4.425597 5.051286 1.098167 2.977166 2.977166 17 H 3.405386 2.598638 3.259365 1.067211 2.245069 18 H 5.113825 3.653984 3.259365 2.245070 1.067211 19 H 5.633712 5.860588 1.096885 3.010319 3.010319 20 O 3.774304 4.026613 1.458285 1.403656 2.260579 21 O 5.095029 4.639443 1.458285 2.260579 1.403656 22 H 4.205224 2.878180 5.961014 4.870367 4.546375 23 H 2.510243 1.767482 5.960999 4.546408 4.870431 16 17 18 19 20 16 H 0.000000 17 H 3.876139 0.000000 18 H 3.876139 2.899787 0.000000 19 H 1.868669 3.918153 3.918152 0.000000 20 O 2.083568 2.064630 3.321194 2.082188 0.000000 21 O 2.083568 3.321194 2.064629 2.082188 2.333839 22 H 5.812730 4.952290 4.236675 7.015982 5.749983 23 H 5.812685 4.236713 4.952394 7.015970 5.269698 21 22 23 21 O 0.000000 22 H 5.269716 0.000000 23 H 5.750013 2.267794 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7602749 0.8287911 0.7984054 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.7473478624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000383 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.556007260286E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.49D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.14D-07 Max=3.88D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.68D-08 Max=6.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000330432 0.000000555 0.000147784 2 6 0.000407951 0.000000521 0.000204105 3 6 0.000422168 -0.000000318 0.000216516 4 6 0.000422114 0.000000309 0.000216475 5 6 0.000407917 -0.000000529 0.000204084 6 6 0.000330574 -0.000000556 0.000147888 7 1 0.000020942 -0.000000675 0.000015934 8 1 0.000036763 -0.000000202 0.000018969 9 1 0.000038573 -0.000000240 0.000020185 10 1 0.000038559 0.000000238 0.000020177 11 1 0.000036754 0.000000200 0.000018962 12 1 0.000020982 0.000000656 0.000015929 13 6 -0.000228603 0.000000003 -0.000053539 14 6 -0.000563858 -0.000000085 -0.000314263 15 6 -0.000563869 0.000000098 -0.000314268 16 1 -0.000000767 0.000000001 -0.000024595 17 1 -0.000056689 0.000001103 -0.000032030 18 1 -0.000056692 -0.000001102 -0.000032031 19 1 -0.000009668 0.000000000 0.000019954 20 8 -0.000543625 0.000006166 -0.000252732 21 8 -0.000543652 -0.000006156 -0.000252740 22 1 0.000026836 0.000000140 0.000004598 23 1 0.000026859 -0.000000126 0.000004638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563869 RMS 0.000199839 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 = 0.005750063 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.53999 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.303593 0.771486 -0.484124 2 6 0 1.491333 1.421002 0.596508 3 6 0 0.812740 0.731019 1.525098 4 6 0 0.812692 -0.730891 1.525151 5 6 0 1.491258 -1.420985 0.596624 6 6 0 2.303591 -0.771601 -0.484031 7 1 0 1.942389 1.137438 -1.467544 8 1 0 1.491747 2.509601 0.577081 9 1 0 0.234454 1.225930 2.302162 10 1 0 0.234362 -1.225708 2.302242 11 1 0 1.491601 -2.509586 0.577276 12 1 0 1.942460 -1.137669 -1.467434 13 6 0 -2.466315 0.000006 0.353390 14 6 0 -1.094271 -0.672719 -1.350776 15 6 0 -1.094273 0.672696 -1.350791 16 1 0 -2.072083 0.000018 1.378399 17 1 0 -0.622540 -1.449863 -1.909779 18 1 0 -0.622545 1.449829 -1.909812 19 1 0 -3.557790 0.000004 0.244838 20 8 0 -1.936337 -1.166910 -0.342376 21 8 0 -1.936339 1.166908 -0.342402 22 1 0 3.350425 1.133954 -0.398961 23 1 0 3.350416 -1.134062 -0.398747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499801 0.000000 3 C 2.502249 1.341210 0.000000 4 C 2.918408 2.439995 1.461910 0.000000 5 C 2.575817 2.841987 2.439995 1.341210 0.000000 6 C 1.543087 2.575817 2.918408 2.502249 1.499800 7 H 1.109732 2.131706 3.224467 3.704470 3.318108 8 H 2.192326 1.088773 2.126768 3.443943 3.930635 9 H 3.500178 2.127687 1.087741 2.183404 3.390365 10 H 4.004290 3.390365 2.183405 1.087741 2.127687 11 H 3.542787 3.930635 3.443943 2.126768 1.088773 12 H 2.177657 3.318157 3.704526 3.224501 2.131710 13 C 4.903941 4.212044 3.558016 3.557966 4.211978 14 C 3.792399 3.854987 3.725295 3.451210 3.322232 15 C 3.508042 3.322242 3.451208 3.725268 3.854983 16 H 4.817748 3.915160 2.979611 2.979546 3.915076 17 H 3.940702 4.357957 4.314470 3.791511 3.278876 18 H 3.324908 3.278864 3.791481 4.314443 4.357976 19 H 5.956709 5.257047 4.612480 4.612431 5.256980 20 O 4.664169 4.396329 3.827141 3.351855 3.562959 21 O 4.260688 3.563011 3.351863 3.827083 4.396291 22 H 1.111077 2.128280 3.210016 3.690520 3.312915 23 H 2.175831 3.312865 3.690462 3.209980 2.128276 6 7 8 9 10 6 C 0.000000 7 H 2.177658 0.000000 8 H 3.542787 2.503278 0.000000 9 H 4.004289 4.139512 2.490884 0.000000 10 H 3.500177 4.765827 4.302294 2.451638 0.000000 11 H 2.192326 4.205388 5.019187 4.302294 2.490884 12 H 1.109731 2.275107 4.205444 4.765894 4.139542 13 C 4.903943 4.903696 4.691947 3.548909 3.548810 14 C 3.508061 3.537175 4.531146 4.326007 3.926271 15 C 3.792459 3.074237 3.711928 3.926277 4.325952 16 H 4.817735 5.050654 4.431817 2.770616 2.770483 17 H 3.324912 3.669954 5.131475 5.063077 4.304142 18 H 3.940796 2.621464 3.431906 4.304103 5.063021 19 H 5.956711 5.871795 5.648565 4.485152 4.485052 20 O 4.260671 4.649789 5.110175 4.175116 3.421899 21 O 4.664213 4.038731 3.794740 3.421921 4.175008 22 H 2.175830 1.767611 2.509929 4.124778 4.751247 23 H 1.111078 2.878295 4.205136 4.751178 4.124747 11 12 13 14 15 11 H 0.000000 12 H 2.503252 0.000000 13 C 4.691832 4.903774 0.000000 14 C 3.711900 3.074332 2.288941 0.000000 15 C 4.531127 3.537339 2.288941 1.345415 0.000000 16 H 4.431677 5.050708 1.098209 2.976087 2.976087 17 H 3.431916 2.621518 3.259381 1.067224 2.245051 18 H 5.131490 3.670162 3.259380 2.245052 1.067224 19 H 5.648443 5.871875 1.096859 3.011224 3.011223 20 O 3.794641 4.038771 1.458308 1.403628 2.260558 21 O 5.110107 4.649930 1.458307 2.260558 1.403628 22 H 4.205193 2.878241 5.973804 4.891354 4.568815 23 H 2.509956 1.767611 5.973792 4.568855 4.891423 16 17 18 19 20 16 H 0.000000 17 H 3.874977 0.000000 18 H 3.874977 2.899692 0.000000 19 H 1.868766 3.919206 3.919206 0.000000 20 O 2.083558 2.064673 3.321178 2.082215 0.000000 21 O 2.083558 3.321178 2.064673 2.082215 2.333817 22 H 5.817938 4.974247 4.262269 7.030203 5.766023 23 H 5.817893 4.262315 4.974357 7.030193 5.287155 21 22 23 21 O 0.000000 22 H 5.287169 0.000000 23 H 5.766057 2.268016 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7573433 0.8213241 0.7920727 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2329027542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000377 0.000000 0.000189 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.557168997428E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.47D-06 Max=1.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.10D-07 Max=3.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.58D-08 Max=6.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288734 0.000000561 0.000128510 2 6 0.000355261 0.000000426 0.000176694 3 6 0.000370060 -0.000000220 0.000189434 4 6 0.000369992 0.000000211 0.000189382 5 6 0.000355212 -0.000000436 0.000176664 6 6 0.000288900 -0.000000560 0.000128631 7 1 0.000018698 -0.000000579 0.000013899 8 1 0.000031833 -0.000000186 0.000016295 9 1 0.000033830 -0.000000192 0.000017615 10 1 0.000033813 0.000000190 0.000017604 11 1 0.000031821 0.000000184 0.000016287 12 1 0.000018745 0.000000557 0.000013892 13 6 -0.000204936 0.000000003 -0.000052209 14 6 -0.000492570 -0.000000115 -0.000272176 15 6 -0.000492585 0.000000129 -0.000272183 16 1 -0.000002547 0.000000001 -0.000021827 17 1 -0.000049760 0.000001096 -0.000027503 18 1 -0.000049763 -0.000001095 -0.000027504 19 1 -0.000008429 0.000000000 0.000015807 20 8 -0.000471494 0.000005577 -0.000217845 21 8 -0.000471525 -0.000005567 -0.000217856 22 1 0.000023340 0.000000078 0.000004171 23 1 0.000023369 -0.000000063 0.000004218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492585 RMS 0.000174166 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 = 0.005933196 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.79787 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.311432 0.771483 -0.480626 2 6 0 1.500925 1.420996 0.601293 3 6 0 0.822782 0.731014 1.530195 4 6 0 0.822733 -0.730886 1.530247 5 6 0 1.500848 -1.420980 0.601408 6 6 0 2.311435 -0.771598 -0.480530 7 1 0 1.948083 1.137314 -1.463343 8 1 0 1.501976 2.509609 0.582312 9 1 0 0.245376 1.225855 2.307953 10 1 0 0.245277 -1.225633 2.308028 11 1 0 1.501826 -2.509594 0.582504 12 1 0 1.948173 -1.137553 -1.463231 13 6 0 -2.472001 0.000006 0.351977 14 6 0 -1.107530 -0.672722 -1.358230 15 6 0 -1.107532 0.672700 -1.358246 16 1 0 -2.071853 0.000018 1.374732 17 1 0 -0.638015 -1.449819 -1.919186 18 1 0 -0.638021 1.449786 -1.919220 19 1 0 -3.564048 0.000004 0.249578 20 8 0 -1.945895 -1.166900 -0.346783 21 8 0 -1.945898 1.166898 -0.346809 22 1 0 3.358366 1.134060 -0.397529 23 1 0 3.358364 -1.134161 -0.397298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499780 0.000000 3 C 2.502222 1.341198 0.000000 4 C 2.918381 2.439979 1.461901 0.000000 5 C 2.575799 2.841977 2.439979 1.341198 0.000000 6 C 1.543080 2.575798 2.918380 2.502222 1.499780 7 H 1.109769 2.131466 3.223764 3.703805 3.317844 8 H 2.192291 1.088778 2.126778 3.443946 3.930636 9 H 3.500174 2.127715 1.087738 2.183347 3.390316 10 H 4.004255 3.390316 2.183347 1.087738 2.127715 11 H 3.542763 3.930636 3.443946 2.126778 1.088778 12 H 2.177587 3.317901 3.703870 3.223803 2.131471 13 C 4.916262 4.226761 3.574656 3.574604 4.226694 14 C 3.813819 3.876523 3.746943 3.474565 3.347194 15 C 3.531188 3.347206 3.474565 3.746914 3.876517 16 H 4.821898 3.922006 2.989555 2.989487 3.921921 17 H 3.962685 4.378294 4.334535 3.814346 3.305898 18 H 3.350958 3.305889 3.814320 4.334507 4.378313 19 H 5.970732 5.272274 4.628027 4.627976 5.272205 20 O 4.679751 4.413232 3.845868 3.373225 3.583805 21 O 4.277746 3.583859 3.373237 3.845808 4.413195 22 H 1.111053 2.128395 3.210569 3.691041 3.313077 23 H 2.175888 3.313019 3.690974 3.210528 2.128390 6 7 8 9 10 6 C 0.000000 7 H 2.177589 0.000000 8 H 3.542763 2.503379 0.000000 9 H 4.004255 4.138808 2.490965 0.000000 10 H 3.500173 4.765114 4.302258 2.451488 0.000000 11 H 2.192291 4.205304 5.019203 4.302258 2.490965 12 H 1.109768 2.274867 4.205369 4.765191 4.138842 13 C 4.916269 4.911823 4.705704 3.565485 3.565379 14 C 3.531212 3.553035 4.549996 4.344635 3.946803 15 C 3.813885 3.092523 3.734908 3.946816 4.344574 16 H 4.821888 5.050545 4.438269 2.782648 2.782509 17 H 3.350966 3.686320 5.149187 5.080189 4.324327 18 H 3.962785 2.644503 3.458392 4.324295 5.080129 19 H 5.970739 5.883126 5.663341 4.500148 4.500040 20 O 4.277734 4.660384 5.125208 4.192204 3.442776 21 O 4.679800 4.051001 3.814967 3.442807 4.192090 22 H 2.175887 1.767729 2.509662 4.125381 4.751791 23 H 1.111054 2.878358 4.205101 4.751711 4.125345 11 12 13 14 15 11 H 0.000000 12 H 2.503349 0.000000 13 C 4.705586 4.911920 0.000000 14 C 3.734875 3.092639 2.288920 0.000000 15 C 4.549973 3.553220 2.288920 1.345422 0.000000 16 H 4.438126 5.050616 1.098247 2.975161 2.975161 17 H 3.458395 2.644574 3.259399 1.067237 2.245036 18 H 5.149199 3.686549 3.259398 2.245036 1.067237 19 H 5.663215 5.883225 1.096838 3.011991 3.011991 20 O 3.814863 4.051059 1.458329 1.403600 2.260539 21 O 5.125136 4.660545 1.458329 2.260539 1.403600 22 H 4.205166 2.878296 5.986736 4.912396 4.591304 23 H 2.509693 1.767729 5.986727 4.591354 4.912474 16 17 18 19 20 16 H 0.000000 17 H 3.873993 0.000000 18 H 3.873993 2.899605 0.000000 19 H 1.868855 3.920101 3.920100 0.000000 20 O 2.083550 2.064714 3.321165 2.082242 0.000000 21 O 2.083550 3.321165 2.064713 2.082242 2.333798 22 H 5.823593 4.996291 4.287928 7.044476 5.782056 23 H 5.823548 4.287986 4.996411 7.044471 5.304600 21 22 23 21 O 0.000000 22 H 5.304608 0.000000 23 H 5.782094 2.268221 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7544874 0.8139330 0.7857725 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7214826888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000372 0.000000 0.000184 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.558179085027E-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.46D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.06D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.49D-08 Max=6.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000251147 0.000000550 0.000111375 2 6 0.000307502 0.000000351 0.000152050 3 6 0.000321981 -0.000000135 0.000164410 4 6 0.000321894 0.000000124 0.000164346 5 6 0.000307433 -0.000000359 0.000152008 6 6 0.000251343 -0.000000547 0.000111521 7 1 0.000016653 -0.000000497 0.000012067 8 1 0.000027405 -0.000000170 0.000013920 9 1 0.000029433 -0.000000149 0.000015231 10 1 0.000029411 0.000000147 0.000015218 11 1 0.000027388 0.000000167 0.000013908 12 1 0.000016709 0.000000470 0.000012057 13 6 -0.000181477 0.000000003 -0.000049259 14 6 -0.000428190 -0.000000136 -0.000234530 15 6 -0.000428207 0.000000152 -0.000234538 16 1 -0.000003669 0.000000001 -0.000019368 17 1 -0.000043514 0.000001097 -0.000023456 18 1 -0.000043518 -0.000001097 -0.000023457 19 1 -0.000007091 -0.000000001 0.000012544 20 8 -0.000406519 0.000005116 -0.000186850 21 8 -0.000406558 -0.000005105 -0.000186865 22 1 0.000020204 0.000000032 0.000003807 23 1 0.000020240 -0.000000014 0.000003863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428207 RMS 0.000150915 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 = 0.006225601 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.05575 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.319306 0.771479 -0.477123 2 6 0 1.510501 1.420991 0.606044 3 6 0 0.832850 0.731010 1.535291 4 6 0 0.832798 -0.730882 1.535340 5 6 0 1.510421 -1.420975 0.606157 6 6 0 2.319316 -0.771595 -0.477021 7 1 0 1.953905 1.137199 -1.459160 8 1 0 1.512136 2.509615 0.587469 9 1 0 0.256316 1.225782 2.313734 10 1 0 0.256207 -1.225561 2.313802 11 1 0 1.511978 -2.509601 0.587656 12 1 0 1.954021 -1.137448 -1.459047 13 6 0 -2.477801 0.000006 0.350466 14 6 0 -1.120818 -0.672725 -1.365663 15 6 0 -1.120821 0.672703 -1.365678 16 1 0 -2.072025 0.000019 1.371037 17 1 0 -0.653545 -1.449779 -1.928574 18 1 0 -0.653553 1.449746 -1.928609 19 1 0 -3.570366 0.000003 0.253946 20 8 0 -1.955411 -1.166892 -0.351134 21 8 0 -1.955415 1.166890 -0.351160 22 1 0 3.366336 1.134160 -0.396015 23 1 0 3.366344 -1.134251 -0.395758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499761 0.000000 3 C 2.502199 1.341187 0.000000 4 C 2.918357 2.439965 1.461892 0.000000 5 C 2.575781 2.841967 2.439965 1.341187 0.000000 6 C 1.543074 2.575781 2.918356 2.502198 1.499761 7 H 1.109804 2.131247 3.223118 3.703194 3.317600 8 H 2.192258 1.088783 2.126789 3.443949 3.930635 9 H 3.500172 2.127743 1.087734 2.183292 3.390269 10 H 4.004224 3.390269 2.183292 1.087734 2.127743 11 H 3.542741 3.930635 3.443949 2.126789 1.088783 12 H 2.177524 3.317668 3.703271 3.223165 2.131253 13 C 4.928723 4.241588 3.591461 3.591405 4.241520 14 C 3.835320 3.898091 3.768663 3.497973 3.372147 15 C 3.554400 3.372162 3.497978 3.768632 3.898084 16 H 4.826452 3.929233 2.999938 2.999868 3.929146 17 H 3.984788 4.398716 4.354718 3.837281 3.332933 18 H 3.377091 3.332930 3.837262 4.354689 4.398734 19 H 5.984804 5.287570 4.643763 4.643708 5.287498 20 O 4.695355 4.430110 3.864587 3.394554 3.604575 21 O 4.294817 3.604633 3.394572 3.864525 4.430071 22 H 1.111030 2.128501 3.211078 3.691521 3.313228 23 H 2.175941 3.313160 3.691441 3.211029 2.128495 6 7 8 9 10 6 C 0.000000 7 H 2.177526 0.000000 8 H 3.542742 2.503473 0.000000 9 H 4.004223 4.138162 2.491044 0.000000 10 H 3.500171 4.764457 4.302222 2.451343 0.000000 11 H 2.192258 4.205223 5.019215 4.302223 2.491044 12 H 1.109803 2.274647 4.205301 4.764550 4.138203 13 C 4.928736 4.920160 4.719524 3.582226 3.582109 14 C 3.554431 3.569102 4.568858 4.363346 3.967403 15 C 3.835395 3.111018 3.757857 3.967427 4.363277 16 H 4.826447 5.050872 4.445027 2.795057 2.794909 17 H 3.377106 3.702917 5.166957 5.097416 4.344615 18 H 3.984898 2.667752 3.484850 4.344593 5.097350 19 H 5.984818 5.894533 5.678135 4.515391 4.515272 20 O 4.294811 4.671114 5.140191 4.209293 3.463608 21 O 4.695412 4.063413 3.835081 3.463652 4.209171 22 H 2.175939 1.767837 2.509417 4.125937 4.752292 23 H 1.111031 2.878419 4.205066 4.752197 4.125894 11 12 13 14 15 11 H 0.000000 12 H 2.503437 0.000000 13 C 4.719399 4.920283 0.000000 14 C 3.757816 3.111161 2.288901 0.000000 15 C 4.568830 3.569316 2.288901 1.345429 0.000000 16 H 4.444880 5.050966 1.098281 2.974375 2.974375 17 H 3.484842 2.667847 3.259419 1.067251 2.245023 18 H 5.166966 3.703174 3.259418 2.245023 1.067251 19 H 5.678002 5.894658 1.096820 3.012637 3.012637 20 O 3.834969 4.063496 1.458350 1.403572 2.260521 21 O 5.140115 4.671304 1.458350 2.260521 1.403572 22 H 4.205144 2.878345 5.999790 4.933518 4.613866 23 H 2.509454 1.767837 5.999785 4.613929 4.933607 16 17 18 19 20 16 H 0.000000 17 H 3.873169 0.000000 18 H 3.873169 2.899525 0.000000 19 H 1.868935 3.920855 3.920854 0.000000 20 O 2.083543 2.064751 3.321153 2.082269 0.000000 21 O 2.083543 3.321153 2.064751 2.082269 2.333782 22 H 5.829624 5.018457 4.313692 7.058796 5.798090 23 H 5.829579 4.313767 5.018589 7.058796 5.322042 21 22 23 21 O 0.000000 22 H 5.322041 0.000000 23 H 5.798134 2.268411 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7517062 0.8066195 0.7795078 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2132596256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000368 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.559051982270E-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=1.05D-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 0.000217341 0.000000527 0.000096163 2 6 0.000264345 0.000000293 0.000129956 3 6 0.000277804 -0.000000070 0.000141401 4 6 0.000277690 0.000000060 0.000141318 5 6 0.000264250 -0.000000304 0.000129898 6 6 0.000217582 -0.000000520 0.000096342 7 1 0.000014789 -0.000000427 0.000010416 8 1 0.000023435 -0.000000153 0.000011813 9 1 0.000025374 -0.000000110 0.000013034 10 1 0.000025346 0.000000107 0.000013017 11 1 0.000023413 0.000000149 0.000011798 12 1 0.000014858 0.000000393 0.000010401 13 6 -0.000158599 0.000000003 -0.000045185 14 6 -0.000370235 -0.000000153 -0.000200929 15 6 -0.000370259 0.000000171 -0.000200942 16 1 -0.000004284 0.000000001 -0.000017206 17 1 -0.000037907 0.000001110 -0.000019844 18 1 -0.000037912 -0.000001109 -0.000019845 19 1 -0.000005682 -0.000000001 0.000009996 20 8 -0.000348076 0.000004769 -0.000159319 21 8 -0.000348121 -0.000004757 -0.000159339 22 1 0.000017400 -0.000000003 0.000003494 23 1 0.000017446 0.000000024 0.000003563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370259 RMS 0.000129911 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 = 0.006661272 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.31363 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.327228 0.771477 -0.473605 2 6 0 1.520058 1.420986 0.610760 3 6 0 0.842924 0.731005 1.540370 4 6 0 0.842866 -0.730878 1.540416 5 6 0 1.519975 -1.420971 0.610870 6 6 0 2.327249 -0.771592 -0.473495 7 1 0 1.959876 1.137091 -1.454991 8 1 0 1.522227 2.509620 0.592553 9 1 0 0.267241 1.225712 2.319480 10 1 0 0.267119 -1.225491 2.319538 11 1 0 1.522058 -2.509606 0.592731 12 1 0 1.960032 -1.137354 -1.454876 13 6 0 -2.483682 0.000006 0.348885 14 6 0 -1.134147 -0.672729 -1.373085 15 6 0 -1.134151 0.672707 -1.373102 16 1 0 -2.072511 0.000020 1.367327 17 1 0 -0.669154 -1.449742 -1.937963 18 1 0 -0.669164 1.449710 -1.937999 19 1 0 -3.576718 0.000003 0.258024 20 8 0 -1.964883 -1.166885 -0.355428 21 8 0 -1.964889 1.166883 -0.355455 22 1 0 3.374346 1.134254 -0.394394 23 1 0 3.374368 -1.134332 -0.394100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499744 0.000000 3 C 2.502177 1.341178 0.000000 4 C 2.918335 2.439953 1.461884 0.000000 5 C 2.575765 2.841957 2.439953 1.341178 0.000000 6 C 1.543069 2.575765 2.918334 2.502177 1.499744 7 H 1.109837 2.131047 3.222527 3.702632 3.317374 8 H 2.192227 1.088788 2.126800 3.443951 3.930634 9 H 3.500171 2.127771 1.087731 2.183239 3.390224 10 H 4.004195 3.390224 2.183239 1.087731 2.127771 11 H 3.542721 3.930633 3.443952 2.126800 1.088788 12 H 2.177466 3.317459 3.702728 3.222585 2.131054 13 C 4.941306 4.256489 3.608366 3.608305 4.256416 14 C 3.856930 3.919705 3.790449 3.521428 3.397103 15 C 3.577708 3.397125 3.521441 3.790414 3.919696 16 H 4.831343 3.936762 3.010656 3.010581 3.936674 17 H 4.007051 4.419244 4.375025 3.860323 3.360009 18 H 3.403353 3.360014 3.860311 4.374994 4.419261 19 H 5.998918 5.302899 4.659615 4.659553 5.302824 20 O 4.710990 4.446955 3.883274 3.415814 3.625262 21 O 4.311910 3.625327 3.415839 3.883210 4.446914 22 H 1.111008 2.128599 3.211545 3.691964 3.313370 23 H 2.175989 3.313285 3.691865 3.211484 2.128591 6 7 8 9 10 6 C 0.000000 7 H 2.177468 0.000000 8 H 3.542721 2.503559 0.000000 9 H 4.004194 4.137572 2.491122 0.000000 10 H 3.500171 4.763853 4.302188 2.451203 0.000000 11 H 2.192227 4.205145 5.019225 4.302188 2.491121 12 H 1.109836 2.274445 4.205242 4.763968 4.137623 13 C 4.941329 4.928706 4.733375 3.599052 3.598920 14 C 3.577751 3.585406 4.587744 4.382124 3.988053 15 C 3.857018 3.129755 3.780792 3.988092 4.382043 16 H 4.831346 5.051590 4.452023 2.807732 2.807571 17 H 3.403378 3.719780 5.184805 5.114754 4.364999 18 H 4.007175 2.691260 3.511310 4.364993 5.114680 19 H 5.998942 5.906036 5.692919 4.530782 4.530646 20 O 4.311913 4.681996 5.155123 4.226350 3.484353 21 O 4.711058 4.075985 3.855079 3.484414 4.226216 22 H 2.175987 1.767936 2.509191 4.126449 4.752756 23 H 1.111009 2.878478 4.205032 4.752638 4.126396 11 12 13 14 15 11 H 0.000000 12 H 2.503515 0.000000 13 C 4.733240 4.928868 0.000000 14 C 3.780737 3.129939 2.288886 0.000000 15 C 4.587707 3.585664 2.288885 1.345436 0.000000 16 H 4.451870 5.051718 1.098311 2.973715 2.973715 17 H 3.511286 2.691390 3.259441 1.067266 2.245013 18 H 5.184807 3.720079 3.259441 2.245013 1.067266 19 H 5.692774 5.906201 1.096806 3.013177 3.013177 20 O 3.854953 4.076104 1.458370 1.403545 2.260503 21 O 5.155039 4.682227 1.458370 2.260503 1.403545 22 H 4.205128 2.878387 6.012942 4.954749 4.636534 23 H 2.509237 1.767936 6.012944 4.636615 4.954854 16 17 18 19 20 16 H 0.000000 17 H 3.872488 0.000000 18 H 3.872489 2.899452 0.000000 19 H 1.869008 3.921485 3.921484 0.000000 20 O 2.083539 2.064786 3.321143 2.082297 0.000000 21 O 2.083538 3.321143 2.064786 2.082297 2.333768 22 H 5.835958 5.040787 4.339609 7.073151 5.814132 23 H 5.835913 4.339708 5.040937 7.073159 5.339491 21 22 23 21 O 0.000000 22 H 5.339477 0.000000 23 H 5.814185 2.268586 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7489988 0.7993855 0.7732817 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7084045610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000364 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.559801108453E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.06D-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 0.000187011 0.000000491 0.000082671 2 6 0.000225473 0.000000251 0.000110212 3 6 0.000237394 -0.000000019 0.000120355 4 6 0.000237245 0.000000006 0.000120244 5 6 0.000225340 -0.000000265 0.000110133 6 6 0.000187318 -0.000000479 0.000082898 7 1 0.000013090 -0.000000366 0.000008929 8 1 0.000019890 -0.000000135 0.000009951 9 1 0.000021643 -0.000000075 0.000011023 10 1 0.000021606 0.000000072 0.000011002 11 1 0.000019860 0.000000132 0.000009931 12 1 0.000013178 0.000000322 0.000008908 13 6 -0.000136583 0.000000005 -0.000040394 14 6 -0.000318258 -0.000000166 -0.000171012 15 6 -0.000318281 0.000000187 -0.000171025 16 1 -0.000004518 0.000000002 -0.000015331 17 1 -0.000032900 0.000001135 -0.000016621 18 1 -0.000032907 -0.000001135 -0.000016623 19 1 -0.000004227 -0.000000001 0.000008020 20 8 -0.000295591 0.000004530 -0.000134887 21 8 -0.000295649 -0.000004516 -0.000134913 22 1 0.000014902 -0.000000024 0.000003220 23 1 0.000014963 0.000000051 0.000003310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318281 RMS 0.000110992 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 = 0.007287625 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.57151 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.335212 0.771474 -0.470060 2 6 0 1.529594 1.420981 0.615438 3 6 0 0.852979 0.731001 1.545416 4 6 0 0.852913 -0.730875 1.545456 5 6 0 1.529504 -1.420966 0.615543 6 6 0 2.335251 -0.771590 -0.469938 7 1 0 1.966026 1.136987 -1.450830 8 1 0 1.532249 2.509623 0.597565 9 1 0 0.278115 1.225644 2.325166 10 1 0 0.277971 -1.225424 2.325208 11 1 0 1.532061 -2.509610 0.597729 12 1 0 1.966244 -1.137273 -1.450711 13 6 0 -2.489601 0.000007 0.347266 14 6 0 -1.147537 -0.672732 -1.380514 15 6 0 -1.147542 0.672711 -1.380531 16 1 0 -2.073215 0.000021 1.363616 17 1 0 -0.684874 -1.449709 -1.947380 18 1 0 -0.684888 1.449678 -1.947418 19 1 0 -3.583069 0.000002 0.261903 20 8 0 -1.974306 -1.166879 -0.359662 21 8 0 -1.974313 1.166878 -0.359691 22 1 0 3.382411 1.134346 -0.392640 23 1 0 3.382455 -1.134401 -0.392289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499728 0.000000 3 C 2.502158 1.341171 0.000000 4 C 2.918316 2.439941 1.461876 0.000000 5 C 2.575751 2.841947 2.439941 1.341171 0.000000 6 C 1.543064 2.575750 2.918315 2.502158 1.499728 7 H 1.109869 2.130866 3.221985 3.702115 3.317163 8 H 2.192199 1.088792 2.126811 3.443955 3.930631 9 H 3.500172 2.127798 1.087727 2.183188 3.390182 10 H 4.004168 3.390182 2.183188 1.087727 2.127798 11 H 3.542701 3.930631 3.443955 2.126811 1.088792 12 H 2.177414 3.317272 3.702240 3.222061 2.130874 13 C 4.953989 4.271418 3.625295 3.625224 4.271340 14 C 3.878685 3.941381 3.812296 3.544923 3.422082 15 C 3.601151 3.422113 3.544947 3.812253 3.941366 16 H 4.836501 3.944507 3.021588 3.021506 3.944414 17 H 4.029522 4.439906 4.395465 3.883479 3.387162 18 H 3.429804 3.387180 3.883481 4.395431 4.439921 19 H 6.013068 5.318222 4.675499 4.675428 5.318140 20 O 4.726663 4.463760 3.901899 3.436967 3.645856 21 O 4.329034 3.645931 3.437005 3.901828 4.463715 22 H 1.110988 2.128688 3.211974 3.692374 3.313505 23 H 2.176034 3.313395 3.692245 3.211895 2.128679 6 7 8 9 10 6 C 0.000000 7 H 2.177416 0.000000 8 H 3.542702 2.503640 0.000000 9 H 4.004168 4.137034 2.491196 0.000000 10 H 3.500172 4.763295 4.302156 2.451069 0.000000 11 H 2.192199 4.205066 5.019233 4.302156 2.491196 12 H 1.109867 2.274260 4.205192 4.763444 4.137100 13 C 4.954027 4.937458 4.747221 3.615872 3.615715 14 C 3.601212 3.601986 4.606672 4.400952 4.008730 15 C 3.878793 3.148778 3.803733 4.008793 4.400853 16 H 4.836514 5.052650 4.459183 2.820547 2.820364 17 H 3.429844 3.736954 5.202757 5.132203 4.385474 18 H 4.029667 2.715092 3.537813 4.385492 5.132115 19 H 6.013106 5.917655 5.707656 4.546207 4.546045 20 O 4.329052 4.693044 5.169997 4.243332 3.504955 21 O 4.726749 4.088735 3.874956 3.505045 4.243180 22 H 2.176031 1.768027 2.508983 4.126919 4.753184 23 H 1.110990 2.878538 4.204995 4.753031 4.126850 11 12 13 14 15 11 H 0.000000 12 H 2.503582 0.000000 13 C 4.747070 4.937680 0.000000 14 C 3.803658 3.149025 2.288873 0.000000 15 C 4.606620 3.602309 2.288872 1.345443 0.000000 16 H 4.459018 5.052831 1.098337 2.973167 2.973167 17 H 3.537763 2.715275 3.259466 1.067280 2.245005 18 H 5.202749 3.737317 3.259465 2.245005 1.067280 19 H 5.707494 5.917880 1.096794 3.013622 3.013622 20 O 3.874807 4.088911 1.458389 1.403519 2.260487 21 O 5.169901 4.693338 1.458389 2.260487 1.403519 22 H 4.205120 2.878419 6.026169 4.976128 4.659347 23 H 2.509042 1.768027 6.026182 4.659458 4.976259 16 17 18 19 20 16 H 0.000000 17 H 3.871937 0.000000 18 H 3.871938 2.899387 0.000000 19 H 1.869072 3.922005 3.922003 0.000000 20 O 2.083537 2.064818 3.321135 2.082324 0.000000 21 O 2.083536 3.321135 2.064818 2.082324 2.333757 22 H 5.842515 5.063335 4.365741 7.087529 5.830192 23 H 5.842470 4.365878 5.063514 7.087549 5.356958 21 22 23 21 O 0.000000 22 H 5.356925 0.000000 23 H 5.830258 2.268747 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7463643 0.7922329 0.7670971 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2071041992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000362 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.560438925580E-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=1.08D-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 0.000159857 0.000000442 0.000070717 2 6 0.000190593 0.000000229 0.000092638 3 6 0.000200608 0.000000011 0.000101218 4 6 0.000200403 -0.000000027 0.000101064 5 6 0.000190404 -0.000000244 0.000092529 6 6 0.000160269 -0.000000423 0.000071022 7 1 0.000011537 -0.000000314 0.000007591 8 1 0.000016734 -0.000000118 0.000008313 9 1 0.000018231 -0.000000045 0.000009194 10 1 0.000018180 0.000000040 0.000009167 11 1 0.000016693 0.000000111 0.000008286 12 1 0.000011656 0.000000255 0.000007558 13 6 -0.000115633 0.000000005 -0.000035210 14 6 -0.000271823 -0.000000180 -0.000144433 15 6 -0.000271862 0.000000205 -0.000144456 16 1 -0.000004473 0.000000003 -0.000013734 17 1 -0.000028457 0.000001179 -0.000013745 18 1 -0.000028464 -0.000001180 -0.000013747 19 1 -0.000002736 -0.000000001 0.000006504 20 8 -0.000248552 0.000004399 -0.000113255 21 8 -0.000248624 -0.000004383 -0.000113290 22 1 0.000012685 -0.000000034 0.000002974 23 1 0.000012770 0.000000069 0.000003096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271862 RMS 0.000094010 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 = 0.008181028 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.82939 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.343278 0.771472 -0.466472 2 6 0 1.539104 1.420976 0.620078 3 6 0 0.862986 0.730997 1.550409 4 6 0 0.862906 -0.730872 1.550439 5 6 0 1.539002 -1.420962 0.620174 6 6 0 2.343343 -0.771589 -0.466330 7 1 0 1.972385 1.136883 -1.446669 8 1 0 1.542203 2.509626 0.602507 9 1 0 0.288891 1.225580 2.330759 10 1 0 0.288711 -1.225362 2.330774 11 1 0 1.541984 -2.509613 0.602647 12 1 0 1.972704 -1.137207 -1.446544 13 6 0 -2.495511 0.000007 0.345646 14 6 0 -1.161010 -0.672734 -1.387968 15 6 0 -1.161018 0.672716 -1.387986 16 1 0 -2.074027 0.000022 1.359918 17 1 0 -0.700749 -1.449678 -1.956859 18 1 0 -0.700770 1.449650 -1.956902 19 1 0 -3.589377 0.000000 0.265681 20 8 0 -1.983668 -1.166874 -0.363833 21 8 0 -1.983679 1.166874 -0.363863 22 1 0 3.390546 1.134438 -0.390723 23 1 0 3.390625 -1.134457 -0.390278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499714 0.000000 3 C 2.502141 1.341164 0.000000 4 C 2.918298 2.439931 1.461870 0.000000 5 C 2.575737 2.841937 2.439931 1.341164 0.000000 6 C 1.543060 2.575737 2.918297 2.502141 1.499714 7 H 1.109898 2.130700 3.221488 3.701636 3.316961 8 H 2.192172 1.088796 2.126822 3.443958 3.930628 9 H 3.500174 2.127825 1.087724 2.183140 3.390142 10 H 4.004144 3.390142 2.183140 1.087724 2.127825 11 H 3.542683 3.930628 3.443958 2.126822 1.088796 12 H 2.177366 3.317112 3.701809 3.221593 2.130713 13 C 4.966746 4.286324 3.642156 3.642070 4.286235 14 C 3.900631 3.963141 3.834199 3.568452 3.447106 15 C 3.624780 3.447154 3.568495 3.834145 3.963117 16 H 4.841839 3.952364 3.032598 3.032504 3.952264 17 H 4.052266 4.460740 4.416056 3.906769 3.414441 18 H 3.456520 3.414481 3.906791 4.416015 4.460751 19 H 6.027239 5.333487 4.691313 4.691226 5.333392 20 O 4.742381 4.480509 3.920418 3.457964 3.666338 21 O 4.346197 3.666430 3.458023 3.920336 4.480458 22 H 1.110970 2.128770 3.212370 3.692757 3.313638 23 H 2.176076 3.313485 3.692580 3.212261 2.128757 6 7 8 9 10 6 C 0.000000 7 H 2.177369 0.000000 8 H 3.542683 2.503718 0.000000 9 H 4.004143 4.136542 2.491268 0.000000 10 H 3.500173 4.762776 4.302125 2.450942 0.000000 11 H 2.192172 4.204982 5.019238 4.302125 2.491268 12 H 1.109896 2.274090 4.205155 4.762983 4.136633 13 C 4.966807 4.946410 4.761018 3.632574 3.632375 14 C 3.624870 3.618884 4.625664 4.419812 4.029408 15 C 3.900770 3.168139 3.826709 4.029511 4.419682 16 H 4.841871 5.053991 4.466418 2.833356 2.833136 17 H 3.456585 3.754496 5.220850 5.149764 4.406036 18 H 4.052446 2.739327 3.564414 4.406094 5.149652 19 H 6.027301 5.929405 5.722306 4.561530 4.561326 20 O 4.346237 4.704273 5.184807 4.260186 3.525342 21 O 4.742494 4.101684 3.894701 3.525480 4.260002 22 H 2.176072 1.768109 2.508788 4.127352 4.753586 23 H 1.110971 2.878603 4.204952 4.753374 4.127257 11 12 13 14 15 11 H 0.000000 12 H 2.503638 0.000000 13 C 4.760841 4.946730 0.000000 14 C 3.826598 3.168490 2.288862 0.000000 15 C 4.625587 3.619317 2.288862 1.345450 0.000000 16 H 4.466236 5.054260 1.098360 2.972722 2.972722 17 H 3.564322 2.739600 3.259492 1.067295 2.244999 18 H 5.220823 3.754964 3.259492 2.244999 1.067295 19 H 5.722113 5.929730 1.096786 3.013983 3.013983 20 O 3.894516 4.101953 1.458408 1.403493 2.260472 21 O 5.184689 4.704673 1.458408 2.260472 1.403493 22 H 4.205125 2.878438 6.039440 4.997703 4.682355 23 H 2.508870 1.768109 6.039469 4.682516 4.997874 16 17 18 19 20 16 H 0.000000 17 H 3.871503 0.000000 18 H 3.871504 2.899328 0.000000 19 H 1.869129 3.922426 3.922424 0.000000 20 O 2.083537 2.064847 3.321128 2.082351 0.000000 21 O 2.083537 3.321128 2.064846 2.082351 2.333747 22 H 5.849205 5.086171 4.392167 7.101911 5.846275 23 H 5.849158 4.392367 5.086396 7.101951 5.374456 21 22 23 21 O 0.000000 22 H 5.374390 0.000000 23 H 5.846363 2.268895 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7438019 0.7851644 0.7609580 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7095877465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000361 0.000000 0.000169 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.560977014744E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.09D-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 0.000135590 0.000000386 0.000060130 2 6 0.000159426 0.000000224 0.000077070 3 6 0.000167310 0.000000028 0.000083938 4 6 0.000167006 -0.000000048 0.000083714 5 6 0.000159152 -0.000000244 0.000076912 6 6 0.000136177 -0.000000352 0.000060566 7 1 0.000010114 -0.000000272 0.000006386 8 1 0.000013937 -0.000000102 0.000006879 9 1 0.000015129 -0.000000018 0.000007549 10 1 0.000015056 0.000000010 0.000007509 11 1 0.000013877 0.000000091 0.000006839 12 1 0.000010283 0.000000186 0.000006337 13 6 -0.000095875 0.000000007 -0.000029884 14 6 -0.000230554 -0.000000195 -0.000120883 15 6 -0.000230598 0.000000225 -0.000120912 16 1 -0.000004233 0.000000003 -0.000012421 17 1 -0.000024542 0.000001247 -0.000011171 18 1 -0.000024552 -0.000001250 -0.000011172 19 1 -0.000001205 -0.000000001 0.000005356 20 8 -0.000206483 0.000004382 -0.000094177 21 8 -0.000206584 -0.000004359 -0.000094228 22 1 0.000010723 -0.000000032 0.000002746 23 1 0.000010847 0.000000082 0.000002919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230598 RMS 0.000078827 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 = 0.009471757 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.08727 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.351441 0.771469 -0.462827 2 6 0 1.548582 1.420970 0.624678 3 6 0 0.872908 0.730993 1.555325 4 6 0 0.872803 -0.730870 1.555336 5 6 0 1.548459 -1.420958 0.624758 6 6 0 2.351555 -0.771587 -0.462650 7 1 0 1.978981 1.136771 -1.442501 8 1 0 1.552090 2.509627 0.607383 9 1 0 0.299515 1.225519 2.336222 10 1 0 0.299270 -1.225303 2.336189 11 1 0 1.551816 -2.509615 0.607482 12 1 0 1.979481 -1.137163 -1.442366 13 6 0 -2.501346 0.000007 0.344070 14 6 0 -1.174600 -0.672737 -1.395475 15 6 0 -1.174611 0.672720 -1.395496 16 1 0 -2.074810 0.000026 1.356249 17 1 0 -0.716840 -1.449651 -1.966450 18 1 0 -0.716870 1.449625 -1.966499 19 1 0 -3.595586 -0.000002 0.269479 20 8 0 -1.992955 -1.166869 -0.367930 21 8 0 -1.992972 1.166870 -0.367964 22 1 0 3.398765 1.134539 -0.388613 23 1 0 3.398908 -1.134492 -0.387999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499701 0.000000 3 C 2.502126 1.341159 0.000000 4 C 2.918283 2.439922 1.461864 0.000000 5 C 2.575724 2.841928 2.439922 1.341159 0.000000 6 C 1.543056 2.575724 2.918282 2.502125 1.499700 7 H 1.109926 2.130550 3.221027 3.701181 3.316759 8 H 2.192146 1.088800 2.126833 3.443961 3.930625 9 H 3.500177 2.127851 1.087720 2.183095 3.390105 10 H 4.004122 3.390105 2.183095 1.087720 2.127851 11 H 3.542665 3.930624 3.443961 2.126833 1.088800 12 H 2.177321 3.316985 3.701441 3.221184 2.130568 13 C 4.979536 4.301138 3.658834 3.658720 4.301029 14 C 3.922822 3.985015 3.856159 3.592009 3.472207 15 C 3.648653 3.472284 3.592084 3.856083 3.984974 16 H 4.847253 3.960208 3.043515 3.043397 3.960095 17 H 4.075366 4.481802 4.436824 3.930215 3.441912 18 H 3.483598 3.441989 3.930275 4.436771 4.481804 19 H 6.041405 5.348625 4.706930 4.706814 5.348508 20 O 4.758145 4.497184 3.938777 3.478739 3.686679 21 O 4.363401 3.686802 3.478835 3.938676 4.497119 22 H 1.110952 2.128845 3.212740 3.693125 3.313777 23 H 2.176114 3.313549 3.692861 3.212579 2.128826 6 7 8 9 10 6 C 0.000000 7 H 2.177327 0.000000 8 H 3.542666 2.503796 0.000000 9 H 4.004121 4.136089 2.491337 0.000000 10 H 3.500175 4.762281 4.302096 2.450822 0.000000 11 H 2.192147 4.204882 5.019242 4.302096 2.491336 12 H 1.109923 2.273934 4.205141 4.762591 4.136224 13 C 4.979639 4.955542 4.774712 3.649023 3.648750 14 C 3.648795 3.636152 4.644752 4.438688 4.050054 15 C 3.923018 3.187898 3.849760 4.050228 4.438501 16 H 4.847317 5.055533 4.473623 2.845979 2.845693 17 H 3.483710 3.772473 5.239136 5.167446 4.426682 18 H 4.075607 2.764066 3.591191 4.426812 5.167291 19 H 6.041510 5.941290 5.736810 4.576586 4.576304 20 O 4.363484 4.715691 5.199539 4.276842 3.545416 21 O 4.758308 4.114844 3.914302 3.545639 4.276600 22 H 2.176108 1.768183 2.508602 4.127754 4.753974 23 H 1.110955 2.878681 4.204893 4.753658 4.127614 11 12 13 14 15 11 H 0.000000 12 H 2.503677 0.000000 13 C 4.774486 4.956039 0.000000 14 C 3.849584 3.188434 2.288855 0.000000 15 C 4.644629 3.636780 2.288855 1.345457 0.000000 16 H 4.473406 5.055959 1.098381 2.972369 2.972369 17 H 3.591023 2.764499 3.259521 1.067311 2.244995 18 H 5.239073 3.773128 3.259520 2.244995 1.067311 19 H 5.736563 5.941794 1.096779 3.014270 3.014269 20 O 3.914051 4.115282 1.458426 1.403468 2.260457 21 O 5.199381 4.716279 1.458426 2.260457 1.403468 22 H 4.205151 2.878436 6.052710 5.019530 4.705620 23 H 2.508724 1.768183 6.052769 4.705868 5.019775 16 17 18 19 20 16 H 0.000000 17 H 3.871173 0.000000 18 H 3.871175 2.899276 0.000000 19 H 1.869179 3.922760 3.922757 0.000000 20 O 2.083540 2.064874 3.321123 2.082377 0.000000 21 O 2.083539 3.321123 2.064873 2.082378 2.333739 22 H 5.855911 5.109385 4.418988 7.116264 5.862385 23 H 5.855862 4.419300 5.109691 7.116340 5.391998 21 22 23 21 O 0.000000 22 H 5.391874 0.000000 23 H 5.862511 2.269031 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7413101 0.7781838 0.7548693 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.2161715091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.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) = -0.561426149224E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-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 0.000113915 0.000000326 0.000050747 2 6 0.000131724 0.000000236 0.000063368 3 6 0.000137360 0.000000021 0.000068469 4 6 0.000136895 -0.000000050 0.000068126 5 6 0.000131287 -0.000000266 0.000063117 6 6 0.000114820 -0.000000266 0.000051417 7 1 0.000008798 -0.000000245 0.000005308 8 1 0.000011472 -0.000000086 0.000005634 9 1 0.000012330 0.000000004 0.000006084 10 1 0.000012216 -0.000000018 0.000006023 11 1 0.000011380 0.000000070 0.000005573 12 1 0.000009058 0.000000112 0.000005227 13 6 -0.000077366 0.000000013 -0.000024626 14 6 -0.000194089 -0.000000213 -0.000100061 15 6 -0.000194150 0.000000253 -0.000100105 16 1 -0.000003873 0.000000005 -0.000011413 17 1 -0.000021136 0.000001349 -0.000008851 18 1 -0.000021149 -0.000001355 -0.000008852 19 1 0.000000394 -0.000000001 0.000004501 20 8 -0.000168952 0.000004500 -0.000077453 21 8 -0.000169097 -0.000004466 -0.000077530 22 1 0.000008984 -0.000000017 0.000002515 23 1 0.000009180 0.000000093 0.000002782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194150 RMS 0.000065319 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 = 0.011389255 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.34515 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.359719 0.771467 -0.459107 2 6 0 1.558021 1.420964 0.629240 3 6 0 0.882700 0.730989 1.560137 4 6 0 0.882547 -0.730870 1.560112 5 6 0 1.557856 -1.420954 0.629287 6 6 0 2.359928 -0.771586 -0.458860 7 1 0 1.985827 1.136634 -1.438317 8 1 0 1.561917 2.509627 0.612205 9 1 0 0.309923 1.225462 2.341514 10 1 0 0.309550 -1.225250 2.341386 11 1 0 1.561531 -2.509618 0.612218 12 1 0 1.986685 -1.137157 -1.438162 13 6 0 -2.507020 0.000009 0.342594 14 6 0 -1.188348 -0.672739 -1.403074 15 6 0 -1.188366 0.672725 -1.403098 16 1 0 -2.075386 0.000031 1.352630 17 1 0 -0.733227 -1.449626 -1.976220 18 1 0 -0.733275 1.449604 -1.976280 19 1 0 -3.601614 -0.000005 0.273452 20 8 0 -2.002141 -1.166865 -0.371942 21 8 0 -2.002168 1.166869 -0.371982 22 1 0 3.407078 1.134667 -0.386294 23 1 0 3.407345 -1.134490 -0.385345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499688 0.000000 3 C 2.502113 1.341154 0.000000 4 C 2.918269 2.439913 1.461859 0.000000 5 C 2.575712 2.841918 2.439913 1.341154 0.000000 6 C 1.543053 2.575712 2.918267 2.502111 1.499688 7 H 1.109952 2.130411 3.220584 3.700725 3.316534 8 H 2.192122 1.088803 2.126844 3.443965 3.930621 9 H 3.500179 2.127876 1.087716 2.183053 3.390070 10 H 4.004102 3.390070 2.183053 1.087716 2.127875 11 H 3.542648 3.930620 3.443965 2.126844 1.088803 12 H 2.177280 3.316909 3.701155 3.220844 2.130441 13 C 4.992296 4.315766 3.675179 3.675010 4.315617 14 C 3.945324 4.007048 3.878183 3.615585 3.497421 15 C 3.672843 3.497556 3.615725 3.878063 4.006972 16 H 4.852593 3.967870 3.054117 3.053953 3.967729 17 H 4.098926 4.503168 4.457815 3.953856 3.469661 18 H 3.511167 3.469811 3.953988 4.457736 4.503151 19 H 6.055518 5.363541 4.722179 4.722007 5.363380 20 O 4.773945 4.513755 3.956904 3.499193 3.706832 21 O 4.380638 3.707014 3.499362 3.956763 4.513661 22 H 1.110935 2.128916 3.213103 3.693505 3.313944 23 H 2.176151 3.313567 3.693067 3.212837 2.128885 6 7 8 9 10 6 C 0.000000 7 H 2.177290 0.000000 8 H 3.542649 2.503887 0.000000 9 H 4.004100 4.135658 2.491402 0.000000 10 H 3.500177 4.761780 4.302069 2.450712 0.000000 11 H 2.192123 4.204744 5.019245 4.302070 2.491401 12 H 1.109948 2.273791 4.205172 4.762295 4.135883 13 C 4.992481 4.964799 4.788228 3.665049 3.664628 14 C 3.673088 3.653828 4.663985 4.457568 4.070620 15 C 3.945632 3.208107 3.872946 4.070935 4.457267 16 H 4.852721 5.057143 4.480656 2.858193 2.857774 17 H 3.511371 3.790954 5.257691 5.185275 4.447409 18 H 4.099287 2.789421 3.618261 4.447679 5.185033 19 H 6.055708 5.953284 5.751092 4.591162 4.590727 20 O 4.380805 4.727277 5.214178 4.293217 3.565035 21 O 4.774205 4.128206 3.933742 3.565425 4.292859 22 H 2.176141 1.768251 2.508413 4.128141 4.754379 23 H 1.110940 2.878796 4.204795 4.753857 4.127909 11 12 13 14 15 11 H 0.000000 12 H 2.503690 0.000000 13 C 4.787904 4.965644 0.000000 14 C 3.872643 3.209012 2.288851 0.000000 15 C 4.663769 3.654840 2.288851 1.345464 0.000000 16 H 4.480370 5.057879 1.098399 2.972096 2.972097 17 H 3.617943 2.790173 3.259552 1.067326 2.244993 18 H 5.257556 3.791977 3.259551 2.244993 1.067326 19 H 5.750737 5.954143 1.096775 3.014491 3.014490 20 O 3.933359 4.128976 1.458444 1.403443 2.260444 21 O 5.213938 4.728237 1.458443 2.260444 1.403443 22 H 4.205221 2.878390 6.065911 5.041676 4.729206 23 H 2.508614 1.768249 6.066028 4.729629 5.042064 16 17 18 19 20 16 H 0.000000 17 H 3.870935 0.000000 18 H 3.870938 2.899230 0.000000 19 H 1.869223 3.923017 3.923012 0.000000 20 O 2.083545 2.064898 3.321119 2.082404 0.000000 21 O 2.083544 3.321119 2.064897 2.082404 2.333734 22 H 5.862479 5.133085 4.446320 7.130533 5.878512 23 H 5.862426 4.446857 5.133552 7.130678 5.409600 21 22 23 21 O 0.000000 22 H 5.409360 0.000000 23 H 5.878713 2.269157 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388859 0.7712977 0.7488387 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7273409928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.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) = -0.561796372518E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.11D-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 0.000094498 0.000000269 0.000042376 2 6 0.000107268 0.000000260 0.000051419 3 6 0.000110668 -0.000000002 0.000054801 4 6 0.000109875 -0.000000046 0.000054210 5 6 0.000106520 -0.000000304 0.000050992 6 6 0.000096043 -0.000000160 0.000043513 7 1 0.000007548 -0.000000244 0.000004356 8 1 0.000009322 -0.000000073 0.000004567 9 1 0.000009838 0.000000021 0.000004804 10 1 0.000009642 -0.000000043 0.000004698 11 1 0.000009163 0.000000046 0.000004461 12 1 0.000007991 0.000000018 0.000004216 13 6 -0.000060101 0.000000026 -0.000019612 14 6 -0.000162136 -0.000000236 -0.000081678 15 6 -0.000162228 0.000000294 -0.000081751 16 1 -0.000003460 0.000000009 -0.000010762 17 1 -0.000018224 0.000001500 -0.000006730 18 1 -0.000018246 -0.000001514 -0.000006730 19 1 0.000002124 -0.000000001 0.000003882 20 8 -0.000135533 0.000004799 -0.000062934 21 8 -0.000135758 -0.000004746 -0.000063056 22 1 0.000007427 0.000000019 0.000002251 23 1 0.000007761 0.000000111 0.000002708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162228 RMS 0.000053376 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 = 0.014358052 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.60303 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001295 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 2.119676 0.771334 -0.578425 2 6 0 1.016141 1.352768 0.274101 3 6 0 0.636909 0.698414 1.451492 4 6 0 0.636862 -0.698282 1.451542 5 6 0 1.016057 -1.352749 0.274199 6 6 0 2.119649 -0.771450 -0.578347 7 1 0 2.060136 1.156457 -1.613487 8 1 0 0.872659 2.429008 0.184659 9 1 0 0.187196 1.252061 2.270466 10 1 0 0.187102 -1.251838 2.270552 11 1 0 0.872514 -2.428988 0.184844 12 1 0 2.060134 -1.156677 -1.613371 13 6 0 -2.365450 0.000002 0.323473 14 6 0 -0.571974 -0.706721 -0.948382 15 6 0 -0.571982 0.706702 -0.948409 16 1 0 -2.200005 0.000018 1.408817 17 1 0 -0.271986 -1.407590 -1.706290 18 1 0 -0.271991 1.407557 -1.706329 19 1 0 -3.410969 -0.000003 -0.009349 20 8 0 -1.711367 -1.163859 -0.248592 21 8 0 -1.711369 1.163852 -0.248623 22 1 0 3.090972 1.137728 -0.183613 23 1 0 3.090917 -1.137841 -0.183466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510846 0.000000 3 C 2.514851 1.399373 0.000000 4 C 2.911920 2.395209 1.396696 0.000000 5 C 2.540998 2.705517 2.395213 1.399376 0.000000 6 C 1.542785 2.541004 2.911918 2.514848 1.510846 7 H 1.105992 2.165977 3.410202 3.854890 3.309014 8 H 2.210256 1.089440 2.157637 3.382386 3.785534 9 H 3.475882 2.163970 1.086041 2.162562 3.384838 10 H 3.993086 3.384833 2.162561 1.086041 2.163972 11 H 3.518530 3.785535 3.382389 2.157638 1.089440 12 H 2.189038 3.309046 3.854908 3.410209 2.165978 13 C 4.639475 3.642467 3.282433 3.282380 3.642384 14 C 3.092976 2.873685 3.032358 2.687190 2.105683 15 C 2.717736 2.105722 2.687194 3.032334 2.873669 16 H 4.817022 3.668937 2.921927 2.921859 3.668841 17 H 3.426345 3.633290 3.902939 3.361700 2.363134 18 H 2.719747 2.363131 3.361668 3.902912 3.633297 19 H 5.613095 4.637847 4.359720 4.359670 4.637767 20 O 4.304725 3.747788 3.445685 2.936222 2.783493 21 O 3.865197 2.783566 2.936228 3.445620 3.747730 22 H 1.110647 2.135573 2.981441 3.473806 3.273735 23 H 2.178130 3.273713 3.473770 2.981418 2.135576 6 7 8 9 10 6 C 0.000000 7 H 2.189037 0.000000 8 H 3.518536 2.502563 0.000000 9 H 3.993083 4.313020 2.491115 0.000000 10 H 3.475879 4.939018 4.285973 2.503899 0.000000 11 H 2.210257 4.183283 4.857996 4.285978 2.491114 12 H 1.105992 2.313134 4.183318 4.939039 4.313022 13 C 4.639454 4.967396 4.050270 3.445931 3.445830 14 C 2.717711 3.292689 3.633668 3.843716 3.351848 15 C 3.093018 2.751846 2.517374 3.351854 3.843669 16 H 4.816990 5.349811 4.103634 2.829978 2.829842 17 H 2.719715 3.467239 4.427797 4.806161 4.006282 18 H 3.426421 2.347444 2.435040 4.006236 4.806113 19 H 5.613076 5.817529 4.928204 4.439821 4.439724 20 O 3.865153 4.633686 4.446750 3.973269 3.155631 21 O 4.304743 4.010880 2.909562 3.155652 3.973159 22 H 2.178129 1.762814 2.593056 3.803616 4.490592 23 H 1.110645 2.893315 4.216467 4.490547 3.803596 11 12 13 14 15 11 H 0.000000 12 H 2.502557 0.000000 13 C 4.050139 4.967400 0.000000 14 C 2.517331 2.751847 2.309465 0.000000 15 C 3.633646 3.292778 2.309467 1.413422 0.000000 16 H 4.103481 5.349798 1.097881 2.950652 2.950657 17 H 2.435061 2.347419 3.237877 1.075005 2.265967 18 H 4.427811 3.467383 3.237881 2.265975 1.075004 19 H 4.928073 5.817537 1.097214 3.072640 3.072639 20 O 2.909444 4.010847 1.452465 1.413116 2.299334 21 O 4.446667 4.633749 1.452468 2.299332 1.413114 22 H 4.216489 2.893291 5.596794 4.171815 3.766687 23 H 2.593072 1.762809 5.596751 3.766661 4.171846 16 17 18 19 20 16 H 0.000000 17 H 3.924603 0.000000 18 H 3.924606 2.815147 0.000000 19 H 1.864840 3.835898 3.835902 0.000000 20 O 2.083358 2.063033 3.287701 2.073750 0.000000 21 O 2.083358 3.287694 2.063033 2.073753 2.327711 22 H 5.641334 4.484047 3.701485 6.603032 5.325785 23 H 5.641271 3.701469 4.484118 6.602992 4.802796 21 22 23 21 O 0.000000 22 H 4.802852 0.000000 23 H 5.325785 2.275569 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9575189 1.0843547 0.9967255 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2969634649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= -0.012769 0.000000 -0.007459 Rot= 0.999999 -0.000002 0.001651 0.000001 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) = -0.736484185620E-02 A.U. after 18 cycles NFock= 17 Conv=0.45D-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=5.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.10D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.84D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000681113 0.000109051 0.000136260 2 6 -0.010133292 -0.002751056 -0.011290027 3 6 -0.001368847 -0.005088090 0.003333798 4 6 -0.001368134 0.005087654 0.003332774 5 6 -0.010133432 0.002751347 -0.011290211 6 6 0.000680755 -0.000108300 0.000136254 7 1 0.000226922 -0.000029156 -0.000022757 8 1 -0.000010724 -0.000074616 0.000065117 9 1 0.000799172 0.000160277 0.000280154 10 1 0.000799560 -0.000160561 0.000280369 11 1 -0.000010637 0.000074245 0.000065208 12 1 0.000226787 0.000029202 -0.000023082 13 6 0.000661379 0.000000329 -0.000312473 14 6 0.010700558 -0.007280175 0.009109721 15 6 0.010699941 0.007280230 0.009107493 16 1 0.000009040 0.000000049 -0.000017108 17 1 -0.001154346 0.000726347 -0.000908167 18 1 -0.001154624 -0.000726912 -0.000907877 19 1 0.000064230 0.000000120 -0.000046723 20 8 -0.000019648 0.000486949 -0.000693084 21 8 -0.000018301 -0.000486883 -0.000692648 22 1 -0.000088872 0.000049501 0.000178218 23 1 -0.000088600 -0.000049552 0.000178790 ------------------------------------------------------------------- Cartesian Forces: Max 0.011290211 RMS 0.003927127 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 = 0.000014486 at pt 46 Maximum DWI gradient std dev = 0.024950509 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 0.25787 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.120533 0.771463 -0.578242 2 6 0 1.004187 1.349463 0.261019 3 6 0 0.635364 0.692549 1.455261 4 6 0 0.635318 -0.692418 1.455311 5 6 0 1.004104 -1.349444 0.261116 6 6 0 2.120506 -0.771579 -0.578164 7 1 0 2.063291 1.155954 -1.614010 8 1 0 0.872833 2.428528 0.185755 9 1 0 0.198286 1.254771 2.275012 10 1 0 0.198196 -1.254550 2.275100 11 1 0 0.872690 -2.428510 0.185941 12 1 0 2.063287 -1.156174 -1.613894 13 6 0 -2.364644 0.000003 0.323098 14 6 0 -0.559518 -0.714878 -0.937544 15 6 0 -0.559526 0.714858 -0.937573 16 1 0 -2.199888 0.000019 1.408580 17 1 0 -0.287451 -1.399852 -1.721863 18 1 0 -0.287457 1.399816 -1.721903 19 1 0 -3.410139 -0.000002 -0.009987 20 8 0 -1.711431 -1.163442 -0.249194 21 8 0 -1.711431 1.163436 -0.249225 22 1 0 3.089936 1.138452 -0.181261 23 1 0 3.089880 -1.138564 -0.181110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511513 0.000000 3 C 2.519343 1.412013 0.000000 4 C 2.912756 2.394091 1.384967 0.000000 5 C 2.539525 2.698907 2.394095 1.412016 0.000000 6 C 1.543042 2.539530 2.912754 2.519340 1.511513 7 H 1.106311 2.162147 3.416744 3.856983 3.303785 8 H 2.210501 1.089633 2.163714 3.377645 3.781003 9 H 3.474145 2.171316 1.085874 2.157417 3.389256 10 H 3.992702 3.389252 2.157417 1.085874 2.171318 11 H 3.518652 3.781006 3.377648 2.163715 1.089634 12 H 2.188980 3.303817 3.857001 3.416751 2.162148 13 C 4.639437 3.629589 3.280467 3.280415 3.629506 14 C 3.085609 2.853634 3.022269 2.674676 2.069873 15 C 2.704633 2.069914 2.674681 3.022246 2.853619 16 H 4.817534 3.661147 2.918979 2.918912 3.661051 17 H 3.438148 3.627517 3.914568 3.383253 2.367036 18 H 2.738833 2.367036 3.383223 3.914543 3.627524 19 H 5.613057 4.623935 4.358059 4.358011 4.623855 20 O 4.305355 3.734915 3.443446 2.938440 2.769322 21 O 3.865986 2.769393 2.938445 3.443380 3.734856 22 H 1.109962 2.142542 2.983615 3.472118 3.276587 23 H 2.178428 3.276564 3.472079 2.983588 2.142544 6 7 8 9 10 6 C 0.000000 7 H 2.188980 0.000000 8 H 3.518657 2.505152 0.000000 9 H 3.992698 4.314220 2.489521 0.000000 10 H 3.474140 4.941081 4.287839 2.509321 0.000000 11 H 2.210503 4.183985 4.857037 4.287842 2.489519 12 H 1.106311 2.312128 4.184018 4.941101 4.314222 13 C 4.639416 4.969428 4.049426 3.457314 3.457219 14 C 2.704607 3.291921 3.632413 3.843735 3.344616 15 C 3.085651 2.744321 2.500036 3.344621 3.843693 16 H 4.817502 5.352283 4.102995 2.841891 2.841762 17 H 2.738801 3.474156 4.431902 4.822652 4.028979 18 H 3.438224 2.365824 2.458390 4.028935 4.822608 19 H 5.613038 5.819584 4.927466 4.451563 4.451471 20 O 3.865943 4.635821 4.446329 3.983264 3.166549 21 O 4.305372 4.013878 2.909997 3.166565 3.983158 22 H 2.178427 1.762690 2.591244 3.795846 4.485792 23 H 1.109962 2.893423 4.215926 4.485745 3.795821 11 12 13 14 15 11 H 0.000000 12 H 2.505148 0.000000 13 C 4.049298 4.969432 0.000000 14 C 2.499994 2.744321 2.314898 0.000000 15 C 3.632394 3.292008 2.314900 1.429736 0.000000 16 H 4.102844 5.352271 1.097914 2.950625 2.950630 17 H 2.458410 2.365799 3.233603 1.076274 2.271813 18 H 4.431917 3.474299 3.233607 2.271820 1.076272 19 H 4.927338 5.819592 1.097272 3.081793 3.081791 20 O 2.909883 4.013845 1.451830 1.414899 2.308411 21 O 4.446248 4.635883 1.451832 2.308408 1.414896 22 H 4.215950 2.893398 5.594898 4.162368 3.751001 23 H 2.591258 1.762689 5.594854 3.750974 4.162400 16 17 18 19 20 16 H 0.000000 17 H 3.926414 0.000000 18 H 3.926417 2.799668 0.000000 19 H 1.864682 3.826393 3.826394 0.000000 20 O 2.083374 2.062125 3.281290 2.072781 0.000000 21 O 2.083374 3.281284 2.062124 2.072784 2.326878 22 H 5.639669 4.497019 3.721380 6.601241 5.325078 23 H 5.639604 3.721364 4.497090 6.601201 4.801858 21 22 23 21 O 0.000000 22 H 4.801913 0.000000 23 H 5.325076 2.277016 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9605164 1.0869804 0.9989219 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4123614809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.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) = -0.111960484191E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-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 0.001423064 0.000198137 0.000263843 2 6 -0.021193913 -0.005904144 -0.022577829 3 6 -0.002607837 -0.008972456 0.006239076 4 6 -0.002606922 0.008972510 0.006238344 5 6 -0.021193851 0.005903653 -0.022579530 6 6 0.001423028 -0.000197665 0.000263969 7 1 0.000491087 -0.000086320 -0.000078733 8 1 0.000002075 -0.000134718 0.000149146 9 1 0.001689825 0.000392011 0.000633989 10 1 0.001690106 -0.000392186 0.000634095 11 1 0.000002290 0.000134689 0.000149239 12 1 0.000491122 0.000086347 -0.000078725 13 6 0.001492216 0.000000271 -0.000684701 14 6 0.021894553 -0.014002259 0.018805161 15 6 0.021894021 0.014001929 0.018802571 16 1 0.000018978 0.000000022 -0.000032143 17 1 -0.002283861 0.001351750 -0.001988190 18 1 -0.002283983 -0.001351945 -0.001988395 19 1 0.000131015 0.000000081 -0.000097117 20 8 -0.000047605 0.000994658 -0.001417781 21 8 -0.000046010 -0.000994470 -0.001417467 22 1 -0.000189662 0.000129350 0.000380510 23 1 -0.000189737 -0.000129244 0.000380668 ------------------------------------------------------------------- Cartesian Forces: Max 0.022579530 RMS 0.007931703 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 = 0.000013076 at pt 13 Maximum DWI gradient std dev = 0.010874035 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 0.51569 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.121328 0.771566 -0.578086 2 6 0 0.991873 1.346054 0.248001 3 6 0 0.633883 0.687524 1.458806 4 6 0 0.633837 -0.687392 1.458855 5 6 0 0.991790 -1.346036 0.248097 6 6 0 2.121301 -0.771682 -0.578008 7 1 0 2.066723 1.155326 -1.614583 8 1 0 0.872874 2.427831 0.186719 9 1 0 0.210025 1.257706 2.279637 10 1 0 0.209937 -1.257487 2.279725 11 1 0 0.872733 -2.427813 0.186906 12 1 0 2.066720 -1.155546 -1.614467 13 6 0 -2.363746 0.000003 0.322701 14 6 0 -0.546889 -0.722839 -0.926619 15 6 0 -0.546897 0.722819 -0.926650 16 1 0 -2.199750 0.000019 1.408355 17 1 0 -0.302638 -1.391245 -1.736211 18 1 0 -0.302646 1.391208 -1.736253 19 1 0 -3.409216 -0.000002 -0.010678 20 8 0 -1.711437 -1.163002 -0.249804 21 8 0 -1.711437 1.162996 -0.249835 22 1 0 3.088553 1.139420 -0.178545 23 1 0 3.088497 -1.139531 -0.178393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512655 0.000000 3 C 2.523585 1.424032 0.000000 4 C 2.913815 2.393588 1.374916 0.000000 5 C 2.538243 2.692090 2.393591 1.424036 0.000000 6 C 1.543248 2.538248 2.913812 2.523582 1.512655 7 H 1.106607 2.158911 3.423096 3.859378 3.298768 8 H 2.210605 1.090026 2.168868 3.373438 3.776239 9 H 3.472174 2.178678 1.085600 2.153301 3.393787 10 H 3.992187 3.393782 2.153301 1.085600 2.178681 11 H 3.518555 3.776242 3.373440 2.168869 1.090027 12 H 2.188796 3.298801 3.859395 3.423103 2.158913 13 C 4.639248 3.616299 3.278598 3.278546 3.616215 14 C 3.078003 2.833344 3.012241 2.661928 2.033683 15 C 2.691338 2.033726 2.661933 3.012219 2.833328 16 H 4.817982 3.653039 2.916280 2.916213 3.652943 17 H 3.448858 3.620174 3.925109 3.403064 2.369613 18 H 2.756983 2.369616 3.403036 3.925085 3.620181 19 H 5.612860 4.609595 4.356458 4.356411 4.609515 20 O 4.305858 3.721701 3.441558 2.940414 2.754786 21 O 3.866659 2.754857 2.940417 3.441492 3.721641 22 H 1.109267 2.149583 2.985051 3.470440 3.279624 23 H 2.178867 3.279600 3.470400 2.985024 2.149585 6 7 8 9 10 6 C 0.000000 7 H 2.188796 0.000000 8 H 3.518559 2.507834 0.000000 9 H 3.992183 4.315409 2.487743 0.000000 10 H 3.472169 4.943173 4.289723 2.515193 0.000000 11 H 2.210607 4.184479 4.855644 4.289727 2.487741 12 H 1.106607 2.310872 4.184511 4.943192 4.315411 13 C 4.639227 4.971610 4.048278 3.469253 3.469160 14 C 2.691311 3.291165 3.630698 3.843899 3.337556 15 C 3.078046 2.737029 2.482420 3.337561 3.843859 16 H 4.817950 5.354968 4.102156 2.854457 2.854330 17 H 2.756951 3.480473 4.434505 4.838058 4.050725 18 H 3.448934 2.384188 2.480777 4.050682 4.838017 19 H 5.612840 5.821787 4.926422 4.463886 4.463797 20 O 3.866618 4.638077 4.445593 3.993735 3.177912 21 O 4.305875 4.017100 2.910164 3.177926 3.993631 22 H 2.178866 1.762553 2.588948 3.787159 4.480478 23 H 1.109266 2.893619 4.215254 4.480431 3.787132 11 12 13 14 15 11 H 0.000000 12 H 2.507830 0.000000 13 C 4.048151 4.971614 0.000000 14 C 2.482378 2.737028 2.320404 0.000000 15 C 3.630680 3.291252 2.320406 1.445658 0.000000 16 H 4.102006 5.354956 1.097970 2.950691 2.950697 17 H 2.480796 2.384163 3.228445 1.077898 2.276909 18 H 4.434521 3.480615 3.228449 2.276918 1.077896 19 H 4.926296 5.821796 1.097337 3.091013 3.091010 20 O 2.910051 4.017068 1.451155 1.417037 2.317454 21 O 4.445513 4.638138 1.451157 2.317451 1.417035 22 H 4.215278 2.893593 5.592592 4.152597 3.734932 23 H 2.588962 1.762552 5.592548 3.734903 4.152629 16 17 18 19 20 16 H 0.000000 17 H 3.927206 0.000000 18 H 3.927209 2.782453 0.000000 19 H 1.864528 3.816261 3.816262 0.000000 20 O 2.083401 2.060635 3.273868 2.071764 0.000000 21 O 2.083400 3.273862 2.060634 2.071766 2.325998 22 H 5.637609 4.508965 3.740331 6.599050 5.324108 23 H 5.637544 3.740314 4.509037 6.599010 4.800522 21 22 23 21 O 0.000000 22 H 4.800577 0.000000 23 H 5.324105 2.278952 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9635407 1.0897007 1.0011455 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5387491699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= -0.000018 0.000000 -0.000153 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.173181896620E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.94D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.56D-04 Max=5.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.90D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.35D-06 Max=7.94D-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=5.70D-08 Max=4.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.14D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.68D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001770187 0.000214514 0.000292549 2 6 -0.030320494 -0.008571912 -0.030980324 3 6 -0.003406323 -0.010449785 0.007909332 4 6 -0.003405348 0.010450012 0.007908371 5 6 -0.030320151 0.008571226 -0.030982607 6 6 0.001770189 -0.000214065 0.000292698 7 1 0.000747875 -0.000140463 -0.000124834 8 1 -0.000031520 -0.000206377 0.000163894 9 1 0.002460698 0.000604370 0.000906693 10 1 0.002460931 -0.000604581 0.000906808 11 1 -0.000031245 0.000206345 0.000164002 12 1 0.000747933 0.000140458 -0.000124811 13 6 0.002327075 0.000000295 -0.001003733 14 6 0.030722091 -0.018558291 0.026381887 15 6 0.030721857 0.018558064 0.026378829 16 1 0.000031302 0.000000019 -0.000044802 17 1 -0.003036224 0.001938438 -0.002580223 18 1 -0.003036404 -0.001938688 -0.002580508 19 1 0.000198974 0.000000080 -0.000147127 20 8 0.000153770 0.001451319 -0.001981468 21 8 0.000155534 -0.001451110 -0.001981175 22 1 -0.000340314 0.000226875 0.000613210 23 1 -0.000340394 -0.000226744 0.000613341 ------------------------------------------------------------------- Cartesian Forces: Max 0.030982607 RMS 0.010981955 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 = 0.000017663 at pt 28 Maximum DWI gradient std dev = 0.006647662 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 0.77352 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.121997 0.771640 -0.577982 2 6 0 0.979046 1.342404 0.235135 3 6 0 0.632509 0.683471 1.461947 4 6 0 0.632463 -0.683339 1.461996 5 6 0 0.978963 -1.342386 0.235231 6 6 0 2.121969 -0.771755 -0.577904 7 1 0 2.070618 1.154608 -1.615215 8 1 0 0.872526 2.426817 0.187319 9 1 0 0.222476 1.260892 2.284264 10 1 0 0.222389 -1.260673 2.284353 11 1 0 0.872386 -2.426799 0.187505 12 1 0 2.070616 -1.154827 -1.615099 13 6 0 -2.362718 0.000003 0.322272 14 6 0 -0.534021 -0.730355 -0.915511 15 6 0 -0.534029 0.730336 -0.915543 16 1 0 -2.199577 0.000019 1.408126 17 1 0 -0.317113 -1.381831 -1.748928 18 1 0 -0.317121 1.381793 -1.748971 19 1 0 -3.408169 -0.000001 -0.011441 20 8 0 -1.711338 -1.162533 -0.250425 21 8 0 -1.711337 1.162527 -0.250456 22 1 0 3.086623 1.140672 -0.175214 23 1 0 3.086567 -1.140783 -0.175062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514354 0.000000 3 C 2.527381 1.435042 0.000000 4 C 2.914992 2.393521 1.366810 0.000000 5 C 2.537113 2.684790 2.393524 1.435046 0.000000 6 C 1.543394 2.537119 2.914989 2.527377 1.514355 7 H 1.106868 2.156523 3.429147 3.862067 3.294061 8 H 2.210537 1.090681 2.172910 3.369792 3.771010 9 H 3.469870 2.185857 1.085241 2.150407 3.398215 10 H 3.991462 3.398210 2.150407 1.085241 2.185860 11 H 3.518168 3.771012 3.369795 2.172910 1.090682 12 H 2.188499 3.294094 3.862085 3.429154 2.156526 13 C 4.638809 3.602363 3.276793 3.276742 3.602280 14 C 3.069909 2.812417 3.001999 2.648666 1.996975 15 C 2.677709 1.997019 2.648672 3.001977 2.812401 16 H 4.818300 3.644386 2.913883 2.913817 3.644290 17 H 3.458006 3.610816 3.934078 3.420471 2.370286 18 H 2.773590 2.370291 3.420445 3.934055 3.610823 19 H 5.612408 4.594617 4.354892 4.354845 4.594537 20 O 4.306131 3.707916 3.439995 2.942009 2.739695 21 O 3.867106 2.739766 2.942012 3.439929 3.707856 22 H 1.108563 2.156609 2.985298 3.468483 3.282723 23 H 2.179472 3.282700 3.468443 2.985270 2.156612 6 7 8 9 10 6 C 0.000000 7 H 2.188498 0.000000 8 H 3.518172 2.510591 0.000000 9 H 3.991457 4.316580 2.485785 0.000000 10 H 3.469865 4.945317 4.291598 2.521565 0.000000 11 H 2.210538 4.184738 4.853615 4.291601 2.485782 12 H 1.106868 2.309435 4.184770 4.945336 4.316581 13 C 4.638787 4.974077 4.046535 3.481736 3.481644 14 C 2.677681 3.290413 3.627994 3.843945 3.330543 15 C 3.069951 2.730153 2.464295 3.330549 3.843906 16 H 4.818268 5.358006 4.100918 2.867709 2.867584 17 H 2.773557 3.486067 4.435098 4.851988 4.071007 18 H 3.458082 2.402250 2.501310 4.070967 4.851949 19 H 5.612389 5.824287 4.924764 4.476795 4.476708 20 O 3.867065 4.640580 4.444255 4.004656 3.189676 21 O 4.306147 4.020674 2.909712 3.189689 4.004554 22 H 2.179471 1.762402 2.586083 3.777145 4.474346 23 H 1.108562 2.893961 4.214387 4.474298 3.777117 11 12 13 14 15 11 H 0.000000 12 H 2.510587 0.000000 13 C 4.046409 4.974081 0.000000 14 C 2.464253 2.730152 2.325868 0.000000 15 C 3.627976 3.290500 2.325871 1.460691 0.000000 16 H 4.100770 5.357994 1.098042 2.950731 2.950737 17 H 2.501328 2.402226 3.222396 1.079840 2.280972 18 H 4.435114 3.486209 3.222399 2.280981 1.079838 19 H 4.924639 5.824295 1.097420 3.100240 3.100237 20 O 2.909601 4.020642 1.450437 1.419574 2.326239 21 O 4.444175 4.640641 1.450440 2.326236 1.419572 22 H 4.214411 2.893934 5.589628 4.142203 3.718277 23 H 2.586095 1.762402 5.589583 3.718248 4.142234 16 17 18 19 20 16 H 0.000000 17 H 3.926853 0.000000 18 H 3.926856 2.763624 0.000000 19 H 1.864367 3.805646 3.805646 0.000000 20 O 2.083434 2.058510 3.265436 2.070707 0.000000 21 O 2.083434 3.265430 2.058510 2.070709 2.325059 22 H 5.634888 4.519405 3.757703 6.596232 5.322672 23 H 5.634822 3.757685 4.519477 6.596191 4.798546 21 22 23 21 O 0.000000 22 H 4.798600 0.000000 23 H 5.322668 2.281455 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668506 1.0926178 1.0034730 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6884001500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000006 0.000000 -0.000113 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.250336035650E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-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=6.12D-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=5.29D-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 0.001664949 0.000167186 0.000204437 2 6 -0.037034342 -0.010707182 -0.036067880 3 6 -0.003724966 -0.009909709 0.008213471 4 6 -0.003724061 0.009909938 0.008212403 5 6 -0.037033560 0.010706376 -0.036070381 6 6 0.001664972 -0.000166735 0.000204583 7 1 0.000989948 -0.000179189 -0.000156005 8 1 -0.000139968 -0.000308462 0.000091378 9 1 0.003053509 0.000770313 0.001065286 10 1 0.003053709 -0.000770552 0.001065390 11 1 -0.000139652 0.000308427 0.000091489 12 1 0.000990015 0.000179162 -0.000155971 13 6 0.003116644 0.000000334 -0.001265960 14 6 0.036728938 -0.020581546 0.031565491 15 6 0.036729137 0.020581452 0.031562293 16 1 0.000045760 0.000000017 -0.000055010 17 1 -0.003345915 0.002414580 -0.002669472 18 1 -0.003346152 -0.002414891 -0.002669811 19 1 0.000264339 0.000000083 -0.000190145 20 8 0.000629582 0.001820455 -0.002363414 21 8 0.000631451 -0.001820224 -0.002363124 22 1 -0.000537124 0.000331003 0.000875414 23 1 -0.000537211 -0.000330839 0.000875536 ------------------------------------------------------------------- Cartesian Forces: Max 0.037034342 RMS 0.012955825 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 = 0.000015457 at pt 45 Maximum DWI gradient std dev = 0.004612925 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.03134 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.122491 0.771682 -0.577934 2 6 0 0.965732 1.338511 0.222453 3 6 0 0.631246 0.680292 1.464650 4 6 0 0.631201 -0.680160 1.464699 5 6 0 0.965649 -1.338494 0.222548 6 6 0 2.122464 -0.771797 -0.577856 7 1 0 2.075022 1.153851 -1.615877 8 1 0 0.871650 2.425450 0.187424 9 1 0 0.235603 1.264293 2.288801 10 1 0 0.235516 -1.264076 2.288890 11 1 0 0.871511 -2.425432 0.187611 12 1 0 2.075019 -1.154071 -1.615761 13 6 0 -2.361547 0.000003 0.321809 14 6 0 -0.520960 -0.737368 -0.904229 15 6 0 -0.520968 0.737348 -0.904262 16 1 0 -2.199360 0.000019 1.407888 17 1 0 -0.330500 -1.371752 -1.759767 18 1 0 -0.330509 1.371713 -1.759812 19 1 0 -3.406982 -0.000001 -0.012278 20 8 0 -1.711099 -1.162033 -0.251054 21 8 0 -1.711098 1.162027 -0.251085 22 1 0 3.084056 1.142196 -0.171161 23 1 0 3.083999 -1.142306 -0.171008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516578 0.000000 3 C 2.530675 1.445056 0.000000 4 C 2.916186 2.393767 1.360452 0.000000 5 C 2.536118 2.677005 2.393771 1.445060 0.000000 6 C 1.543479 2.536124 2.916183 2.530671 1.516579 7 H 1.107083 2.155013 3.434879 3.864992 3.289726 8 H 2.210277 1.091565 2.175931 3.366610 3.765281 9 H 3.467158 2.192804 1.084811 2.148614 3.402480 10 H 3.990447 3.402475 2.148614 1.084811 2.192807 11 H 3.517463 3.765283 3.366612 2.175931 1.091567 12 H 2.188119 3.289759 3.865010 3.434886 2.155016 13 C 4.638063 3.587793 3.275010 3.274959 3.587710 14 C 3.061296 2.790867 2.991476 2.634875 1.959843 15 C 2.663747 1.959888 2.634881 2.991454 2.790851 16 H 4.818439 3.635192 2.911757 2.911691 3.635097 17 H 3.465286 3.599297 3.941156 3.435164 2.368687 18 H 2.788204 2.368695 3.435141 3.941134 3.599305 19 H 5.611643 4.579011 4.353321 4.353275 4.578931 20 O 4.306103 3.693556 3.438661 2.943192 2.724045 21 O 3.867248 2.724115 2.943194 3.438595 3.693495 22 H 1.107859 2.163508 2.984210 3.466052 3.285799 23 H 2.180238 3.285776 3.466012 2.984181 2.163511 6 7 8 9 10 6 C 0.000000 7 H 2.188118 0.000000 8 H 3.517467 2.513357 0.000000 9 H 3.990442 4.317658 2.483672 0.000000 10 H 3.467152 4.947460 4.293416 2.528369 0.000000 11 H 2.210279 4.184767 4.850882 4.293419 2.483668 12 H 1.107083 2.307922 4.184799 4.947479 4.317658 13 C 4.638041 4.976860 4.044059 3.494663 3.494573 14 C 2.663719 3.289723 3.624153 3.843758 3.323505 15 C 3.061339 2.723791 2.445578 3.323510 3.843720 16 H 4.818407 5.361420 4.099189 2.881569 2.881445 17 H 2.788170 3.490833 4.433448 4.864166 4.089449 18 H 3.465362 2.419661 2.519379 4.089411 4.864129 19 H 5.611624 5.827115 4.922335 4.490193 4.490106 20 O 3.867207 4.643358 4.442172 4.015915 3.201725 21 O 4.306118 4.024603 2.908455 3.201737 4.015813 22 H 2.180236 1.762241 2.582646 3.765635 4.467233 23 H 1.107859 2.894481 4.213294 4.467185 3.765605 11 12 13 14 15 11 H 0.000000 12 H 2.513353 0.000000 13 C 4.043935 4.976865 0.000000 14 C 2.445537 2.723790 2.331232 0.000000 15 C 3.624136 3.289810 2.331235 1.474716 0.000000 16 H 4.099041 5.361408 1.098122 2.950703 2.950710 17 H 2.519395 2.419637 3.215560 1.081973 2.283960 18 H 4.433466 3.490974 3.215564 2.283969 1.081970 19 H 4.922212 5.827124 1.097520 3.109407 3.109404 20 O 2.908346 4.024572 1.449684 1.422466 2.334682 21 O 4.442093 4.643419 1.449687 2.334679 1.422463 22 H 4.213318 2.894455 5.585894 4.131137 3.701019 23 H 2.582658 1.762240 5.585849 3.700989 4.131168 16 17 18 19 20 16 H 0.000000 17 H 3.925358 0.000000 18 H 3.925362 2.743466 0.000000 19 H 1.864195 3.794755 3.794754 0.000000 20 O 2.083472 2.055785 3.256110 2.069626 0.000000 21 O 2.083471 3.256104 2.055785 2.069628 2.324061 22 H 5.631381 4.528002 3.773028 6.592680 5.320655 23 H 5.631314 3.773010 4.528074 6.592639 4.795807 21 22 23 21 O 0.000000 22 H 4.795861 0.000000 23 H 5.320650 2.284503 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9705303 1.0957634 1.0059318 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8660800771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000033 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.337253072111E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-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=7.83D-07 Max=9.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.40D-09 Max=3.42D-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 0.001213763 0.000088105 0.000055820 2 6 -0.041695817 -0.012339711 -0.038679398 3 6 -0.003719743 -0.008410058 0.007612892 4 6 -0.003718963 0.008410194 0.007611819 5 6 -0.041694458 0.012338810 -0.038681851 6 6 0.001213805 -0.000087629 0.000055949 7 1 0.001209123 -0.000197426 -0.000170990 8 1 -0.000303025 -0.000422344 -0.000042048 9 1 0.003491047 0.000890035 0.001127707 10 1 0.003491214 -0.000890299 0.001127792 11 1 -0.000302685 0.000422304 -0.000041947 12 1 0.001209193 0.000197381 -0.000170945 13 6 0.003841279 0.000000375 -0.001474904 14 6 0.040435044 -0.020811060 0.034859432 15 6 0.040435751 0.020811118 0.034856346 16 1 0.000062256 0.000000019 -0.000063347 17 1 -0.003308138 0.002753944 -0.002430087 18 1 -0.003308411 -0.002754300 -0.002430452 19 1 0.000324996 0.000000086 -0.000225975 20 8 0.001319091 0.002106603 -0.002596869 21 8 0.001321045 -0.002106345 -0.002596580 22 1 -0.000758136 0.000427428 0.001148762 23 1 -0.000758232 -0.000427229 0.001148875 ------------------------------------------------------------------- Cartesian Forces: Max 0.041695817 RMS 0.014119738 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 = 0.000011432 at pt 45 Maximum DWI gradient std dev = 0.003375954 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.28916 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.122774 0.771695 -0.577940 2 6 0 0.951978 1.334398 0.209970 3 6 0 0.630093 0.677845 1.466914 4 6 0 0.630047 -0.677713 1.466962 5 6 0 0.951896 -1.334381 0.210063 6 6 0 2.122747 -0.771810 -0.577861 7 1 0 2.079948 1.153109 -1.616533 8 1 0 0.870144 2.423726 0.186955 9 1 0 0.249384 1.267872 2.293165 10 1 0 0.249298 -1.267656 2.293254 11 1 0 0.870006 -2.423708 0.187143 12 1 0 2.079946 -1.153329 -1.616417 13 6 0 -2.360224 0.000003 0.321315 14 6 0 -0.507770 -0.743856 -0.892796 15 6 0 -0.507778 0.743836 -0.892830 16 1 0 -2.199090 0.000019 1.407636 17 1 0 -0.342504 -1.361178 -1.768637 18 1 0 -0.342515 1.361137 -1.768683 19 1 0 -3.405645 -0.000001 -0.013190 20 8 0 -1.710692 -1.161504 -0.251688 21 8 0 -1.710690 1.161498 -0.251719 22 1 0 3.080788 1.143969 -0.166312 23 1 0 3.080731 -1.144078 -0.166158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519276 0.000000 3 C 2.533442 1.454160 0.000000 4 C 2.917300 2.394214 1.355557 0.000000 5 C 2.535243 2.668779 2.394219 1.454165 0.000000 6 C 1.543505 2.535249 2.917297 2.533438 1.519277 7 H 1.107243 2.154366 3.440291 3.868083 3.285812 8 H 2.209831 1.092640 2.178077 3.363776 3.759067 9 H 3.463961 2.199493 1.084326 2.147747 3.406546 10 H 3.989062 3.406541 2.147746 1.084325 2.199496 11 H 3.516444 3.759070 3.363778 2.178077 1.092641 12 H 2.187689 3.285846 3.868100 3.440297 2.154369 13 C 4.636964 3.572631 3.273204 3.273153 3.572548 14 C 3.052178 2.768772 2.980637 2.620584 1.922406 15 C 2.649479 1.922451 2.620591 2.980615 2.768756 16 H 4.818350 3.625493 2.909851 2.909786 3.625399 17 H 3.470519 3.585624 3.946181 3.447040 2.364624 18 H 2.800528 2.364634 3.447019 3.946161 3.585632 19 H 5.610515 4.562817 4.351708 4.351661 4.562738 20 O 4.305712 3.678650 3.437451 2.943955 2.707854 21 O 3.867016 2.707924 2.943957 3.437385 3.678590 22 H 1.107166 2.170180 2.981712 3.462981 3.288777 23 H 2.181154 3.288754 3.462940 2.981682 2.170183 6 7 8 9 10 6 C 0.000000 7 H 2.187689 0.000000 8 H 3.516448 2.516081 0.000000 9 H 3.989058 4.318550 2.481423 0.000000 10 H 3.463954 4.949527 4.295142 2.535528 0.000000 11 H 2.209832 4.184594 4.847434 4.295145 2.481419 12 H 1.107243 2.306437 4.184626 4.949545 4.318550 13 C 4.636943 4.979964 4.040763 3.507953 3.507864 14 C 2.649450 3.289158 3.619128 3.843264 3.316389 15 C 3.052221 2.718010 2.426239 3.316394 3.843227 16 H 4.818318 5.365201 4.096903 2.895969 2.895846 17 H 2.800494 3.494717 4.429487 4.874471 4.105842 18 H 3.470596 2.436135 2.534592 4.105807 4.874436 19 H 5.610496 5.830275 4.919033 4.503999 4.503914 20 O 3.866976 4.646416 4.439256 4.027411 3.213963 21 O 4.305727 4.028862 2.906262 3.213975 4.027310 22 H 2.181152 1.762074 2.578667 3.752496 4.459006 23 H 1.107166 2.895206 4.211960 4.458957 3.752465 11 12 13 14 15 11 H 0.000000 12 H 2.516077 0.000000 13 C 4.040640 4.979969 0.000000 14 C 2.426198 2.718009 2.336445 0.000000 15 C 3.619112 3.289245 2.336449 1.487693 0.000000 16 H 4.096756 5.365189 1.098206 2.950576 2.950583 17 H 2.534606 2.436111 3.208100 1.084203 2.285922 18 H 4.429505 3.494859 3.208104 2.285932 1.084201 19 H 4.918911 5.830284 1.097633 3.118446 3.118444 20 O 2.906154 4.028832 1.448905 1.425647 2.342730 21 O 4.439178 4.646477 1.448908 2.342727 1.425644 22 H 4.211984 2.895180 5.581313 4.119395 3.683170 23 H 2.578678 1.762074 5.581267 3.683140 4.119426 16 17 18 19 20 16 H 0.000000 17 H 3.922815 0.000000 18 H 3.922820 2.722315 0.000000 19 H 1.864007 3.783811 3.783810 0.000000 20 O 2.083513 2.052544 3.246059 2.068536 0.000000 21 O 2.083513 3.246054 2.052545 2.068538 2.323003 22 H 5.626992 4.534549 3.785995 6.588318 5.317967 23 H 5.626926 3.785975 4.534622 6.588276 4.792217 21 22 23 21 O 0.000000 22 H 4.792271 0.000000 23 H 5.317961 2.288046 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9746238 1.0991550 1.0085401 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0746594979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000063 0.000000 -0.000024 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.429542841165E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.45D-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 0.000528619 0.000000684 -0.000100407 2 6 -0.044687935 -0.013480993 -0.039610951 3 6 -0.003531473 -0.006710157 0.006544779 4 6 -0.003530814 0.006710156 0.006543736 5 6 -0.044685899 0.013479968 -0.039613161 6 6 0.000528687 -0.000000173 -0.000100292 7 1 0.001397770 -0.000194655 -0.000169395 8 1 -0.000495067 -0.000529530 -0.000206086 9 1 0.003806524 0.000969036 0.001118292 10 1 0.003806657 -0.000969325 0.001118363 11 1 -0.000494702 0.000529488 -0.000205993 12 1 0.001397832 0.000194597 -0.000169337 13 6 0.004491296 0.000000426 -0.001634197 14 6 0.042368492 -0.019977214 0.036728304 15 6 0.042369791 0.019977446 0.036725508 16 1 0.000080774 0.000000019 -0.000070099 17 1 -0.003034465 0.002960288 -0.002019539 18 1 -0.003034762 -0.002960686 -0.002019904 19 1 0.000380561 0.000000091 -0.000255752 20 8 0.002152631 0.002322085 -0.002717776 21 8 0.002154637 -0.002321789 -0.002717471 22 1 -0.000984526 0.000506785 0.001415639 23 1 -0.000984624 -0.000506547 0.001415739 ------------------------------------------------------------------- Cartesian Forces: Max 0.044687935 RMS 0.014709725 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 = 0.002544055 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.54699 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.122812 0.771681 -0.577990 2 6 0 0.937843 1.330101 0.197690 3 6 0 0.629043 0.675977 1.468753 4 6 0 0.628997 -0.675845 1.468801 5 6 0 0.937762 -1.330084 0.197783 6 6 0 2.122785 -0.771796 -0.577912 7 1 0 2.085392 1.152430 -1.617143 8 1 0 0.867944 2.421669 0.185876 9 1 0 0.263818 1.271593 2.297290 10 1 0 0.263732 -1.271378 2.297380 11 1 0 0.867808 -2.421652 0.186064 12 1 0 2.085390 -1.152650 -1.617027 13 6 0 -2.358743 0.000003 0.320790 14 6 0 -0.494518 -0.749830 -0.881239 15 6 0 -0.494525 0.749810 -0.881273 16 1 0 -2.198754 0.000019 1.407368 17 1 0 -0.352936 -1.350272 -1.775581 18 1 0 -0.352948 1.350230 -1.775628 19 1 0 -3.404145 0.000000 -0.014181 20 8 0 -1.710089 -1.160945 -0.252325 21 8 0 -1.710087 1.160940 -0.252355 22 1 0 3.076777 1.145954 -0.160622 23 1 0 3.076719 -1.146062 -0.160469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522387 0.000000 3 C 2.535678 1.462476 0.000000 4 C 2.918248 2.394771 1.351822 0.000000 5 C 2.534479 2.660185 2.394776 1.462481 0.000000 6 C 1.543477 2.534485 2.918245 2.535674 1.522389 7 H 1.107342 2.154542 3.445390 3.871269 3.282360 8 H 2.209218 1.093868 2.179515 3.361188 3.752421 9 H 3.460204 2.205914 1.083800 2.147619 3.410404 10 H 3.987233 3.410398 2.147619 1.083799 2.205917 11 H 3.515137 3.752424 3.361191 2.179515 1.093870 12 H 2.187246 3.282394 3.871286 3.445396 2.154545 13 C 4.635476 3.556937 3.271334 3.271283 3.556854 14 C 3.042593 2.746245 2.969474 2.605848 1.884783 15 C 2.634941 1.884828 2.605855 2.969452 2.746228 16 H 4.817992 3.615340 2.908113 2.908048 3.615246 17 H 3.473649 3.569917 3.949135 3.456162 2.358066 18 H 2.810417 2.358078 3.456144 3.949116 3.569925 19 H 5.608977 4.546088 4.350016 4.349969 4.546010 20 O 4.304908 3.663246 3.436267 2.944303 2.691156 21 O 3.866352 2.691225 2.944304 3.436200 3.663185 22 H 1.106492 2.176542 2.977775 3.459133 3.291596 23 H 2.182201 3.291573 3.459091 2.977745 2.176544 6 7 8 9 10 6 C 0.000000 7 H 2.187246 0.000000 8 H 3.515141 2.518735 0.000000 9 H 3.987228 4.319157 2.479055 0.000000 10 H 3.460197 4.951442 4.296757 2.542971 0.000000 11 H 2.209219 4.184271 4.843320 4.296759 2.479051 12 H 1.107342 2.305079 4.184302 4.951460 4.319156 13 C 4.635455 4.983374 4.036605 3.521551 3.521462 14 C 2.634912 3.288781 3.612955 3.842430 3.309164 15 C 3.042635 2.712854 2.406292 3.309170 3.842394 16 H 4.817960 5.369323 4.094029 2.910863 2.910740 17 H 2.810381 3.497723 4.423280 4.882913 4.120135 18 H 3.473726 2.451478 2.546774 4.120103 4.882880 19 H 5.608959 5.833747 4.914799 4.518163 4.518078 20 O 3.866312 4.649743 4.435471 4.039070 3.226323 21 O 4.304923 4.033408 2.903055 3.226334 4.038970 22 H 2.182200 1.761913 2.574189 3.737627 4.449549 23 H 1.106492 2.896152 4.210386 4.449500 3.737595 11 12 13 14 15 11 H 0.000000 12 H 2.518731 0.000000 13 C 4.036483 4.983379 0.000000 14 C 2.406253 2.712853 2.341466 0.000000 15 C 3.612939 3.288868 2.341469 1.499641 0.000000 16 H 4.093883 5.369311 1.098294 2.950325 2.950333 17 H 2.546786 2.451455 3.200200 1.086473 2.286959 18 H 4.423299 3.497864 3.200203 2.286969 1.086471 19 H 4.914679 5.833756 1.097757 3.127293 3.127292 20 O 2.902950 4.033378 1.448108 1.429042 2.350353 21 O 4.435393 4.649803 1.448111 2.350350 1.429040 22 H 4.210409 2.896125 5.575827 4.106998 3.664760 23 H 2.574199 1.761913 5.575781 3.664729 4.107028 16 17 18 19 20 16 H 0.000000 17 H 3.919375 0.000000 18 H 3.919380 2.700502 0.000000 19 H 1.863805 3.773015 3.773013 0.000000 20 O 2.083558 2.048907 3.235474 2.067446 0.000000 21 O 2.083558 3.235469 2.048907 2.067448 2.321885 22 H 5.621654 4.538961 3.796443 6.583085 5.314535 23 H 5.621586 3.796423 4.539034 6.583043 4.787712 21 22 23 21 O 0.000000 22 H 4.787766 0.000000 23 H 5.314528 2.292016 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9791411 1.1028010 1.0113088 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3154460525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000096 0.000000 0.000019 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.524077408612E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.50D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.47D-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=5.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.92D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=1.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000302319 -0.000081706 -0.000231776 2 6 -0.046272935 -0.014141879 -0.039356740 3 6 -0.003243934 -0.005166103 0.005283464 4 6 -0.003243375 0.005165950 0.005282487 5 6 -0.046270131 0.014140687 -0.039358535 6 6 -0.000302204 0.000082266 -0.000231673 7 1 0.001550852 -0.000173188 -0.000151932 8 1 -0.000695520 -0.000617541 -0.000376611 9 1 0.004025171 0.001013244 0.001057012 10 1 0.004025273 -0.001013553 0.001057070 11 1 -0.000695137 0.000617490 -0.000376527 12 1 0.001550901 0.000173121 -0.000151862 13 6 0.005063374 0.000000479 -0.001748334 14 6 0.042888201 -0.018546261 0.037467302 15 6 0.042890132 0.018546686 0.037464943 16 1 0.000101221 0.000000019 -0.000075560 17 1 -0.002617438 0.003049650 -0.001546249 18 1 -0.002617736 -0.003050076 -0.001546595 19 1 0.000431062 0.000000095 -0.000280609 20 8 0.003069402 0.002475094 -0.002752784 21 8 0.003071460 -0.002474751 -0.002752452 22 1 -0.001203112 0.000564283 0.001662940 23 1 -0.001203206 -0.000564005 0.001663021 ------------------------------------------------------------------- Cartesian Forces: Max 0.046272935 RMS 0.014866549 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 = 0.002017819 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.80482 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.122578 0.771644 -0.578076 2 6 0 0.923384 1.325662 0.185615 3 6 0 0.628090 0.674554 1.470191 4 6 0 0.628045 -0.674422 1.470239 5 6 0 0.923304 -1.325646 0.185708 6 6 0 2.122551 -0.771758 -0.577998 7 1 0 2.091343 1.151859 -1.617667 8 1 0 0.865009 2.419321 0.184181 9 1 0 0.278934 1.275432 2.301128 10 1 0 0.278848 -1.275218 2.301217 11 1 0 0.864874 -2.419304 0.184369 12 1 0 2.091342 -1.152079 -1.617550 13 6 0 -2.357094 0.000004 0.320235 14 6 0 -0.481266 -0.755315 -0.869586 15 6 0 -0.481273 0.755295 -0.869622 16 1 0 -2.198339 0.000019 1.407083 17 1 0 -0.361699 -1.339169 -1.780733 18 1 0 -0.361712 1.339126 -1.780782 19 1 0 -3.402465 0.000000 -0.015257 20 8 0 -1.709267 -1.160357 -0.252962 21 8 0 -1.709264 1.160351 -0.252992 22 1 0 3.071984 1.148114 -0.154056 23 1 0 3.071926 -1.148221 -0.153902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525853 0.000000 3 C 2.537384 1.470128 0.000000 4 C 2.918960 2.395374 1.348975 0.000000 5 C 2.533820 2.651308 2.395380 1.470133 0.000000 6 C 1.543402 2.533827 2.918957 2.537380 1.525854 7 H 1.107379 2.155496 3.450188 3.874494 3.279406 8 H 2.208474 1.095217 2.180405 3.358771 3.745421 9 H 3.455813 2.212065 1.083245 2.148065 3.414062 10 H 3.984886 3.414056 2.148065 1.083245 2.212069 11 H 3.513586 3.745423 3.358773 2.180404 1.095219 12 H 2.186822 3.279440 3.874512 3.450194 2.155499 13 C 4.633558 3.540767 3.269364 3.269314 3.540686 14 C 3.032587 2.723409 2.957998 2.590733 1.847090 15 C 2.620173 1.847134 2.590739 2.957976 2.723393 16 H 4.817321 3.604784 2.906489 2.906424 3.604691 17 H 3.474702 3.552364 3.950098 3.462702 2.349108 18 H 2.817842 2.349121 3.462685 3.950079 3.552373 19 H 5.606987 4.528874 4.348212 4.348166 4.528797 20 O 4.303645 3.647395 3.435024 2.944245 2.673982 21 O 3.865202 2.674050 2.944246 3.434957 3.647335 22 H 1.105846 2.182517 2.972383 3.454390 3.294200 23 H 2.183361 3.294177 3.454348 2.972352 2.182519 6 7 8 9 10 6 C 0.000000 7 H 2.186822 0.000000 8 H 3.513590 2.521312 0.000000 9 H 3.984881 4.319381 2.476577 0.000000 10 H 3.455805 4.953130 4.298261 2.550650 0.000000 11 H 2.208475 4.183869 4.838625 4.298263 2.476571 12 H 1.107379 2.303938 4.183901 4.953147 4.319379 13 C 4.633537 4.987066 4.031570 3.535434 3.535346 14 C 2.620145 3.288655 3.605717 3.841258 3.301828 15 C 3.032629 2.708355 2.385782 3.301834 3.841222 16 H 4.817289 5.373753 4.090551 2.926238 2.926117 17 H 2.817806 3.499890 4.414969 4.889595 4.132398 18 H 3.474778 2.465594 2.555924 4.132369 4.889563 19 H 5.606968 5.837501 4.909605 4.532666 4.532582 20 O 3.865163 4.653321 4.430811 4.050850 3.238770 21 O 4.303659 4.038196 2.898794 3.238781 4.050750 22 H 2.183360 1.761768 2.569263 3.720923 4.438751 23 H 1.105845 2.897329 4.208579 4.438702 3.720890 11 12 13 14 15 11 H 0.000000 12 H 2.521308 0.000000 13 C 4.031450 4.987072 0.000000 14 C 2.385744 2.708354 2.346255 0.000000 15 C 3.605702 3.288741 2.346259 1.510610 0.000000 16 H 4.090407 5.373741 1.098381 2.949931 2.949939 17 H 2.555935 2.465571 3.192030 1.088747 2.287182 18 H 4.414989 3.500031 3.192032 2.287193 1.088745 19 H 4.909487 5.837511 1.097887 3.135886 3.135885 20 O 2.898690 4.038167 1.447298 1.432575 2.357533 21 O 4.430734 4.653381 1.447301 2.357529 1.432573 22 H 4.208603 2.897303 5.569381 4.093973 3.645816 23 H 2.569272 1.761768 5.569335 3.645786 4.094002 16 17 18 19 20 16 H 0.000000 17 H 3.915206 0.000000 18 H 3.915212 2.678295 0.000000 19 H 1.863591 3.762517 3.762514 0.000000 20 O 2.083606 2.044993 3.224523 2.066362 0.000000 21 O 2.083606 3.224519 2.044993 2.066364 2.320708 22 H 5.615299 4.541238 3.804338 6.576923 5.310290 23 H 5.615231 3.804317 4.541310 6.576882 4.782234 21 22 23 21 O 0.000000 22 H 4.782287 0.000000 23 H 5.310283 2.296335 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9840685 1.1067060 1.0142455 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5888020843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000129 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.618428745300E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.06D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.81D-09 Max=5.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001211965 -0.000152078 -0.000320486 2 6 -0.046601343 -0.014329217 -0.038177983 3 6 -0.002899147 -0.003889996 0.003982696 4 6 -0.002898650 0.003889684 0.003981815 5 6 -0.046597700 0.014327810 -0.038179212 6 6 -0.001211782 0.000152693 -0.000320396 7 1 0.001665047 -0.000136441 -0.000120026 8 1 -0.000888674 -0.000678337 -0.000536177 9 1 0.004162765 0.001027718 0.000959144 10 1 0.004162839 -0.001028042 0.000959191 11 1 -0.000888275 0.000678272 -0.000536100 12 1 0.001665078 0.000136371 -0.000119942 13 6 0.005556237 0.000000530 -0.001821744 14 6 0.042206350 -0.016775496 0.037233844 15 6 0.042208926 0.016776121 0.037232029 16 1 0.000123386 0.000000020 -0.000079930 17 1 -0.002127857 0.003041097 -0.001079216 18 1 -0.002128134 -0.003041532 -0.001079522 19 1 0.000476424 0.000000101 -0.000301268 20 8 0.004016629 0.002568907 -0.002719573 21 8 0.004018747 -0.002568502 -0.002719207 22 1 -0.001404410 0.000597817 0.001881004 23 1 -0.001404491 -0.000597501 0.001881059 ------------------------------------------------------------------- Cartesian Forces: Max 0.046601343 RMS 0.014661867 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= -0.0010662408 Current lowest Hessian eigenvalue = 0.0005782494 Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005584 at pt 67 Maximum DWI gradient std dev = 0.001686079 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.06265 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.122043 0.771585 -0.578184 2 6 0 0.908651 1.321128 0.173748 3 6 0 0.627231 0.673463 1.471254 4 6 0 0.627186 -0.673331 1.471302 5 6 0 0.908572 -1.321112 0.173840 6 6 0 2.122016 -0.771700 -0.578105 7 1 0 2.097797 1.151437 -1.618064 8 1 0 0.861303 2.416736 0.181881 9 1 0 0.294803 1.279374 2.304645 10 1 0 0.294718 -1.279161 2.304735 11 1 0 0.861170 -2.416719 0.182070 12 1 0 2.097795 -1.151658 -1.617947 13 6 0 -2.355260 0.000004 0.319650 14 6 0 -0.468077 -0.760337 -0.857868 15 6 0 -0.468083 0.760318 -0.857904 16 1 0 -2.197826 0.000019 1.406776 17 1 0 -0.368776 -1.327955 -1.784282 18 1 0 -0.368790 1.327909 -1.784331 19 1 0 -3.400582 0.000000 -0.016431 20 8 0 -1.708199 -1.159739 -0.253601 21 8 0 -1.708196 1.159734 -0.253631 22 1 0 3.066362 1.150409 -0.146567 23 1 0 3.066304 -1.150515 -0.146413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529613 0.000000 3 C 2.538560 1.477224 0.000000 4 C 2.919379 2.395984 1.346794 0.000000 5 C 2.533265 2.642240 2.395990 1.477229 0.000000 6 C 1.543285 2.533271 2.919375 2.538555 1.529614 7 H 1.107351 2.157186 3.454694 3.877713 3.276991 8 H 2.207642 1.096661 2.180888 3.356477 3.738156 9 H 3.450703 2.217944 1.082671 2.148952 3.417539 10 H 3.981946 3.417532 2.148952 1.082670 2.217947 11 H 3.511847 3.738158 3.356479 2.180887 1.096663 12 H 2.186449 3.277026 3.877730 3.454699 2.157189 13 C 4.631164 3.524170 3.267261 3.267211 3.524090 14 C 3.022206 2.700390 2.946234 2.575306 1.809434 15 C 2.605210 1.809477 2.575312 2.946211 2.700375 16 H 4.816289 3.593868 2.904932 2.904867 3.593776 17 H 3.473747 3.533177 3.949205 3.466886 2.337928 18 H 2.822859 2.337942 3.466871 3.949187 3.533186 19 H 5.604489 4.511212 4.346267 4.346222 4.511137 20 O 4.301874 3.631147 3.433655 2.943790 2.656358 21 O 3.863511 2.656424 2.943791 3.433588 3.631088 22 H 1.105233 2.188028 2.965499 3.448639 3.296534 23 H 2.184611 3.296511 3.448597 2.965468 2.188029 6 7 8 9 10 6 C 0.000000 7 H 2.186448 0.000000 8 H 3.511851 2.523827 0.000000 9 H 3.981941 4.319120 2.473993 0.000000 10 H 3.450696 4.954518 4.299673 2.558535 0.000000 11 H 2.207643 4.183475 4.833456 4.299675 2.473987 12 H 1.107350 2.303095 4.183507 4.954535 4.319117 13 C 4.631143 4.991017 4.025650 3.549624 3.549537 14 C 2.605183 3.288843 3.597517 3.839778 3.294403 15 C 3.022247 2.704544 2.364771 3.294409 3.839743 16 H 4.816257 5.378456 4.086460 2.942128 2.942008 17 H 2.822822 3.501285 4.404725 4.894673 4.142784 18 H 3.473824 2.478475 2.562160 4.142757 4.894642 19 H 5.604470 5.841507 4.903428 4.547534 4.547451 20 O 3.863473 4.657134 4.425287 4.062746 3.251310 21 O 4.301888 4.043183 2.893449 3.251322 4.062647 22 H 2.184610 1.761654 2.563932 3.702244 4.426478 23 H 1.105233 2.898749 4.206553 4.426427 3.702211 11 12 13 14 15 11 H 0.000000 12 H 2.523823 0.000000 13 C 4.025531 4.991023 0.000000 14 C 2.364735 2.704543 2.350771 0.000000 15 C 3.597502 3.288928 2.350776 1.520655 0.000000 16 H 4.086317 5.378445 1.098467 2.949370 2.949379 17 H 2.562170 2.478452 3.183727 1.091005 2.286683 18 H 4.404745 3.501425 3.183730 2.286693 1.091003 19 H 4.903312 5.841517 1.098020 3.144156 3.144155 20 O 2.893348 4.043154 1.446481 1.436162 2.364252 21 O 4.425211 4.657194 1.446484 2.364248 1.436161 22 H 4.206576 2.898723 5.561905 4.080339 3.626359 23 H 2.563941 1.761653 5.561858 3.626329 4.080367 16 17 18 19 20 16 H 0.000000 17 H 3.910471 0.000000 18 H 3.910477 2.655864 0.000000 19 H 1.863369 3.752414 3.752410 0.000000 20 O 2.083656 2.040915 3.213339 2.065286 0.000000 21 O 2.083656 3.213336 2.040916 2.065289 2.319473 22 H 5.607847 4.541429 3.809731 6.569760 5.305156 23 H 5.607779 3.809708 4.541501 6.569718 4.775715 21 22 23 21 O 0.000000 22 H 4.775767 0.000000 23 H 5.305148 2.300924 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9893791 1.1108760 1.0173581 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8947640971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000163 0.000000 0.000096 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.710498898020E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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 -0.002147561 -0.000206573 -0.000356160 2 6 -0.045739113 -0.014040352 -0.036191897 3 6 -0.002514427 -0.002881431 0.002727790 4 6 -0.002513955 0.002880962 0.002727034 5 6 -0.045734599 0.014038691 -0.036192440 6 6 -0.002147284 0.000207245 -0.000356073 7 1 0.001737717 -0.000088020 -0.000075415 8 1 -0.001062196 -0.000706470 -0.000672380 9 1 0.004227457 0.001016090 0.000836438 10 1 0.004227507 -0.001016424 0.000836479 11 1 -0.001061782 0.000706385 -0.000672304 12 1 0.001737726 0.000087952 -0.000075321 13 6 0.005967265 0.000000580 -0.001857589 14 6 0.040430667 -0.014793744 0.036089826 15 6 0.040433875 0.014794569 0.036088642 16 1 0.000146992 0.000000020 -0.000083321 17 1 -0.001618501 0.002952482 -0.000660637 18 1 -0.001618740 -0.002952909 -0.000660888 19 1 0.000516244 0.000000108 -0.000317939 20 8 0.004945744 0.002602861 -0.002629014 21 8 0.004947931 -0.002602378 -0.002628608 22 1 -0.001580455 0.000606442 0.002061880 23 1 -0.001580514 -0.000606088 0.002061901 ------------------------------------------------------------------- Cartesian Forces: Max 0.045739113 RMS 0.014124953 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 = 0.000005272 at pt 29 Maximum DWI gradient std dev = 0.001487467 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.32049 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.121170 0.771509 -0.578298 2 6 0 0.893684 1.316550 0.162095 3 6 0 0.626465 0.672621 1.471963 4 6 0 0.626420 -0.672489 1.472010 5 6 0 0.893607 -1.316534 0.162187 6 6 0 2.121143 -0.771623 -0.578220 7 1 0 2.104766 1.151207 -1.618285 8 1 0 0.856785 2.413977 0.178991 9 1 0 0.311556 1.283419 2.307821 10 1 0 0.311471 -1.283208 2.307911 11 1 0 0.856653 -2.413960 0.179180 12 1 0 2.104764 -1.151427 -1.618168 13 6 0 -2.353215 0.000004 0.319030 14 6 0 -0.455014 -0.764917 -0.846115 15 6 0 -0.455019 0.764898 -0.846151 16 1 0 -2.197192 0.000020 1.406443 17 1 0 -0.374201 -1.316662 -1.786442 18 1 0 -0.374216 1.316615 -1.786493 19 1 0 -3.398463 0.000001 -0.017720 20 8 0 -1.706853 -1.159091 -0.254240 21 8 0 -1.706850 1.159085 -0.254270 22 1 0 3.059840 1.152802 -0.138078 23 1 0 3.059782 -1.152906 -0.137924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533614 0.000000 3 C 2.539191 1.483848 0.000000 4 C 2.919447 2.396578 1.345110 0.000000 5 C 2.532815 2.633084 2.396584 1.483853 0.000000 6 C 1.543132 2.532822 2.919444 2.539186 1.533615 7 H 1.107255 2.159586 3.458909 3.880889 3.275169 8 H 2.206775 1.098177 2.181088 3.354286 3.730731 9 H 3.444770 2.223536 1.082082 2.150185 3.420860 10 H 3.978325 3.420853 2.150185 1.082081 2.223539 11 H 3.509984 3.730733 3.354289 2.181086 1.098179 12 H 2.186157 3.275204 3.880906 3.458914 2.159590 13 C 4.628232 3.507175 3.264990 3.264940 3.507096 14 C 3.011487 2.677308 2.934212 2.559638 1.771929 15 C 2.590084 1.771970 2.559644 2.934189 2.677293 16 H 4.814835 3.582620 2.903398 2.903334 3.582530 17 H 3.470871 3.512568 3.946616 3.468964 2.324757 18 H 2.825566 2.324772 3.468951 3.946600 3.512578 19 H 5.601412 4.493124 4.344148 4.344102 4.493050 20 O 4.299534 3.614544 3.432101 2.942939 2.638294 21 O 3.861210 2.638358 2.942938 3.432034 3.614485 22 H 1.104663 2.192977 2.957046 3.441744 3.298537 23 H 2.185931 3.298515 3.441702 2.957015 2.192978 6 7 8 9 10 6 C 0.000000 7 H 2.186156 0.000000 8 H 3.509988 2.526311 0.000000 9 H 3.978320 4.318263 2.471306 0.000000 10 H 3.444762 4.955532 4.301028 2.566626 0.000000 11 H 2.206776 4.183190 4.827937 4.301030 2.471299 12 H 1.107254 2.302634 4.183221 4.955549 4.318259 13 C 4.628211 4.995203 4.018827 3.564190 3.564103 14 C 2.590058 3.289415 3.588457 3.838050 3.286945 15 C 3.011527 2.701467 2.343332 3.286950 3.838014 16 H 4.814803 5.383405 4.081740 2.958617 2.958497 17 H 2.825529 3.501989 4.392712 4.898334 4.151505 18 H 3.470947 2.490181 2.565676 4.151481 4.898304 19 H 5.601394 5.845735 4.896234 4.562845 4.562763 20 O 3.861172 4.661173 4.418907 4.074800 3.263995 21 O 4.299547 4.048335 2.886986 3.264006 4.074701 22 H 2.185930 1.761586 2.558231 3.681378 4.412543 23 H 1.104663 2.900424 4.204317 4.412492 3.681344 11 12 13 14 15 11 H 0.000000 12 H 2.526308 0.000000 13 C 4.018710 4.995208 0.000000 14 C 2.343297 2.701467 2.354959 0.000000 15 C 3.588444 3.289499 2.354965 1.529816 0.000000 16 H 4.081598 5.383393 1.098549 2.948615 2.948624 17 H 2.565685 2.490158 3.175392 1.093237 2.285513 18 H 4.392732 3.502129 3.175394 2.285523 1.093235 19 H 4.896120 5.845745 1.098155 3.152020 3.152020 20 O 2.886887 4.048307 1.445656 1.439719 2.370482 21 O 4.418833 4.661232 1.445659 2.370477 1.439718 22 H 4.204340 2.900398 5.553292 4.066100 3.606393 23 H 2.558239 1.761586 5.553246 3.606364 4.066126 16 17 18 19 20 16 H 0.000000 17 H 3.905311 0.000000 18 H 3.905317 2.633276 0.000000 19 H 1.863141 3.742745 3.742740 0.000000 20 O 2.083708 2.036770 3.202005 2.064214 0.000000 21 O 2.083708 3.202003 2.036771 2.064216 2.318176 22 H 5.599182 4.539603 3.812722 6.561488 5.299029 23 H 5.599114 3.812698 4.539675 6.561446 4.768058 21 22 23 21 O 0.000000 22 H 4.768110 0.000000 23 H 5.299020 2.305708 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9950390 1.1153237 1.0206585 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2335144405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000198 0.000000 0.000130 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.798294026492E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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 -0.003064087 -0.000242299 -0.000330684 2 6 -0.043690696 -0.013261451 -0.033431749 3 6 -0.002092660 -0.002099122 0.001569300 4 6 -0.002092171 0.002098504 0.001568701 5 6 -0.043685329 0.013259501 -0.033431530 6 6 -0.003063683 0.000243030 -0.000330594 7 1 0.001765903 -0.000031412 -0.000019777 8 1 -0.001205714 -0.000698020 -0.000776125 9 1 0.004221360 0.000980064 0.000698239 10 1 0.004221388 -0.000980400 0.000698284 11 1 -0.001205283 0.000697915 -0.000776045 12 1 0.001765885 0.000031350 -0.000019674 13 6 0.006289640 0.000000636 -0.001856902 14 6 0.037597381 -0.012656576 0.034032202 15 6 0.037601175 0.012657586 0.034031706 16 1 0.000171798 0.000000019 -0.000085712 17 1 -0.001128295 0.002798178 -0.000315575 18 1 -0.001128485 -0.002798583 -0.000315764 19 1 0.000549608 0.000000117 -0.000330242 20 8 0.005808395 0.002572815 -0.002486936 21 8 0.005810652 -0.002572242 -0.002486479 22 1 -0.001723377 0.000589315 0.002197687 23 1 -0.001723404 -0.000588926 0.002197669 ------------------------------------------------------------------- Cartesian Forces: Max 0.043690696 RMS 0.013259507 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 = 0.000005379 at pt 29 Maximum DWI gradient std dev = 0.001401546 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.57833 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.119908 0.771417 -0.578400 2 6 0 0.878514 1.311989 0.150675 3 6 0 0.625800 0.671964 1.472330 4 6 0 0.625755 -0.671832 1.472377 5 6 0 0.878439 -1.311974 0.150768 6 6 0 2.119882 -0.771531 -0.578321 7 1 0 2.112290 1.151215 -1.618273 8 1 0 0.851385 2.411116 0.175518 9 1 0 0.329413 1.287579 2.310648 10 1 0 0.329328 -1.287369 2.310738 11 1 0 0.851256 -2.411099 0.175707 12 1 0 2.112288 -1.151436 -1.618155 13 6 0 -2.350914 0.000004 0.318369 14 6 0 -0.442150 -0.769060 -0.834367 15 6 0 -0.442153 0.769041 -0.834404 16 1 0 -2.196400 0.000020 1.406077 17 1 0 -0.378041 -1.305265 -1.787446 18 1 0 -0.378056 1.305216 -1.787497 19 1 0 -3.396056 0.000001 -0.019150 20 8 0 -1.705187 -1.158411 -0.254884 21 8 0 -1.705182 1.158405 -0.254914 22 1 0 3.052304 1.155251 -0.128461 23 1 0 3.052245 -1.155354 -0.128307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537800 0.000000 3 C 2.539241 1.490056 0.000000 4 C 2.919101 2.397150 1.343796 0.000000 5 C 2.532479 2.623963 2.397157 1.490061 0.000000 6 C 1.542948 2.532486 2.919097 2.539236 1.537800 7 H 1.107086 2.162690 3.462826 3.883993 3.274018 8 H 2.205936 1.099742 2.181114 3.352211 3.723270 9 H 3.437862 2.228809 1.081482 2.151699 3.424060 10 H 3.973902 3.424053 2.151699 1.081482 2.228811 11 H 3.508072 3.723272 3.352214 2.181113 1.099744 12 H 2.185981 3.274052 3.884010 3.462830 2.162694 13 C 4.624665 3.489790 3.262511 3.262462 3.489713 14 C 3.000456 2.654285 2.921972 2.543805 1.734706 15 C 2.574821 1.734744 2.543810 2.921949 2.654271 16 H 4.812870 3.571049 2.901845 2.901782 3.570961 17 H 3.466144 3.490739 3.942495 3.469191 2.309861 18 H 2.826072 2.309876 3.469180 3.942479 3.490750 19 H 5.597652 4.474606 4.341816 4.341771 4.474534 20 O 4.296539 3.597619 3.430312 2.941680 2.619782 21 O 3.858202 2.619843 2.941679 3.430244 3.597562 22 H 1.104145 2.197236 2.946866 3.433519 3.300130 23 H 2.187300 3.300109 3.433477 2.946835 2.197236 6 7 8 9 10 6 C 0.000000 7 H 2.185980 0.000000 8 H 3.508076 2.528817 0.000000 9 H 3.973897 4.316673 2.468515 0.000000 10 H 3.437853 4.956084 4.302383 2.574949 0.000000 11 H 2.205936 4.183139 4.822215 4.302385 2.468509 12 H 1.107086 2.302651 4.183170 4.956100 4.316668 13 C 4.624644 4.999606 4.011058 3.579270 3.579184 14 C 2.574796 3.290460 3.578634 3.836169 3.279560 15 C 3.000494 2.699201 2.321549 3.279565 3.836134 16 H 4.812838 5.388576 4.076353 2.975867 2.975749 17 H 2.826034 3.502094 4.379064 4.900786 4.158822 18 H 3.466220 2.500835 2.566703 4.158799 4.900757 19 H 5.597634 5.850159 4.887957 4.578748 4.578666 20 O 3.858165 4.665439 4.411669 4.087104 3.276934 21 O 4.296552 4.053627 2.879339 3.276945 4.087006 22 H 2.187299 1.761586 2.552183 3.657991 4.396667 23 H 1.104144 2.902374 4.201880 4.396617 3.657956 11 12 13 14 15 11 H 0.000000 12 H 2.528813 0.000000 13 C 4.010943 4.999611 0.000000 14 C 2.321517 2.699202 2.358737 0.000000 15 C 3.578621 3.290542 2.358743 1.538101 0.000000 16 H 4.076213 5.388564 1.098628 2.947620 2.947631 17 H 2.566712 2.500812 3.167083 1.095438 2.283669 18 H 4.379084 3.502232 3.167084 2.283678 1.095435 19 H 4.887845 5.850169 1.098290 3.159366 3.159367 20 O 2.879242 4.053599 1.444821 1.443141 2.376166 21 O 4.411596 4.665498 1.444824 2.376161 1.443140 22 H 4.201903 2.902348 5.543376 4.051233 3.585909 23 H 2.552190 1.761586 5.543329 3.585881 4.051258 16 17 18 19 20 16 H 0.000000 17 H 3.899844 0.000000 18 H 3.899850 2.610481 0.000000 19 H 1.862914 3.733497 3.733492 0.000000 20 O 2.083757 2.032640 3.190554 2.063136 0.000000 21 O 2.083757 3.190553 2.032641 2.063138 2.316816 22 H 5.589119 4.535817 3.813431 6.551938 5.291761 23 H 5.589051 3.813408 4.535888 6.551896 4.759116 21 22 23 21 O 0.000000 22 H 4.759167 0.000000 23 H 5.291751 2.310605 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0010103 1.1200734 1.0241666 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6058258097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000234 0.000000 0.000164 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.879791871259E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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 -0.003918663 -0.000255910 -0.000234627 2 6 -0.040418442 -0.011969958 -0.029885095 3 6 -0.001627105 -0.001493531 0.000542598 4 6 -0.001626564 0.001492765 0.000542197 5 6 -0.040412323 0.011967726 -0.029884087 6 6 -0.003918105 0.000256698 -0.000234530 7 1 0.001745492 0.000029970 0.000045303 8 1 -0.001309606 -0.000649903 -0.000840015 9 1 0.004140988 0.000919110 0.000552351 10 1 0.004141002 -0.000919438 0.000552404 11 1 -0.001309160 0.000649775 -0.000839925 12 1 0.001745447 -0.000030020 0.000045411 13 6 0.006509259 0.000000692 -0.001817582 14 6 0.033697878 -0.010381617 0.031013961 15 6 0.033702121 0.010382759 0.031014149 16 1 0.000197649 0.000000018 -0.000086897 17 1 -0.000685928 0.002587716 -0.000058487 18 1 -0.000686058 -0.002588081 -0.000058608 19 1 0.000574840 0.000000127 -0.000337045 20 8 0.006551097 0.002470532 -0.002295025 21 8 0.006553436 -0.002469850 -0.002294508 22 1 -0.001823636 0.000545077 0.002279063 23 1 -0.001823618 -0.000544658 0.002278996 ------------------------------------------------------------------- Cartesian Forces: Max 0.040418442 RMS 0.012054588 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 = 0.000005699 at pt 19 Maximum DWI gradient std dev = 0.001440075 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.83616 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118178 0.771315 -0.578458 2 6 0 0.863164 1.307526 0.139525 3 6 0 0.625257 0.671447 1.472357 4 6 0 0.625213 -0.671316 1.472404 5 6 0 0.863091 -1.307513 0.139618 6 6 0 2.118151 -0.771428 -0.578379 7 1 0 2.120452 1.151525 -1.617940 8 1 0 0.844985 2.408245 0.171451 9 1 0 0.348733 1.291879 2.313127 10 1 0 0.348648 -1.291671 2.313217 11 1 0 0.844858 -2.408230 0.171641 12 1 0 2.120450 -1.151747 -1.617822 13 6 0 -2.348285 0.000004 0.317658 14 6 0 -0.429585 -0.772744 -0.822685 15 6 0 -0.429586 0.772725 -0.822721 16 1 0 -2.195390 0.000020 1.405668 17 1 0 -0.380368 -1.293678 -1.787538 18 1 0 -0.380384 1.293627 -1.787590 19 1 0 -3.393277 0.000002 -0.020759 20 8 0 -1.703131 -1.157696 -0.255537 21 8 0 -1.703126 1.157691 -0.255566 22 1 0 3.043570 1.157707 -0.117496 23 1 0 3.043512 -1.157807 -0.117343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542103 0.000000 3 C 2.538627 1.495873 0.000000 4 C 2.918246 2.397708 1.342764 0.000000 5 C 2.532271 2.615039 2.397715 1.495877 0.000000 6 C 1.542743 2.532278 2.918243 2.538621 1.542103 7 H 1.106838 2.166517 3.466413 3.886994 3.273658 8 H 2.205204 1.101332 2.181079 3.350295 3.715938 9 H 3.429750 2.233702 1.080877 2.153461 3.427177 10 H 3.968492 3.427169 2.153460 1.080877 2.233704 11 H 3.506208 3.715940 3.350298 2.181077 1.101334 12 H 2.185966 3.273692 3.887009 3.466416 2.166520 13 C 4.620307 3.471995 3.259773 3.259724 3.471922 14 C 2.989123 2.631458 2.909570 2.527908 1.697945 15 C 2.559447 1.697979 2.527911 2.909545 2.631445 16 H 4.810251 3.559135 2.900227 2.900163 3.559049 17 H 3.459596 3.467883 3.936993 3.467816 2.293538 18 H 2.824469 2.293552 3.467806 3.936977 3.467894 19 H 5.593039 4.455625 4.339222 4.339178 4.455556 20 O 4.292757 3.580400 3.428232 2.939988 2.600786 21 O 3.854336 2.600844 2.939986 3.428164 3.580345 22 H 1.103692 2.200608 2.934675 3.423677 3.301197 23 H 2.188694 3.301177 3.423634 2.934644 2.200608 6 7 8 9 10 6 C 0.000000 7 H 2.185965 0.000000 8 H 3.506212 2.531419 0.000000 9 H 3.968486 4.314160 2.465627 0.000000 10 H 3.429741 4.956057 4.303823 2.583550 0.000000 11 H 2.205204 4.183491 4.816475 4.303825 2.465620 12 H 1.106838 2.303272 4.183521 4.956072 4.314155 13 C 4.620287 5.004214 4.002247 3.595100 3.595015 14 C 2.559423 3.292101 3.568126 3.834287 3.272433 15 C 2.989160 2.697880 2.299529 3.272437 3.834252 16 H 4.810220 5.393947 4.070224 2.994152 2.994034 17 H 2.824431 3.501697 4.363870 4.902259 4.165053 18 H 3.459671 2.510608 2.565491 4.165032 4.902232 19 H 5.593021 5.854758 4.878467 4.595499 4.595418 20 O 3.854300 4.669950 4.403539 4.099829 3.290326 21 O 4.292769 4.059045 2.870383 3.290337 4.099732 22 H 2.188693 1.761681 2.545803 3.631539 4.378404 23 H 1.103692 2.904626 4.199244 4.378353 3.631505 11 12 13 14 15 11 H 0.000000 12 H 2.531415 0.000000 13 C 4.002134 5.004219 0.000000 14 C 2.299501 2.697881 2.361977 0.000000 15 C 3.568114 3.292182 2.361984 1.545469 0.000000 16 H 4.070086 5.393935 1.098700 2.946317 2.946329 17 H 2.565500 2.510585 3.158823 1.097605 2.281078 18 H 4.363892 3.501834 3.158824 2.281086 1.097603 19 H 4.878359 5.854768 1.098423 3.166021 3.166023 20 O 2.870289 4.059017 1.443970 1.446293 2.381206 21 O 4.403467 4.670008 1.443972 2.381199 1.446294 22 H 4.199267 2.904601 5.531884 4.035683 3.564880 23 H 2.545810 1.761681 5.531838 3.564854 4.035706 16 17 18 19 20 16 H 0.000000 17 H 3.894165 0.000000 18 H 3.894171 2.587305 0.000000 19 H 1.862693 3.724611 3.724605 0.000000 20 O 2.083801 2.028600 3.178967 2.062033 0.000000 21 O 2.083801 3.178967 2.028601 2.062035 2.315387 22 H 5.577363 4.530086 3.811975 6.540844 5.283116 23 H 5.577295 3.811951 4.530157 6.540802 4.748654 21 22 23 21 O 0.000000 22 H 4.748703 0.000000 23 H 5.283106 2.315515 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0072498 1.1251696 1.0279170 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0135350242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000273 0.000000 0.000197 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.952874478692E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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 -0.004663788 -0.000242330 -0.000054175 2 6 -0.035864226 -0.010142065 -0.025524054 3 6 -0.001103096 -0.001019558 -0.000319802 4 6 -0.001102462 0.001018653 -0.000319971 5 6 -0.035857589 0.010139603 -0.025522327 6 6 -0.004663048 0.000243172 -0.000054062 7 1 0.001670206 0.000092416 0.000118249 8 1 -0.001363697 -0.000559854 -0.000856943 9 1 0.003976469 0.000829915 0.000405891 10 1 0.003976475 -0.000830227 0.000405962 11 1 -0.001363239 0.000559706 -0.000856842 12 1 0.001670136 -0.000092450 0.000118357 13 6 0.006600124 0.000000753 -0.001732929 14 6 0.028707751 -0.007975445 0.026962359 15 6 0.028712203 0.007976619 0.026963144 16 1 0.000224479 0.000000018 -0.000086432 17 1 -0.000313154 0.002324711 0.000102752 18 1 -0.000313226 -0.002325025 0.000102695 19 1 0.000589063 0.000000137 -0.000336134 20 8 0.007107291 0.002281944 -0.002051127 21 8 0.007109701 -0.002281137 -0.002050536 22 1 -0.001868224 0.000471312 0.002293023 23 1 -0.001868149 -0.000470866 0.002292904 ------------------------------------------------------------------- Cartesian Forces: Max 0.035864226 RMS 0.010494529 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 = 0.000006136 at pt 19 Maximum DWI gradient std dev = 0.001655081 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 3.09398 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.115838 0.771208 -0.578415 2 6 0 0.847648 1.303290 0.128718 3 6 0 0.624889 0.671042 1.472025 4 6 0 0.624845 -0.670911 1.472072 5 6 0 0.847578 -1.303277 0.128812 6 6 0 2.115812 -0.771322 -0.578336 7 1 0 2.129401 1.152237 -1.617146 8 1 0 0.837365 2.405499 0.166751 9 1 0 0.370124 1.296350 2.315278 10 1 0 0.370039 -1.296143 2.315369 11 1 0 0.837240 -2.405485 0.166941 12 1 0 2.129399 -1.152459 -1.617028 13 6 0 -2.345207 0.000005 0.316879 14 6 0 -0.417478 -0.775902 -0.811177 15 6 0 -0.417477 0.775884 -0.811213 16 1 0 -2.194055 0.000020 1.405199 17 1 0 -0.381246 -1.281739 -1.787003 18 1 0 -0.381262 1.281687 -1.787055 19 1 0 -3.389989 0.000003 -0.022606 20 8 0 -1.700576 -1.156946 -0.256203 21 8 0 -1.700570 1.156941 -0.256233 22 1 0 3.033338 1.160085 -0.104810 23 1 0 3.033281 -1.160183 -0.104657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546433 0.000000 3 C 2.537177 1.501277 0.000000 4 C 2.916722 2.398273 1.341953 0.000000 5 C 2.532221 2.606567 2.398280 1.501281 0.000000 6 C 1.542530 2.532228 2.916718 2.537172 1.546432 7 H 1.106494 2.171118 3.469595 3.889837 3.274293 8 H 2.204693 1.102914 2.181108 3.348631 3.708985 9 H 3.420051 2.238107 1.080274 2.155457 3.430257 10 H 3.961785 3.430249 2.155457 1.080274 2.238108 11 H 3.504533 3.708986 3.348635 2.181106 1.102915 12 H 2.186183 3.274326 3.889852 3.469598 2.171121 13 C 4.614892 3.453734 3.256704 3.256656 3.453664 14 C 2.977485 2.609020 2.897100 2.512108 1.661948 15 C 2.543993 1.661977 2.512110 2.897075 2.609008 16 H 4.806728 3.546812 2.898479 2.898417 3.546728 17 H 3.451189 3.444204 3.930258 3.465098 2.276142 18 H 2.820799 2.276153 3.465088 3.930242 3.444218 19 H 5.587290 4.436104 4.336295 4.336252 4.436039 20 O 4.287961 3.562916 3.425799 2.937813 2.581228 21 O 3.849358 2.581282 2.937811 3.425732 3.562863 22 H 1.103329 2.202791 2.919966 3.411736 3.301557 23 H 2.190073 3.301538 3.411695 2.919936 2.202789 6 7 8 9 10 6 C 0.000000 7 H 2.186181 0.000000 8 H 3.504536 2.534228 0.000000 9 H 3.961780 4.310428 2.462661 0.000000 10 H 3.420043 4.955260 4.305475 2.592493 0.000000 11 H 2.204694 4.184499 4.810984 4.305477 2.462653 12 H 1.106494 2.304696 4.184529 4.955274 4.310422 13 C 4.614872 5.009013 3.992206 3.612081 3.611997 14 C 2.543972 3.294526 3.557006 3.832658 3.265903 15 C 2.977521 2.697732 2.277430 3.265906 3.832622 16 H 4.806697 5.399486 4.063200 3.013923 3.013806 17 H 2.820762 3.500920 4.347171 4.903041 4.170623 18 H 3.451264 2.519733 2.562297 4.170604 4.903014 19 H 5.587273 5.859511 4.867524 4.613530 4.613451 20 O 3.849323 4.674742 4.394434 4.113268 3.304513 21 O 4.287973 4.064577 2.859882 3.304523 4.113172 22 H 2.190071 1.761910 2.539114 3.601126 4.357004 23 H 1.103329 2.907216 4.196403 4.356954 3.601093 11 12 13 14 15 11 H 0.000000 12 H 2.534224 0.000000 13 C 3.992096 5.009018 0.000000 14 C 2.277405 2.697734 2.364462 0.000000 15 C 3.556995 3.294605 2.364471 1.551786 0.000000 16 H 4.063064 5.399473 1.098766 2.944589 2.944601 17 H 2.562306 2.519711 3.150608 1.099737 2.277563 18 H 4.347193 3.501056 3.150608 2.277569 1.099735 19 H 4.867418 5.859521 1.098553 3.171702 3.171706 20 O 2.859792 4.064550 1.443090 1.448975 2.385416 21 O 4.394364 4.674799 1.443093 2.385408 1.448977 22 H 4.196425 2.907192 5.518366 4.019345 3.543267 23 H 2.539122 1.761910 5.518320 3.543244 4.019366 16 17 18 19 20 16 H 0.000000 17 H 3.888359 0.000000 18 H 3.888365 2.563426 0.000000 19 H 1.862494 3.715978 3.715970 0.000000 20 O 2.083831 2.024735 3.167180 2.060877 0.000000 21 O 2.083831 3.167181 2.024735 2.060880 2.313888 22 H 5.563409 4.522352 3.808442 6.527762 5.272712 23 H 5.563342 3.808419 4.522421 6.527722 4.736283 21 22 23 21 O 0.000000 22 H 4.736330 0.000000 23 H 5.272701 2.320267 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0136975 1.1306920 1.0319688 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4601097890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000319 0.000000 0.000235 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101533756979 A.U. after 11 cycles NFock= 10 Conv=0.61D-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 -0.005236679 -0.000193554 0.000231976 2 6 -0.029986445 -0.007770949 -0.020343704 3 6 -0.000497738 -0.000639972 -0.000977875 4 6 -0.000496979 0.000638937 -0.000977781 5 6 -0.029979714 0.007768389 -0.020341468 6 6 -0.005235739 0.000194447 0.000232110 7 1 0.001530074 0.000151005 0.000197156 8 1 -0.001355594 -0.000427320 -0.000818680 9 1 0.003708919 0.000705365 0.000265854 10 1 0.003708928 -0.000705650 0.000265948 11 1 -0.001355131 0.000427160 -0.000818566 12 1 0.001529983 -0.000151016 0.000197258 13 6 0.006516084 0.000000817 -0.001589150 14 6 0.022634698 -0.005464867 0.021805315 15 6 0.022638955 0.005465895 0.021806482 16 1 0.000252172 0.000000017 -0.000083422 17 1 -0.000027855 0.002005477 0.000164908 18 1 -0.000027876 -0.002005735 0.000164901 19 1 0.000587323 0.000000148 -0.000323422 20 8 0.007382962 0.001984137 -0.001748808 21 8 0.007385422 -0.001983190 -0.001748134 22 1 -0.001837956 0.000364282 0.002219637 23 1 -0.001837814 -0.000363824 0.002219466 ------------------------------------------------------------------- Cartesian Forces: Max 0.029986445 RMS 0.008574083 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 = 0.000006557 at pt 19 Maximum DWI gradient std dev = 0.002173873 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 3.35176 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.112625 0.771116 -0.578150 2 6 0 0.831987 1.299512 0.118409 3 6 0 0.624820 0.670732 1.471287 4 6 0 0.624777 -0.670602 1.471334 5 6 0 0.831921 -1.299501 0.118504 6 6 0 2.112600 -0.771228 -0.578071 7 1 0 2.139387 1.153524 -1.615624 8 1 0 0.828112 2.403105 0.161341 9 1 0 0.394648 1.301008 2.317161 10 1 0 0.394563 -1.300803 2.317253 11 1 0 0.827991 -2.403091 0.161532 12 1 0 2.139384 -1.153745 -1.615504 13 6 0 -2.341458 0.000005 0.316010 14 6 0 -0.406129 -0.778389 -0.800092 15 6 0 -0.406126 0.778372 -0.800127 16 1 0 -2.192177 0.000020 1.404646 17 1 0 -0.380705 -1.269209 -1.786226 18 1 0 -0.380721 1.269155 -1.786278 19 1 0 -3.385950 0.000004 -0.024775 20 8 0 -1.697330 -1.156168 -0.256891 21 8 0 -1.697323 1.156163 -0.256921 22 1 0 3.021107 1.162207 -0.089745 23 1 0 3.021051 -1.162302 -0.089594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550623 0.000000 3 C 2.534528 1.506175 0.000000 4 C 2.914211 2.398894 1.341334 0.000000 5 C 2.532387 2.599014 2.398902 1.506178 0.000000 6 C 1.542344 2.532394 2.914208 2.534523 1.550622 7 H 1.106031 2.176575 3.472178 3.892401 3.276278 8 H 2.204588 1.104434 2.181376 3.347402 3.702856 9 H 3.408087 2.241825 1.079690 2.157691 3.433359 10 H 3.953219 3.433351 2.157690 1.079690 2.241825 11 H 3.503285 3.702857 3.347405 2.181375 1.104435 12 H 2.186758 3.276311 3.892416 3.472180 2.176578 13 C 4.607927 3.434897 3.253205 3.253158 3.434831 14 C 2.965527 2.587325 2.884783 2.496750 1.627312 15 C 2.528524 1.627335 2.496749 2.884757 2.587316 16 H 4.801811 3.533929 2.896510 2.896448 3.533849 17 H 3.440795 3.420027 3.922479 3.461362 2.258180 18 H 2.815030 2.258189 3.461352 3.922464 3.420043 19 H 5.579889 4.415904 4.332938 4.332895 4.415844 20 O 4.281750 3.545230 3.422944 2.935084 2.560972 21 O 3.842806 2.561021 2.935080 3.422876 3.545181 22 H 1.103101 2.203277 2.901820 3.396845 3.300896 23 H 2.191353 3.300878 3.396805 2.901791 2.203274 6 7 8 9 10 6 C 0.000000 7 H 2.186756 0.000000 8 H 3.503288 2.537420 0.000000 9 H 3.953213 4.304958 2.459689 0.000000 10 H 3.408079 4.953348 4.307535 2.601812 0.000000 11 H 2.204589 4.186592 4.806196 4.307537 2.459681 12 H 1.106031 2.307269 4.186621 4.953360 4.304951 13 C 4.607908 5.013960 3.980576 3.630908 3.630825 14 C 2.528505 3.298035 3.545365 3.831763 3.260654 15 C 2.965561 2.699150 2.255553 3.260655 3.831727 16 H 4.801781 5.405095 4.054969 3.035938 3.035823 17 H 2.814995 3.499944 4.328989 4.903568 4.176192 18 H 3.440869 2.528525 2.557409 4.176174 4.903542 19 H 5.579873 5.864363 4.854673 4.633594 4.633516 20 O 3.842772 4.679875 4.384199 4.127933 3.320114 21 O 4.281762 4.070188 2.847390 3.320123 4.127838 22 H 2.191352 1.762332 2.532212 3.565214 4.331142 23 H 1.103101 2.910180 4.193337 4.331092 3.565183 11 12 13 14 15 11 H 0.000000 12 H 2.537415 0.000000 13 C 3.980470 5.013964 0.000000 14 C 2.255533 2.699153 2.365815 0.000000 15 C 3.545355 3.298111 2.365825 1.556762 0.000000 16 H 4.054835 5.405081 1.098823 2.942237 2.942250 17 H 2.557420 2.528503 3.142428 1.101822 2.272802 18 H 4.329012 3.500077 3.142427 2.272806 1.101820 19 H 4.854572 5.864373 1.098680 3.175901 3.175906 20 O 2.847304 4.070161 1.442170 1.450856 2.388464 21 O 4.384131 4.679930 1.442172 2.388454 1.450858 22 H 4.193358 2.910157 5.502041 4.002057 3.521065 23 H 2.532219 1.762332 5.501997 3.521045 4.002076 16 17 18 19 20 16 H 0.000000 17 H 3.882530 0.000000 18 H 3.882535 2.538364 0.000000 19 H 1.862346 3.707439 3.707430 0.000000 20 O 2.083830 2.021174 3.155103 2.059623 0.000000 21 O 2.083831 3.155105 2.021174 2.059625 2.312331 22 H 5.546370 4.512445 3.802907 6.511937 5.259891 23 H 5.546304 3.802885 4.512513 6.511898 4.721350 21 22 23 21 O 0.000000 22 H 4.721395 0.000000 23 H 5.259879 2.324509 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0202355 1.1367811 1.0364235 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9510590353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000378 0.000000 0.000283 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.106503732259 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.32D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.55D-09 Max=4.68D-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 -0.005537328 -0.000098067 0.000654552 2 6 -0.022846475 -0.004914670 -0.014440255 3 6 0.000219564 -0.000326077 -0.001370772 4 6 0.000220476 0.000324927 -0.001370408 5 6 -0.022840314 0.004912251 -0.014437883 6 6 -0.005536200 0.000099007 0.000654700 7 1 0.001309106 0.000197338 0.000278774 8 1 -0.001268275 -0.000256634 -0.000714471 9 1 0.003304962 0.000532992 0.000139063 10 1 0.003304990 -0.000533237 0.000139184 11 1 -0.001267825 0.000256480 -0.000714351 12 1 0.001309006 -0.000197319 0.000278859 13 6 0.006174509 0.000000876 -0.001360599 14 6 0.015625682 -0.002953960 0.015534721 15 6 0.015629152 0.002954575 0.015535885 16 1 0.000280040 0.000000019 -0.000076211 17 1 0.000152780 0.001616999 0.000130480 18 1 0.000152793 -0.001617203 0.000130500 19 1 0.000560739 0.000000157 -0.000291175 20 8 0.007228234 0.001541352 -0.001376816 21 8 0.007230691 -0.001540255 -0.001376050 22 1 -0.001703258 0.000219844 0.002026245 23 1 -0.001703048 -0.000219393 0.002026027 ------------------------------------------------------------------- Cartesian Forces: Max 0.022846475 RMS 0.006332753 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 = 0.000006688 at pt 19 Maximum DWI gradient std dev = 0.003326751 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 3.60942 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.108007 0.771085 -0.577344 2 6 0 0.816267 1.296697 0.108976 3 6 0 0.625394 0.670523 1.470046 4 6 0 0.625351 -0.670394 1.470093 5 6 0 0.816206 -1.296688 0.109073 6 6 0 2.107982 -0.771197 -0.577265 7 1 0 2.150753 1.155708 -1.612797 8 1 0 0.816439 2.401524 0.155147 9 1 0 0.424228 1.305742 2.318959 10 1 0 0.424144 -1.305539 2.319052 11 1 0 0.816322 -2.401512 0.155339 12 1 0 2.150749 -1.155929 -1.612676 13 6 0 -2.336615 0.000006 0.315029 14 6 0 -0.396194 -0.779913 -0.790111 15 6 0 -0.396189 0.779897 -0.790145 16 1 0 -2.189253 0.000020 1.403972 17 1 0 -0.378767 -1.255858 -1.785894 18 1 0 -0.378783 1.255803 -1.785945 19 1 0 -3.380712 0.000006 -0.027348 20 8 0 -1.693052 -1.155410 -0.257601 21 8 0 -1.693044 1.155407 -0.257630 22 1 0 3.006077 1.163619 -0.071168 23 1 0 3.006023 -1.163709 -0.071019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554315 0.000000 3 C 2.529834 1.510310 0.000000 4 C 2.910005 2.399695 1.340917 0.000000 5 C 2.532904 2.593384 2.399703 1.510313 0.000000 6 C 1.542282 2.532912 2.910001 2.529829 1.554313 7 H 1.105407 2.182941 3.473621 3.894318 3.280259 8 H 2.205226 1.105792 2.182160 3.346981 3.698499 9 H 3.392571 2.244505 1.079177 2.160124 3.436551 10 H 3.941684 3.436543 2.160124 1.079177 2.244504 11 H 3.502949 3.698500 3.346985 2.182159 1.105793 12 H 2.187950 3.280290 3.894331 3.473622 2.182943 13 C 4.598430 3.415337 3.249177 3.249131 3.415276 14 C 2.953284 2.567241 2.873276 2.482755 1.595462 15 C 2.513236 1.595477 2.482751 2.873250 2.567235 16 H 4.794434 3.520161 2.894162 2.894102 3.520085 17 H 3.428285 3.396200 3.914132 3.457235 2.240653 18 H 2.807097 2.240657 3.457225 3.914117 3.396219 19 H 5.569838 4.394841 4.329049 4.329008 4.394786 20 O 4.273368 3.527590 3.419648 2.931751 2.539840 21 O 3.833785 2.539882 2.931745 3.419581 3.527545 22 H 1.103099 2.201234 2.878565 3.377417 3.298656 23 H 2.192311 3.298641 3.377378 2.878539 2.201231 6 7 8 9 10 6 C 0.000000 7 H 2.187949 0.000000 8 H 3.502952 2.541274 0.000000 9 H 3.941677 4.296755 2.456960 0.000000 10 H 3.392563 4.949581 4.310301 2.611280 0.000000 11 H 2.205226 4.190564 4.803037 4.310304 2.456953 12 H 1.105407 2.311637 4.190591 4.949591 4.296747 13 C 4.598412 5.018828 3.966687 3.652799 3.652718 14 C 2.513221 3.303087 3.533488 3.832671 3.258240 15 C 2.953317 2.702758 2.234663 3.258239 3.832635 16 H 4.794404 5.410375 4.044870 3.061437 3.061323 17 H 2.807063 3.499155 4.309594 4.904734 4.183027 18 H 3.428358 2.537430 2.551288 4.183009 4.904709 19 H 5.569823 5.869106 4.839078 4.657003 4.656928 20 O 3.833754 4.685367 4.372607 4.144733 3.338293 21 O 4.273379 4.075690 2.832084 3.338301 4.144639 22 H 2.192310 1.763027 2.525499 3.521200 4.298403 23 H 1.103099 2.913462 4.190026 4.298354 3.521172 11 12 13 14 15 11 H 0.000000 12 H 2.541270 0.000000 13 C 3.966586 5.018832 0.000000 14 C 2.234648 2.702761 2.365342 0.000000 15 C 3.533480 3.303160 2.365353 1.559810 0.000000 16 H 4.044740 5.410361 1.098869 2.938938 2.938952 17 H 2.551302 2.537408 3.134365 1.103816 2.266300 18 H 4.309619 3.499286 3.134363 2.266304 1.103816 19 H 4.838983 5.869115 1.098800 3.177645 3.177652 20 O 2.832004 4.075664 1.441203 1.451346 2.389743 21 O 4.372543 4.685420 1.441206 2.389732 1.451349 22 H 4.190047 2.913441 5.481561 3.983673 3.498512 23 H 2.525507 1.763027 5.481519 3.498496 3.983691 16 17 18 19 20 16 H 0.000000 17 H 3.876898 0.000000 18 H 3.876902 2.511662 0.000000 19 H 1.862325 3.698831 3.698821 0.000000 20 O 2.083761 2.018196 3.142784 2.058203 0.000000 21 O 2.083762 3.142788 2.018195 2.058205 2.310817 22 H 5.524623 4.500147 3.795555 6.492072 5.243517 23 H 5.524560 3.795536 4.500214 6.492036 4.702785 21 22 23 21 O 0.000000 22 H 4.702826 0.000000 23 H 5.243506 2.327328 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0265276 1.1436733 1.0414426 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4914556495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000463 0.000000 0.000355 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.110037517878 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=2.85D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.76D-06 Max=5.04D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.75D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.87D-08 Max=2.94D-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 -0.005377071 0.000053916 0.001240647 2 6 -0.014855092 -0.001838100 -0.008219923 3 6 0.001069909 -0.000061775 -0.001397011 4 6 0.001070977 0.000060546 -0.001396418 5 6 -0.014850360 0.001836166 -0.008217946 6 6 -0.005375835 -0.000052924 0.001240775 7 1 0.000984110 0.000213551 0.000354710 8 1 -0.001077806 -0.000067222 -0.000531727 9 1 0.002709150 0.000295650 0.000029474 10 1 0.002709220 -0.000295844 0.000029609 11 1 -0.001077397 0.000067096 -0.000531617 12 1 0.000984024 -0.000213493 0.000354764 13 6 0.005427330 0.000000911 -0.001003088 14 6 0.008254924 -0.000753597 0.008414090 15 6 0.008256928 0.000753462 0.008414710 16 1 0.000304836 0.000000024 -0.000061662 17 1 0.000209783 0.001136798 0.000015958 18 1 0.000209797 -0.001136968 0.000015963 19 1 0.000492817 0.000000159 -0.000224100 20 8 0.006383815 0.000909312 -0.000923980 21 8 0.006386160 -0.000908072 -0.000923128 22 1 -0.001420242 0.000040969 0.001660067 23 1 -0.001419979 -0.000040564 0.001659833 ------------------------------------------------------------------- Cartesian Forces: Max 0.014855092 RMS 0.003951181 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 = 0.006046524 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25719 NET REACTION COORDINATE UP TO THIS POINT = 3.86661 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.100997 0.771263 -0.575054 2 6 0 0.800963 1.295995 0.101429 3 6 0 0.627637 0.670458 1.468223 4 6 0 0.627596 -0.670331 1.468272 5 6 0 0.800907 -1.295988 0.101528 6 6 0 2.100975 -0.771373 -0.574976 7 1 0 2.163348 1.159237 -1.607391 8 1 0 0.801116 2.401763 0.148513 9 1 0 0.461576 1.309771 2.321236 10 1 0 0.461493 -1.309571 2.321331 11 1 0 0.801005 -2.401753 0.148707 12 1 0 2.163343 -1.159456 -1.607269 13 6 0 -2.329964 0.000007 0.314022 14 6 0 -0.389228 -0.780050 -0.783389 15 6 0 -0.389221 0.780032 -0.783422 16 1 0 -2.184011 0.000021 1.403187 17 1 0 -0.375775 -1.242365 -1.787508 18 1 0 -0.375790 1.242307 -1.787561 19 1 0 -3.373617 0.000008 -0.030028 20 8 0 -1.687317 -1.154913 -0.258282 21 8 0 -1.687306 1.154911 -0.258310 22 1 0 2.987617 1.163114 -0.047812 23 1 0 2.987567 -1.163198 -0.047667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556619 0.000000 3 C 2.521098 1.513098 0.000000 4 C 2.902462 2.400990 1.340788 0.000000 5 C 2.534073 2.591983 2.400997 1.513100 0.000000 6 C 1.542637 2.534081 2.902458 2.521094 1.556616 7 H 1.104595 2.189717 3.472278 3.894297 3.287062 8 H 2.207209 1.106770 2.183838 3.348079 3.698050 9 H 3.371378 2.245644 1.078855 2.162386 3.439800 10 H 3.925161 3.439793 2.162385 1.078855 2.245643 11 H 3.504546 3.698050 3.348083 2.183837 1.106771 12 H 2.190213 3.287091 3.894308 3.472278 2.189717 13 C 4.584617 3.395215 3.244855 3.244812 3.395160 14 C 2.941292 2.551357 2.864916 2.473043 1.570252 15 C 2.498936 1.570260 2.473037 2.864890 2.551353 16 H 4.782212 3.504882 2.891207 2.891149 3.504810 17 H 3.414549 3.375806 3.907111 3.454573 2.226188 18 H 2.797594 2.226188 3.454563 3.907098 3.375829 19 H 5.555474 4.373098 4.324846 4.324807 4.373050 20 O 4.261670 3.511108 3.416403 2.928247 2.518060 21 O 3.820832 2.518095 2.928237 3.416337 3.511068 22 H 1.103461 2.195766 2.847908 3.351079 3.294114 23 H 2.192323 3.294100 3.351043 2.847886 2.195762 6 7 8 9 10 6 C 0.000000 7 H 2.190211 0.000000 8 H 3.504549 2.546123 0.000000 9 H 3.925154 4.284016 2.455292 0.000000 10 H 3.371372 4.942284 4.313986 2.619342 0.000000 11 H 2.207209 4.197678 4.803516 4.313989 2.455285 12 H 1.104594 2.318693 4.197703 4.942292 4.284008 13 C 4.584601 5.022498 3.949619 3.679277 3.679201 14 C 2.498924 3.309903 3.522683 3.837957 3.262423 15 C 2.941324 2.708935 2.217074 3.262419 3.837922 16 H 4.782184 5.413584 4.031571 3.091503 3.091393 17 H 2.797563 3.499611 4.291028 4.908801 4.193816 18 H 3.414621 2.546878 2.545158 4.193798 4.908779 19 H 5.555462 5.872807 4.819617 4.685363 4.685292 20 O 3.820805 4.690736 4.359785 4.164891 3.360909 21 O 4.261681 4.080144 2.812898 3.360912 4.164800 22 H 2.192322 1.764007 2.520631 3.466235 4.255386 23 H 1.103461 2.916466 4.186645 4.255339 3.466212 11 12 13 14 15 11 H 0.000000 12 H 2.546118 0.000000 13 C 3.949525 5.022501 0.000000 14 C 2.217065 2.708938 2.362044 0.000000 15 C 3.522678 3.309973 2.362055 1.560083 0.000000 16 H 4.031446 5.413568 1.098901 2.934429 2.934442 17 H 2.545175 2.546857 3.127103 1.105519 2.257977 18 H 4.291055 3.499739 3.127099 2.257980 1.105519 19 H 4.819530 5.872816 1.098901 3.175314 3.175321 20 O 2.812827 4.080119 1.440266 1.449584 2.388481 21 O 4.359726 4.690787 1.440269 2.388470 1.449587 22 H 4.186665 2.916447 5.455310 3.964851 3.477199 23 H 2.520641 1.764006 5.455273 3.477188 3.964868 16 17 18 19 20 16 H 0.000000 17 H 3.872180 0.000000 18 H 3.872184 2.484673 0.000000 19 H 1.862597 3.690432 3.690419 0.000000 20 O 2.083520 2.016513 3.131367 2.056587 0.000000 21 O 2.083521 3.131373 2.016512 2.056589 2.309824 22 H 5.495810 4.486121 3.787546 6.466717 5.222314 23 H 5.495751 3.787530 4.486185 6.466686 4.679633 21 22 23 21 O 0.000000 22 H 4.679668 0.000000 23 H 5.222302 2.326312 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0313892 1.1515569 1.0471185 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0599320675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000579 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) = -0.112163940294 A.U. after 11 cycles NFock= 10 Conv=0.54D-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 -0.004403141 0.000228069 0.001887271 2 6 -0.007470152 0.000584652 -0.002950066 3 6 0.001925847 0.000132196 -0.000936510 4 6 0.001926997 -0.000133402 -0.000935851 5 6 -0.007467447 -0.000585811 -0.002948920 6 6 -0.004402018 -0.000227023 0.001887313 7 1 0.000551359 0.000162332 0.000394428 8 1 -0.000767544 0.000076350 -0.000277833 9 1 0.001871189 0.000004225 -0.000069854 10 1 0.001871329 -0.000004367 -0.000069742 11 1 -0.000767223 -0.000076427 -0.000277763 12 1 0.000551323 -0.000162238 0.000394435 13 6 0.004078450 0.000000864 -0.000470337 14 6 0.002241504 0.000412928 0.001731331 15 6 0.002241856 -0.000413947 0.001731016 16 1 0.000314045 0.000000033 -0.000034972 17 1 0.000134958 0.000567160 -0.000119087 18 1 0.000134941 -0.000567345 -0.000119139 19 1 0.000358961 0.000000142 -0.000097416 20 8 0.004492256 0.000130625 -0.000436543 21 8 0.004494289 -0.000129319 -0.000435676 22 1 -0.000956016 -0.000121417 0.001077050 23 1 -0.000955761 0.000121717 0.001076866 ------------------------------------------------------------------- Cartesian Forces: Max 0.007470152 RMS 0.001990335 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 = 0.000003544 at pt 33 Maximum DWI gradient std dev = 0.012501146 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 = 0.25523 NET REACTION COORDINATE UP TO THIS POINT = 4.12184 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.091571 0.771867 -0.569504 2 6 0 0.787552 1.298472 0.097289 3 6 0 0.633498 0.670556 1.466330 4 6 0 0.633460 -0.670432 1.466380 5 6 0 0.787502 -1.298468 0.097390 6 6 0 2.091551 -0.771975 -0.569425 7 1 0 2.173887 1.163202 -1.598263 8 1 0 0.782715 2.404618 0.143554 9 1 0 0.504266 1.310960 2.324732 10 1 0 0.504189 -1.310764 2.324831 11 1 0 0.782612 -2.404609 0.143749 12 1 0 2.173882 -1.163419 -1.598141 13 6 0 -2.321497 0.000009 0.313673 14 6 0 -0.387147 -0.779255 -0.784226 15 6 0 -0.387140 0.779234 -0.784262 16 1 0 -2.174254 0.000022 1.402705 17 1 0 -0.373692 -1.233375 -1.793010 18 1 0 -0.373709 1.233311 -1.793065 19 1 0 -3.365278 0.000012 -0.030141 20 8 0 -1.681034 -1.155258 -0.258864 21 8 0 -1.681019 1.155258 -0.258890 22 1 0 2.968774 1.159651 -0.022678 23 1 0 2.968729 -1.159727 -0.022538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556403 0.000000 3 C 2.506164 1.514030 0.000000 4 C 2.889833 2.403069 1.340987 0.000000 5 C 2.536066 2.596940 2.403074 1.514031 0.000000 6 C 1.543842 2.536074 2.889829 2.506161 1.556400 7 H 1.103750 2.194337 3.465145 3.889365 3.295015 8 H 2.210753 1.107123 2.186086 3.350832 3.703376 9 H 3.344662 2.245420 1.078737 2.163186 3.442440 10 H 3.903115 3.442434 2.163185 1.078737 2.245419 11 H 3.508861 3.703376 3.350835 2.186086 1.107123 12 H 2.193217 3.295042 3.889374 3.465144 2.194337 13 C 4.566283 3.376243 3.241952 3.241913 3.376196 14 C 2.931915 2.544393 2.865078 2.473603 1.557765 15 C 2.488008 1.557768 2.473596 2.865056 2.544393 16 H 4.762627 3.487461 2.887410 2.887355 3.487394 17 H 3.405215 3.366300 3.906749 3.457584 2.219510 18 H 2.790634 2.219507 3.457574 3.906739 3.366324 19 H 5.537497 4.352958 4.321952 4.321919 4.352918 20 O 4.247688 3.498793 3.415692 2.927184 2.498218 21 O 3.804722 2.498243 2.927168 3.415628 3.498758 22 H 1.104028 2.188924 2.812449 3.319666 3.288572 23 H 2.190807 3.288561 3.319633 2.812430 2.188922 6 7 8 9 10 6 C 0.000000 7 H 2.193216 0.000000 8 H 3.508864 2.551548 0.000000 9 H 3.903106 4.266071 2.455842 0.000000 10 H 3.344657 4.929408 4.317361 2.621724 0.000000 11 H 2.210754 4.207081 4.809227 4.317363 2.455837 12 H 1.103750 2.326621 4.207105 4.929412 4.266063 13 C 4.566269 5.021653 3.930294 3.707815 3.707746 14 C 2.487998 3.315824 3.516589 3.850875 3.277685 15 C 2.931947 2.714570 2.207097 3.277679 3.850846 16 H 4.762601 5.409725 4.013877 3.121404 3.121302 17 H 2.790605 3.503095 4.280485 4.919376 4.211090 18 H 3.405286 2.555995 2.541608 4.211072 4.919359 19 H 5.537488 5.873191 4.797723 4.715654 4.715591 20 O 3.804701 4.693577 4.347955 4.187211 3.387456 21 O 4.247699 4.080966 2.791567 3.387450 4.187124 22 H 2.190805 1.764744 2.521196 3.406909 4.205702 23 H 1.104028 2.917307 4.184590 4.205657 3.406891 11 12 13 14 15 11 H 0.000000 12 H 2.551543 0.000000 13 C 3.930211 5.021656 0.000000 14 C 2.207092 2.714573 2.356766 0.000000 15 C 3.516586 3.315891 2.356775 1.558488 0.000000 16 H 4.013761 5.409709 1.098942 2.929794 2.929807 17 H 2.541627 2.555974 3.123026 1.106368 2.251299 18 H 4.280513 3.503217 3.123020 2.251301 1.106368 19 H 4.797649 5.873201 1.098948 3.169411 3.169415 20 O 2.791509 4.080944 1.439665 1.446211 2.385888 21 O 4.347902 4.693625 1.439667 2.385880 1.446213 22 H 4.184609 2.917291 5.426312 3.949875 3.462208 23 H 2.521208 1.764744 5.426280 3.462200 3.949892 16 17 18 19 20 16 H 0.000000 17 H 3.869869 0.000000 18 H 3.869872 2.466686 0.000000 19 H 1.863220 3.684907 3.684890 0.000000 20 O 2.082967 2.017139 3.125401 2.055150 0.000000 21 O 2.082967 3.125412 2.017138 2.055152 2.310517 22 H 5.461427 4.475793 3.783105 6.439335 5.199547 23 H 5.461374 3.783091 4.475856 6.439309 4.655766 21 22 23 21 O 0.000000 22 H 4.655791 0.000000 23 H 5.199536 2.319378 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0322432 1.1593348 1.0525833 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5209793723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000621 0.000000 0.000614 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.113276372268 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.73D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.91D-07 Max=1.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.30D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-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 -0.002530359 0.000249986 0.001960885 2 6 -0.003210008 0.000958918 -0.000593704 3 6 0.002082951 0.000168174 -0.000248694 4 6 0.002084011 -0.000169171 -0.000248212 5 6 -0.003208696 -0.000959495 -0.000593184 6 6 -0.002529656 -0.000248988 0.001960820 7 1 0.000177399 0.000044611 0.000316037 8 1 -0.000422645 0.000071697 -0.000071405 9 1 0.000989240 -0.000159925 -0.000141048 10 1 0.000989427 0.000159842 -0.000141017 11 1 -0.000422431 -0.000071743 -0.000071388 12 1 0.000177418 -0.000044504 0.000316010 13 6 0.002380063 0.000000687 0.000123769 14 6 -0.000042141 0.000202588 -0.001410565 15 6 -0.000042299 -0.000203882 -0.001411328 16 1 0.000285465 0.000000036 -0.000000474 17 1 0.000017016 0.000114209 -0.000151431 18 1 0.000016983 -0.000114416 -0.000151518 19 1 0.000180968 0.000000103 0.000068585 20 8 0.001965585 -0.000288598 -0.000238794 21 8 0.001967139 0.000289695 -0.000238150 22 1 -0.000452792 -0.000117418 0.000482442 23 1 -0.000452637 0.000117592 0.000482363 ------------------------------------------------------------------- Cartesian Forces: Max 0.003210008 RMS 0.001036800 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 = 0.000000573 at pt 24 Maximum DWI gradient std dev = 0.022085793 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25317 NET REACTION COORDINATE UP TO THIS POINT = 4.37502 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.083040 0.772662 -0.560826 2 6 0 0.776199 1.301488 0.095313 3 6 0 0.642737 0.670664 1.465371 4 6 0 0.642704 -0.670544 1.465422 5 6 0 0.776154 -1.301485 0.095417 6 6 0 2.083022 -0.772765 -0.560748 7 1 0 2.180116 1.164889 -1.587340 8 1 0 0.764728 2.407622 0.141251 9 1 0 0.544270 1.309993 2.328457 10 1 0 0.544204 -1.309801 2.328558 11 1 0 0.764636 -2.407615 0.141447 12 1 0 2.180112 -1.165099 -1.587219 13 6 0 -2.312466 0.000013 0.315809 14 6 0 -0.388266 -0.778983 -0.791487 15 6 0 -0.388259 0.778956 -0.791526 16 1 0 -2.157129 0.000024 1.403822 17 1 0 -0.374146 -1.231839 -1.800849 18 1 0 -0.374164 1.231763 -1.800911 19 1 0 -3.358483 0.000017 -0.021105 20 8 0 -1.677195 -1.156016 -0.260476 21 8 0 -1.677175 1.156020 -0.260500 22 1 0 2.954268 1.156660 -0.001317 23 1 0 2.954228 -1.156728 -0.001180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554995 0.000000 3 C 2.488041 1.514202 0.000000 4 C 2.874560 2.404980 1.341207 0.000000 5 C 2.537852 2.602973 2.404983 1.514203 0.000000 6 C 1.545427 2.537859 2.874555 2.488038 1.554993 7 H 1.103175 2.195670 3.453525 3.879665 3.299361 8 H 2.214487 1.107147 2.187509 3.353121 3.709408 9 H 3.317302 2.245171 1.078590 2.162648 3.443843 10 H 3.879847 3.443840 2.162647 1.078590 2.245171 11 H 3.513622 3.709408 3.353123 2.187509 1.107147 12 H 2.194954 3.299385 3.879671 3.453524 2.195670 13 C 4.548181 3.358914 3.241063 3.241031 3.358875 14 C 2.927142 2.543767 2.873647 2.483606 1.554181 15 C 2.482051 1.554183 2.483599 2.873630 2.543769 16 H 4.736649 3.465604 2.879721 2.879673 3.465544 17 H 3.404916 3.366968 3.914302 3.466636 2.218979 18 H 2.790418 2.218978 3.466628 3.914297 3.366992 19 H 5.522540 4.336239 4.320780 4.320754 4.336209 20 O 4.236670 3.490709 3.420144 2.931951 2.483292 21 O 3.791619 2.483305 2.931926 3.420085 3.490677 22 H 1.104329 2.185017 2.780385 3.291402 3.285730 23 H 2.189685 3.285719 3.291371 2.780367 2.185016 6 7 8 9 10 6 C 0.000000 7 H 2.194953 0.000000 8 H 3.513625 2.556508 0.000000 9 H 3.879838 4.246235 2.457083 0.000000 10 H 3.317298 4.912693 4.318816 2.619794 0.000000 11 H 2.214488 4.213677 4.815237 4.318818 2.457080 12 H 1.103175 2.329988 4.213698 4.912696 4.246228 13 C 4.548171 5.016194 3.911033 3.731989 3.731934 14 C 2.482044 3.317921 3.514804 3.868785 3.299387 15 C 2.927170 2.716397 2.202727 3.299380 3.868762 16 H 4.736626 5.395892 3.990972 3.141421 3.141333 17 H 2.790391 3.509152 4.279541 4.935137 4.231011 18 H 3.404982 2.564065 2.540022 4.230995 4.935125 19 H 5.522535 5.872486 4.777425 4.740038 4.739990 20 O 3.791606 4.693188 4.338650 4.209356 3.414873 21 O 4.236678 4.079127 2.773230 3.414854 4.209278 22 H 2.189684 1.764893 2.525730 3.355510 4.161750 23 H 1.104329 2.916343 4.185545 4.161708 3.355492 11 12 13 14 15 11 H 0.000000 12 H 2.556502 0.000000 13 C 3.910963 5.016200 0.000000 14 C 2.202724 2.716402 2.352761 0.000000 15 C 3.514803 3.317982 2.352768 1.557939 0.000000 16 H 3.990868 5.395878 1.099046 2.924913 2.924926 17 H 2.540037 2.564046 3.123265 1.106386 2.249940 18 H 4.279567 3.509265 3.123256 2.249941 1.106386 19 H 4.777366 5.872499 1.098938 3.165837 3.165838 20 O 2.773189 4.079111 1.439471 1.444114 2.384845 21 O 4.338605 4.693233 1.439472 2.384842 1.444116 22 H 4.185562 2.916328 5.401563 3.942539 3.455369 23 H 2.525742 1.764893 5.401536 3.455364 3.942555 16 17 18 19 20 16 H 0.000000 17 H 3.868648 0.000000 18 H 3.868651 2.463602 0.000000 19 H 1.863779 3.686628 3.686606 0.000000 20 O 2.082464 2.019018 3.126071 2.054372 0.000000 21 O 2.082463 3.126089 2.019019 2.054373 2.312036 22 H 5.425735 4.474549 3.784526 6.417869 5.183250 23 H 5.425687 3.784512 4.474608 6.417849 4.638676 21 22 23 21 O 0.000000 22 H 4.638689 0.000000 23 H 5.183237 2.313388 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0299760 1.1648775 1.0565382 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7780602087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000579 0.000000 0.000713 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) = -0.113819236184 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.70D-06 Max=5.56D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=9.82D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.95D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.32D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.00D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000762896 0.000109140 0.001075711 2 6 -0.001189414 0.000247345 -0.000122539 3 6 0.001128048 0.000106516 0.000067876 4 6 0.001128761 -0.000107156 0.000068109 5 6 -0.001188772 -0.000247652 -0.000122376 6 6 -0.000762604 -0.000108418 0.001075597 7 1 0.000053470 -0.000008354 0.000154030 8 1 -0.000164047 0.000002623 -0.000011378 9 1 0.000396908 -0.000115960 -0.000148200 10 1 0.000397061 0.000115945 -0.000148244 11 1 -0.000163918 -0.000002664 -0.000011386 12 1 0.000053488 0.000008438 0.000154005 13 6 0.001101784 0.000000446 0.000536492 14 6 -0.000225231 0.000018038 -0.000970691 15 6 -0.000225184 -0.000018934 -0.000971209 16 1 0.000228956 0.000000029 0.000010144 17 1 -0.000011405 -0.000005790 -0.000073024 18 1 -0.000011401 0.000005651 -0.000073086 19 1 0.000065934 0.000000063 0.000173880 20 8 0.000224793 -0.000045760 -0.000501453 21 8 0.000225796 0.000046364 -0.000501313 22 1 -0.000150096 -0.000027672 0.000169544 23 1 -0.000150031 0.000027763 0.000169511 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189414 RMS 0.000448084 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 = 0.000000142 at pt 22 Maximum DWI gradient std dev = 0.032093081 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 = 0.25505 NET REACTION COORDINATE UP TO THIS POINT = 4.63007 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.079118 0.773151 -0.552325 2 6 0 0.768326 1.302390 0.094254 3 6 0 0.650879 0.670708 1.465528 4 6 0 0.650853 -0.670595 1.465580 5 6 0 0.768287 -1.302391 0.094357 6 6 0 2.079103 -0.773246 -0.552250 7 1 0 2.186288 1.165240 -1.577525 8 1 0 0.752229 2.408474 0.139929 9 1 0 0.574060 1.309624 2.330851 10 1 0 0.574009 -1.309439 2.330954 11 1 0 0.752152 -2.408471 0.140122 12 1 0 2.186284 -1.165438 -1.577409 13 6 0 -2.300991 0.000017 0.325976 14 6 0 -0.390358 -0.779000 -0.798001 15 6 0 -0.390349 0.778964 -0.798044 16 1 0 -2.118547 0.000030 1.410118 17 1 0 -0.374267 -1.232757 -1.806806 18 1 0 -0.374280 1.232664 -1.806875 19 1 0 -3.354894 0.000025 0.014464 20 8 0 -1.679451 -1.154958 -0.267801 21 8 0 -1.679425 1.154965 -0.267828 22 1 0 2.945563 1.155866 0.015696 23 1 0 2.945529 -1.155924 0.015826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554456 0.000000 3 C 2.474286 1.514334 0.000000 4 C 2.862915 2.405620 1.341304 0.000000 5 C 2.538572 2.604781 2.405621 1.514334 0.000000 6 C 1.546397 2.538576 2.862910 2.474282 1.554456 7 H 1.102839 2.196422 3.444156 3.871478 3.300775 8 H 2.216784 1.107144 2.187993 3.353848 3.711179 9 H 3.296318 2.245030 1.078378 2.162374 3.444162 10 H 3.862103 3.444161 2.162373 1.078378 2.245030 11 H 3.516111 3.711179 3.353848 2.187992 1.107144 12 H 2.195543 3.300793 3.871481 3.444154 2.196423 13 C 4.533708 3.342241 3.234492 3.234471 3.342212 14 C 2.927087 2.543787 2.882601 2.493926 1.553286 15 C 2.481669 1.553286 2.493919 2.882589 2.543788 16 H 4.697796 3.429530 2.850017 2.849981 3.429480 17 H 3.408297 3.368459 3.922024 3.474968 2.219166 18 H 2.793602 2.219167 3.474962 3.922022 3.368478 19 H 5.517922 4.324750 4.312959 4.312943 4.324730 20 O 4.233840 3.487299 3.430441 2.944407 2.478773 21 O 3.788583 2.478774 2.944375 3.430389 3.487273 22 H 1.104466 2.183576 2.757348 3.271669 3.284775 23 H 2.189701 3.284763 3.271641 2.757330 2.183575 6 7 8 9 10 6 C 0.000000 7 H 2.195542 0.000000 8 H 3.516112 2.559649 0.000000 9 H 3.862094 4.230311 2.457510 0.000000 10 H 3.296312 4.898948 4.319171 2.619063 0.000000 11 H 2.216785 4.216451 4.816945 4.319171 2.457509 12 H 1.102839 2.330678 4.216469 4.898948 4.230304 13 C 4.533700 5.011659 3.893254 3.741726 3.741690 14 C 2.481665 3.320667 3.513575 3.883577 3.316886 15 C 2.927108 2.719532 2.200132 3.316877 3.883561 16 H 4.697776 5.367990 3.956682 3.132558 3.132492 17 H 2.793579 3.515594 4.279875 4.948053 4.245723 18 H 3.408350 2.571703 2.538031 4.245710 4.948048 19 H 5.517919 5.881908 4.762859 4.745248 4.745219 20 O 3.788580 4.694958 4.333285 4.231485 3.443178 21 O 4.233842 4.081561 2.765952 3.443145 4.231421 22 H 2.189701 1.764920 2.528868 3.317773 4.130669 23 H 1.104466 2.915993 4.186991 4.130634 3.317754 11 12 13 14 15 11 H 0.000000 12 H 2.559644 0.000000 13 C 3.893204 5.011666 0.000000 14 C 2.200131 2.719539 2.349619 0.000000 15 C 3.513574 3.320715 2.349624 1.557964 0.000000 16 H 3.956599 5.367979 1.099385 2.910208 2.910221 17 H 2.538041 2.571688 3.127420 1.106274 2.250528 18 H 4.279896 3.515684 3.127409 2.250528 1.106274 19 H 4.762821 5.881923 1.098977 3.171033 3.171031 20 O 2.765934 4.081555 1.439740 1.443682 2.383903 21 O 4.333251 4.694995 1.439741 2.383904 1.443683 22 H 4.187007 2.915980 5.381319 3.941342 3.454351 23 H 2.528878 1.764919 5.381298 3.454349 3.941352 16 17 18 19 20 16 H 0.000000 17 H 3.861459 0.000000 18 H 3.861462 2.465421 0.000000 19 H 1.864511 3.704175 3.704151 0.000000 20 O 2.083797 2.019429 3.126173 2.054450 0.000000 21 O 2.083796 3.126196 2.019431 2.054452 2.309923 22 H 5.378250 4.477534 3.788011 6.405601 5.177937 23 H 5.378210 3.787999 4.477580 6.405587 4.633669 21 22 23 21 O 0.000000 22 H 4.633670 0.000000 23 H 5.177921 2.311790 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0281934 1.1668808 1.0586391 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8790060803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000819 0.000000 0.001003 Rot= 1.000000 0.000000 -0.000157 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114007689923 A.U. after 10 cycles NFock= 9 Conv=0.80D-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=9.95D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.94D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.24D-08 Max=3.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.91D-09 Max=3.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029924 0.000021116 0.000182317 2 6 -0.000134478 -0.000001995 0.000036104 3 6 0.000105995 0.000051842 0.000076845 4 6 0.000106179 -0.000052136 0.000076868 5 6 -0.000134310 0.000001888 0.000036048 6 6 -0.000029891 -0.000020833 0.000182139 7 1 0.000010125 -0.000005634 0.000042191 8 1 -0.000016287 -0.000010217 0.000003668 9 1 0.000052253 -0.000052941 -0.000091614 10 1 0.000052300 0.000052966 -0.000091692 11 1 -0.000016244 0.000010187 0.000003651 12 1 0.000010117 0.000005679 0.000042153 13 6 0.000461542 0.000000172 0.000511377 14 6 -0.000049775 -0.000006832 -0.000130013 15 6 -0.000049672 0.000006560 -0.000130172 16 1 0.000122699 0.000000016 -0.000158645 17 1 0.000007232 -0.000000545 -0.000007843 18 1 0.000007260 0.000000506 -0.000007863 19 1 0.000187730 0.000000023 0.000188406 20 8 -0.000304417 0.000196891 -0.000398141 21 8 -0.000304255 -0.000196721 -0.000398590 22 1 -0.000027106 -0.000005109 0.000016414 23 1 -0.000027073 0.000005117 0.000016390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511377 RMS 0.000141768 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 = 0.000000233 at pt 15 Maximum DWI gradient std dev = 0.087392426 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 = 0.24035 NET REACTION COORDINATE UP TO THIS POINT = 4.87041 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078420 0.773232 -0.548344 2 6 0 0.765524 1.302373 0.094172 3 6 0 0.649371 0.670728 1.465583 4 6 0 0.649351 -0.670626 1.465633 5 6 0 0.765491 -1.302378 0.094270 6 6 0 2.078404 -0.773319 -0.548278 7 1 0 2.189062 1.165304 -1.573086 8 1 0 0.748795 2.408439 0.139881 9 1 0 0.575958 1.309652 2.330959 10 1 0 0.575919 -1.309482 2.331057 11 1 0 0.748733 -2.408440 0.140063 12 1 0 2.189049 -1.165481 -1.572986 13 6 0 -2.285237 0.000025 0.342787 14 6 0 -0.390665 -0.779336 -0.801519 15 6 0 -0.390654 0.779293 -0.801567 16 1 0 -2.064387 0.000047 1.420096 17 1 0 -0.372240 -1.233600 -1.809891 18 1 0 -0.372237 1.233494 -1.809968 19 1 0 -3.349364 0.000030 0.068503 20 8 0 -1.683300 -1.152348 -0.276956 21 8 0 -1.683274 1.152358 -0.277006 22 1 0 2.942949 1.155862 0.022618 23 1 0 2.942920 -1.155917 0.022726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554514 0.000000 3 C 2.471556 1.514343 0.000000 4 C 2.860606 2.405645 1.341355 0.000000 5 C 2.538679 2.604751 2.405646 1.514343 0.000000 6 C 1.546551 2.538680 2.860603 2.471554 1.554514 7 H 1.102751 2.196588 3.442204 3.869776 3.300922 8 H 2.217083 1.107136 2.187924 3.353826 3.711135 9 H 3.291736 2.244817 1.078187 2.162331 3.444038 10 H 3.858258 3.444037 2.162331 1.078187 2.244817 11 H 3.516391 3.711135 3.353827 2.187924 1.107136 12 H 2.195618 3.300931 3.869777 3.442202 2.196588 13 C 4.520339 3.326419 3.212855 3.212844 3.326403 14 C 2.927617 2.544120 2.885154 2.496684 1.553289 15 C 2.482032 1.553289 2.496679 2.885147 2.544120 16 H 4.651389 3.385635 2.795776 2.795755 3.385607 17 H 3.409488 3.369143 3.924141 3.477017 2.219232 18 H 2.794504 2.219232 3.477013 3.924140 3.369153 19 H 5.517171 4.316139 4.288537 4.288528 4.316129 20 O 4.234624 3.487137 3.435316 2.951259 2.481309 21 O 3.790475 2.481307 2.951239 3.435287 3.487123 22 H 1.104452 2.183522 2.752818 3.267865 3.284722 23 H 2.189771 3.284715 3.267850 2.752808 2.183522 6 7 8 9 10 6 C 0.000000 7 H 2.195617 0.000000 8 H 3.516391 2.560080 0.000000 9 H 3.858253 4.226643 2.457240 0.000000 10 H 3.291732 4.895828 4.319037 2.619134 0.000000 11 H 2.217084 4.216761 4.816879 4.319037 2.457240 12 H 1.102751 2.330785 4.216770 4.895828 4.226639 13 C 4.520335 5.004777 3.879044 3.722148 3.722129 14 C 2.482030 3.321435 3.513760 3.887241 3.320899 15 C 2.927628 2.720143 2.199724 3.320894 3.887233 16 H 4.651377 5.329990 3.918329 3.084827 3.084791 17 H 2.794492 3.517255 4.280512 4.951146 4.248789 18 H 3.409516 2.573133 2.537542 4.248782 4.951143 19 H 5.517170 5.892949 4.753992 4.716139 4.716124 20 O 3.790474 4.695386 4.332210 4.238738 3.454054 21 O 4.234624 4.083500 2.768843 3.454034 4.238703 22 H 2.189771 1.764853 2.529231 3.309794 4.124275 23 H 1.104452 2.915988 4.187188 4.124255 3.309784 11 12 13 14 15 11 H 0.000000 12 H 2.560077 0.000000 13 C 3.879017 5.004780 0.000000 14 C 2.199724 2.720147 2.346538 0.000000 15 C 3.513760 3.321460 2.346540 1.558629 0.000000 16 H 3.918282 5.329982 1.099714 2.888659 2.888667 17 H 2.537547 2.573124 3.132955 1.106124 2.251398 18 H 4.280522 3.517304 3.132949 2.251398 1.106124 19 H 4.753972 5.892956 1.098908 3.180920 3.180919 20 O 2.768836 4.083498 1.440268 1.444025 2.382727 21 O 4.332192 4.695405 1.440269 2.382728 1.444026 22 H 4.187198 2.915982 5.363991 3.941722 3.454561 23 H 2.529236 1.764853 5.363979 3.454560 3.941727 16 17 18 19 20 16 H 0.000000 17 H 3.849423 0.000000 18 H 3.849426 2.467094 0.000000 19 H 1.864932 3.730077 3.730064 0.000000 20 O 2.086438 2.018754 3.124300 2.055015 0.000000 21 O 2.086438 3.124315 2.018756 2.055017 2.304706 22 H 5.325624 4.478627 3.788780 6.397754 5.178779 23 H 5.325600 3.788774 4.478651 6.397746 4.635917 21 22 23 21 O 0.000000 22 H 4.635917 0.000000 23 H 5.178769 2.311779 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267775 1.1684756 1.0611095 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9861019454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Endo\PM6\IRC.chk" B after Tr= 0.000699 0.000000 0.000953 Rot= 1.000000 0.000000 -0.000211 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) = -0.114056214233 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.62D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.11D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.77D-09 Max=3.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000707 0.000001681 0.000022881 2 6 -0.000014921 0.000001374 -0.000009847 3 6 -0.000017326 0.000007998 -0.000003308 4 6 -0.000017245 -0.000008126 -0.000003333 5 6 -0.000014853 -0.000001407 -0.000009901 6 6 0.000000705 -0.000001594 0.000022773 7 1 0.000001011 -0.000000841 0.000005185 8 1 -0.000000678 -0.000000624 -0.000000572 9 1 -0.000001891 -0.000000810 -0.000002576 10 1 -0.000001878 0.000000802 -0.000002588 11 1 -0.000000663 0.000000616 -0.000000581 12 1 0.000001005 0.000000856 0.000005153 13 6 0.000054729 0.000000212 0.000040654 14 6 -0.000032584 -0.000007806 -0.000036950 15 6 -0.000032591 0.000007799 -0.000037019 16 1 -0.000054890 0.000000029 -0.000373395 17 1 0.000004124 0.000003654 -0.000000937 18 1 0.000004146 -0.000003672 -0.000000931 19 1 0.000385284 0.000000030 0.000096580 20 8 -0.000127397 0.000216882 0.000142719 21 8 -0.000127501 -0.000217042 0.000142486 22 1 -0.000003659 -0.000000742 0.000001759 23 1 -0.000003636 0.000000733 0.000001749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385284 RMS 0.000083385 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 = 0.000000818 at pt 21 Maximum DWI gradient std dev = 0.422230800 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 = 0.25120 NET REACTION COORDINATE UP TO THIS POINT = 5.12161 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000360 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 -5.12161 2 -0.10785 -4.87041 3 -0.10766 -4.63007 4 -0.10712 -4.37502 5 -0.10600 -4.12184 6 -0.10388 -3.86661 7 -0.10035 -3.60942 8 -0.09538 -3.35176 9 -0.08913 -3.09398 10 -0.08182 -2.83616 11 -0.07368 -2.57833 12 -0.06490 -2.32049 13 -0.05569 -2.06265 14 -0.04625 -1.80482 15 -0.03680 -1.54699 16 -0.02757 -1.28916 17 -0.01888 -1.03134 18 -0.01117 -0.77352 19 -0.00504 -0.51569 20 -0.00121 -0.25787 21 0.00000 0.00000 22 -0.00096 0.25777 23 -0.00328 0.51552 24 -0.00631 0.77328 25 -0.00962 1.03106 26 -0.01298 1.28885 27 -0.01627 1.54665 28 -0.01940 1.80447 29 -0.02235 2.06229 30 -0.02508 2.32013 31 -0.02760 2.57797 32 -0.02991 2.83582 33 -0.03201 3.09367 34 -0.03392 3.35153 35 -0.03565 3.60938 36 -0.03721 3.86723 37 -0.03860 4.12507 38 -0.03986 4.38292 39 -0.04098 4.64075 40 -0.04198 4.89858 41 -0.04288 5.15641 42 -0.04368 5.41424 43 -0.04440 5.67206 44 -0.04505 5.92989 45 -0.04563 6.18772 46 -0.04615 6.44556 47 -0.04661 6.70341 48 -0.04704 6.96126 49 -0.04741 7.21913 50 -0.04776 7.47699 51 -0.04806 7.73486 52 -0.04833 7.99273 53 -0.04858 8.25061 54 -0.04880 8.50848 55 -0.04899 8.76636 56 -0.04916 9.02423 57 -0.04931 9.28211 58 -0.04945 9.53999 59 -0.04956 9.79787 60 -0.04966 10.05575 61 -0.04975 10.31363 62 -0.04983 10.57151 63 -0.04989 10.82939 64 -0.04994 11.08727 65 -0.04999 11.34515 66 -0.05003 11.60303 -------------------------------------------------------------------------- Total number of points: 65 Total number of gradient calculations: 66 Total number of Hessian calculations: 66 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078420 0.773232 -0.548344 2 6 0 0.765524 1.302373 0.094172 3 6 0 0.649371 0.670728 1.465583 4 6 0 0.649351 -0.670626 1.465633 5 6 0 0.765491 -1.302378 0.094270 6 6 0 2.078404 -0.773319 -0.548278 7 1 0 2.189062 1.165304 -1.573086 8 1 0 0.748795 2.408439 0.139881 9 1 0 0.575958 1.309652 2.330959 10 1 0 0.575919 -1.309482 2.331057 11 1 0 0.748733 -2.408440 0.140063 12 1 0 2.189049 -1.165481 -1.572986 13 6 0 -2.285237 0.000025 0.342787 14 6 0 -0.390665 -0.779336 -0.801519 15 6 0 -0.390654 0.779293 -0.801567 16 1 0 -2.064387 0.000047 1.420096 17 1 0 -0.372240 -1.233600 -1.809891 18 1 0 -0.372237 1.233494 -1.809968 19 1 0 -3.349364 0.000030 0.068503 20 8 0 -1.683300 -1.152348 -0.276956 21 8 0 -1.683274 1.152358 -0.277006 22 1 0 2.942949 1.155862 0.022618 23 1 0 2.942920 -1.155917 0.022726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554514 0.000000 3 C 2.471556 1.514343 0.000000 4 C 2.860606 2.405645 1.341355 0.000000 5 C 2.538679 2.604751 2.405646 1.514343 0.000000 6 C 1.546551 2.538680 2.860603 2.471554 1.554514 7 H 1.102751 2.196588 3.442204 3.869776 3.300922 8 H 2.217083 1.107136 2.187924 3.353826 3.711135 9 H 3.291736 2.244817 1.078187 2.162331 3.444038 10 H 3.858258 3.444037 2.162331 1.078187 2.244817 11 H 3.516391 3.711135 3.353827 2.187924 1.107136 12 H 2.195618 3.300931 3.869777 3.442202 2.196588 13 C 4.520339 3.326419 3.212855 3.212844 3.326403 14 C 2.927617 2.544120 2.885154 2.496684 1.553289 15 C 2.482032 1.553289 2.496679 2.885147 2.544120 16 H 4.651389 3.385635 2.795776 2.795755 3.385607 17 H 3.409488 3.369143 3.924141 3.477017 2.219232 18 H 2.794504 2.219232 3.477013 3.924140 3.369153 19 H 5.517171 4.316139 4.288537 4.288528 4.316129 20 O 4.234624 3.487137 3.435316 2.951259 2.481309 21 O 3.790475 2.481307 2.951239 3.435287 3.487123 22 H 1.104452 2.183522 2.752818 3.267865 3.284722 23 H 2.189771 3.284715 3.267850 2.752808 2.183522 6 7 8 9 10 6 C 0.000000 7 H 2.195617 0.000000 8 H 3.516391 2.560080 0.000000 9 H 3.858253 4.226643 2.457240 0.000000 10 H 3.291732 4.895828 4.319037 2.619134 0.000000 11 H 2.217084 4.216761 4.816879 4.319037 2.457240 12 H 1.102751 2.330785 4.216770 4.895828 4.226639 13 C 4.520335 5.004777 3.879044 3.722148 3.722129 14 C 2.482030 3.321435 3.513760 3.887241 3.320899 15 C 2.927628 2.720143 2.199724 3.320894 3.887233 16 H 4.651377 5.329990 3.918329 3.084827 3.084791 17 H 2.794492 3.517255 4.280512 4.951146 4.248789 18 H 3.409516 2.573133 2.537542 4.248782 4.951143 19 H 5.517170 5.892949 4.753992 4.716139 4.716124 20 O 3.790474 4.695386 4.332210 4.238738 3.454054 21 O 4.234624 4.083500 2.768843 3.454034 4.238703 22 H 2.189771 1.764853 2.529231 3.309794 4.124275 23 H 1.104452 2.915988 4.187188 4.124255 3.309784 11 12 13 14 15 11 H 0.000000 12 H 2.560077 0.000000 13 C 3.879017 5.004780 0.000000 14 C 2.199724 2.720147 2.346538 0.000000 15 C 3.513760 3.321460 2.346540 1.558629 0.000000 16 H 3.918282 5.329982 1.099714 2.888659 2.888667 17 H 2.537547 2.573124 3.132955 1.106124 2.251398 18 H 4.280522 3.517304 3.132949 2.251398 1.106124 19 H 4.753972 5.892956 1.098908 3.180920 3.180919 20 O 2.768836 4.083498 1.440268 1.444025 2.382727 21 O 4.332192 4.695405 1.440269 2.382728 1.444026 22 H 4.187198 2.915982 5.363991 3.941722 3.454561 23 H 2.529236 1.764853 5.363979 3.454560 3.941727 16 17 18 19 20 16 H 0.000000 17 H 3.849423 0.000000 18 H 3.849426 2.467094 0.000000 19 H 1.864932 3.730077 3.730064 0.000000 20 O 2.086438 2.018754 3.124300 2.055015 0.000000 21 O 2.086438 3.124315 2.018756 2.055017 2.304706 22 H 5.325624 4.478627 3.788780 6.397754 5.178779 23 H 5.325600 3.788774 4.478651 6.397746 4.635917 21 22 23 21 O 0.000000 22 H 4.635917 0.000000 23 H 5.178769 2.311779 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267775 1.1684756 1.0611095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16086 -1.10565 -1.04402 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95214 -0.85726 -0.80243 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63754 -0.61710 -0.58681 Alpha occ. eigenvalues -- -0.55831 -0.53879 -0.51919 -0.51495 -0.50929 Alpha occ. eigenvalues -- -0.48823 -0.48545 -0.47211 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38061 -0.37890 -0.35036 Alpha virt. eigenvalues -- 0.03704 0.06154 0.08177 0.11361 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 0.20016 0.20334 0.20883 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22707 0.22744 Alpha virt. eigenvalues -- 0.23015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.271161 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122496 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.159079 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159082 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122496 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271161 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867850 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858974 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854599 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854599 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858974 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867850 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.773277 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.899103 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.899102 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.883920 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862712 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862713 19 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.865751 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483936 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.483937 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.858614 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.858613 Mulliken charges: 1 1 C -0.271161 2 C -0.122496 3 C -0.159079 4 C -0.159082 5 C -0.122496 6 C -0.271161 7 H 0.132150 8 H 0.141026 9 H 0.145401 10 H 0.145401 11 H 0.141026 12 H 0.132150 13 C 0.226723 14 C 0.100897 15 C 0.100898 16 H 0.116080 17 H 0.137288 18 H 0.137287 19 H 0.134249 20 O -0.483936 21 O -0.483937 22 H 0.141386 23 H 0.141387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002376 2 C 0.018530 3 C -0.013679 4 C -0.013682 5 C 0.018530 6 C 0.002376 13 C 0.477052 14 C 0.238185 15 C 0.238185 20 O -0.483936 21 O -0.483937 APT charges: 1 1 C -0.271161 2 C -0.122496 3 C -0.159079 4 C -0.159082 5 C -0.122496 6 C -0.271161 7 H 0.132150 8 H 0.141026 9 H 0.145401 10 H 0.145401 11 H 0.141026 12 H 0.132150 13 C 0.226723 14 C 0.100897 15 C 0.100898 16 H 0.116080 17 H 0.137288 18 H 0.137287 19 H 0.134249 20 O -0.483936 21 O -0.483937 22 H 0.141386 23 H 0.141387 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002376 2 C 0.018530 3 C -0.013679 4 C -0.013682 5 C 0.018530 6 C 0.002376 13 C 0.477052 14 C 0.238185 15 C 0.238185 20 O -0.483936 21 O -0.483937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2724 Y= 0.0000 Z= -0.0536 Tot= 2.2730 N-N= 3.879861019454D+02 E-N=-6.995744800007D+02 KE=-3.767436339971D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.560 0.000 61.819 -5.063 -0.001 43.105 This type of calculation cannot be archived. Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 1 hours 16 minutes 6.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 18:18:35 2017.