Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1728. 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 03-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Di els-Alder Endo PM6 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=400,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=400,44=3,57=2,71=1,131=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=400,44=3,71=1,131=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=400,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.6225 0.69959 -0.95603 H -0.29529 1.41419 -1.68687 C -0.62244 -0.69977 -0.95581 H -0.29499 -1.41459 -1.68632 O -1.74916 -1.16426 -0.24382 O -1.7492 1.16424 -0.2441 C -2.40382 0.00004 0.32821 H -3.44945 -0.00002 -0.00405 H -2.23723 0.00017 1.41336 C 0.6001 -0.70372 1.4526 C 0.99045 -1.35665 0.29121 C 0.99064 1.35673 0.29081 C 0.60021 0.70422 1.4524 H 0.13821 -1.24899 2.27038 H 0.83601 -2.43004 0.1893 H 0.83642 2.43013 0.18858 H 0.13836 1.24979 2.27001 C 2.08118 0.77111 -0.57416 H 3.05471 1.13657 -0.18215 H 2.01895 1.15681 -1.60852 C 2.08093 -0.77146 -0.57412 H 3.05448 -1.13725 -0.18253 H 2.01814 -1.15717 -1.60846 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 = 400 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622495 0.699592 -0.956026 2 1 0 -0.295291 1.414190 -1.686868 3 6 0 -0.622435 -0.699766 -0.955810 4 1 0 -0.294986 -1.414585 -1.686315 5 8 0 -1.749160 -1.164261 -0.243823 6 8 0 -1.749204 1.164237 -0.244095 7 6 0 -2.403815 0.000041 0.328211 8 1 0 -3.449446 -0.000017 -0.004054 9 1 0 -2.237233 0.000173 1.413357 10 6 0 0.600103 -0.703721 1.452595 11 6 0 0.990447 -1.356651 0.291206 12 6 0 0.990641 1.356732 0.290805 13 6 0 0.600209 0.704221 1.452403 14 1 0 0.138209 -1.248989 2.270377 15 1 0 0.836012 -2.430042 0.189295 16 1 0 0.836419 2.430127 0.188583 17 1 0 0.138361 1.249788 2.270007 18 6 0 2.081184 0.771106 -0.574155 19 1 0 3.054705 1.136567 -0.182151 20 1 0 2.018950 1.156805 -1.608519 21 6 0 2.080925 -0.771455 -0.574124 22 1 0 3.054478 -1.137247 -0.182534 23 1 0 2.018140 -1.157167 -1.608459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073239 0.000000 3 C 1.399358 2.260593 0.000000 4 H 2.260604 2.828775 1.073232 0.000000 5 O 2.291409 3.293102 1.411450 2.063508 0.000000 6 O 1.411458 2.063476 2.291431 3.293186 2.328498 7 C 2.304721 3.241332 2.304724 3.241395 1.453064 8 H 3.063879 3.844547 3.063899 3.844688 2.074591 9 H 2.951363 3.921986 2.951345 3.921968 2.083355 10 C 3.043926 3.891466 2.700931 3.340549 2.934104 11 C 2.895739 3.639156 2.141947 2.359297 2.797984 12 C 2.142108 2.359685 2.895729 3.638961 3.761348 13 C 2.701029 3.340808 3.043933 3.891306 3.447890 14 H 3.845168 4.789596 3.359837 3.983779 3.144923 15 H 3.637803 4.424698 2.536176 2.414171 2.910826 16 H 2.536397 2.414583 3.637873 4.424605 4.448800 17 H 3.359897 3.983961 3.845187 4.789484 3.963548 18 C 2.731450 2.701725 3.101400 3.414722 4.304219 19 H 3.783071 3.682896 4.182347 4.471165 5.326794 20 H 2.758989 2.329828 3.293903 3.460115 4.631241 21 C 3.101340 3.414915 2.731113 2.701025 3.864317 22 H 4.182391 4.471443 3.782728 3.682008 4.804105 23 H 3.293353 3.459767 2.758225 2.328707 4.006848 6 7 8 9 10 6 O 0.000000 7 C 1.453066 0.000000 8 H 2.074592 1.097153 0.000000 9 H 2.083354 1.097858 1.865078 0.000000 10 C 3.447792 3.283755 4.360719 2.923608 0.000000 11 C 3.761265 3.655543 4.651912 3.676699 1.388348 12 C 2.798200 3.655727 4.652105 3.676894 2.397445 13 C 2.934188 3.283875 4.360840 2.923745 1.407942 14 H 3.963402 3.434235 4.427667 2.817377 1.086016 15 H 4.448596 4.052293 4.930269 4.104766 2.152153 16 H 2.911208 4.052645 4.930654 4.105129 3.387414 17 H 3.144985 3.434399 4.427835 2.817594 2.167387 18 C 3.864630 4.639399 5.613155 4.815939 2.911431 19 H 4.804388 5.598893 6.605113 5.642840 3.476223 20 H 4.007579 4.964864 5.815144 5.346459 3.852934 21 C 4.304150 4.639214 5.612940 4.815805 2.510978 22 H 5.326911 5.598861 6.605011 5.642942 2.980864 23 H 4.630690 4.964223 5.814431 5.345934 3.403894 11 12 13 14 15 11 C 0.000000 12 C 2.713383 0.000000 13 C 2.397469 1.388351 0.000000 14 H 2.157549 3.381587 2.167384 0.000000 15 H 1.089222 3.791289 3.387425 2.492532 0.000000 16 H 3.791298 1.089225 2.152159 4.284537 4.860169 17 H 3.381601 2.157559 1.086013 2.498777 4.284534 18 C 2.542815 1.510099 2.510916 3.993407 3.518616 19 H 3.271294 2.128972 2.980477 4.495745 4.216784 20 H 3.314247 2.169060 3.403954 4.936686 4.182935 21 C 1.510097 2.542833 2.911520 3.477552 2.209871 22 H 2.129035 3.271606 3.476702 3.812333 2.594449 23 H 2.169026 3.314008 3.852813 4.311373 2.499911 16 17 18 19 20 16 H 0.000000 17 H 2.492551 0.000000 18 C 2.209878 3.477493 0.000000 19 H 2.594520 3.811950 1.111293 0.000000 20 H 2.499861 4.311406 1.105688 1.762874 0.000000 21 C 3.518614 3.993502 1.542561 2.177714 2.189064 22 H 4.217069 4.496291 2.177723 2.273814 2.892823 23 H 4.182643 4.936547 2.189063 2.893102 2.313972 21 22 23 21 C 0.000000 22 H 1.111284 0.000000 23 H 1.105696 1.762854 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9533479 1.0814841 0.9943326 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1444063319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615376399730E-02 A.U. after 18 cycles NFock= 17 Conv=0.42D-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=5.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76551 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55263 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48622 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38880 -0.30845 -0.29895 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.993880 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.825330 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993845 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.825327 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.425879 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425870 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.786553 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871897 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.873674 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.174456 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.096676 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096636 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.174493 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856691 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867939 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867944 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856687 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264559 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.857818 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.870733 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.264549 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857826 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.870738 Mulliken charges: 1 1 C 0.006120 2 H 0.174670 3 C 0.006155 4 H 0.174673 5 O -0.425879 6 O -0.425870 7 C 0.213447 8 H 0.128103 9 H 0.126326 10 C -0.174456 11 C -0.096676 12 C -0.096636 13 C -0.174493 14 H 0.143309 15 H 0.132061 16 H 0.132056 17 H 0.143313 18 C -0.264559 19 H 0.142182 20 H 0.129267 21 C -0.264549 22 H 0.142174 23 H 0.129262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.180790 3 C 0.180828 5 O -0.425879 6 O -0.425870 7 C 0.467876 10 C -0.031147 11 C 0.035385 12 C 0.035419 13 C -0.031180 18 C 0.006890 21 C 0.006887 APT charges: 1 1 C 0.006120 2 H 0.174670 3 C 0.006155 4 H 0.174673 5 O -0.425879 6 O -0.425870 7 C 0.213447 8 H 0.128103 9 H 0.126326 10 C -0.174456 11 C -0.096676 12 C -0.096636 13 C -0.174493 14 H 0.143309 15 H 0.132061 16 H 0.132056 17 H 0.143313 18 C -0.264559 19 H 0.142182 20 H 0.129267 21 C -0.264549 22 H 0.142174 23 H 0.129262 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.180790 3 C 0.180828 5 O -0.425879 6 O -0.425870 7 C 0.467876 10 C -0.031147 11 C 0.035385 12 C 0.035419 13 C -0.031180 18 C 0.006890 21 C 0.006887 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1536 Y= -0.0003 Z= -0.8201 Tot= 1.4154 N-N= 3.821444063319D+02 E-N=-6.880813011011D+02 KE=-3.752897357298D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.128 0.001 83.074 0.859 -0.002 68.595 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006441 0.000004972 -0.000002339 2 1 0.000008921 -0.000001741 0.000007484 3 6 -0.000004037 0.000003420 0.000000775 4 1 -0.000006945 0.000000346 -0.000007583 5 8 -0.000005466 -0.000004487 0.000003863 6 8 0.000002680 -0.000003658 0.000000902 7 6 -0.000004864 0.000001563 -0.000004179 8 1 0.000000364 -0.000000677 0.000000006 9 1 -0.000001318 0.000000153 -0.000000094 10 6 0.000008009 -0.000002767 0.000007453 11 6 -0.000002647 0.000002213 -0.000002685 12 6 0.000000874 0.000002096 0.000001306 13 6 -0.000002543 0.000001437 -0.000004546 14 1 0.000000721 -0.000000609 0.000000291 15 1 0.000002555 -0.000003052 0.000002252 16 1 -0.000003266 -0.000002485 -0.000003520 17 1 0.000000592 0.000000853 0.000000984 18 6 -0.000003990 0.000000525 -0.000000594 19 1 0.000000526 -0.000000045 -0.000002245 20 1 -0.000002416 0.000000244 0.000000329 21 6 0.000003703 0.000001552 -0.000000227 22 1 -0.000000475 0.000000195 0.000002399 23 1 0.000002580 -0.000000049 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008921 RMS 0.000003339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2579 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597393 0.692555 -0.971610 2 1 0 -0.242802 1.420978 -1.675221 3 6 0 -0.597333 -0.692736 -0.971399 4 1 0 -0.242495 -1.421369 -1.674658 5 8 0 -1.711394 -1.164674 -0.247268 6 8 0 -1.711440 1.164645 -0.247540 7 6 0 -2.366835 0.000038 0.324553 8 1 0 -3.412453 -0.000020 -0.007557 9 1 0 -2.199564 0.000171 1.409569 10 6 0 0.639320 -0.709349 1.445374 11 6 0 1.040685 -1.360578 0.299806 12 6 0 1.040878 1.360655 0.299403 13 6 0 0.639427 0.709843 1.445181 14 1 0 0.165379 -1.246434 2.261906 15 1 0 0.875378 -2.431112 0.185212 16 1 0 0.875787 2.431193 0.184500 17 1 0 0.165530 1.247227 2.261536 18 6 0 2.118297 0.770992 -0.578279 19 1 0 3.094111 1.135706 -0.189439 20 1 0 2.052952 1.157207 -1.611952 21 6 0 2.118037 -0.771347 -0.578248 22 1 0 3.093881 -1.136393 -0.189822 23 1 0 2.052139 -1.157574 -1.611889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073034 0.000000 3 C 1.385291 2.255847 0.000000 4 H 2.255860 2.842347 1.073028 0.000000 5 O 2.283631 3.298698 1.410044 2.064219 0.000000 6 O 1.410052 2.064189 2.283652 3.298777 2.329318 7 C 2.300118 3.244947 2.300123 3.245006 1.453663 8 H 3.055098 3.853184 3.055118 3.853322 2.075447 9 H 2.952349 3.919635 2.952333 3.919611 2.083334 10 C 3.055587 3.880020 2.714844 3.319513 2.932271 11 C 2.918073 3.644876 2.178320 2.355579 2.812758 12 C 2.178477 2.355974 2.918062 3.644670 3.775067 13 C 2.714940 3.319782 3.055594 3.879851 3.450298 14 H 3.846704 4.773120 3.367873 3.961502 3.134473 15 H 3.642059 4.421554 2.555108 2.393394 2.912438 16 H 2.555330 2.393813 3.642131 4.421454 4.450864 17 H 3.367929 3.961689 3.846724 4.772998 3.954011 18 C 2.745148 2.683385 3.109935 3.403209 4.303825 19 H 3.799391 3.663866 4.193020 4.458413 5.328036 20 H 2.765911 2.311723 3.294937 3.452834 4.628585 21 C 3.109872 3.403411 2.744810 2.682677 3.863781 22 H 4.193060 4.458701 3.799047 3.662970 4.805702 23 H 3.294382 3.452491 2.765141 2.310600 4.003302 6 7 8 9 10 6 O 0.000000 7 C 1.453665 0.000000 8 H 2.075448 1.097093 0.000000 9 H 2.083333 1.097834 1.865301 0.000000 10 C 3.450201 3.285794 4.362456 2.926424 0.000000 11 C 3.774987 3.669207 4.666479 3.685433 1.377504 12 C 2.812973 3.669389 4.666671 3.685627 2.399878 13 C 2.932358 3.285915 4.362577 2.926562 1.419192 14 H 3.953868 3.423323 4.416434 2.805968 1.086188 15 H 4.450659 4.054856 4.932835 4.106757 2.146672 16 H 2.912825 4.055210 4.933223 4.107121 3.392451 17 H 3.134533 3.423486 4.416602 2.806183 2.172277 18 C 3.864096 4.639601 5.613322 4.815561 2.911007 19 H 4.805989 5.601416 6.607445 5.645286 3.478914 20 H 4.004038 4.962218 5.812393 5.343427 3.850926 21 C 4.303757 4.639414 5.613106 4.815426 2.507089 22 H 5.328153 5.601382 6.607340 5.645386 2.980118 23 H 4.628031 4.961573 5.811676 5.342898 3.397620 11 12 13 14 15 11 C 0.000000 12 C 2.721232 0.000000 13 C 2.399902 1.377507 0.000000 14 H 2.151517 3.378583 2.172275 0.000000 15 H 1.089267 3.797095 3.392461 2.494037 0.000000 16 H 3.797105 1.089270 2.146678 4.283133 4.862305 17 H 3.378598 2.151526 1.086184 2.493661 4.283128 18 C 2.544774 1.509590 2.507028 3.993814 3.518699 19 H 3.269151 2.122577 2.979734 4.501239 4.217266 20 H 3.319449 2.172318 3.397683 4.934288 4.182405 21 C 1.509589 2.544794 2.911095 3.479232 2.209501 22 H 2.122642 3.269467 3.479392 3.820890 2.595901 23 H 2.172287 3.319211 3.850802 4.309762 2.497246 16 17 18 19 20 16 H 0.000000 17 H 2.494056 0.000000 18 C 2.209509 3.479174 0.000000 19 H 2.595973 3.820511 1.111946 0.000000 20 H 2.497198 4.309800 1.105401 1.762957 0.000000 21 C 3.518697 3.993908 1.542339 2.177325 2.189087 22 H 4.217550 4.501782 2.177334 2.272099 2.892505 23 H 4.182113 4.934145 2.189086 2.892785 2.314781 21 22 23 21 C 0.000000 22 H 1.111937 0.000000 23 H 1.105409 1.762938 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9491103 1.0784371 0.9917901 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9796512126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.071571 -0.000005 -0.007550 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710769357772E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-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=6.01D-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 -0.007915783 -0.002532923 -0.007694833 2 1 0.000608903 0.000103052 0.000974517 3 6 -0.007926081 0.002540190 -0.007693685 4 1 0.000593053 -0.000103742 0.000959945 5 8 -0.000233653 -0.000328152 0.000617199 6 8 -0.000226806 0.000320365 0.000613586 7 6 -0.000649876 0.000001573 0.000353469 8 1 -0.000044459 -0.000000709 0.000032342 9 1 -0.000017019 0.000000180 0.000019872 10 6 0.000554409 -0.002548771 -0.000931354 11 6 0.008155441 -0.003128191 0.007029086 12 6 0.008158396 0.003133125 0.007031531 13 6 0.000544087 0.002546959 -0.000944022 14 1 -0.000526855 0.000158796 -0.000255707 15 1 0.000203127 -0.000073579 0.000086188 16 1 0.000197423 0.000068098 0.000080457 17 1 -0.000527064 -0.000158568 -0.000255022 18 6 -0.000334422 -0.000036719 0.000156176 19 1 0.000121727 -0.000067641 -0.000235220 20 1 -0.000266154 0.000026369 0.000064604 21 6 -0.000327570 0.000038786 0.000157046 22 1 0.000120546 0.000067662 -0.000230605 23 1 -0.000261370 -0.000026158 0.000064429 ------------------------------------------------------------------- Cartesian Forces: Max 0.008158396 RMS 0.002769579 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 = 0.000019541 at pt 24 Maximum DWI gradient std dev = 0.030199387 at pt 22 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 0.25779 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610585 0.687466 -0.984045 2 1 0 -0.230221 1.426845 -1.660794 3 6 0 -0.610545 -0.687648 -0.983846 4 1 0 -0.230175 -1.427181 -1.660420 5 8 0 -1.711804 -1.165109 -0.246502 6 8 0 -1.711836 1.165074 -0.246782 7 6 0 -2.367877 0.000039 0.325113 8 1 0 -3.413472 -0.000019 -0.006901 9 1 0 -2.199917 0.000176 1.409988 10 6 0 0.640397 -0.713867 1.443431 11 6 0 1.053943 -1.365405 0.311858 12 6 0 1.054142 1.365487 0.311461 13 6 0 0.640483 0.714357 1.443223 14 1 0 0.154965 -1.243984 2.257794 15 1 0 0.880085 -2.433328 0.187446 16 1 0 0.880410 2.433381 0.186666 17 1 0 0.155093 1.244775 2.257414 18 6 0 2.117920 0.770947 -0.577993 19 1 0 3.096945 1.134445 -0.194451 20 1 0 2.047687 1.157491 -1.611024 21 6 0 2.117672 -0.771297 -0.577952 22 1 0 3.096701 -1.135110 -0.194737 23 1 0 2.046969 -1.157869 -1.610945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072076 0.000000 3 C 1.375113 2.252550 0.000000 4 H 2.252538 2.854026 1.072075 0.000000 5 O 2.277869 3.303564 1.408693 2.064721 0.000000 6 O 1.408695 2.064737 2.277868 3.303556 2.330183 7 C 2.296633 3.247949 2.296628 3.247933 1.454216 8 H 3.046903 3.860620 3.046908 3.860609 2.076178 9 H 2.954613 3.917242 2.954597 3.917224 2.083291 10 C 3.069418 3.869991 2.730791 3.301606 2.931270 11 C 2.943517 3.651998 2.215565 2.354285 2.828647 12 C 2.215708 2.354388 2.943529 3.651955 3.790211 13 C 2.730847 3.301619 3.069422 3.869991 3.452654 14 H 3.850465 4.757838 3.376944 3.941357 3.124508 15 H 3.651553 4.421504 2.577073 2.378995 2.917976 16 H 2.577179 2.379018 3.651557 4.421433 4.456046 17 H 3.376968 3.941316 3.850484 4.757857 3.944926 18 C 2.759816 2.667662 3.120374 3.393665 4.304066 19 H 3.816940 3.647697 4.205788 4.447552 5.330547 20 H 2.771360 2.294318 3.296071 3.445522 4.624950 21 C 3.120302 3.393666 2.759513 2.667265 3.863914 22 H 4.205800 4.447622 3.816620 3.647140 4.808878 23 H 3.295581 3.445116 2.770693 2.293547 3.998766 6 7 8 9 10 6 O 0.000000 7 C 1.454221 0.000000 8 H 2.076186 1.097042 0.000000 9 H 2.083290 1.097800 1.865553 0.000000 10 C 3.452570 3.287858 4.364274 2.928884 0.000000 11 C 3.790110 3.684219 4.682273 3.695715 1.369664 12 C 2.828858 3.684406 4.682471 3.695908 2.403384 13 C 2.931325 3.287955 4.364372 2.928998 1.428224 14 H 3.944795 3.412856 4.405682 2.795028 1.086211 15 H 4.455907 4.060725 4.938967 4.111321 2.142777 16 H 2.918256 4.060996 4.939264 4.111620 3.397387 17 H 3.124543 3.412994 4.405824 2.795215 2.175860 18 C 3.864203 4.640288 5.613985 4.815586 2.910997 19 H 4.809164 5.605453 6.611181 5.649561 3.483324 20 H 3.999404 4.958379 5.808381 5.339291 3.848654 21 C 4.303991 4.640111 5.613779 4.815459 2.504322 22 H 5.330627 5.605392 6.611056 5.649618 2.982360 23 H 4.624459 4.957815 5.807752 5.338833 3.391872 11 12 13 14 15 11 C 0.000000 12 C 2.730891 0.000000 13 C 2.403403 1.369660 0.000000 14 H 2.146991 3.377287 2.175857 0.000000 15 H 1.089112 3.804821 3.397396 2.495331 0.000000 16 H 3.804808 1.089108 2.142789 4.282389 4.866709 17 H 3.377300 2.146997 1.086211 2.488759 4.282384 18 C 2.547131 1.508718 2.504264 3.994349 3.519305 19 H 3.267943 2.117162 2.982056 4.508401 4.217738 20 H 3.324154 2.174015 3.391904 4.931250 4.182315 21 C 1.508722 2.547154 2.911083 3.480963 2.209027 22 H 2.117199 3.268221 3.483740 3.831523 2.597079 23 H 2.174015 3.323954 3.848555 4.307462 2.494519 16 17 18 19 20 16 H 0.000000 17 H 2.495369 0.000000 18 C 2.209032 3.480910 0.000000 19 H 2.597213 3.831229 1.112531 0.000000 20 H 2.494418 4.307475 1.105215 1.762995 0.000000 21 C 3.519293 3.994442 1.542244 2.176672 2.189145 22 H 4.218002 4.508875 2.176683 2.269554 2.891766 23 H 4.182026 4.931135 2.189144 2.891990 2.315359 21 22 23 21 C 0.000000 22 H 1.112525 0.000000 23 H 1.105220 1.762980 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9431980 1.0747153 0.9887342 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7346607849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000082 0.000000 0.000199 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.943122716814E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=7.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.20D-06 Max=9.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.19D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.33D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.69D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012471514 -0.003634871 -0.012129062 2 1 0.000831337 0.000271864 0.001220528 3 6 -0.012480643 0.003634049 -0.012135680 4 1 0.000829454 -0.000273513 0.001215123 5 8 -0.000652643 -0.000535814 0.000986603 6 8 -0.000647376 0.000535216 0.000983600 7 6 -0.001068321 0.000000611 0.000586996 8 1 -0.000084103 0.000000327 0.000057029 9 1 -0.000032691 0.000000114 0.000033333 10 6 0.000819240 -0.003502572 -0.001255651 11 6 0.012843800 -0.004900968 0.010916650 12 6 0.012844062 0.004903580 0.010916320 13 6 0.000813357 0.003500653 -0.001258409 14 1 -0.000810725 0.000217622 -0.000355012 15 1 0.000468000 -0.000197926 0.000240889 16 1 0.000467436 0.000197425 0.000240747 17 1 -0.000811986 -0.000217889 -0.000355580 18 6 -0.000218840 -0.000011714 0.000394263 19 1 0.000251257 -0.000118766 -0.000451967 20 1 -0.000463147 0.000024349 0.000098849 21 6 -0.000215953 0.000013684 0.000400345 22 1 0.000251203 0.000119561 -0.000449561 23 1 -0.000461204 -0.000025023 0.000099645 ------------------------------------------------------------------- Cartesian Forces: Max 0.012844062 RMS 0.004324739 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 = 0.000015876 at pt 45 Maximum DWI gradient std dev = 0.018975804 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.51556 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623945 0.683504 -0.996922 2 1 0 -0.219887 1.432017 -1.648152 3 6 0 -0.623913 -0.683689 -0.996732 4 1 0 -0.219865 -1.432349 -1.647806 5 8 0 -1.712456 -1.165548 -0.245707 6 8 0 -1.712485 1.165513 -0.245988 7 6 0 -2.369035 0.000040 0.325745 8 1 0 -3.414639 -0.000016 -0.006132 9 1 0 -2.200369 0.000177 1.410461 10 6 0 0.641287 -0.717529 1.442097 11 6 0 1.067602 -1.370547 0.323531 12 6 0 1.067800 1.370631 0.323133 13 6 0 0.641369 0.718017 1.441887 14 1 0 0.144742 -1.241570 2.253778 15 1 0 0.887044 -2.436272 0.191295 16 1 0 0.887365 2.436325 0.190515 17 1 0 0.144855 1.242358 2.253392 18 6 0 2.117864 0.770951 -0.577496 19 1 0 3.100645 1.132938 -0.200695 20 1 0 2.041527 1.157679 -1.609903 21 6 0 2.117619 -0.771300 -0.577449 22 1 0 3.100399 -1.133595 -0.200958 23 1 0 2.040827 -1.158064 -1.609813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071277 0.000000 3 C 1.367193 2.250288 0.000000 4 H 2.250281 2.864366 1.071282 0.000000 5 O 2.273362 3.307863 1.407535 2.065162 0.000000 6 O 1.407535 2.065172 2.273357 3.307854 2.331061 7 C 2.293886 3.250486 2.293880 3.250473 1.454733 8 H 3.039216 3.866960 3.039218 3.866943 2.076845 9 H 2.957624 3.915045 2.957611 3.915038 2.083234 10 C 3.084238 3.861581 2.747683 3.286343 2.930787 11 C 2.970530 3.660535 2.253017 2.355325 2.845132 12 C 2.253151 2.355391 2.970549 3.660516 3.805996 13 C 2.747726 3.286319 3.084247 3.861606 3.454893 14 H 3.855365 4.744057 3.386425 3.923224 3.114866 15 H 3.664416 4.424084 2.601143 2.369684 2.926280 16 H 2.601240 2.369670 3.664424 4.424028 4.463502 17 H 3.386431 3.923143 3.855381 4.744094 3.936129 18 C 2.775083 2.654881 3.131945 3.386012 4.304820 19 H 3.835172 3.634627 4.219732 4.438538 5.333949 20 H 2.775847 2.278315 3.297147 3.438542 4.620693 21 C 3.131865 3.385992 2.774792 2.654521 3.864578 22 H 4.219732 4.438584 3.834862 3.634113 4.813169 23 H 3.296667 3.438141 2.775200 2.277587 3.993492 6 7 8 9 10 6 O 0.000000 7 C 1.454738 0.000000 8 H 2.076852 1.097010 0.000000 9 H 2.083233 1.097750 1.865794 0.000000 10 C 3.454812 3.289861 4.366089 2.931060 0.000000 11 C 3.805894 3.699863 4.698671 3.706741 1.363586 12 C 2.845340 3.700049 4.698866 3.706933 2.407158 13 C 2.930837 3.289953 4.366180 2.931169 1.435546 14 H 3.936009 3.402643 4.395207 2.784360 1.086278 15 H 4.463365 4.068875 4.947605 4.117617 2.139855 16 H 2.926555 4.069142 4.947895 4.117910 3.402030 17 H 3.114887 3.402766 4.395332 2.784532 2.178486 18 C 3.864862 4.641381 5.615108 4.815932 2.911119 19 H 4.813454 5.610526 6.615918 5.655062 3.488759 20 H 3.994112 4.953778 5.803627 5.334424 3.846009 21 C 4.304742 4.641206 5.614905 4.815805 2.502202 22 H 5.334021 5.610459 6.615790 5.655108 2.986633 23 H 4.620214 4.953228 5.803014 5.333977 3.386287 11 12 13 14 15 11 C 0.000000 12 C 2.741178 0.000000 13 C 2.407176 1.363583 0.000000 14 H 2.143399 3.376836 2.178483 0.000000 15 H 1.088971 3.813471 3.402040 2.496429 0.000000 16 H 3.813456 1.088966 2.139866 4.281992 4.872597 17 H 3.376847 2.143405 1.086278 2.483928 4.281986 18 C 2.549689 1.507775 2.502149 3.994943 3.520261 19 H 3.267341 2.112665 2.986349 4.516646 4.218168 20 H 3.328456 2.174884 3.386321 4.927699 4.182538 21 C 1.507779 2.549712 2.911202 3.482707 2.208487 22 H 2.112700 3.267610 3.489160 3.843605 2.598032 23 H 2.174887 3.328266 3.845912 4.304584 2.491791 16 17 18 19 20 16 H 0.000000 17 H 2.496466 0.000000 18 C 2.208492 3.482660 0.000000 19 H 2.598167 3.843334 1.113046 0.000000 20 H 2.491692 4.304600 1.105102 1.763012 0.000000 21 C 3.520248 3.995032 1.542251 2.175869 2.189225 22 H 4.218423 4.517104 2.175879 2.266532 2.890721 23 H 4.182258 4.927584 2.189226 2.890937 2.315742 21 22 23 21 C 0.000000 22 H 1.113041 0.000000 23 H 1.105106 1.762999 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9365039 1.0705657 0.9853856 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4419106016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000086 0.000000 0.000180 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124560711459E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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 -0.014683506 -0.003237406 -0.014496286 2 1 0.000760210 0.000307737 0.001163256 3 6 -0.014690995 0.003233677 -0.014504649 4 1 0.000758170 -0.000307283 0.001161145 5 8 -0.001160866 -0.000630510 0.001179370 6 8 -0.001157097 0.000630559 0.001177679 7 6 -0.001364314 0.000000961 0.000749311 8 1 -0.000114161 0.000000287 0.000077432 9 1 -0.000049148 0.000000073 0.000044024 10 6 0.000806699 -0.003334319 -0.000936329 11 6 0.015275623 -0.005900809 0.012423669 12 6 0.015275281 0.005902732 0.012422770 13 6 0.000801912 0.003332481 -0.000939039 14 1 -0.000914956 0.000234913 -0.000388448 15 1 0.000776874 -0.000311966 0.000449882 16 1 0.000776613 0.000311967 0.000449867 17 1 -0.000916113 -0.000235189 -0.000388959 18 6 0.000156245 0.000044137 0.000694972 19 1 0.000375668 -0.000156241 -0.000650877 20 1 -0.000623983 0.000012257 0.000128937 21 6 0.000158821 -0.000042194 0.000701228 22 1 0.000375453 0.000156943 -0.000648884 23 1 -0.000622432 -0.000012806 0.000129930 ------------------------------------------------------------------- Cartesian Forces: Max 0.015275623 RMS 0.005054547 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 = 0.000010551 at pt 45 Maximum DWI gradient std dev = 0.010365266 at pt 47 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 0.77334 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637398 0.680586 -1.010140 2 1 0 -0.212205 1.436423 -1.637880 3 6 0 -0.637373 -0.680775 -1.009957 4 1 0 -0.212202 -1.436751 -1.637551 5 8 0 -1.713389 -1.165980 -0.244904 6 8 0 -1.713415 1.165945 -0.245186 7 6 0 -2.370315 0.000041 0.326443 8 1 0 -3.415976 -0.000013 -0.005225 9 1 0 -2.200939 0.000177 1.410984 10 6 0 0.642018 -0.720422 1.441303 11 6 0 1.081540 -1.375858 0.334848 12 6 0 1.081737 1.375944 0.334449 13 6 0 0.642096 0.720908 1.441090 14 1 0 0.134948 -1.239280 2.249934 15 1 0 0.896642 -2.439990 0.197063 16 1 0 0.896961 2.440044 0.196284 17 1 0 0.135050 1.240065 2.249543 18 6 0 2.118199 0.771005 -0.576774 19 1 0 3.105241 1.131280 -0.208300 20 1 0 2.034391 1.157704 -1.608579 21 6 0 2.117956 -0.771352 -0.576722 22 1 0 3.104992 -1.131930 -0.208544 23 1 0 2.033706 -1.158094 -1.608478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070577 0.000000 3 C 1.361361 2.248907 0.000000 4 H 2.248900 2.873174 1.070581 0.000000 5 O 2.270054 3.311561 1.406606 2.065514 0.000000 6 O 1.406607 2.065524 2.270048 3.311548 2.331925 7 C 2.291854 3.252567 2.291847 3.252552 1.455196 8 H 3.032089 3.872087 3.032088 3.872063 2.077433 9 H 2.961327 3.913239 2.961316 3.913235 2.083169 10 C 3.099888 3.855262 2.765337 3.274472 2.930829 11 C 2.998784 3.670744 2.290481 2.359626 2.862129 12 C 2.290605 2.359667 2.998810 3.670738 3.822271 13 C 2.765369 3.274424 3.099902 3.855302 3.457055 14 H 3.861410 4.732335 3.396365 3.907947 3.105791 15 H 3.680844 4.429801 2.627725 2.366819 2.937804 16 H 2.627815 2.366783 3.680857 4.429755 4.473475 17 H 3.396355 3.907839 3.861425 4.732381 3.927855 18 C 2.790932 2.645659 3.144597 3.380858 4.306172 19 H 3.854014 3.625226 4.234779 4.432039 5.338346 20 H 2.779250 2.264009 3.297980 3.432086 4.615731 21 C 3.144511 3.380825 2.790650 2.645325 3.865881 22 H 4.234767 4.432069 3.853712 3.624741 4.818638 23 H 3.297507 3.431691 2.778618 2.263315 3.987495 6 7 8 9 10 6 O 0.000000 7 C 1.455200 0.000000 8 H 2.077439 1.097001 0.000000 9 H 2.083169 1.097688 1.866003 0.000000 10 C 3.456978 3.291828 4.367923 2.933017 0.000000 11 C 3.822169 3.715975 4.715532 3.718361 1.359050 12 C 2.862334 3.716159 4.715725 3.718551 2.411064 13 C 2.930873 3.291916 4.368009 2.933122 1.441330 14 H 3.927744 3.392945 4.385269 2.774249 1.086378 15 H 4.473338 4.079644 4.959141 4.125897 2.137728 16 H 2.938076 4.079908 4.959426 4.126188 3.406408 17 H 3.105799 3.393056 4.385380 2.774409 2.180316 18 C 3.866161 4.642946 5.616781 4.816670 2.911375 19 H 4.818922 5.616704 6.621732 5.661892 3.495348 20 H 3.988103 4.948326 5.798064 5.328757 3.842895 21 C 4.306093 4.642771 5.616580 4.816543 2.500682 22 H 5.338410 5.616632 6.621600 5.661929 2.992920 23 H 4.615262 4.947787 5.797465 5.328317 3.380757 11 12 13 14 15 11 C 0.000000 12 C 2.751802 0.000000 13 C 2.411081 1.359048 0.000000 14 H 2.140617 3.377112 2.180313 0.000000 15 H 1.088829 3.822890 3.406417 2.497230 0.000000 16 H 3.822875 1.088825 2.137739 4.282005 4.880034 17 H 3.377122 2.140623 1.086377 2.479345 4.281997 18 C 2.552399 1.506829 2.500634 3.995599 3.521579 19 H 3.267433 2.109266 2.992654 4.526048 4.218554 20 H 3.332232 2.174979 3.380793 4.923569 4.183087 21 C 1.506833 2.552423 2.911455 3.484431 2.207873 22 H 2.109297 3.267695 3.495734 3.857045 2.598528 23 H 2.174985 3.332051 3.842798 4.301071 2.489207 16 17 18 19 20 16 H 0.000000 17 H 2.497265 0.000000 18 C 2.207879 3.484390 0.000000 19 H 2.598663 3.856795 1.113473 0.000000 20 H 2.489110 4.301091 1.105070 1.763008 0.000000 21 C 3.521566 3.995684 1.542357 2.174966 2.189285 22 H 4.218801 4.526490 2.174975 2.263210 2.889413 23 H 4.182816 4.923453 2.189287 2.889623 2.315799 21 22 23 21 C 0.000000 22 H 1.113468 0.000000 23 H 1.105074 1.762996 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9291637 1.0659936 0.9817574 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1026486064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000091 0.000000 0.000151 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157700237926E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.01D-04 Max=6.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.42D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.66D-06 Max=8.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.72D-07 Max=3.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.19D-08 Max=5.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.85D-09 Max=6.83D-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 -0.015434681 -0.002476100 -0.015411798 2 1 0.000543977 0.000282212 0.000937510 3 6 -0.015441582 0.002472150 -0.015419587 4 1 0.000542703 -0.000282015 0.000936099 5 8 -0.001639045 -0.000634017 0.001211641 6 8 -0.001636141 0.000634569 0.001210862 7 6 -0.001551586 0.000001102 0.000846478 8 1 -0.000136554 0.000000265 0.000095968 9 1 -0.000061282 0.000000042 0.000051033 10 6 0.000716618 -0.002771241 -0.000527069 11 6 0.016169496 -0.006189168 0.012701444 12 6 0.016168789 0.006190840 0.012700040 13 6 0.000712642 0.002769477 -0.000529511 14 1 -0.000906819 0.000226852 -0.000383267 15 1 0.001065510 -0.000401078 0.000656847 16 1 0.001065439 0.000401155 0.000656943 17 1 -0.000907847 -0.000227123 -0.000383752 18 6 0.000634640 0.000099700 0.000972994 19 1 0.000469159 -0.000171116 -0.000807695 20 1 -0.000740268 -0.000006988 0.000155279 21 6 0.000636877 -0.000097754 0.000979239 22 1 0.000468957 0.000171722 -0.000805997 23 1 -0.000739004 0.000006513 0.000156299 ------------------------------------------------------------------- Cartesian Forces: Max 0.016169496 RMS 0.005287673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006426 at pt 34 Maximum DWI gradient std dev = 0.007219974 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.03114 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650886 0.678473 -1.023546 2 1 0 -0.207315 1.440054 -1.630250 3 6 0 -0.650866 -0.678665 -1.023370 4 1 0 -0.207323 -1.440380 -1.629932 5 8 0 -1.714596 -1.166385 -0.244133 6 8 0 -1.714621 1.166350 -0.244415 7 6 0 -2.371706 0.000042 0.327196 8 1 0 -3.417487 -0.000010 -0.004143 9 1 0 -2.201596 0.000178 1.411552 10 6 0 0.642637 -0.722685 1.440901 11 6 0 1.095619 -1.381143 0.345882 12 6 0 1.095816 1.381230 0.345482 13 6 0 0.642712 0.723170 1.440686 14 1 0 0.125761 -1.237154 2.246290 15 1 0 0.908874 -2.444382 0.204765 16 1 0 0.909193 2.444437 0.203987 17 1 0 0.125852 1.237936 2.245895 18 6 0 2.118947 0.771099 -0.575839 19 1 0 3.110597 1.129615 -0.217160 20 1 0 2.026350 1.157534 -1.607034 21 6 0 2.118705 -0.771444 -0.575781 22 1 0 3.110345 -1.130258 -0.217388 23 1 0 2.025677 -1.157929 -1.606922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069977 0.000000 3 C 1.357138 2.248113 0.000000 4 H 2.248108 2.880434 1.069980 0.000000 5 O 2.267700 3.314624 1.405916 2.065765 0.000000 6 O 1.405916 2.065774 2.267692 3.314611 2.332735 7 C 2.290413 3.254200 2.290406 3.254185 1.455597 8 H 3.025491 3.875978 3.025489 3.875952 2.077946 9 H 2.965549 3.911899 2.965541 3.911899 2.083106 10 C 3.116078 3.851211 2.783472 3.266119 2.931340 11 C 3.027810 3.682647 2.327775 2.367490 2.879505 12 C 2.327891 2.367515 3.027842 3.682651 3.838802 13 C 2.783493 3.266055 3.116096 3.851259 3.459181 14 H 3.868415 4.722916 3.406719 3.895811 3.097439 15 H 3.700516 4.438693 2.656851 2.370660 2.952521 16 H 2.656937 2.370611 3.700534 4.438656 4.485879 17 H 3.406694 3.895683 3.868429 4.722967 3.920235 18 C 2.807312 2.640223 3.158159 3.378355 4.308123 19 H 3.873312 3.619632 4.250700 4.428249 5.343671 20 H 2.781645 2.251581 3.298451 3.426219 4.610073 21 C 3.158068 3.378313 2.807039 2.639908 3.867837 22 H 4.250678 4.428268 3.873016 3.619168 4.825150 23 H 3.297982 3.425830 2.781026 2.250910 3.980817 6 7 8 9 10 6 O 0.000000 7 C 1.455601 0.000000 8 H 2.077951 1.097015 0.000000 9 H 2.083105 1.097618 1.866168 0.000000 10 C 3.459105 3.293773 4.369785 2.934800 0.000000 11 C 3.838701 3.732341 4.732670 3.730325 1.355664 12 C 2.879706 3.732523 4.732860 3.730514 2.414907 13 C 2.931381 3.293856 4.369866 2.934902 1.445855 14 H 3.920134 3.383920 4.376023 2.764844 1.086504 15 H 4.485741 4.092970 4.973529 4.136088 2.136154 16 H 2.952790 4.093231 4.973811 4.136377 3.410523 17 H 3.097436 3.384019 4.376121 2.764993 2.181540 18 C 3.868114 4.644994 5.619034 4.817793 2.911721 19 H 4.825434 5.623869 6.628522 5.669896 3.502999 20 H 3.981415 4.942057 5.791763 5.322298 3.839243 21 C 4.308044 4.644820 5.618835 4.817665 2.499632 22 H 5.343729 5.623792 6.628388 5.669925 3.000936 23 H 4.609612 4.941527 5.791174 5.321863 3.375123 11 12 13 14 15 11 C 0.000000 12 C 2.762374 0.000000 13 C 2.414923 1.355662 0.000000 14 H 2.138436 3.377871 2.181537 0.000000 15 H 1.088698 3.832761 3.410531 2.497697 0.000000 16 H 3.832747 1.088695 2.136164 4.282391 4.888818 17 H 3.377880 2.138442 1.086504 2.475090 4.282382 18 C 2.555175 1.505951 2.499588 3.996284 3.523200 19 H 3.268189 2.106945 3.000684 4.536455 4.218893 20 H 3.335419 2.174454 3.375162 4.918828 4.183917 21 C 1.505955 2.555198 2.911798 3.486086 2.207185 22 H 2.106974 3.268444 3.503373 3.871548 2.598386 23 H 2.174460 3.335244 3.839145 4.296883 2.486850 16 17 18 19 20 16 H 0.000000 17 H 2.497730 0.000000 18 C 2.207191 3.486050 0.000000 19 H 2.598519 3.871314 1.113801 0.000000 20 H 2.486755 4.296907 1.105110 1.762986 0.000000 21 C 3.523187 3.996364 1.542544 2.174048 2.189285 22 H 4.219132 4.536883 2.174056 2.259873 2.887933 23 H 4.183654 4.918709 2.189288 2.888138 2.315463 21 22 23 21 C 0.000000 22 H 1.113796 0.000000 23 H 1.105114 1.762974 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214354 1.0610556 0.9779028 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7258786620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000095 0.000000 0.000121 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191361715966E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.78D-04 Max=6.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.60D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.22D-05 Max=3.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.01D-06 Max=7.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.26D-06 Max=1.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.21D-07 Max=2.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=3.46D-08 Max=2.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=5.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015339159 -0.001759489 -0.015389716 2 1 0.000283393 0.000231948 0.000648112 3 6 -0.015345334 0.001755469 -0.015396692 4 1 0.000282534 -0.000231879 0.000647156 5 8 -0.002034407 -0.000571043 0.001117222 6 8 -0.002032030 0.000571923 0.001117159 7 6 -0.001656056 0.000001135 0.000895804 8 1 -0.000152485 0.000000240 0.000113713 9 1 -0.000066771 0.000000021 0.000054665 10 6 0.000623798 -0.002159176 -0.000195062 11 6 0.016117411 -0.005979666 0.012353966 12 6 0.016116548 0.005981089 0.012352384 13 6 0.000620463 0.002157505 -0.000197312 14 1 -0.000834682 0.000205031 -0.000356574 15 1 0.001303525 -0.000457242 0.000833645 16 1 0.001303506 0.000457372 0.000833761 17 1 -0.000835564 -0.000205285 -0.000357037 18 6 0.001109857 0.000138225 0.001194520 19 1 0.000525544 -0.000164112 -0.000914620 20 1 -0.000814189 -0.000028539 0.000178236 21 6 0.001111873 -0.000136315 0.001200573 22 1 0.000525349 0.000164643 -0.000913150 23 1 -0.000813125 0.000028144 0.000179245 ------------------------------------------------------------------- Cartesian Forces: Max 0.016117411 RMS 0.005232777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003882 at pt 34 Maximum DWI gradient std dev = 0.005229587 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 1.28895 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664378 0.676952 -1.037004 2 1 0 -0.205172 1.442952 -1.625337 3 6 0 -0.664363 -0.677148 -1.036834 4 1 0 -0.205188 -1.443277 -1.625028 5 8 0 -1.716067 -1.166742 -0.243438 6 8 0 -1.716091 1.166708 -0.243720 7 6 0 -2.373201 0.000043 0.327999 8 1 0 -3.419173 -0.000008 -0.002847 9 1 0 -2.202289 0.000178 1.412153 10 6 0 0.643185 -0.724450 1.440772 11 6 0 1.109744 -1.386245 0.356688 12 6 0 1.109940 1.386333 0.356287 13 6 0 0.643256 0.724933 1.440556 14 1 0 0.117315 -1.235222 2.242878 15 1 0 0.923625 -2.449309 0.214318 16 1 0 0.923944 2.449365 0.213541 17 1 0 0.117398 1.236002 2.242479 18 6 0 2.120111 0.771219 -0.574708 19 1 0 3.116547 1.128080 -0.227110 20 1 0 2.017508 1.157153 -1.605250 21 6 0 2.119871 -0.771562 -0.574645 22 1 0 3.116293 -1.128719 -0.227324 23 1 0 2.016845 -1.157552 -1.605127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069468 0.000000 3 C 1.354099 2.247669 0.000000 4 H 2.247665 2.886229 1.069471 0.000000 5 O 2.266055 3.317070 1.405440 2.065918 0.000000 6 O 1.405440 2.065926 2.266046 3.317056 2.333450 7 C 2.289435 3.255435 2.289428 3.255421 1.455937 8 H 3.019379 3.878712 3.019375 3.878685 2.078394 9 H 2.970111 3.911063 2.970104 3.911066 2.083049 10 C 3.132574 3.849463 2.801865 3.261223 2.932278 11 C 3.057232 3.696185 2.364779 2.378970 2.897161 12 C 2.364886 2.378983 3.057268 3.696196 3.855409 13 C 2.801876 3.261147 3.132595 3.849518 3.461311 14 H 3.876220 4.715899 3.417452 3.886900 3.089943 15 H 3.723045 4.450641 2.688427 2.381073 2.970268 16 H 2.688509 2.381017 3.723068 4.450611 4.500525 17 H 3.417414 3.886757 3.876233 4.715952 3.913382 18 C 2.824178 2.638558 3.172478 3.378488 4.310649 19 H 3.892922 3.617735 4.267292 4.427186 5.349826 20 H 2.783165 2.241070 3.298513 3.420966 4.603760 21 C 3.172382 3.378439 2.823914 2.638258 3.870438 22 H 4.267259 4.427196 3.892632 3.617286 4.832537 23 H 3.298049 3.420583 2.782557 2.240417 3.973527 6 7 8 9 10 6 O 0.000000 7 C 1.455941 0.000000 8 H 2.078397 1.097049 0.000000 9 H 2.083050 1.097542 1.866288 0.000000 10 C 3.461239 3.295714 4.371681 2.936430 0.000000 11 C 3.855308 3.748803 4.749948 3.742424 1.353103 12 C 2.897360 3.748983 4.750135 3.742612 2.418548 13 C 2.932315 3.295794 4.371759 2.936529 1.449382 14 H 3.913287 3.375694 4.367583 2.756244 1.086646 15 H 4.500387 4.108687 4.990604 4.148028 2.134942 16 H 2.970535 4.108946 4.990883 4.148315 3.414385 17 H 3.089930 3.375782 4.367670 2.756383 2.182328 18 C 3.870712 4.647520 5.621875 4.819259 2.912129 19 H 4.832821 5.631869 6.636152 5.678852 3.511584 20 H 3.974118 4.935046 5.784827 5.315073 3.835029 21 C 4.310569 4.647347 5.621677 4.819130 2.498945 22 H 5.349877 5.631787 6.636015 5.678874 3.010356 23 H 4.603306 4.934522 5.784246 5.314641 3.369277 11 12 13 14 15 11 C 0.000000 12 C 2.772578 0.000000 13 C 2.418563 1.353101 0.000000 14 H 2.136688 3.378917 2.182325 0.000000 15 H 1.088584 3.842788 3.414392 2.497839 0.000000 16 H 3.842774 1.088581 2.134952 4.283111 4.898674 17 H 3.378925 2.136694 1.086646 2.471224 4.283101 18 C 2.557926 1.505178 2.498905 3.996972 3.525044 19 H 3.269542 2.105592 3.010117 4.547684 4.219180 20 H 3.337980 2.173437 3.369319 4.913479 4.184970 21 C 1.505182 2.557949 2.912202 3.487642 2.206423 22 H 2.105618 3.269791 3.511945 3.886786 2.597460 23 H 2.173443 3.337809 3.834929 4.292015 2.484783 16 17 18 19 20 16 H 0.000000 17 H 2.497870 0.000000 18 C 2.206428 3.487609 0.000000 19 H 2.597590 3.886568 1.114028 0.000000 20 H 2.484692 4.292045 1.105210 1.762952 0.000000 21 C 3.525032 3.997048 1.542781 2.173197 2.189193 22 H 4.219412 4.548098 2.173204 2.256799 2.886385 23 H 4.184715 4.913356 2.189197 2.886588 2.314705 21 22 23 21 C 0.000000 22 H 1.114024 0.000000 23 H 1.105214 1.762941 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9135362 1.0558058 0.9738697 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3203032642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000100 0.000000 0.000092 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224220641503E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-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 -0.014774234 -0.001207406 -0.014787888 2 1 0.000035791 0.000177784 0.000359767 3 6 -0.014779598 0.001203483 -0.014793972 4 1 0.000035185 -0.000177800 0.000359100 5 8 -0.002334742 -0.000467733 0.000931653 6 8 -0.002332615 0.000468796 0.000932101 7 6 -0.001699046 0.000001083 0.000912273 8 1 -0.000163132 0.000000223 0.000130983 9 1 -0.000064671 0.000000005 0.000055504 10 6 0.000553405 -0.001629331 0.000031078 11 6 0.015518011 -0.005466458 0.011695327 12 6 0.015517090 0.005467693 0.011693730 13 6 0.000550625 0.001627737 0.000028960 14 1 -0.000730950 0.000176675 -0.000318491 15 1 0.001477996 -0.000480920 0.000966782 16 1 0.001477984 0.000481062 0.000966897 17 1 -0.000731695 -0.000176902 -0.000318917 18 6 0.001523586 0.000154801 0.001348516 19 1 0.000547487 -0.000141238 -0.000972863 20 1 -0.000850067 -0.000048749 0.000197902 21 6 0.001525434 -0.000152938 0.001354255 22 1 0.000547298 0.000141707 -0.000971573 23 1 -0.000849142 0.000048427 0.000198875 ------------------------------------------------------------------- Cartesian Forces: Max 0.015518011 RMS 0.005015300 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 = 0.003920967 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.54677 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677861 0.675852 -1.050402 2 1 0 -0.205598 1.445197 -1.623054 3 6 0 -0.677850 -0.676052 -1.050237 4 1 0 -0.205620 -1.445523 -1.622751 5 8 0 -1.717792 -1.167038 -0.242861 6 8 0 -1.717815 1.167004 -0.243142 7 6 0 -2.374789 0.000044 0.328849 8 1 0 -3.421035 -0.000006 -0.001295 9 1 0 -2.202953 0.000178 1.412777 10 6 0 0.643695 -0.725827 1.440833 11 6 0 1.123856 -1.391047 0.367304 12 6 0 1.124052 1.391137 0.366901 13 6 0 0.643765 0.726309 1.440615 14 1 0 0.109700 -1.233505 2.239729 15 1 0 0.940691 -2.454612 0.225562 16 1 0 0.941009 2.454670 0.224786 17 1 0 0.109775 1.234283 2.239325 18 6 0 2.121678 0.771348 -0.573404 19 1 0 3.122923 1.126786 -0.237950 20 1 0 2.008001 1.156565 -1.603211 21 6 0 2.121439 -0.771690 -0.573336 22 1 0 3.122667 -1.127419 -0.238150 23 1 0 2.007348 -1.156967 -1.603078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069043 0.000000 3 C 1.351905 2.247407 0.000000 4 H 2.247405 2.890720 1.069045 0.000000 5 O 2.264912 3.318951 1.405135 2.065990 0.000000 6 O 1.405135 2.065998 2.264903 3.318938 2.334042 7 C 2.288803 3.256345 2.288796 3.256332 1.456220 8 H 3.013705 3.880431 3.013699 3.880404 2.078786 9 H 2.974844 3.910726 2.974839 3.910731 2.083005 10 C 3.149202 3.849942 2.820353 3.259577 2.933618 11 C 3.086770 3.711234 2.401414 2.393907 2.915039 12 C 2.401514 2.393912 3.086811 3.711250 3.871969 13 C 2.820356 3.259492 3.149226 3.850002 3.463496 14 H 3.884696 4.711258 3.428537 3.881125 3.083407 15 H 3.748013 4.465409 2.722245 2.397613 2.990786 16 H 2.722323 2.397553 3.748042 4.465384 4.517155 17 H 3.428487 3.880969 3.884708 4.711312 3.907376 18 C 2.841489 2.640464 3.187427 3.381118 4.313714 19 H 3.912720 3.619248 4.284380 4.428729 5.356695 20 H 2.783978 2.232425 3.298191 3.416337 4.596871 21 C 3.187327 3.381065 2.841233 2.640175 3.873656 22 H 4.284338 4.428732 3.912435 3.618812 4.840624 23 H 3.297730 3.415960 2.783379 2.231788 3.965724 6 7 8 9 10 6 O 0.000000 7 C 1.456223 0.000000 8 H 2.078789 1.097099 0.000000 9 H 2.083006 1.097464 1.866367 0.000000 10 C 3.463425 3.297672 4.373624 2.937904 0.000000 11 C 3.871869 3.765253 4.767274 3.754488 1.351124 12 C 2.915235 3.765431 4.767458 3.754675 2.421902 13 C 2.933651 3.297749 4.373698 2.938000 1.452136 14 H 3.907289 3.368351 4.360023 2.748488 1.086794 15 H 4.517017 4.126550 5.010111 4.161487 2.133961 16 H 2.991051 4.126807 5.010387 4.161773 3.418001 17 H 3.083383 3.368430 4.360099 2.748619 2.182817 18 C 3.873928 4.650503 5.625296 4.821001 2.912579 19 H 4.840908 5.640536 6.644476 5.688507 3.520946 20 H 3.966308 4.927398 5.777389 5.307123 3.830267 21 C 4.313634 4.650331 5.625100 4.820871 2.498541 22 H 5.356740 5.640451 6.644336 5.688521 3.020855 23 H 4.596423 4.926879 5.776816 5.306694 3.363158 11 12 13 14 15 11 C 0.000000 12 C 2.782184 0.000000 13 C 2.421917 1.351123 0.000000 14 H 2.135254 3.380109 2.182815 0.000000 15 H 1.088490 3.852711 3.418008 2.497703 0.000000 16 H 3.852699 1.088488 2.133970 4.284123 4.909283 17 H 3.380116 2.135259 1.086794 2.467788 4.284111 18 C 2.560573 1.504516 2.498505 3.997650 3.527024 19 H 3.271404 2.105045 3.020627 4.559538 4.219407 20 H 3.339906 2.172034 3.363204 4.907563 4.186188 21 C 1.504519 2.560595 2.912648 3.489083 2.205591 22 H 2.105070 3.271647 3.521295 3.902449 2.595668 23 H 2.172040 3.339740 3.830164 4.286502 2.483056 16 17 18 19 20 16 H 0.000000 17 H 2.497732 0.000000 18 C 2.205597 3.489055 0.000000 19 H 2.595795 3.902245 1.114163 0.000000 20 H 2.482967 4.286536 1.105359 1.762918 0.000000 21 C 3.527012 3.997722 1.543038 2.172478 2.188991 22 H 4.219633 4.559938 2.172485 2.254205 2.884867 23 H 4.185940 4.907435 2.188995 2.885067 2.313532 21 22 23 21 C 0.000000 22 H 1.114159 0.000000 23 H 1.105362 1.762907 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9056351 1.0502921 0.9696968 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8935205615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000106 0.000000 0.000067 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.255550945125E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-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 -0.013962097 -0.000816411 -0.013851010 2 1 -0.000172055 0.000129799 0.000107287 3 6 -0.013966658 0.000812690 -0.013856146 4 1 -0.000172493 -0.000129881 0.000106811 5 8 -0.002550516 -0.000348686 0.000688600 6 8 -0.002548507 0.000349823 0.000689464 7 6 -0.001696624 0.000001010 0.000907115 8 1 -0.000169560 0.000000202 0.000147839 9 1 -0.000055302 -0.000000003 0.000054189 10 6 0.000509759 -0.001210140 0.000172805 11 6 0.014626910 -0.004801430 0.010888604 12 6 0.014625998 0.004802492 0.010887099 13 6 0.000507460 0.001208624 0.000170833 14 1 -0.000616631 0.000146362 -0.000275509 15 1 0.001587528 -0.000476178 0.001053102 16 1 0.001587493 0.000476330 0.001053202 17 1 -0.000617244 -0.000146563 -0.000275902 18 6 0.001851212 0.000151806 0.001436860 19 1 0.000542248 -0.000110274 -0.000988859 20 1 -0.000853370 -0.000065228 0.000214093 21 6 0.001852930 -0.000150010 0.001442229 22 1 0.000542069 0.000110694 -0.000987711 23 1 -0.000852550 0.000064974 0.000215006 ------------------------------------------------------------------- Cartesian Forces: Max 0.014626910 RMS 0.004711475 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001394 at pt 34 Maximum DWI gradient std dev = 0.003065362 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.80460 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691332 0.675052 -1.063654 2 1 0 -0.208341 1.446891 -1.623195 3 6 0 -0.691326 -0.675255 -1.063494 4 1 0 -0.208367 -1.447218 -1.622896 5 8 0 -1.719766 -1.167264 -0.242440 6 8 0 -1.719787 1.167231 -0.242720 7 6 0 -2.376463 0.000045 0.329743 8 1 0 -3.423073 -0.000003 0.000555 9 1 0 -2.203513 0.000178 1.413414 10 6 0 0.644200 -0.726907 1.441029 11 6 0 1.137927 -1.395476 0.377753 12 6 0 1.138121 1.395566 0.377349 13 6 0 0.644268 0.727387 1.440809 14 1 0 0.102956 -1.232015 2.236866 15 1 0 0.959808 -2.460126 0.238294 16 1 0 0.960126 2.460186 0.237519 17 1 0 0.103024 1.232791 2.236458 18 6 0 2.123626 0.771474 -0.571953 19 1 0 3.129577 1.125795 -0.249472 20 1 0 1.997983 1.155789 -1.600907 21 6 0 2.123390 -0.771814 -0.571879 22 1 0 3.129319 -1.126424 -0.249659 23 1 0 1.997339 -1.156193 -1.600763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068692 0.000000 3 C 1.350307 2.247230 0.000000 4 H 2.247228 2.894109 1.068694 0.000000 5 O 2.264111 3.320346 1.404953 2.066001 0.000000 6 O 1.404953 2.066008 2.264102 3.320334 2.334495 7 C 2.288418 3.257005 2.288411 3.256994 1.456452 8 H 3.008430 3.881310 3.008423 3.881283 2.079134 9 H 2.979600 3.910842 2.979596 3.910849 2.082974 10 C 3.165845 3.852492 2.838826 3.260883 2.935357 11 C 3.116236 3.727638 2.437637 2.412008 2.933109 12 C 2.437730 2.412006 3.116281 3.727658 3.888413 13 C 2.838821 3.260790 3.165872 3.852555 3.465787 14 H 3.893743 4.708877 3.439948 3.878273 3.077900 15 H 3.775007 4.482689 2.758017 2.419638 3.013755 16 H 2.758092 2.419575 3.775039 4.482670 4.535480 17 H 3.439886 3.878107 3.893753 4.708931 3.902276 18 C 2.859206 2.645633 3.202904 3.386041 4.317285 19 H 3.932609 3.623799 4.301827 4.432670 5.364168 20 H 2.784271 2.225557 3.297563 3.412347 4.589517 21 C 3.202799 3.385984 2.858957 2.645354 3.877468 22 H 4.301776 4.432666 3.932328 3.623374 4.849262 23 H 3.297104 3.411976 2.783681 2.224933 3.957529 6 7 8 9 10 6 O 0.000000 7 C 1.456455 0.000000 8 H 2.079136 1.097160 0.000000 9 H 2.082975 1.097385 1.866413 0.000000 10 C 3.465719 3.299670 4.375622 2.939198 0.000000 11 C 3.888314 3.781629 4.784594 3.766386 1.349558 12 C 2.933302 3.781804 4.784776 3.766571 2.424926 13 C 2.935385 3.299743 4.375693 2.939292 1.454293 14 H 3.902195 3.361935 4.353369 2.741564 1.086939 15 H 4.535342 4.146265 5.031737 4.176195 2.133127 16 H 3.014017 4.146520 5.032010 4.176480 3.421375 17 H 3.077867 3.362005 4.353436 2.741687 2.183116 18 C 3.877737 4.653919 5.629282 4.822936 2.913064 19 H 4.849546 5.649715 6.653358 5.698601 3.530920 20 H 3.958108 4.919241 5.769609 5.298503 3.825003 21 C 4.317204 4.653747 5.629088 4.822805 2.498364 22 H 5.364208 5.649625 6.653215 5.698608 3.032137 23 H 4.589075 4.918728 5.769044 5.298077 3.356751 11 12 13 14 15 11 C 0.000000 12 C 2.791042 0.000000 13 C 2.424940 1.349557 0.000000 14 H 2.134054 3.381355 2.183113 0.000000 15 H 1.088419 3.862317 3.421381 2.497348 0.000000 16 H 3.862306 1.088416 2.133135 4.285380 4.920312 17 H 3.381360 2.134059 1.086939 2.464807 4.285368 18 C 2.563048 1.503957 2.498330 3.998318 3.529052 19 H 3.273666 2.105132 3.031921 4.571825 4.219555 20 H 3.341220 2.170335 3.356801 4.901148 4.187519 21 C 1.503960 2.563069 2.913129 3.490414 2.204700 22 H 2.105155 3.273903 3.531257 3.918269 2.592997 23 H 2.170340 3.341057 3.824897 4.280402 2.481701 16 17 18 19 20 16 H 0.000000 17 H 2.497375 0.000000 18 C 2.204705 3.490389 0.000000 19 H 2.593121 3.918076 1.114215 0.000000 20 H 2.481614 4.280441 1.105546 1.762891 0.000000 21 C 3.529041 3.998384 1.543288 2.171930 2.188670 22 H 4.219776 4.572213 2.171936 2.252219 2.883451 23 H 4.187277 4.901014 2.188675 2.883647 2.311983 21 22 23 21 C 0.000000 22 H 1.114211 0.000000 23 H 1.105549 1.762880 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978527 1.0445530 0.9654120 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4515923039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000114 0.000000 0.000048 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284973812114E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=2.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.61D-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 -0.013031539 -0.000549916 -0.012743521 2 1 -0.000332058 0.000091563 -0.000094664 3 6 -0.013035355 0.000546464 -0.012747775 4 1 -0.000332383 -0.000091686 -0.000095004 5 8 -0.002700509 -0.000233370 0.000416794 6 8 -0.002698536 0.000234497 0.000417953 7 6 -0.001660515 0.000000919 0.000888075 8 1 -0.000172626 0.000000190 0.000164260 9 1 -0.000039792 -0.000000013 0.000051263 10 6 0.000491562 -0.000892297 0.000258450 11 6 0.013600926 -0.004089881 0.010023989 12 6 0.013600034 0.004090796 0.010022613 13 6 0.000489688 0.000890860 0.000256627 14 1 -0.000504645 0.000117018 -0.000232066 15 1 0.001637264 -0.000449000 0.001095669 16 1 0.001637198 0.000449149 0.001095752 17 1 -0.000505145 -0.000117192 -0.000232422 18 6 0.002089087 0.000135047 0.001468157 19 1 0.000518150 -0.000078130 -0.000971180 20 1 -0.000830110 -0.000076752 0.000226609 21 6 0.002090689 -0.000133331 0.001473115 22 1 0.000517984 0.000078507 -0.000970145 23 1 -0.000829369 0.000076558 0.000227451 ------------------------------------------------------------------- Cartesian Forces: Max 0.013600926 RMS 0.004368063 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 = 0.002547995 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.06245 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704796 0.674462 -1.076698 2 1 0 -0.213126 1.448140 -1.625487 3 6 0 -0.704793 -0.674669 -1.076542 4 1 0 -0.213156 -1.448468 -1.625192 5 8 0 -1.721992 -1.167420 -0.242209 6 8 0 -1.722011 1.167388 -0.242488 7 6 0 -2.378213 0.000046 0.330682 8 1 0 -3.425290 -0.000001 0.002754 9 1 0 -2.203886 0.000178 1.414054 10 6 0 0.644731 -0.727756 1.441328 11 6 0 1.151945 -1.399488 0.388052 12 6 0 1.152139 1.399580 0.387646 13 6 0 0.644796 0.728234 1.441106 14 1 0 0.097086 -1.230755 2.234303 15 1 0 0.980682 -2.465689 0.252287 16 1 0 0.980999 2.465751 0.251513 17 1 0 0.097148 1.231529 2.233890 18 6 0 2.125933 0.771585 -0.570379 19 1 0 3.136392 1.125127 -0.261476 20 1 0 1.987619 1.154857 -1.598329 21 6 0 2.125698 -0.771923 -0.570301 22 1 0 3.136131 -1.125751 -0.261651 23 1 0 1.986984 -1.155263 -1.598174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068404 0.000000 3 C 1.349131 2.247086 0.000000 4 H 2.247084 2.896608 1.068406 0.000000 5 O 2.263535 3.321338 1.404852 2.065967 0.000000 6 O 1.404852 2.065972 2.263526 3.321328 2.334808 7 C 2.288205 3.257480 2.288198 3.257470 1.456642 8 H 3.003532 3.881530 3.003524 3.881504 2.079446 9 H 2.984255 3.911334 2.984253 3.911342 2.082957 10 C 3.182435 3.856916 2.857219 3.264803 2.937512 11 C 3.145513 3.745230 2.473434 2.432910 2.951373 12 C 2.473521 2.432902 3.145560 3.745253 3.904719 13 C 2.857206 3.264703 3.182464 3.856981 3.468247 14 H 3.903279 4.708576 3.451656 3.878060 3.073461 15 H 3.803627 4.502140 2.795418 2.446408 3.038828 16 H 2.795490 2.446344 3.803664 4.502126 4.555200 17 H 3.451584 3.877884 3.903288 4.708629 3.898114 18 C 2.877293 2.653710 3.218829 3.393022 4.321338 19 H 3.952519 3.630996 4.319526 4.438759 5.372154 20 H 2.784236 2.220367 3.296742 3.409022 4.581838 21 C 3.218720 3.392963 2.877050 2.653440 3.881853 22 H 4.319466 4.438748 3.952242 3.630580 4.858340 23 H 3.296287 3.408656 2.783655 2.219755 3.949087 6 7 8 9 10 6 O 0.000000 7 C 1.456644 0.000000 8 H 2.079447 1.097227 0.000000 9 H 2.082958 1.097308 1.866438 0.000000 10 C 3.468181 3.301730 4.377692 2.940281 0.000000 11 C 3.904621 3.797895 4.801885 3.778009 1.348289 12 C 2.951562 3.798068 4.802064 3.778193 2.427605 13 C 2.937537 3.301800 4.377760 2.940373 1.455990 14 H 3.898038 3.356449 4.347608 2.735412 1.087075 15 H 4.555064 4.167514 5.055143 4.191859 2.132392 16 H 3.039087 4.167766 5.055412 4.192141 3.424503 17 H 3.073419 3.356511 4.347666 2.735529 2.183300 18 C 3.882119 4.657737 5.633817 4.824974 2.913580 19 H 4.858624 5.659269 6.662687 5.708895 3.541341 20 H 3.949660 4.910718 5.761661 5.289277 3.819305 21 C 4.321256 4.657566 5.633624 4.824842 2.498373 22 H 5.372188 5.659175 6.662542 5.708895 3.043947 23 H 4.581401 4.910210 5.761103 5.288852 3.350072 11 12 13 14 15 11 C 0.000000 12 C 2.799068 0.000000 13 C 2.427618 1.348287 0.000000 14 H 2.133036 3.382593 2.183297 0.000000 15 H 1.088369 3.871436 3.424508 2.496836 0.000000 16 H 3.871426 1.088366 2.132399 4.286830 4.931439 17 H 3.382598 2.133041 1.087074 2.462284 4.286817 18 C 2.565307 1.503484 2.498343 3.998978 3.531050 19 H 3.276218 2.105693 3.043741 4.584373 4.219597 20 H 3.341966 2.168412 3.350126 4.894315 4.188920 21 C 1.503487 2.565327 2.913640 3.491646 2.203759 22 H 2.105716 3.276448 3.541665 3.934032 2.589502 23 H 2.168416 3.341806 3.819195 4.273791 2.480739 16 17 18 19 20 16 H 0.000000 17 H 2.496861 0.000000 18 C 2.203764 3.491624 0.000000 19 H 2.589623 3.933850 1.114200 0.000000 20 H 2.480653 4.273834 1.105762 1.762878 0.000000 21 C 3.531040 3.999040 1.543508 2.171561 2.188238 22 H 4.219812 4.584748 2.171566 2.250879 2.882180 23 H 4.188685 4.894177 2.188244 2.882374 2.310119 21 22 23 21 C 0.000000 22 H 1.114196 0.000000 23 H 1.105764 1.762868 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8902694 1.0386173 0.9610323 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.9990450590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000123 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312314530678E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.13D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.44D-07 Max=7.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.62D-08 Max=2.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012057141 -0.000371078 -0.011573326 2 1 -0.000446096 0.000063145 -0.000244167 3 6 -0.012060267 0.000367936 -0.011576757 4 1 -0.000446344 -0.000063290 -0.000244410 5 8 -0.002803406 -0.000134282 0.000138463 6 8 -0.002801410 0.000135337 0.000139838 7 6 -0.001599570 0.000000821 0.000860462 8 1 -0.000173027 0.000000177 0.000180171 9 1 -0.000019697 -0.000000016 0.000047181 10 6 0.000496904 -0.000656378 0.000310285 11 6 0.012532436 -0.003398400 0.009153537 12 6 0.012531566 0.003399192 0.009152302 13 6 0.000495399 0.000655026 0.000308613 14 1 -0.000402219 0.000090464 -0.000191121 15 1 0.001635712 -0.000405954 0.001100795 16 1 0.001635616 0.000406092 0.001100862 17 1 -0.000402620 -0.000090611 -0.000191436 18 6 0.002244895 0.000111063 0.001454470 19 1 0.000482635 -0.000049532 -0.000928565 20 1 -0.000786460 -0.000083027 0.000235333 21 6 0.002246391 -0.000109437 0.001458999 22 1 0.000482484 0.000049870 -0.000927628 23 1 -0.000785782 0.000082880 0.000236098 ------------------------------------------------------------------- Cartesian Forces: Max 0.012532436 RMS 0.004013492 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 = 0.002303704 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.32030 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718256 0.674022 -1.089491 2 1 0 -0.219683 1.449042 -1.629634 3 6 0 -0.718257 -0.674232 -1.089339 4 1 0 -0.219715 -1.449373 -1.629341 5 8 0 -1.724482 -1.167512 -0.242198 6 8 0 -1.724499 1.167481 -0.242476 7 6 0 -2.380031 0.000047 0.331666 8 1 0 -3.427686 0.000001 0.005357 9 1 0 -2.203992 0.000177 1.414685 10 6 0 0.645319 -0.728427 1.441713 11 6 0 1.165915 -1.403068 0.398213 12 6 0 1.166108 1.403160 0.397806 13 6 0 0.645383 0.728904 1.441489 14 1 0 0.092064 -1.229717 2.232038 15 1 0 1.003004 -2.471154 0.267311 16 1 0 1.003320 2.471218 0.266538 17 1 0 0.092122 1.230489 2.231622 18 6 0 2.128574 0.771674 -0.568704 19 1 0 3.143283 1.124766 -0.273782 20 1 0 1.977071 1.153807 -1.595472 21 6 0 2.128341 -0.772010 -0.568621 22 1 0 3.143019 -1.125385 -0.273945 23 1 0 1.976445 -1.154215 -1.595307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068170 0.000000 3 C 1.348254 2.246951 0.000000 4 H 2.246951 2.898415 1.068171 0.000000 5 O 2.263105 3.322011 1.404799 2.065898 0.000000 6 O 1.404800 2.065903 2.263097 3.322002 2.334994 7 C 2.288105 3.257820 2.288099 3.257811 1.456797 8 H 2.999001 3.881263 2.998992 3.881237 2.079729 9 H 2.988708 3.912106 2.988707 3.912115 2.082952 10 C 3.198937 3.863001 2.875500 3.270997 2.940121 11 C 3.174534 3.763851 2.508808 2.456235 2.969850 12 C 2.508889 2.456223 3.174585 3.763877 3.920902 13 C 2.875481 3.270892 3.198968 3.863067 3.470945 14 H 3.913234 4.710143 3.463629 3.880168 3.070106 15 H 3.833508 4.523417 2.834108 2.477170 3.065659 16 H 2.834176 2.477104 3.833547 4.523406 4.576032 17 H 3.463547 3.879984 3.913241 4.710194 3.894899 18 C 2.895721 2.664340 3.235143 3.401832 4.325863 19 H 3.972410 3.640471 4.337398 4.446739 5.380583 20 H 2.784062 2.216767 3.295860 3.406400 4.573988 21 C 3.235032 3.401770 2.895484 2.664078 3.886801 22 H 4.337330 4.446722 3.972136 3.640062 4.867787 23 H 3.295408 3.406039 2.783488 2.216167 3.940551 6 7 8 9 10 6 O 0.000000 7 C 1.456799 0.000000 8 H 2.079730 1.097296 0.000000 9 H 2.082954 1.097233 1.866450 0.000000 10 C 3.470879 3.303880 4.379852 2.941117 0.000000 11 C 3.920804 3.814039 4.819140 3.789272 1.347239 12 C 2.970036 3.814210 4.819317 3.789456 2.429944 13 C 2.940142 3.303948 4.379917 2.941207 1.457331 14 H 3.894828 3.351863 4.342690 2.729941 1.087196 15 H 4.575896 4.189976 5.079985 4.208179 2.131726 16 H 3.065913 4.190225 5.080250 4.208459 3.427379 17 H 3.070056 3.351918 4.342741 2.730052 2.183422 18 C 3.887064 4.661930 5.638887 4.827025 2.914125 19 H 4.868071 5.669088 6.672379 5.719175 3.552051 20 H 3.941118 4.901975 5.753722 5.279507 3.813248 21 C 4.325781 4.661760 5.638696 4.826892 2.498539 22 H 5.380610 5.668990 6.672231 5.719168 3.056070 23 H 4.573556 4.901472 5.753171 5.279084 3.343155 11 12 13 14 15 11 C 0.000000 12 C 2.806228 0.000000 13 C 2.429955 1.347238 0.000000 14 H 2.132164 3.383788 2.183420 0.000000 15 H 1.088340 3.879941 3.427383 2.496223 0.000000 16 H 3.879931 1.088338 2.131733 4.288414 4.942372 17 H 3.383791 2.132169 1.087196 2.460205 4.288400 18 C 2.567322 1.503082 2.498512 3.999637 3.532954 19 H 3.278948 2.106598 3.055874 4.597027 4.219504 20 H 3.342209 2.166332 3.343212 4.887154 4.190359 21 C 1.503085 2.567341 2.914181 3.492794 2.202783 22 H 2.106619 3.279172 3.552363 3.949577 2.585289 23 H 2.166335 3.342052 3.813134 4.266751 2.480174 16 17 18 19 20 16 H 0.000000 17 H 2.496246 0.000000 18 C 2.202788 3.492775 0.000000 19 H 2.585406 3.949406 1.114131 0.000000 20 H 2.480090 4.266798 1.105998 1.762884 0.000000 21 C 3.532944 3.999694 1.543684 2.171358 2.187711 22 H 4.219714 4.597388 2.171363 2.250151 2.881074 23 H 4.190132 4.887010 2.187717 2.881266 2.308022 21 22 23 21 C 0.000000 22 H 1.114127 0.000000 23 H 1.106000 1.762874 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8829342 1.0325049 0.9565658 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5390384471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000134 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337520448263E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.93D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=4.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.79D-07 Max=6.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.55D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.49D-08 Max=1.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=3.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011082335 -0.000251463 -0.010408757 2 1 -0.000520549 0.000043007 -0.000346385 3 6 -0.011084865 0.000248646 -0.010411450 4 1 -0.000520739 -0.000043167 -0.000346556 5 8 -0.002873987 -0.000057266 -0.000130646 6 8 -0.002871976 0.000058212 -0.000129117 7 6 -0.001520865 0.000000741 0.000828001 8 1 -0.000171328 0.000000166 0.000195441 9 1 0.000003320 -0.000000020 0.000042329 10 6 0.000524053 -0.000483161 0.000342989 11 6 0.011473315 -0.002764882 0.008307178 12 6 0.011472462 0.002765557 0.008306083 13 6 0.000522861 0.000481907 0.000341493 14 1 -0.000312621 0.000067696 -0.000154405 15 1 0.001592741 -0.000353375 0.001075995 16 1 0.001592616 0.000353509 0.001076046 17 1 -0.000312935 -0.000067821 -0.000154682 18 6 0.002331301 0.000085453 0.001408875 19 1 0.000441493 -0.000026821 -0.000868814 20 1 -0.000728326 -0.000084483 0.000240339 21 6 0.002332706 -0.000083937 0.001412984 22 1 0.000441364 0.000027127 -0.000867962 23 1 -0.000727704 0.000084375 0.000241022 ------------------------------------------------------------------- Cartesian Forces: Max 0.011473315 RMS 0.003664576 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 = 0.002271262 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.57817 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731721 0.673690 -1.102009 2 1 0 -0.227767 1.449683 -1.635345 3 6 0 -0.731724 -0.673904 -1.101860 4 1 0 -0.227802 -1.450016 -1.635054 5 8 0 -1.727257 -1.167550 -0.242434 6 8 0 -1.727272 1.167520 -0.242711 7 6 0 -2.381908 0.000048 0.332699 8 1 0 -3.430267 0.000004 0.008422 9 1 0 -2.203746 0.000177 1.415300 10 6 0 0.646004 -0.728958 1.442179 11 6 0 1.179844 -1.406216 0.408246 12 6 0 1.180036 1.406309 0.407837 13 6 0 0.646067 0.729434 1.441953 14 1 0 0.087848 -1.228884 2.230064 15 1 0 1.026468 -2.476397 0.283149 16 1 0 1.026781 2.476463 0.282376 17 1 0 0.087901 1.229655 2.229644 18 6 0 2.131530 0.771738 -0.566945 19 1 0 3.150195 1.124669 -0.286225 20 1 0 1.966496 1.152683 -1.592336 21 6 0 2.131299 -0.772073 -0.566857 22 1 0 3.149929 -1.125284 -0.286376 23 1 0 1.965879 -1.153091 -1.592161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067980 0.000000 3 C 1.347594 2.246820 0.000000 4 H 2.246820 2.899700 1.067982 0.000000 5 O 2.262770 3.322436 1.404772 2.065803 0.000000 6 O 1.404772 2.065808 2.262763 3.322428 2.335070 7 C 2.288078 3.258061 2.288073 3.258053 1.456925 8 H 2.994839 3.880663 2.994831 3.880638 2.079989 9 H 2.992879 3.913055 2.992879 3.913065 2.082957 10 C 3.215345 3.870544 2.893665 3.279151 2.943238 11 C 3.203273 3.783358 2.543776 2.481625 2.988575 12 C 2.543851 2.481609 3.203326 3.783386 3.936998 13 C 2.893640 3.279041 3.215377 3.870610 3.473956 14 H 3.923544 4.713356 3.475833 3.884286 3.067835 15 H 3.864316 4.546189 2.873755 2.511206 3.093916 16 H 2.873820 2.511140 3.864358 4.546181 4.597715 17 H 3.475743 3.884096 3.923549 4.713406 3.892628 18 C 2.914466 2.677195 3.251806 3.412258 4.330864 19 H 3.992262 3.651902 4.355390 4.456368 5.389408 20 H 2.783924 2.214690 3.295054 3.404529 4.566128 21 C 3.251692 3.412193 2.914235 2.676941 3.892313 22 H 4.355315 4.456344 3.991990 3.651500 4.877567 23 H 3.294605 3.404172 2.783358 2.214101 3.932077 6 7 8 9 10 6 O 0.000000 7 C 1.456927 0.000000 8 H 2.079989 1.097366 0.000000 9 H 2.082959 1.097164 1.866457 0.000000 10 C 3.473892 3.306154 4.382127 2.941672 0.000000 11 C 3.936901 3.830061 4.836367 3.800103 1.346359 12 C 2.988758 3.830230 4.836540 3.800285 2.431958 13 C 2.943255 3.306219 4.382189 2.941761 1.458392 14 H 3.892561 3.348129 4.338547 2.725038 1.087303 15 H 4.597580 4.213343 5.105930 4.224863 2.131114 16 H 3.094165 4.213588 5.106190 4.225140 3.429994 17 H 3.067776 3.348177 4.338591 2.725145 2.183516 18 C 3.892573 4.666475 5.644485 4.828998 2.914696 19 H 4.877849 5.679085 6.682378 5.729254 3.562904 20 H 3.932637 4.893154 5.745968 5.269257 3.806909 21 C 4.330781 4.666306 5.644295 4.828864 2.498836 22 H 5.389429 5.678983 6.682227 5.729241 3.068325 23 H 4.565701 4.892655 5.745423 5.268835 3.336042 11 12 13 14 15 11 C 0.000000 12 C 2.812525 0.000000 13 C 2.431968 1.346358 0.000000 14 H 2.131414 3.384912 2.183515 0.000000 15 H 1.088329 3.887742 3.429997 2.495551 0.000000 16 H 3.887733 1.088327 2.131120 4.290068 4.952860 17 H 3.384914 2.131419 1.087303 2.458539 4.290055 18 C 2.569083 1.502738 2.498812 4.000299 3.534714 19 H 3.281761 2.107741 3.068138 4.609653 4.219251 20 H 3.342022 2.164149 3.336103 4.879747 4.191815 21 C 1.502740 2.569100 2.914747 3.493871 2.201790 22 H 2.107761 3.281977 3.563204 3.964788 2.580494 23 H 2.164151 3.341867 3.806790 4.259360 2.480004 16 17 18 19 20 16 H 0.000000 17 H 2.495572 0.000000 18 C 2.201795 3.493854 0.000000 19 H 2.580608 3.964627 1.114020 0.000000 20 H 2.479921 4.259410 1.106247 1.762910 0.000000 21 C 3.534705 4.000350 1.543811 2.171298 2.187111 22 H 4.219457 4.610001 2.171301 2.249954 2.880135 23 H 4.191594 4.879598 2.187116 2.880324 2.305774 21 22 23 21 C 0.000000 22 H 1.114017 0.000000 23 H 1.106249 1.762901 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8758731 1.0262284 0.9520130 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0736017441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000146 0.000000 0.000028 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360613225123E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-05 Max=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=4.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.22D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.46D-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 -0.010132801 -0.000171132 -0.009291081 2 1 -0.000563104 0.000029170 -0.000409555 3 6 -0.010134812 0.000168639 -0.009293143 4 1 -0.000563252 -0.000029331 -0.000409672 5 8 -0.002922238 -0.000003008 -0.000380332 6 8 -0.002920206 0.000003825 -0.000378717 7 6 -0.001430301 0.000000662 0.000793371 8 1 -0.000167961 0.000000157 0.000209867 9 1 0.000027691 -0.000000022 0.000036998 10 6 0.000570999 -0.000356539 0.000365557 11 6 0.010450871 -0.002207653 0.007500925 12 6 0.010450025 0.002208231 0.007499956 13 6 0.000570069 0.000355390 0.000364234 14 1 -0.000236503 0.000049075 -0.000122628 15 1 0.001518298 -0.000296809 0.001028711 16 1 0.001518152 0.000296931 0.001028749 17 1 -0.000236744 -0.000049179 -0.000122865 18 6 0.002362230 0.000062144 0.001343778 19 1 0.000398781 -0.000010457 -0.000798339 20 1 -0.000660998 -0.000082035 0.000241838 21 6 0.002363557 -0.000060746 0.001347471 22 1 0.000398675 0.000010732 -0.000797564 23 1 -0.000660426 0.000081956 0.000242440 ------------------------------------------------------------------- Cartesian Forces: Max 0.010450871 RMS 0.003330812 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 = 0.002387250 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 2.83604 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745194 0.673437 -1.114238 2 1 0 -0.237169 1.450131 -1.642360 3 6 0 -0.745200 -0.673654 -1.114091 4 1 0 -0.237207 -1.450466 -1.642071 5 8 0 -1.730343 -1.167545 -0.242941 6 8 0 -1.730356 1.167516 -0.243216 7 6 0 -2.383838 0.000049 0.333784 8 1 0 -3.433038 0.000006 0.012015 9 1 0 -2.203069 0.000177 1.415890 10 6 0 0.646829 -0.729379 1.442726 11 6 0 1.193740 -1.408948 0.418157 12 6 0 1.193930 1.409042 0.417747 13 6 0 0.646891 0.729853 1.442499 14 1 0 0.084389 -1.228236 2.228367 15 1 0 1.050780 -2.481319 0.299593 16 1 0 1.051091 2.481387 0.298821 17 1 0 0.084439 1.229005 2.227943 18 6 0 2.134786 0.771778 -0.565110 19 1 0 3.157096 1.124788 -0.298662 20 1 0 1.956041 1.151524 -1.588921 21 6 0 2.134557 -0.772111 -0.565017 22 1 0 3.156828 -1.125399 -0.298801 23 1 0 1.955433 -1.151934 -1.588736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067828 0.000000 3 C 1.347091 2.246692 0.000000 4 H 2.246692 2.900597 1.067829 0.000000 5 O 2.262497 3.322675 1.404756 2.065688 0.000000 6 O 1.404756 2.065692 2.262491 3.322669 2.335062 7 C 2.288093 3.258231 2.288089 3.258224 1.457032 8 H 2.991063 3.879871 2.991054 3.879847 2.080228 9 H 2.996703 3.914080 2.996704 3.914091 2.082970 10 C 3.231670 3.879366 2.911729 3.288991 2.946933 11 C 3.231722 3.803625 2.578358 2.508759 3.007588 12 C 2.578429 2.508740 3.231776 3.803655 3.953060 13 C 2.911698 3.288878 3.231702 3.879432 3.477365 14 H 3.934155 4.718006 3.488238 3.890128 3.066643 15 H 3.895757 4.570152 2.914052 2.547867 3.123298 16 H 2.914114 2.547801 3.895801 4.570147 4.620020 17 H 3.488140 3.889932 3.934158 4.718054 3.891292 18 C 2.933513 2.691989 3.268788 3.424115 4.336357 19 H 4.012076 3.665025 4.373469 4.467435 5.398607 20 H 2.783983 2.214089 3.294456 3.403456 4.558418 21 C 3.268672 3.424049 2.933287 2.691742 3.898404 22 H 4.373388 4.467406 4.011807 3.664630 4.887672 23 H 3.294011 3.403104 2.783425 2.213511 3.923818 6 7 8 9 10 6 O 0.000000 7 C 1.457034 0.000000 8 H 2.080228 1.097432 0.000000 9 H 2.082972 1.097101 1.866464 0.000000 10 C 3.477302 3.308589 4.384548 2.941920 0.000000 11 C 3.952964 3.845966 4.853574 3.810435 1.345610 12 C 3.007766 3.846132 4.853744 3.810616 2.433670 13 C 2.946945 3.308652 4.384607 2.942008 1.459233 14 H 3.891228 3.345186 4.335100 2.720585 1.087395 15 H 4.619887 4.237328 5.132670 4.241636 2.130545 16 H 3.123541 4.237569 5.132925 4.241910 3.432341 17 H 3.066576 3.345230 4.335138 2.720688 2.183602 18 C 3.898660 4.671353 5.650608 4.830809 2.915287 19 H 4.887954 5.689198 6.692647 5.738973 3.573767 20 H 3.924373 4.884387 5.738568 5.258582 3.800358 21 C 4.336273 4.671184 5.650420 4.830675 2.499238 22 H 5.398622 5.689092 6.692494 5.738953 3.080559 23 H 4.557994 4.883893 5.738030 5.258163 3.328777 11 12 13 14 15 11 C 0.000000 12 C 2.817991 0.000000 13 C 2.433679 1.345610 0.000000 14 H 2.130769 3.385951 2.183600 0.000000 15 H 1.088335 3.894786 3.432344 2.494853 0.000000 16 H 3.894778 1.088333 2.130550 4.291731 4.962705 17 H 3.385952 2.130773 1.087394 2.457241 4.291719 18 C 2.570593 1.502439 2.499216 4.000962 3.536300 19 H 3.284573 2.109043 3.080381 4.622134 4.218825 20 H 3.341479 2.161908 3.328841 4.872168 4.193272 21 C 1.502441 2.570609 2.915332 3.494886 2.200798 22 H 2.109062 3.284783 3.574055 3.979577 2.575273 23 H 2.161909 3.341326 3.800235 4.251693 2.480211 16 17 18 19 20 16 H 0.000000 17 H 2.494872 0.000000 18 C 2.200803 3.494871 0.000000 19 H 2.575384 3.979424 1.113880 0.000000 20 H 2.480129 4.251746 1.106502 1.762957 0.000000 21 C 3.536292 4.001008 1.543889 2.171349 2.186463 22 H 4.219026 4.622470 2.171352 2.250187 2.879354 23 H 4.193057 4.872014 2.186469 2.879540 2.303458 21 22 23 21 C 0.000000 22 H 1.113877 0.000000 23 H 1.106504 1.762948 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8690962 1.0197949 0.9473691 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.6038795855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000157 0.000000 0.000031 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381660612213E-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=1.18D-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=2.34D-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 -0.009223878 -0.000116795 -0.008243715 2 1 -0.000581116 0.000019799 -0.000442408 3 6 -0.009225456 0.000114611 -0.008245256 4 1 -0.000581230 -0.000019956 -0.000442485 5 8 -0.002953904 0.000031029 -0.000604549 6 8 -0.002951869 -0.000030351 -0.000602901 7 6 -0.001332828 0.000000595 0.000758404 8 1 -0.000163243 0.000000149 0.000223189 9 1 0.000052065 -0.000000024 0.000031393 10 6 0.000634999 -0.000264105 0.000383217 11 6 0.009478181 -0.001732440 0.006742207 12 6 0.009477331 0.001732935 0.006741346 13 6 0.000634286 0.000263068 0.000382072 14 1 -0.000172921 0.000034499 -0.000095709 15 1 0.001421601 -0.000240657 0.000965593 16 1 0.001421440 0.000240771 0.000965621 17 1 -0.000173102 -0.000034586 -0.000095908 18 6 0.002350734 0.000043220 0.001269630 19 1 0.000357126 0.000000284 -0.000722096 20 1 -0.000588890 -0.000076831 0.000240148 21 6 0.002351992 -0.000041949 0.001272927 22 1 0.000357047 -0.000000039 -0.000721393 23 1 -0.000588365 0.000076771 0.000240674 ------------------------------------------------------------------- Cartesian Forces: Max 0.009478181 RMS 0.003017203 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 = 0.002593195 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.09391 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758682 0.673242 -1.126171 2 1 0 -0.247711 1.450435 -1.650454 3 6 0 -0.758690 -0.673462 -1.126026 4 1 0 -0.247750 -1.450774 -1.650166 5 8 0 -1.733773 -1.167510 -0.243742 6 8 0 -1.733784 1.167482 -0.244015 7 6 0 -2.385812 0.000050 0.334927 8 1 0 -3.436006 0.000009 0.016204 9 1 0 -2.201886 0.000176 1.416445 10 6 0 0.647844 -0.729713 1.443362 11 6 0 1.207604 -1.411289 0.427947 12 6 0 1.207793 1.411384 0.427536 13 6 0 0.647905 0.730186 1.443133 14 1 0 0.081650 -1.227746 2.226932 15 1 0 1.075666 -2.485847 0.316455 16 1 0 1.075974 2.485917 0.315683 17 1 0 0.081696 1.228514 2.226505 18 6 0 2.138333 0.771796 -0.563201 19 1 0 3.163972 1.125072 -0.310961 20 1 0 1.945838 1.150365 -1.585231 21 6 0 2.138105 -0.772127 -0.563103 22 1 0 3.163702 -1.125679 -0.311088 23 1 0 1.945239 -1.150776 -1.585036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067704 0.000000 3 C 1.346704 2.246567 0.000000 4 H 2.246567 2.901209 1.067705 0.000000 5 O 2.262267 3.322779 1.404741 2.065558 0.000000 6 O 1.404741 2.065561 2.262262 3.322773 2.334993 7 C 2.288132 3.258348 2.288128 3.258342 1.457124 8 H 2.987696 3.879009 2.987687 3.878986 2.080450 9 H 3.000125 3.915088 3.000127 3.915099 2.082989 10 C 3.247938 3.889314 2.929720 3.300293 2.951285 11 C 3.259883 3.824547 2.612572 2.537355 3.026927 12 C 2.612639 2.537333 3.259937 3.824578 3.969146 13 C 2.929685 3.300177 3.247971 3.889380 3.481262 14 H 3.945024 4.723903 3.500818 3.897452 3.066531 15 H 3.927575 4.595039 2.954717 2.586582 3.153535 16 H 2.954776 2.586515 3.927620 4.595035 4.642754 17 H 3.500714 3.897251 3.945025 4.723949 3.890884 18 C 2.952853 2.708483 3.286074 3.437252 4.342369 19 H 4.031865 3.679632 4.391621 4.479766 5.408175 20 H 2.784387 2.214939 3.294190 3.403230 4.551009 21 C 3.285957 3.437184 2.952633 2.708242 3.905094 22 H 4.391534 4.479733 4.031598 3.679242 4.898116 23 H 3.293750 3.402883 2.783838 2.214372 3.915926 6 7 8 9 10 6 O 0.000000 7 C 1.457125 0.000000 8 H 2.080449 1.097494 0.000000 9 H 2.082991 1.097046 1.866475 0.000000 10 C 3.481199 3.311231 4.387152 2.941840 0.000000 11 C 3.969050 3.861757 4.870771 3.820207 1.344970 12 C 3.027101 3.861921 4.870938 3.820387 2.435106 13 C 2.951294 3.311292 4.387210 2.941926 1.459899 14 H 3.890822 3.342982 4.332274 2.716471 1.087472 15 H 4.642623 4.261673 5.159924 4.258244 2.130014 16 H 3.153771 4.261909 5.160174 4.258515 3.434419 17 H 3.066457 3.343020 4.332307 2.716571 2.183687 18 C 3.905347 4.676549 5.657263 4.832380 2.915885 19 H 4.898397 5.699382 6.703172 5.748195 3.584520 20 H 3.916474 4.875800 5.731681 5.247533 3.793660 21 C 4.342283 4.676381 5.657076 4.832244 2.499716 22 H 5.408184 5.699272 6.703017 5.748169 3.092641 23 H 4.550590 4.875311 5.731150 5.247116 3.321404 11 12 13 14 15 11 C 0.000000 12 C 2.822673 0.000000 13 C 2.435114 1.344969 0.000000 14 H 2.130213 3.386891 2.183686 0.000000 15 H 1.088353 3.901052 3.434421 2.494155 0.000000 16 H 3.901045 1.088351 2.130019 4.293350 4.971764 17 H 3.386892 2.130217 1.087471 2.456260 4.293337 18 C 2.571866 1.502178 2.499697 4.001619 3.537696 19 H 3.287323 2.110448 3.092471 4.634368 4.218224 20 H 3.340651 2.159646 3.321471 4.864483 4.194717 21 C 1.502180 2.571880 2.915926 3.495840 2.199827 22 H 2.110466 3.287527 3.584796 3.993871 2.569778 23 H 2.159647 3.340499 3.793534 4.243818 2.480774 16 17 18 19 20 16 H 0.000000 17 H 2.494171 0.000000 18 C 2.199831 3.495827 0.000000 19 H 2.569886 3.993727 1.113717 0.000000 20 H 2.480692 4.243873 1.106758 1.763024 0.000000 21 C 3.537688 4.001661 1.543922 2.171484 2.185792 22 H 4.218421 4.634691 2.171486 2.250751 2.878716 23 H 4.194507 4.864324 2.185798 2.878899 2.301141 21 22 23 21 C 0.000000 22 H 1.113714 0.000000 23 H 1.106760 1.763016 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8626030 1.0132073 0.9426255 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.1303591527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000170 0.000000 0.000039 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.400759274402E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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 -0.008364765 -0.000079760 -0.007278688 2 1 -0.000580898 0.000013450 -0.000452780 3 6 -0.008365991 0.000077862 -0.007279815 4 1 -0.000580988 -0.000013600 -0.000452826 5 8 -0.002971631 0.000048946 -0.000800041 6 8 -0.002969615 -0.000048399 -0.000798402 7 6 -0.001232499 0.000000535 0.000724169 8 1 -0.000157390 0.000000141 0.000235098 9 1 0.000075335 -0.000000024 0.000025629 10 6 0.000712448 -0.000196630 0.000399004 11 6 0.008560625 -0.001337332 0.006033447 12 6 0.008559769 0.001337761 0.006032680 13 6 0.000711905 0.000195706 0.000398030 14 1 -0.000120167 0.000023521 -0.000073057 15 1 0.001310650 -0.000188109 0.000892206 16 1 0.001310480 0.000188214 0.000892225 17 1 -0.000120299 -0.000023593 -0.000073220 18 6 0.002308100 0.000029283 0.001194315 19 1 0.000318048 0.000006626 -0.000643764 20 1 -0.000515447 -0.000070002 0.000235615 21 6 0.002309300 -0.000028146 0.001197240 22 1 0.000317994 -0.000006406 -0.000643132 23 1 -0.000514965 0.000069956 0.000236068 ------------------------------------------------------------------- Cartesian Forces: Max 0.008560625 RMS 0.002726076 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 = 0.002846054 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.35178 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772188 0.673091 -1.137809 2 1 0 -0.259245 1.450635 -1.659435 3 6 0 -0.772198 -0.673314 -1.137665 4 1 0 -0.259286 -1.450977 -1.659148 5 8 0 -1.737581 -1.167457 -0.244858 6 8 0 -1.737589 1.167429 -0.245130 7 6 0 -2.387825 0.000050 0.336135 8 1 0 -3.439177 0.000012 0.021059 9 1 0 -2.200122 0.000176 1.416957 10 6 0 0.649103 -0.729977 1.444098 11 6 0 1.221432 -1.413269 0.437612 12 6 0 1.221619 1.413364 0.437200 13 6 0 0.649163 0.730448 1.443867 14 1 0 0.079602 -1.227388 2.225753 15 1 0 1.100872 -2.489935 0.333556 16 1 0 1.101176 2.490007 0.332785 17 1 0 0.079646 1.228154 2.225322 18 6 0 2.142166 0.771795 -0.561213 19 1 0 3.170821 1.125477 -0.322996 20 1 0 1.936016 1.149233 -1.581270 21 6 0 2.141941 -0.772124 -0.561111 22 1 0 3.170550 -1.126079 -0.323112 23 1 0 1.935426 -1.149644 -1.581065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067605 0.000000 3 C 1.346405 2.246448 0.000000 4 H 2.246448 2.901612 1.067606 0.000000 5 O 2.262070 3.322786 1.404722 2.065418 0.000000 6 O 1.404722 2.065421 2.262064 3.322781 2.334886 7 C 2.288182 3.258428 2.288178 3.258422 1.457204 8 H 2.984768 3.878187 2.984759 3.878165 2.080655 9 H 3.003105 3.915996 3.003107 3.916007 2.083013 10 C 3.264186 3.900267 2.947678 3.312876 2.956387 11 C 3.287761 3.846032 2.646430 2.567168 3.046628 12 C 2.646493 2.567144 3.287816 3.846063 3.985311 13 C 2.947639 3.312758 3.264219 3.900333 3.485739 14 H 3.956123 4.730889 3.513565 3.906058 3.067517 15 H 3.959546 4.620610 2.995496 2.626849 3.184388 16 H 2.995550 2.626782 3.959591 4.620607 4.665753 17 H 3.513455 3.905853 3.956122 4.730933 3.891408 18 C 2.972485 2.726480 3.303658 3.451543 4.348932 19 H 4.051653 3.695559 4.409845 4.493223 5.418123 20 H 2.785271 2.217234 3.294372 3.403896 4.544046 21 C 3.303539 3.451474 2.972269 2.726246 3.912415 22 H 4.409753 4.493185 4.051389 3.695176 4.908928 23 H 3.293936 3.403554 2.784730 2.216678 3.908548 6 7 8 9 10 6 O 0.000000 7 C 1.457206 0.000000 8 H 2.080654 1.097549 0.000000 9 H 2.083015 1.097000 1.866492 0.000000 10 C 3.485676 3.314129 4.389983 2.941418 0.000000 11 C 3.985216 3.877436 4.887960 3.829357 1.344420 12 C 3.046797 3.877597 4.888124 3.829535 2.436295 13 C 2.956391 3.314189 4.390039 2.941503 1.460424 14 H 3.891348 3.341475 4.330010 2.712600 1.087535 15 H 4.665624 4.286145 5.187440 4.274455 2.129519 16 H 3.184617 4.286377 5.187683 4.274723 3.436231 17 H 3.067436 3.341509 4.330038 2.712697 2.183774 18 C 3.912664 4.682056 5.664458 4.833634 2.916476 19 H 4.909207 5.709605 6.713950 5.756802 3.595051 20 H 3.909089 4.867511 5.725457 5.236156 3.786875 21 C 4.348846 4.681889 5.664273 4.833498 2.500241 22 H 5.418125 5.709492 6.713793 5.756770 3.104452 23 H 4.543632 4.867028 5.724934 5.235741 3.313965 11 12 13 14 15 11 C 0.000000 12 C 2.826634 0.000000 13 C 2.436301 1.344419 0.000000 14 H 2.129736 3.387727 2.183773 0.000000 15 H 1.088380 3.906542 3.436233 2.493477 0.000000 16 H 3.906536 1.088379 2.129524 4.294877 4.979943 17 H 3.387728 2.129739 1.087535 2.455542 4.294865 18 C 2.572918 1.501948 2.500223 4.002259 3.538897 19 H 3.289966 2.111910 3.104290 4.646260 4.217459 20 H 3.339600 2.157394 3.314035 4.856750 4.196137 21 C 1.501949 2.572931 2.916512 3.496729 2.198893 22 H 2.111928 3.290163 3.595316 4.007609 2.564154 23 H 2.157393 3.339450 3.786745 4.235799 2.481660 16 17 18 19 20 16 H 0.000000 17 H 2.493491 0.000000 18 C 2.198897 3.496717 0.000000 19 H 2.564259 4.007472 1.113539 0.000000 20 H 2.481580 4.235857 1.107011 1.763111 0.000000 21 C 3.538890 4.002297 1.543919 2.171677 2.185118 22 H 4.217652 4.646570 2.171679 2.251556 2.878207 23 H 4.195933 4.856586 2.185124 2.878387 2.298877 21 22 23 21 C 0.000000 22 H 1.113536 0.000000 23 H 1.107013 1.763103 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8563861 1.0064661 0.9377712 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6530637741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000183 0.000000 0.000050 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.418023886802E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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 -0.007560851 -0.000054384 -0.006400923 2 1 -0.000567538 0.000009102 -0.000447069 3 6 -0.007561798 0.000052747 -0.006401733 4 1 -0.000567607 -0.000009241 -0.000447094 5 8 -0.002976069 0.000055171 -0.000965300 6 8 -0.002974096 -0.000054746 -0.000963709 7 6 -0.001132532 0.000000482 0.000691045 8 1 -0.000150536 0.000000133 0.000245264 9 1 0.000096634 -0.000000024 0.000019749 10 6 0.000798947 -0.000147336 0.000414776 11 6 0.007699804 -0.001016072 0.005374500 12 6 0.007698942 0.001016446 0.005373811 13 6 0.000798533 0.000146524 0.000413965 14 1 -0.000076319 0.000015584 -0.000053863 15 1 0.001192039 -0.000141225 0.000812998 16 1 0.001191866 0.000141323 0.000813008 17 1 -0.000076411 -0.000015645 -0.000053992 18 6 0.002243528 0.000019909 0.001122906 19 1 0.000282388 0.000009848 -0.000565970 20 1 -0.000443199 -0.000062498 0.000228583 21 6 0.002244677 -0.000018905 0.001125485 22 1 0.000282359 -0.000009651 -0.000565406 23 1 -0.000442762 0.000062460 0.000228971 ------------------------------------------------------------------- Cartesian Forces: Max 0.007699804 RMS 0.002458204 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 = 0.003114278 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.60965 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785716 0.672974 -1.149152 2 1 0 -0.271646 1.450758 -1.669142 3 6 0 -0.785727 -0.673200 -1.149010 4 1 0 -0.271688 -1.451103 -1.668855 5 8 0 -1.741803 -1.167393 -0.246311 6 8 0 -1.741809 1.167366 -0.246580 7 6 0 -2.389874 0.000051 0.337415 8 1 0 -3.442556 0.000015 0.026647 9 1 0 -2.197711 0.000175 1.417418 10 6 0 0.650665 -0.730183 1.444950 11 6 0 1.235210 -1.414922 0.447139 12 6 0 1.235396 1.415018 0.446725 13 6 0 0.650725 0.730653 1.444718 14 1 0 0.078240 -1.227133 2.224831 15 1 0 1.126157 -2.493559 0.350729 16 1 0 1.126458 2.493633 0.349958 17 1 0 0.078282 1.227898 2.224398 18 6 0 2.146287 0.771780 -0.559134 19 1 0 3.177650 1.125965 -0.334648 20 1 0 1.926695 1.148144 -1.577047 21 6 0 2.146063 -0.772107 -0.559027 22 1 0 3.177377 -1.126562 -0.334752 23 1 0 1.926114 -1.148556 -1.576834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067523 0.000000 3 C 1.346173 2.246334 0.000000 4 H 2.246334 2.901861 1.067524 0.000000 5 O 2.261897 3.322729 1.404697 2.065275 0.000000 6 O 1.404697 2.065278 2.261892 3.322725 2.334760 7 C 2.288237 3.258482 2.288233 3.258477 1.457278 8 H 2.982311 3.877502 2.982302 3.877482 2.080843 9 H 3.005606 3.916729 3.005608 3.916739 2.083041 10 C 3.280459 3.912126 2.965654 3.326596 2.962333 11 C 3.315358 3.867995 2.679932 2.597976 3.066717 12 C 2.679991 2.597950 3.315413 3.868027 4.001607 13 C 2.965611 3.326476 3.280491 3.912191 3.490894 14 H 3.967441 4.738834 3.526484 3.915789 3.069636 15 H 3.991470 4.646652 3.036154 2.668222 3.215644 16 H 3.036205 2.668154 3.991515 4.646650 4.688878 17 H 3.526369 3.915581 3.967439 4.738876 3.892883 18 C 2.992411 2.745820 3.321540 3.466885 4.356087 19 H 4.071472 3.712682 4.428153 4.507695 5.428472 20 H 2.786764 2.220982 3.295109 3.405495 4.537670 21 C 3.321421 3.466815 2.992200 2.745591 3.920401 22 H 4.428056 4.507653 4.071210 3.712305 4.920144 23 H 3.294678 3.405159 2.786231 2.220437 3.901828 6 7 8 9 10 6 O 0.000000 7 C 1.457279 0.000000 8 H 2.080842 1.097596 0.000000 9 H 2.083043 1.096965 1.866516 0.000000 10 C 3.490831 3.317342 4.393089 2.940651 0.000000 11 C 4.001512 3.892997 4.905136 3.837824 1.343945 12 C 3.066880 3.893156 4.905297 3.838000 2.437263 13 C 2.962333 3.317399 4.393143 2.940736 1.460836 14 H 3.892824 3.340645 4.328268 2.708903 1.087587 15 H 4.688751 4.310539 5.214986 4.290062 2.129062 16 H 3.215866 4.310765 5.215223 4.290327 3.437787 17 H 3.069548 3.340675 4.328292 2.708997 2.183860 18 C 3.920646 4.687869 5.672206 4.834506 2.917042 19 H 4.920421 5.719849 6.724985 5.764689 3.605261 20 H 3.902362 4.859634 5.720043 5.224498 3.780057 21 C 4.355999 4.687703 5.672023 4.834369 2.500779 22 H 5.428468 5.719733 6.724827 5.764651 3.115883 23 H 4.537260 4.859156 5.719527 5.224085 3.306507 11 12 13 14 15 11 C 0.000000 12 C 2.829941 0.000000 13 C 2.437269 1.343944 0.000000 14 H 2.129328 3.388456 2.183860 0.000000 15 H 1.088414 3.911282 3.437789 2.492834 0.000000 16 H 3.911276 1.088413 2.129066 4.296280 4.987193 17 H 3.388456 2.129330 1.087587 2.455032 4.296269 18 C 2.573774 1.501742 2.500764 4.002866 3.539909 19 H 3.292472 2.113397 3.115729 4.657720 4.216553 20 H 3.338381 2.155173 3.306579 4.849021 4.197521 21 C 1.501744 2.573785 2.917074 3.497544 2.198013 22 H 2.113413 3.292663 3.605515 4.020726 2.558528 23 H 2.155172 3.338232 3.779923 4.227703 2.482834 16 17 18 19 20 16 H 0.000000 17 H 2.492847 0.000000 18 C 2.198016 3.497534 0.000000 19 H 2.558631 4.020596 1.113351 0.000000 20 H 2.482754 4.227763 1.107257 1.763217 0.000000 21 C 3.539902 4.002899 1.543887 2.171910 2.184457 22 H 4.216742 4.658017 2.171911 2.252527 2.877810 23 H 4.197322 4.848854 2.184463 2.877987 2.296699 21 22 23 21 C 0.000000 22 H 1.113349 0.000000 23 H 1.107259 1.763210 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8504338 0.9995706 0.9327947 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.1717112815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000196 0.000000 0.000064 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.433579860717E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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 -0.006815005 -0.000036957 -0.005610895 2 1 -0.000544977 0.000006072 -0.000430234 3 6 -0.006815741 0.000035549 -0.005611467 4 1 -0.000545031 -0.000006201 -0.000430244 5 8 -0.002966740 0.000053762 -0.001099909 6 8 -0.002964842 -0.000053445 -0.001098393 7 6 -0.001035407 0.000000438 0.000658825 8 1 -0.000142760 0.000000126 0.000253352 9 1 0.000115294 -0.000000025 0.000013732 10 6 0.000889644 -0.000111298 0.000431721 11 6 0.006895761 -0.000760166 0.004764165 12 6 0.006894896 0.000760495 0.004763542 13 6 0.000889326 0.000110592 0.000431060 14 1 -0.000039632 0.000010079 -0.000037306 15 1 0.001070958 -0.000101117 0.000731416 16 1 0.001070787 0.000101208 0.000731419 17 1 -0.000039692 -0.000010130 -0.000037405 18 6 0.002164237 0.000014168 0.001057969 19 1 0.000250518 0.000011027 -0.000490563 20 1 -0.000373920 -0.000054986 0.000219362 21 6 0.002165338 -0.000013293 0.001060226 22 1 0.000250513 -0.000010852 -0.000490063 23 1 -0.000373523 0.000054953 0.000219691 ------------------------------------------------------------------- Cartesian Forces: Max 0.006895761 RMS 0.002213477 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 = 0.003374423 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.86752 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.799268 0.672882 -1.160208 2 1 0 -0.284803 1.450825 -1.679433 3 6 0 -0.799281 -0.673111 -1.160067 4 1 0 -0.284846 -1.451172 -1.679146 5 8 0 -1.746474 -1.167329 -0.248116 6 8 0 -1.746477 1.167302 -0.248382 7 6 0 -2.391954 0.000052 0.338772 8 1 0 -3.446147 0.000018 0.033030 9 1 0 -2.194595 0.000175 1.417813 10 6 0 0.652593 -0.730345 1.445938 11 6 0 1.248916 -1.416284 0.456508 12 6 0 1.249100 1.416381 0.456093 13 6 0 0.652651 0.730813 1.445704 14 1 0 0.077575 -1.226959 2.224182 15 1 0 1.151298 -2.496714 0.367809 16 1 0 1.151595 2.496790 0.367037 17 1 0 0.077616 1.227722 2.223747 18 6 0 2.150698 0.771756 -0.556950 19 1 0 3.184471 1.126507 -0.345797 20 1 0 1.917995 1.147108 -1.572578 21 6 0 2.150477 -0.772081 -0.556838 22 1 0 3.184197 -1.127100 -0.345889 23 1 0 1.917424 -1.147521 -1.572356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067456 0.000000 3 C 1.345993 2.246226 0.000000 4 H 2.246226 2.901997 1.067457 0.000000 5 O 2.261744 3.322631 1.404664 2.065132 0.000000 6 O 1.404665 2.065134 2.261740 3.322628 2.334630 7 C 2.288294 3.258523 2.288290 3.258519 1.457346 8 H 2.980358 3.877043 2.980349 3.877024 2.081016 9 H 3.007602 3.917221 3.007604 3.917231 2.083073 10 C 3.296808 3.924812 2.983701 3.341337 2.969224 11 C 3.342670 3.890354 2.713067 2.629574 3.087205 12 C 2.713122 2.629546 3.342725 3.890385 4.018075 13 C 2.983657 3.341215 3.296840 3.924875 3.496823 14 H 3.978988 4.747636 3.539600 3.926523 3.072941 15 H 4.023168 4.672970 3.076474 2.710294 3.247108 16 H 3.076521 2.710225 4.023212 4.672968 4.712004 17 H 3.539481 3.926313 3.978984 4.747676 3.895341 18 C 3.012640 2.766364 3.339726 3.483190 4.363872 19 H 4.091359 3.730902 4.446565 4.523098 5.439250 20 H 2.788989 2.226203 3.296506 3.408068 4.532014 21 C 3.339606 3.483119 3.012433 2.766142 3.929091 22 H 4.446465 4.523052 4.091099 3.730531 4.931805 23 H 3.296080 3.407737 2.788464 2.225669 3.895915 6 7 8 9 10 6 O 0.000000 7 C 1.457347 0.000000 8 H 2.081015 1.097634 0.000000 9 H 2.083075 1.096942 1.866549 0.000000 10 C 3.496758 3.320927 4.396522 2.939545 0.000000 11 C 4.017980 3.908427 4.922282 3.845547 1.343535 12 C 3.087362 3.908583 4.922439 3.845722 2.438041 13 C 2.969220 3.320983 4.396573 2.939629 1.461157 14 H 3.895282 3.340494 4.327035 2.705336 1.087628 15 H 4.711879 4.334665 5.242351 4.304876 2.128645 16 H 3.247322 4.334886 5.242581 4.305137 3.439102 17 H 3.072847 3.340521 4.327055 2.705429 2.183944 18 C 3.929331 4.693989 5.680522 4.834935 2.917564 19 H 4.932079 5.730100 6.736289 5.771767 3.615054 20 H 3.896441 4.852283 5.715576 5.212609 3.773262 21 C 4.363783 4.693824 5.680342 4.834799 2.501302 22 H 5.439241 5.729982 6.736129 5.771724 3.126832 23 H 4.531609 4.851811 5.715068 5.212198 3.299080 11 12 13 14 15 11 C 0.000000 12 C 2.832665 0.000000 13 C 2.438046 1.343535 0.000000 14 H 2.128980 3.389078 2.183943 0.000000 15 H 1.088450 3.915312 3.439103 2.492244 0.000000 16 H 3.915306 1.088449 2.128648 4.297535 4.993503 17 H 3.389078 2.128982 1.087628 2.454681 4.297525 18 C 2.574457 1.501558 2.501288 4.003422 3.540744 19 H 3.294822 2.114880 3.126685 4.668661 4.215537 20 H 3.337040 2.153006 3.299155 4.841355 4.198852 21 C 1.501559 2.574466 2.917593 3.498272 2.197200 22 H 2.114895 3.295007 3.615297 4.033155 2.553015 23 H 2.153004 3.336893 3.773125 4.219603 2.484253 16 17 18 19 20 16 H 0.000000 17 H 2.492254 0.000000 18 C 2.197203 3.498264 0.000000 19 H 2.553114 4.033032 1.113158 0.000000 20 H 2.484173 4.219665 1.107493 1.763343 0.000000 21 C 3.540738 4.003451 1.543837 2.172169 2.183818 22 H 4.215722 4.668947 2.172170 2.253607 2.877509 23 H 4.198659 4.841184 2.183824 2.877683 2.294629 21 22 23 21 C 0.000000 22 H 1.113156 0.000000 23 H 1.107495 1.763336 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8447316 0.9925198 0.9276846 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.6858464367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000211 0.000000 0.000080 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447558245030E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.15D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.29D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.13D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.23D-07 Max=4.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.93D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006128308 -0.000024997 -0.004906203 2 1 -0.000516216 0.000003924 -0.000406019 3 6 -0.006128873 0.000023792 -0.004906603 4 1 -0.000516260 -0.000004042 -0.000406021 5 8 -0.002942693 0.000048044 -0.001204177 6 8 -0.002940883 -0.000047817 -0.001202760 7 6 -0.000942998 0.000000395 0.000626873 8 1 -0.000134104 0.000000118 0.000259043 9 1 0.000130820 -0.000000024 0.000007523 10 6 0.000979589 -0.000084823 0.000450572 11 6 0.006148113 -0.000560233 0.004201027 12 6 0.006147255 0.000560523 0.004200462 13 6 0.000979340 0.000084218 0.000450043 14 1 -0.000008729 0.000006422 -0.000022712 15 1 0.000951334 -0.000068159 0.000650089 16 1 0.000951170 0.000068243 0.000650086 17 1 -0.000008771 -0.000006466 -0.000022787 18 6 0.002075622 0.000011024 0.001000027 19 1 0.000222553 0.000010969 -0.000418843 20 1 -0.000308782 -0.000047868 0.000208257 21 6 0.002076676 -0.000010268 0.001001990 22 1 0.000222569 -0.000010811 -0.000418401 23 1 -0.000308424 0.000047835 0.000208534 ------------------------------------------------------------------- Cartesian Forces: Max 0.006148113 RMS 0.001991257 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 = 0.003606546 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 4.12539 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812845 0.672810 -1.170984 2 1 0 -0.298616 1.450850 -1.690182 3 6 0 -0.812859 -0.673042 -1.170844 4 1 0 -0.298660 -1.451201 -1.689895 5 8 0 -1.751626 -1.167268 -0.250287 6 8 0 -1.751626 1.167242 -0.250551 7 6 0 -2.394064 0.000053 0.340209 8 1 0 -3.449949 0.000021 0.040260 9 1 0 -2.190728 0.000174 1.418130 10 6 0 0.654947 -0.730469 1.447086 11 6 0 1.262516 -1.417392 0.465692 12 6 0 1.262698 1.417489 0.465276 13 6 0 0.655005 0.730936 1.446851 14 1 0 0.077636 -1.226841 2.223831 15 1 0 1.176078 -2.499409 0.384634 16 1 0 1.176370 2.499487 0.383861 17 1 0 0.077676 1.227604 2.223394 18 6 0 2.155408 0.771725 -0.554642 19 1 0 3.191302 1.127081 -0.356318 20 1 0 1.910036 1.146131 -1.567880 21 6 0 2.155189 -0.772049 -0.554526 22 1 0 3.191028 -1.127670 -0.356400 23 1 0 1.909474 -1.146544 -1.567650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067401 0.000000 3 C 1.345852 2.246124 0.000000 4 H 2.246125 2.902051 1.067401 0.000000 5 O 2.261610 3.322511 1.404623 2.064993 0.000000 6 O 1.404624 2.064996 2.261606 3.322508 2.334510 7 C 2.288353 3.258558 2.288350 3.258554 1.457412 8 H 2.978938 3.876885 2.978931 3.876867 2.081173 9 H 3.009071 3.917416 3.009074 3.917426 2.083110 10 C 3.313290 3.938259 3.001884 3.357003 2.977156 11 C 3.369685 3.913021 2.745812 2.661760 3.108092 12 C 2.745864 2.661731 3.369739 3.913052 4.034742 13 C 3.001836 3.356880 3.313322 3.938321 3.503616 14 H 3.990789 4.757215 3.552955 3.938170 3.077500 15 H 4.054471 4.699375 3.116247 2.752683 3.278593 16 H 3.116291 2.752613 4.054513 4.699373 4.735018 17 H 3.552834 3.937958 3.990784 4.757252 3.898828 18 C 3.033181 2.787991 3.358224 3.500378 4.372327 19 H 4.111355 3.750140 4.465109 4.539361 5.450488 20 H 2.792068 2.232925 3.298664 3.411650 4.527210 21 C 3.358105 3.500308 3.032979 2.787775 3.938523 22 H 4.465006 4.539312 4.111097 3.749774 4.943952 23 H 3.298244 3.411324 2.791551 2.232402 3.890955 6 7 8 9 10 6 O 0.000000 7 C 1.457413 0.000000 8 H 2.081172 1.097663 0.000000 9 H 2.083112 1.096931 1.866591 0.000000 10 C 3.503551 3.324951 4.400334 2.938118 0.000000 11 C 4.034648 3.923706 4.939370 3.852469 1.343182 12 C 3.108243 3.923859 4.939523 3.852643 2.438654 13 C 2.977148 3.325006 4.400384 2.938202 1.461404 14 H 3.898769 3.341047 4.326318 2.701887 1.087661 15 H 4.734895 4.358347 5.269332 4.318727 2.128269 16 H 3.278798 4.358563 5.269556 4.318984 3.440195 17 H 3.077401 3.341072 4.326335 2.701979 2.184020 18 C 3.938759 4.700418 5.689417 4.834875 2.918027 19 H 4.944223 5.740353 6.747870 5.777961 3.624342 20 H 3.891474 4.845572 5.712191 5.200551 3.766549 21 C 4.372237 4.700255 5.689239 4.834738 2.501781 22 H 5.450472 5.740233 6.747711 5.777913 3.137202 23 H 4.526810 4.845106 5.711690 5.200144 3.291746 11 12 13 14 15 11 C 0.000000 12 C 2.834881 0.000000 13 C 2.438658 1.343181 0.000000 14 H 2.128686 3.389597 2.184020 0.000000 15 H 1.088486 3.918685 3.440196 2.491716 0.000000 16 H 3.918680 1.088485 2.128272 4.298630 4.998896 17 H 3.389596 2.128688 1.087661 2.454445 4.298622 18 C 2.574989 1.501391 2.501769 4.003912 3.541418 19 H 3.297008 2.116334 3.137062 4.679000 4.214447 20 H 3.335617 2.150908 3.291822 4.833814 4.200114 21 C 1.501392 2.574998 2.918052 3.498904 2.196464 22 H 2.116349 3.297187 3.624575 4.044828 2.547709 23 H 2.150905 3.335472 3.766409 4.211580 2.485865 16 17 18 19 20 16 H 0.000000 17 H 2.491725 0.000000 18 C 2.196466 3.498897 0.000000 19 H 2.547806 4.044711 1.112963 0.000000 20 H 2.485786 4.211643 1.107717 1.763487 0.000000 21 C 3.541413 4.003937 1.543774 2.172443 2.183209 22 H 4.214629 4.679274 2.172443 2.254751 2.877289 23 H 4.199926 4.833640 2.183214 2.877460 2.292675 21 22 23 21 C 0.000000 22 H 1.112961 0.000000 23 H 1.107719 1.763480 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8392637 0.9853140 0.9224315 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.1949557584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000228 0.000000 0.000099 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.460091975967E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-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 -0.005500420 -0.000016827 -0.004282554 2 1 -0.000483529 0.000002373 -0.000377249 3 6 -0.005500878 0.000015795 -0.004282843 4 1 -0.000483567 -0.000002480 -0.000377247 5 8 -0.002902912 0.000040496 -0.001278940 6 8 -0.002901214 -0.000040345 -0.001277633 7 6 -0.000856675 0.000000359 0.000594291 8 1 -0.000124606 0.000000110 0.000262037 9 1 0.000142846 -0.000000023 0.000001062 10 6 0.001064085 -0.000065167 0.000471601 11 6 0.005456433 -0.000406853 0.003683813 12 6 0.005455586 0.000407113 0.003683292 13 6 0.001063883 0.000064653 0.000471185 14 1 0.000017362 0.000004112 -0.000009618 15 1 0.000836081 -0.000042212 0.000571013 16 1 0.000835923 0.000042288 0.000571005 17 1 0.000017340 -0.000004149 -0.000009671 18 6 0.001981630 0.000009481 0.000948269 19 1 0.000198403 0.000010229 -0.000351740 20 1 -0.000248582 -0.000041317 0.000195540 21 6 0.001982634 -0.000008835 0.000949970 22 1 0.000198435 -0.000010087 -0.000351355 23 1 -0.000248261 0.000041285 0.000195770 ------------------------------------------------------------------- Cartesian Forces: Max 0.005500878 RMS 0.001790562 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 = 0.003792119 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.38325 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826446 0.672754 -1.181488 2 1 0 -0.312987 1.450846 -1.701273 3 6 0 -0.826461 -0.672988 -1.181348 4 1 0 -0.313033 -1.451199 -1.700986 5 8 0 -1.757284 -1.167215 -0.252833 6 8 0 -1.757280 1.167189 -0.253095 7 6 0 -2.396202 0.000054 0.341727 8 1 0 -3.453957 0.000024 0.048368 9 1 0 -2.186081 0.000173 1.418349 10 6 0 0.657786 -0.730563 1.448423 11 6 0 1.275968 -1.418280 0.474658 12 6 0 1.276148 1.418377 0.474241 13 6 0 0.657843 0.731029 1.448187 14 1 0 0.078461 -1.226762 2.223814 15 1 0 1.200287 -2.501668 0.401041 16 1 0 1.200575 2.501748 0.400268 17 1 0 0.078501 1.227524 2.223376 18 6 0 2.160424 0.771692 -0.552194 19 1 0 3.198163 1.127668 -0.366092 20 1 0 1.902938 1.145213 -1.562981 21 6 0 2.160208 -0.772014 -0.552074 22 1 0 3.197889 -1.128253 -0.366163 23 1 0 1.902386 -1.145627 -1.562743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067354 0.000000 3 C 1.345742 2.246029 0.000000 4 H 2.246030 2.902045 1.067355 0.000000 5 O 2.261492 3.322381 1.404575 2.064862 0.000000 6 O 1.404575 2.064864 2.261488 3.322378 2.334404 7 C 2.288415 3.258594 2.288412 3.258590 1.457476 8 H 2.978074 3.877089 2.978067 3.877073 2.081314 9 H 3.010003 3.917266 3.010006 3.917275 2.083150 10 C 3.329966 3.952408 3.020264 3.373511 2.986218 11 C 3.396378 3.935904 2.778133 2.694334 3.129360 12 C 2.778181 2.694302 3.396431 3.935934 4.051621 13 C 3.020215 3.373388 3.329997 3.952469 3.511359 14 H 4.002886 4.767507 3.566605 3.950657 3.083389 15 H 4.085217 4.725684 3.155271 2.795020 3.309916 16 H 3.155310 2.794949 4.085257 4.725681 4.757810 17 H 3.566482 3.950444 4.002879 4.767543 3.903395 18 C 3.054045 2.810586 3.377043 3.518374 4.381485 19 H 4.131500 3.770322 4.483816 4.556423 5.462213 20 H 2.796121 2.241174 3.301684 3.416274 4.523388 21 C 3.376924 3.518303 3.053847 2.810375 3.948730 22 H 4.483710 4.556372 4.131245 3.769963 4.956622 23 H 3.301271 3.415954 2.795614 2.240661 3.887095 6 7 8 9 10 6 O 0.000000 7 C 1.457477 0.000000 8 H 2.081313 1.097681 0.000000 9 H 2.083151 1.096935 1.866643 0.000000 10 C 3.511292 3.329478 4.404581 2.936402 0.000000 11 C 4.051527 3.938804 4.956360 3.858542 1.342878 12 C 3.129505 3.938954 4.956509 3.858714 2.439129 13 C 2.986205 3.329531 4.404630 2.936485 1.461593 14 H 3.903335 3.342347 4.326146 2.698572 1.087686 15 H 4.757689 4.381423 5.295737 4.331468 2.127939 16 H 3.310111 4.381633 5.295953 4.331720 3.441087 17 H 3.083284 3.342371 4.326161 2.698664 2.184085 18 C 3.948960 4.707161 5.698896 4.834292 2.918417 19 H 4.956889 5.750604 6.759738 5.783214 3.633044 20 H 3.887606 4.839619 5.710011 5.188402 3.759986 21 C 4.381394 4.707000 5.698721 4.834156 2.502195 22 H 5.462192 5.750482 6.759578 5.783162 3.146904 23 H 4.522992 4.839158 5.709519 5.187998 3.284574 11 12 13 14 15 11 C 0.000000 12 C 2.836657 0.000000 13 C 2.439132 1.342877 0.000000 14 H 2.128438 3.390018 2.184085 0.000000 15 H 1.088520 3.921462 3.441088 2.491260 0.000000 16 H 3.921458 1.088519 2.127942 4.299563 5.003415 17 H 3.390017 2.128440 1.087686 2.454285 4.299555 18 C 2.575395 1.501238 2.502184 4.004324 3.541949 19 H 3.299022 2.117738 3.146769 4.688656 4.213322 20 H 3.334150 2.148896 3.284652 4.826468 4.201290 21 C 1.501239 2.575403 2.918439 3.499432 2.195809 22 H 2.117752 3.299196 3.633267 4.055677 2.542692 23 H 2.148893 3.334006 3.759844 4.203724 2.487616 16 17 18 19 20 16 H 0.000000 17 H 2.491268 0.000000 18 C 2.195811 3.499425 0.000000 19 H 2.542786 4.055565 1.112769 0.000000 20 H 2.487538 4.203789 1.107929 1.763649 0.000000 21 C 3.541944 4.004345 1.543706 2.172725 2.182632 22 H 4.213500 4.688920 2.172724 2.255921 2.877137 23 H 4.201106 4.826292 2.182637 2.877305 2.290841 21 22 23 21 C 0.000000 22 H 1.112767 0.000000 23 H 1.107931 1.763643 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8340130 0.9779551 0.9170284 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.6985739226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000246 0.000000 0.000120 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471312969405E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-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 -0.004929859 -0.000011292 -0.003734389 2 1 -0.000448665 0.000001237 -0.000346069 3 6 -0.004930239 0.000010410 -0.003734608 4 1 -0.000448700 -0.000001332 -0.000346067 5 8 -0.002846657 0.000032819 -0.001325510 6 8 -0.002845082 -0.000032729 -0.001324323 7 6 -0.000777458 0.000000324 0.000560095 8 1 -0.000114336 0.000000103 0.000262103 9 1 0.000151149 -0.000000022 -0.000005685 10 6 0.001138933 -0.000050302 0.000494510 11 6 0.004820407 -0.000291185 0.003211523 12 6 0.004819583 0.000291419 0.003211047 13 6 0.001138759 0.000049868 0.000494185 14 1 0.000039293 0.000002725 0.000002231 15 1 0.000727287 -0.000022769 0.000495699 16 1 0.000727141 0.000022838 0.000495689 17 1 0.000039280 -0.000002756 0.000002194 18 6 0.001884950 0.000008759 0.000901151 19 1 0.000177851 0.000009168 -0.000289959 20 1 -0.000193855 -0.000035373 0.000181501 21 6 0.001885896 -0.000008208 0.000902616 22 1 0.000177895 -0.000009042 -0.000289626 23 1 -0.000193570 0.000035341 0.000181692 ------------------------------------------------------------------- Cartesian Forces: Max 0.004930239 RMS 0.001610164 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 = 0.003914787 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.64111 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840067 0.672710 -1.191728 2 1 0 -0.327821 1.450821 -1.712599 3 6 0 -0.840083 -0.672946 -1.191588 4 1 0 -0.327867 -1.451177 -1.712311 5 8 0 -1.763464 -1.167172 -0.255756 6 8 0 -1.763457 1.167147 -0.256015 7 6 0 -2.398372 0.000055 0.343319 8 1 0 -3.458160 0.000028 0.057363 9 1 0 -2.180649 0.000173 1.418447 10 6 0 0.661163 -0.730635 1.449980 11 6 0 1.289226 -1.418981 0.483369 12 6 0 1.289403 1.419079 0.482950 13 6 0 0.661220 0.731099 1.449743 14 1 0 0.080092 -1.226706 2.224173 15 1 0 1.223726 -2.503522 0.416872 16 1 0 1.224009 2.503604 0.416098 17 1 0 0.080132 1.227467 2.223733 18 6 0 2.165753 0.771658 -0.549593 19 1 0 3.205076 1.128254 -0.375002 20 1 0 1.896815 1.144357 -1.557914 21 6 0 2.165539 -0.771979 -0.549470 22 1 0 3.204803 -1.128834 -0.375062 23 1 0 1.896272 -1.144772 -1.557670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067314 0.000000 3 C 1.345656 2.245941 0.000000 4 H 2.245941 2.901998 1.067315 0.000000 5 O 2.261387 3.322251 1.404519 2.064740 0.000000 6 O 1.404520 2.064742 2.261384 3.322249 2.334319 7 C 2.288482 3.258635 2.288479 3.258632 1.457539 8 H 2.977774 3.877704 2.977767 3.877689 2.081440 9 H 3.010395 3.916733 3.010397 3.916741 2.083193 10 C 3.346892 3.967208 3.038906 3.390788 2.996484 11 C 3.422719 3.958898 2.809983 2.727093 3.150972 12 C 2.810028 2.727060 3.422771 3.958928 4.068707 13 C 3.038855 3.390665 3.346922 3.967268 3.520121 14 H 4.015326 4.778463 3.580614 3.963928 3.090678 15 H 4.115250 4.751713 3.193347 2.836952 3.340892 16 H 3.193382 2.836878 4.115289 4.751710 4.780270 17 H 3.580488 3.963713 4.015319 4.778498 3.909093 18 C 3.075236 2.834035 3.396187 3.537096 4.391372 19 H 4.151836 3.791382 4.502716 4.574227 5.474449 20 H 2.801262 2.250967 3.305661 3.421966 4.520667 21 C 3.396070 3.537026 3.075043 2.833829 3.959736 22 H 4.502607 4.574172 4.151584 3.791029 4.969847 23 H 3.305254 3.421651 2.800763 2.250466 3.884475 6 7 8 9 10 6 O 0.000000 7 C 1.457540 0.000000 8 H 2.081439 1.097689 0.000000 9 H 2.083195 1.096952 1.866704 0.000000 10 C 3.520053 3.334570 4.409316 2.934445 0.000000 11 C 4.068614 3.953689 4.973202 3.863729 1.342617 12 C 3.151110 3.953835 4.973347 3.863898 2.439488 13 C 2.996466 3.334622 4.409362 2.934528 1.461734 14 H 3.909032 3.344449 4.326565 2.695436 1.087706 15 H 4.780152 4.403737 5.321378 4.342972 2.127656 16 H 3.341079 4.403941 5.321587 4.343221 3.441803 17 H 3.090568 3.344470 4.326578 2.695527 2.184137 18 C 3.959961 4.714223 5.708958 4.833175 2.918727 19 H 4.970110 5.760855 6.771894 5.787492 3.641088 20 H 3.884978 4.834538 5.709148 5.176254 3.753646 21 C 4.391280 4.714064 5.708785 4.833039 2.502530 22 H 5.474423 5.760732 6.771734 5.787437 3.155859 23 H 4.520275 4.834083 5.708663 5.175853 3.277645 11 12 13 14 15 11 C 0.000000 12 C 2.838060 0.000000 13 C 2.439491 1.342616 0.000000 14 H 2.128232 3.390349 2.184136 0.000000 15 H 1.088551 3.923708 3.441804 2.490882 0.000000 16 H 3.923704 1.088550 2.127658 4.300336 5.007127 17 H 3.390348 2.128233 1.087706 2.454172 4.300329 18 C 2.575696 1.501096 2.502521 4.004649 3.542355 19 H 3.300861 2.119072 3.155730 4.697560 4.212198 20 H 3.332672 2.146987 3.277725 4.819399 4.202363 21 C 1.501097 2.575702 2.918745 3.499851 2.195238 22 H 2.119086 3.301030 3.641302 4.065638 2.538029 23 H 2.146983 3.332529 3.753502 4.196136 2.489446 16 17 18 19 20 16 H 0.000000 17 H 2.490889 0.000000 18 C 2.195240 3.499845 0.000000 19 H 2.538121 4.065531 1.112581 0.000000 20 H 2.489367 4.196202 1.108126 1.763828 0.000000 21 C 3.542351 4.004668 1.543637 2.173007 2.182090 22 H 4.212373 4.697814 2.173006 2.257088 2.877041 23 H 4.202183 4.819221 2.182095 2.877206 2.289128 21 22 23 21 C 0.000000 22 H 1.112579 0.000000 23 H 1.108127 1.763822 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8289628 0.9704485 0.9114726 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.1963812173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000267 0.000000 0.000142 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481349725703E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.34D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=3.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004414220 -0.000007578 -0.003255346 2 1 -0.000412980 0.000000392 -0.000314123 3 6 -0.004414550 0.000006821 -0.003255518 4 1 -0.000413012 -0.000000478 -0.000314121 5 8 -0.002773624 0.000026045 -0.001345677 6 8 -0.002772173 -0.000025999 -0.001344608 7 6 -0.000706030 0.000000291 0.000523430 8 1 -0.000103413 0.000000092 0.000259069 9 1 0.000155613 -0.000000019 -0.000012697 10 6 0.001200675 -0.000038767 0.000518394 11 6 0.004239733 -0.000205351 0.002783348 12 6 0.004238943 0.000205560 0.002782904 13 6 0.001200512 0.000038405 0.000518143 14 1 0.000057451 0.000001940 0.000012910 15 1 0.000626452 -0.000009087 0.000425309 16 1 0.000626314 0.000009149 0.000425294 17 1 0.000057447 -0.000001967 0.000012887 18 6 0.001787244 0.000008281 0.000856865 19 1 0.000160567 0.000008016 -0.000234009 20 1 -0.000144972 -0.000030010 0.000166500 21 6 0.001788125 -0.000007813 0.000858115 22 1 0.000160620 -0.000007903 -0.000233725 23 1 -0.000144723 0.000029979 0.000166657 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414550 RMS 0.001448637 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 = 0.003964394 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.89896 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.853701 0.672675 -1.201713 2 1 0 -0.343021 1.450782 -1.724057 3 6 0 -0.853718 -0.672914 -1.201574 4 1 0 -0.343069 -1.451141 -1.723770 5 8 0 -1.770170 -1.167140 -0.259047 6 8 0 -1.770160 1.167114 -0.259303 7 6 0 -2.400577 0.000056 0.344973 8 1 0 -3.462540 0.000031 0.067219 9 1 0 -2.174456 0.000172 1.418398 10 6 0 0.665121 -0.730687 1.451789 11 6 0 1.302237 -1.419526 0.491786 12 6 0 1.302412 1.419625 0.491366 13 6 0 0.665177 0.731151 1.451551 14 1 0 0.082568 -1.226662 2.224950 15 1 0 1.246209 -2.505013 0.431978 16 1 0 1.246487 2.505097 0.431203 17 1 0 0.082608 1.227421 2.224511 18 6 0 2.171398 0.771626 -0.546831 19 1 0 3.212063 1.128825 -0.382943 20 1 0 1.891771 1.143561 -1.552723 21 6 0 2.171187 -0.771946 -0.546703 22 1 0 3.211790 -1.129401 -0.382993 23 1 0 1.891237 -1.143977 -1.552471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067280 0.000000 3 C 1.345588 2.245859 0.000000 4 H 2.245859 2.901923 1.067281 0.000000 5 O 2.261295 3.322127 1.404458 2.064628 0.000000 6 O 1.404458 2.064630 2.261292 3.322124 2.334254 7 C 2.288554 3.258685 2.288552 3.258682 1.457600 8 H 2.978032 3.878755 2.978026 3.878742 2.081550 9 H 3.010255 3.915795 3.010257 3.915802 2.083239 10 C 3.364121 3.982606 3.057865 3.408764 3.008004 11 C 3.448668 3.981897 2.841310 2.759841 3.172875 12 C 2.841350 2.759805 3.448718 3.981926 4.085980 13 C 3.057813 3.408640 3.364151 3.982665 3.529954 14 H 4.028163 4.790041 3.595043 3.977933 3.099423 15 H 4.144426 4.777285 3.230290 2.878142 3.371344 16 H 3.230320 2.878066 4.144462 4.777281 4.802290 17 H 3.594916 3.977718 4.028155 4.790075 3.915963 18 C 3.096754 2.858219 3.415656 3.556462 4.401999 19 H 4.172396 3.813249 4.521835 4.592712 5.487208 20 H 2.807589 2.262307 3.310678 3.428738 4.519153 21 C 3.415540 3.556392 3.096565 2.858020 3.971552 22 H 4.521725 4.592655 4.172147 3.812902 4.983645 23 H 3.310277 3.428428 2.807099 2.261817 3.883218 6 7 8 9 10 6 O 0.000000 7 C 1.457601 0.000000 8 H 2.081550 1.097685 0.000000 9 H 2.083241 1.096983 1.866774 0.000000 10 C 3.529884 3.340289 4.414585 2.932315 0.000000 11 C 4.085886 3.968324 4.989839 3.868016 1.342393 12 C 3.173006 3.968467 4.989981 3.868184 2.439752 13 C 3.007982 3.340339 4.414630 2.932396 1.461838 14 H 3.915901 3.347411 4.327629 2.692547 1.087721 15 H 4.802173 4.425154 5.346083 4.353151 2.127418 16 H 3.371521 4.425352 5.346285 4.353396 3.442365 17 H 3.099309 3.347431 4.327640 2.692638 2.184173 18 C 3.971771 4.721609 5.719586 4.831533 2.918954 19 H 4.983904 5.771109 6.784330 5.790792 3.648416 20 H 3.883713 4.830435 5.709686 5.164213 3.747608 21 C 4.401905 4.721451 5.719417 4.831398 2.502780 22 H 5.487177 5.770985 6.784172 5.790734 3.164004 23 H 4.518766 4.829986 5.709209 5.163816 3.271046 11 12 13 14 15 11 C 0.000000 12 C 2.839150 0.000000 13 C 2.439755 1.342393 0.000000 14 H 2.128062 3.390599 2.184172 0.000000 15 H 1.088576 3.925489 3.442366 2.490580 0.000000 16 H 3.925486 1.088576 2.127420 4.300960 5.010110 17 H 3.390598 2.128063 1.087721 2.454083 4.300954 18 C 2.575910 1.500964 2.502773 4.004889 3.542655 19 H 3.302525 2.120318 3.163880 4.705652 4.211111 20 H 3.331213 2.145193 3.271128 4.812690 4.203317 21 C 1.500965 2.575915 2.918970 3.500166 2.194749 22 H 2.120331 3.302690 3.648622 4.074660 2.533771 23 H 2.145189 3.331072 3.747463 4.188918 2.491289 16 17 18 19 20 16 H 0.000000 17 H 2.490586 0.000000 18 C 2.194751 3.500161 0.000000 19 H 2.533860 4.074558 1.112400 0.000000 20 H 2.491211 4.188985 1.108307 1.764022 0.000000 21 C 3.542651 4.004904 1.543571 2.173285 2.181585 22 H 4.211283 4.705897 2.173284 2.258226 2.876990 23 H 4.203142 4.812511 2.181590 2.877152 2.287537 21 22 23 21 C 0.000000 22 H 1.112398 0.000000 23 H 1.108309 1.764016 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8240966 0.9628038 0.9057660 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.6882871447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000289 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.490325234749E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.65D-08 Max=8.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.76D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003950346 -0.000005130 -0.002838657 2 1 -0.000377530 -0.000000236 -0.000282646 3 6 -0.003950629 0.000004480 -0.002838799 4 1 -0.000377567 0.000000160 -0.000282651 5 8 -0.002684073 0.000020695 -0.001341665 6 8 -0.002682752 -0.000020686 -0.001340727 7 6 -0.000642850 0.000000260 0.000483670 8 1 -0.000092046 0.000000087 0.000252888 9 1 0.000156277 -0.000000022 -0.000019871 10 6 0.001246691 -0.000029544 0.000541747 11 6 0.003713972 -0.000142656 0.002398572 12 6 0.003713220 0.000142842 0.002398166 13 6 0.001246538 0.000029245 0.000541547 14 1 0.000072109 0.000001514 0.000022381 15 1 0.000534582 -0.000000265 0.000360714 16 1 0.000534458 0.000000319 0.000360695 17 1 0.000072103 -0.000001537 0.000022366 18 6 0.001689434 0.000007704 0.000813791 19 1 0.000146121 0.000006904 -0.000184280 20 1 -0.000102178 -0.000025187 0.000150907 21 6 0.001690246 -0.000007300 0.000814853 22 1 0.000146179 -0.000006801 -0.000184035 23 1 -0.000101959 0.000025155 0.000151034 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950629 RMS 0.001304401 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 = 0.003942017 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 5.15680 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.867336 0.672647 -1.211450 2 1 0 -0.358494 1.450732 -1.735558 3 6 0 -0.867355 -0.672888 -1.211312 4 1 0 -0.358543 -1.451095 -1.735270 5 8 0 -1.777394 -1.167118 -0.262688 6 8 0 -1.777380 1.167092 -0.262943 7 6 0 -2.402824 0.000057 0.346669 8 1 0 -3.467075 0.000035 0.077873 9 1 0 -2.167560 0.000171 1.418172 10 6 0 0.669689 -0.730725 1.453879 11 6 0 1.314952 -1.419942 0.499874 12 6 0 1.315124 1.420041 0.499453 13 6 0 0.669745 0.731188 1.453641 14 1 0 0.085916 -1.226621 2.226186 15 1 0 1.267575 -2.506184 0.446226 16 1 0 1.267848 2.506269 0.445450 17 1 0 0.085955 1.227380 2.225746 18 6 0 2.177357 0.771596 -0.543905 19 1 0 3.219141 1.129371 -0.389832 20 1 0 1.887885 1.142826 -1.547451 21 6 0 2.177150 -0.771914 -0.543774 22 1 0 3.218870 -1.129943 -0.389873 23 1 0 1.887360 -1.143243 -1.547194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067252 0.000000 3 C 1.345536 2.245782 0.000000 4 H 2.245783 2.901827 1.067252 0.000000 5 O 2.261214 3.322011 1.404393 2.064528 0.000000 6 O 1.404393 2.064530 2.261211 3.322009 2.334209 7 C 2.288631 3.258744 2.288629 3.258741 1.457661 8 H 2.978825 3.880249 2.978820 3.880236 2.081646 9 H 3.009604 3.914442 3.009606 3.914449 2.083287 10 C 3.381698 3.998552 3.077188 3.427370 3.020803 11 C 3.474182 4.004790 2.872056 2.792388 3.195000 12 C 2.872093 2.792349 3.474231 4.004819 4.103403 13 C 3.077134 3.427245 3.381727 3.998611 3.540881 14 H 4.041442 4.802201 3.609950 3.992627 3.109656 15 H 4.172614 4.802236 3.265935 2.918287 3.401102 16 H 3.265961 2.918208 4.172648 4.802231 4.823767 17 H 3.609821 3.992411 4.041433 4.802234 3.924028 18 C 3.118584 2.883020 3.435439 3.576381 4.413360 19 H 4.193203 3.835847 4.541192 4.611815 5.500490 20 H 2.815175 2.275172 3.316799 3.436589 4.518929 21 C 3.435323 3.576310 3.118400 2.882827 3.984170 22 H 4.541080 4.611755 4.192958 3.835508 4.998021 23 H 3.316404 3.436284 2.814694 2.274693 3.883419 6 7 8 9 10 6 O 0.000000 7 C 1.457661 0.000000 8 H 2.081645 1.097671 0.000000 9 H 2.083288 1.097027 1.866853 0.000000 10 C 3.540809 3.346683 4.420431 2.930097 0.000000 11 C 4.103309 3.982678 5.006216 3.871419 1.342203 12 C 3.195123 3.982817 5.006353 3.871584 2.439941 13 C 3.020777 3.346732 4.420475 2.930178 1.461913 14 H 3.923964 3.351291 4.329397 2.689993 1.087732 15 H 4.823653 4.445557 5.369704 4.361955 2.127225 16 H 3.401269 4.445750 5.369899 4.362195 3.442798 17 H 3.109538 3.351309 4.329406 2.690084 2.184193 18 C 3.984383 4.729319 5.730753 4.829405 2.919105 19 H 4.998275 5.781373 6.797031 5.793145 3.654988 20 H 3.883905 4.827400 5.711676 5.152399 3.741949 21 C 4.413266 4.729163 5.730586 4.829270 2.502949 22 H 5.500454 5.781249 6.796874 5.793084 3.171297 23 H 4.518547 4.826958 5.711208 5.152006 3.264863 11 12 13 14 15 11 C 0.000000 12 C 2.839983 0.000000 13 C 2.439943 1.342203 0.000000 14 H 2.127923 3.390779 2.184193 0.000000 15 H 1.088598 3.926873 3.442798 2.490353 0.000000 16 H 3.926871 1.088597 2.127226 4.301448 5.012453 17 H 3.390778 2.127924 1.087732 2.454001 4.301443 18 C 2.576054 1.500841 2.502942 4.005047 3.542866 19 H 3.304014 2.121461 3.171178 4.712892 4.210091 20 H 3.329800 2.143530 3.264945 4.806424 4.204142 21 C 1.500841 2.576059 2.919118 3.500385 2.194337 22 H 2.121474 3.304174 3.655187 4.082709 2.529951 23 H 2.143525 3.329661 3.741803 4.182170 2.493083 16 17 18 19 20 16 H 0.000000 17 H 2.490358 0.000000 18 C 2.194339 3.500381 0.000000 19 H 2.530038 4.082610 1.112230 0.000000 20 H 2.493006 4.182238 1.108473 1.764230 0.000000 21 C 3.542864 4.005060 1.543510 2.173553 2.181117 22 H 4.210261 4.713129 2.173551 2.259315 2.876976 23 H 4.203970 4.806244 2.181122 2.877135 2.286069 21 22 23 21 C 0.000000 22 H 1.112228 0.000000 23 H 1.108474 1.764225 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8193993 0.9550351 0.8999154 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.1744845431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000312 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.498355079937E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-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 -0.003534570 -0.000003547 -0.002477488 2 1 -0.000343139 -0.000000700 -0.000252553 3 6 -0.003534837 0.000002985 -0.002477621 4 1 -0.000343176 0.000000633 -0.000252561 5 8 -0.002578875 0.000016912 -0.001316137 6 8 -0.002577680 -0.000016924 -0.001315315 7 6 -0.000588063 0.000000227 0.000440610 8 1 -0.000080507 0.000000079 0.000243610 9 1 0.000153296 -0.000000020 -0.000027008 10 6 0.001275383 -0.000022009 0.000562653 11 6 0.003242282 -0.000097594 0.002056325 12 6 0.003241577 0.000097760 0.002055945 13 6 0.001275230 0.000021764 0.000562493 14 1 0.000083460 0.000001286 0.000030539 15 1 0.000452334 0.000004690 0.000302552 16 1 0.000452218 -0.000004643 0.000302531 17 1 0.000083456 -0.000001307 0.000030530 18 6 0.001591885 0.000006892 0.000770658 19 1 0.000134001 0.000005897 -0.000140990 20 1 -0.000065573 -0.000020872 0.000135178 21 6 0.001592624 -0.000006545 0.000771555 22 1 0.000134060 -0.000005805 -0.000140786 23 1 -0.000065385 0.000020842 0.000135280 ------------------------------------------------------------------- Cartesian Forces: Max 0.003534837 RMS 0.001175762 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 = 0.003870589 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.41465 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880961 0.672626 -1.220947 2 1 0 -0.374149 1.450676 -1.747019 3 6 0 -0.880980 -0.672869 -1.220809 4 1 0 -0.374200 -1.451042 -1.746732 5 8 0 -1.785109 -1.167103 -0.266653 6 8 0 -1.785092 1.167077 -0.266905 7 6 0 -2.405125 0.000058 0.348378 8 1 0 -3.471739 0.000039 0.089223 9 1 0 -2.160055 0.000171 1.417738 10 6 0 0.674879 -0.730752 1.456274 11 6 0 1.327327 -1.420253 0.507603 12 6 0 1.327496 1.420353 0.507180 13 6 0 0.674934 0.731214 1.456035 14 1 0 0.090146 -1.226579 2.227910 15 1 0 1.287701 -2.507083 0.459513 16 1 0 1.287968 2.507170 0.458736 17 1 0 0.090185 1.227337 2.227469 18 6 0 2.183622 0.771569 -0.540820 19 1 0 3.226326 1.129885 -0.395618 20 1 0 1.885209 1.142153 -1.542149 21 6 0 2.183417 -0.771886 -0.540685 22 1 0 3.226057 -1.130453 -0.395649 23 1 0 1.884692 -1.142571 -1.541886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067227 0.000000 3 C 1.345495 2.245711 0.000000 4 H 2.245712 2.901718 1.067227 0.000000 5 O 2.261142 3.321906 1.404326 2.064442 0.000000 6 O 1.404326 2.064444 2.261140 3.321905 2.334180 7 C 2.288712 3.258810 2.288710 3.258808 1.457719 8 H 2.980109 3.882164 2.980104 3.882153 2.081727 9 H 3.008478 3.912687 3.008479 3.912693 2.083336 10 C 3.399650 4.014994 3.096905 3.446540 3.034868 11 C 3.499223 4.027477 2.902173 2.824565 3.217268 12 C 2.902206 2.824523 3.499270 4.027505 4.120929 13 C 3.096850 3.446413 3.399679 4.015052 3.552897 14 H 4.055199 4.814907 3.625375 4.007965 3.121372 15 H 4.199713 4.826426 3.300152 2.957137 3.430018 16 H 3.300173 2.957054 4.199745 4.826421 4.844613 17 H 3.625245 4.007748 4.055190 4.814940 3.933283 18 C 3.140706 2.908315 3.455513 3.596759 4.425432 19 H 4.214269 3.859095 4.560793 4.631467 5.514279 20 H 2.824061 2.289510 3.324059 3.445496 4.520043 21 C 3.455399 3.596689 3.140526 2.908128 3.997561 22 H 4.560680 4.631405 4.214027 3.858763 5.012960 23 H 3.323669 3.445195 2.823589 2.289041 3.885133 6 7 8 9 10 6 O 0.000000 7 C 1.457720 0.000000 8 H 2.081726 1.097646 0.000000 9 H 2.083337 1.097083 1.866940 0.000000 10 C 3.552824 3.353795 4.426886 2.927898 0.000000 11 C 4.120836 3.996727 5.022280 3.873988 1.342042 12 C 3.217384 3.996863 5.022413 3.874151 2.440069 13 C 3.034837 3.353842 4.426928 2.927978 1.461965 14 H 3.933219 3.356136 4.331927 2.687880 1.087741 15 H 4.844501 4.464870 5.392127 4.369386 2.127072 16 H 3.430176 4.465056 5.392315 4.369622 3.443124 17 H 3.121249 3.356154 4.331934 2.687970 2.184198 18 C 3.997768 4.737351 5.742414 4.826856 2.919187 19 H 5.013209 5.791656 6.809971 5.794620 3.660786 20 H 3.885612 4.825498 5.715128 5.140935 3.736738 21 C 4.425336 4.737198 5.742250 4.826722 2.503043 22 H 5.514239 5.791531 6.809815 5.794557 3.177718 23 H 4.519664 4.825061 5.714667 5.140546 3.259172 11 12 13 14 15 11 C 0.000000 12 C 2.840606 0.000000 13 C 2.440071 1.342042 0.000000 14 H 2.127812 3.390899 2.184198 0.000000 15 H 1.088615 3.927927 3.443124 2.490192 0.000000 16 H 3.927924 1.088614 2.127073 4.301818 5.014253 17 H 3.390898 2.127813 1.087741 2.453916 4.301814 18 C 2.576143 1.500725 2.503038 4.005134 3.543007 19 H 3.305331 2.122492 3.177603 4.719264 4.209163 20 H 3.328459 2.142006 3.259255 4.800675 4.204829 21 C 1.500726 2.576147 2.919199 3.500522 2.193995 22 H 2.122504 3.305487 3.660979 4.089773 2.526586 23 H 2.142000 3.328320 3.736591 4.175980 2.494772 16 17 18 19 20 16 H 0.000000 17 H 2.490196 0.000000 18 C 2.193996 3.500518 0.000000 19 H 2.526671 4.089678 1.112073 0.000000 20 H 2.494696 4.176049 1.108622 1.764449 0.000000 21 C 3.543004 4.005146 1.543454 2.173807 2.180688 22 H 4.209330 4.719493 2.173805 2.260338 2.876990 23 H 4.204661 4.800495 2.180693 2.877147 2.284724 21 22 23 21 C 0.000000 22 H 1.112072 0.000000 23 H 1.108624 1.764445 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8148572 0.9471612 0.8939329 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6554624172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000335 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505545759456E-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=4.13D-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 -0.003162912 -0.000002542 -0.002165169 2 1 -0.000310414 -0.000001034 -0.000224452 3 6 -0.003163166 0.000002053 -0.002165296 4 1 -0.000310454 0.000000975 -0.000224464 5 8 -0.002459511 0.000014588 -0.001272141 6 8 -0.002458434 -0.000014619 -0.001271425 7 6 -0.000541562 0.000000202 0.000394457 8 1 -0.000069153 0.000000071 0.000231448 9 1 0.000146994 -0.000000019 -0.000033830 10 6 0.001286112 -0.000015807 0.000579044 11 6 0.002823324 -0.000065781 0.001755461 12 6 0.002822664 0.000065927 0.001755111 13 6 0.001285954 0.000015607 0.000578911 14 1 0.000091708 0.000001160 0.000037264 15 1 0.000379969 0.000006796 0.000251192 16 1 0.000379864 -0.000006755 0.000251169 17 1 0.000091703 -0.000001177 0.000037258 18 6 0.001494671 0.000005851 0.000726656 19 1 0.000123668 0.000005017 -0.000104202 20 1 -0.000035120 -0.000017053 0.000119775 21 6 0.001495331 -0.000005549 0.000727405 22 1 0.000123726 -0.000004936 -0.000104033 23 1 -0.000034961 0.000017024 0.000119860 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163166 RMS 0.001060980 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 = 0.003794747 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.67249 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894560 0.672609 -1.230211 2 1 0 -0.389905 1.450615 -1.758376 3 6 0 -0.894580 -0.672854 -1.230074 4 1 0 -0.389959 -1.450984 -1.758090 5 8 0 -1.793279 -1.167095 -0.270904 6 8 0 -1.793259 1.167069 -0.271154 7 6 0 -2.407495 0.000058 0.350065 8 1 0 -3.476505 0.000042 0.101130 9 1 0 -2.152070 0.000170 1.417068 10 6 0 0.680686 -0.730769 1.458988 11 6 0 1.339329 -1.420481 0.514954 12 6 0 1.339495 1.420581 0.514530 13 6 0 0.680741 0.731230 1.458749 14 1 0 0.095246 -1.226533 2.230137 15 1 0 1.306511 -2.507758 0.471774 16 1 0 1.306773 2.507847 0.470995 17 1 0 0.095285 1.227290 2.229696 18 6 0 2.190174 0.771544 -0.537588 19 1 0 3.233625 1.130361 -0.400286 20 1 0 1.883752 1.141541 -1.536861 21 6 0 2.189972 -0.771860 -0.537450 22 1 0 3.233358 -1.130924 -0.400310 23 1 0 1.883242 -1.141961 -1.536593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067206 0.000000 3 C 1.345463 2.245645 0.000000 4 H 2.245645 2.901599 1.067207 0.000000 5 O 2.261078 3.321813 1.404258 2.064370 0.000000 6 O 1.404258 2.064372 2.261076 3.321811 2.334163 7 C 2.288792 3.258882 2.288790 3.258880 1.457776 8 H 2.981821 3.884460 2.981816 3.884449 2.081794 9 H 3.006924 3.910558 3.006926 3.910564 2.083383 10 C 3.417990 4.031877 3.117029 3.466205 3.050149 11 C 3.523760 4.049873 2.931624 2.856238 3.239601 12 C 2.931652 2.856192 3.523806 4.049901 4.138508 13 C 3.116972 3.466077 3.418019 4.031936 3.565966 14 H 4.069455 4.828119 3.641342 4.023898 3.134528 15 H 4.225659 4.849754 3.332861 2.994508 3.457983 16 H 3.332876 2.994420 4.225689 4.849748 4.864764 17 H 3.641211 4.023680 4.069445 4.828152 3.943698 18 C 3.163083 2.933985 3.475850 3.617505 4.438168 19 H 4.235590 3.882904 4.580634 4.651594 5.528545 20 H 2.834245 2.305235 3.332458 3.455414 4.522500 21 C 3.475736 3.617433 3.162909 2.933805 4.011676 22 H 4.580520 4.651529 4.235352 3.882580 5.028432 23 H 3.332074 3.455117 2.833781 2.304778 3.888369 6 7 8 9 10 6 O 0.000000 7 C 1.457776 0.000000 8 H 2.081793 1.097611 0.000000 9 H 2.083384 1.097150 1.867035 0.000000 10 C 3.565891 3.361649 4.433971 2.925840 0.000000 11 C 4.138415 4.010463 5.037995 3.875813 1.341906 12 C 3.239709 4.010595 5.038124 3.875974 2.440151 13 C 3.050113 3.361695 4.434012 2.925920 1.462000 14 H 3.943632 3.361980 4.335269 2.686319 1.087747 15 H 4.864654 4.483057 5.413287 4.375507 2.126955 16 H 3.458130 4.483237 5.413467 4.375739 3.443363 17 H 3.134401 3.361996 4.335275 2.686409 2.184189 18 C 4.011877 4.745701 5.754513 4.823980 2.919214 19 H 5.028676 5.801969 6.823114 5.795327 3.665815 20 H 3.888839 4.824756 5.719999 5.129940 3.732027 21 C 4.438072 4.745550 5.754353 4.823847 2.503077 22 H 5.528501 5.801845 6.822960 5.795262 3.183275 23 H 4.522125 4.824326 5.719545 5.129554 3.254032 11 12 13 14 15 11 C 0.000000 12 C 2.841062 0.000000 13 C 2.440153 1.341906 0.000000 14 H 2.127724 3.390970 2.184189 0.000000 15 H 1.088629 3.928711 3.443364 2.490088 0.000000 16 H 3.928709 1.088629 2.126956 4.302090 5.015605 17 H 3.390970 2.127725 1.087747 2.453824 4.302086 18 C 2.576190 1.500618 2.503072 4.005163 3.543091 19 H 3.306480 2.123404 3.183164 4.724775 4.208345 20 H 3.327206 2.140627 3.254116 4.795498 4.205379 21 C 1.500619 2.576194 2.919224 3.500592 2.193713 22 H 2.123416 3.306633 3.666001 4.095868 2.523676 23 H 2.140622 3.327069 3.731879 4.170412 2.496309 16 17 18 19 20 16 H 0.000000 17 H 2.490092 0.000000 18 C 2.193714 3.500588 0.000000 19 H 2.523759 4.095775 1.111932 0.000000 20 H 2.496234 4.170482 1.108756 1.764678 0.000000 21 C 3.543089 4.005173 1.543405 2.174045 2.180298 22 H 4.208509 4.724997 2.174043 2.261284 2.877027 23 H 4.205214 4.795318 2.180303 2.877181 2.283502 21 22 23 21 C 0.000000 22 H 1.111930 0.000000 23 H 1.108757 1.764673 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8104584 0.9392041 0.8878345 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1319702618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000357 0.000000 0.000228 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511993354501E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-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 -0.002831228 -0.000001914 -0.001895392 2 1 -0.000279778 -0.000001261 -0.000198707 3 6 -0.002831479 0.000001486 -0.001895518 4 1 -0.000279818 0.000001208 -0.000198722 5 8 -0.002328032 0.000013446 -0.001213002 6 8 -0.002327066 -0.000013488 -0.001212381 7 6 -0.000502902 0.000000177 0.000345867 8 1 -0.000058366 0.000000064 0.000216749 9 1 0.000137823 -0.000000019 -0.000040012 10 6 0.001279201 -0.000010769 0.000589066 11 6 0.002455013 -0.000043758 0.001494304 12 6 0.002454401 0.000043886 0.001493980 13 6 0.001279037 0.000010610 0.000588949 14 1 0.000097072 0.000001074 0.000042468 15 1 0.000317422 0.000007013 0.000206760 16 1 0.000317326 -0.000006977 0.000206735 17 1 0.000097065 -0.000001088 0.000042463 18 6 0.001397795 0.000004697 0.000681417 19 1 0.000114597 0.000004260 -0.000073776 20 1 -0.000010619 -0.000013716 0.000105142 21 6 0.001398376 -0.000004433 0.000682038 22 1 0.000114650 -0.000004188 -0.000073639 23 1 -0.000010488 0.000013690 0.000105210 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831479 RMS 0.000958326 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 = 0.003774371 at pt 71 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 5.93034 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908119 0.672595 -1.239251 2 1 0 -0.405693 1.450550 -1.769579 3 6 0 -0.908140 -0.672843 -1.239114 4 1 0 -0.405749 -1.450922 -1.769294 5 8 0 -1.801852 -1.167090 -0.275396 6 8 0 -1.801828 1.167064 -0.275643 7 6 0 -2.409957 0.000059 0.351692 8 1 0 -3.481350 0.000046 0.113424 9 1 0 -2.143762 0.000169 1.416136 10 6 0 0.687088 -0.730780 1.462023 11 6 0 1.350944 -1.420644 0.521924 12 6 0 1.351107 1.420745 0.521498 13 6 0 0.687142 0.731240 1.461783 14 1 0 0.101185 -1.226482 2.232867 15 1 0 1.323987 -2.508255 0.482989 16 1 0 1.324244 2.508346 0.482208 17 1 0 0.101223 1.227239 2.232425 18 6 0 2.196987 0.771523 -0.534226 19 1 0 3.241038 1.130794 -0.403866 20 1 0 1.883481 1.140990 -1.531629 21 6 0 2.196787 -0.771838 -0.534086 22 1 0 3.240773 -1.131352 -0.403883 23 1 0 1.882979 -1.141411 -1.531356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067190 0.000000 3 C 1.345438 2.245583 0.000000 4 H 2.245583 2.901472 1.067190 0.000000 5 O 2.261021 3.321729 1.404192 2.064315 0.000000 6 O 1.404192 2.064316 2.261019 3.321728 2.334153 7 C 2.288869 3.258955 2.288868 3.258953 1.457830 8 H 2.983885 3.887072 2.983881 3.887062 2.081850 9 H 3.005005 3.908104 3.005006 3.908109 2.083429 10 C 3.436717 4.049151 3.137555 3.486303 3.066564 11 C 3.547781 4.071918 2.960393 2.887311 3.261922 12 C 2.960417 2.887260 3.547826 4.071946 4.156090 13 C 3.137496 3.486172 3.436746 4.049210 3.580020 14 H 4.084212 4.841797 3.657855 4.040377 3.149041 15 H 4.250437 4.872166 3.364041 3.030300 3.484931 16 H 3.364051 3.030207 4.250464 4.872159 4.884185 17 H 3.657722 4.040157 4.084202 4.841830 3.955208 18 C 3.185675 2.959918 3.496409 3.638528 4.451508 19 H 4.257149 3.907181 4.600698 4.672120 5.543240 20 H 2.845682 2.322233 3.341961 3.466276 4.526260 21 C 3.496296 3.638455 3.185505 2.959745 4.026446 22 H 4.600583 4.672051 4.256915 3.906865 5.044388 23 H 3.341582 3.465982 2.845225 2.321785 3.893080 6 7 8 9 10 6 O 0.000000 7 C 1.457830 0.000000 8 H 2.081849 1.097567 0.000000 9 H 2.083430 1.097225 1.867137 0.000000 10 C 3.579944 3.370260 4.441700 2.924056 0.000000 11 C 4.155998 4.023898 5.053345 3.877022 1.341791 12 C 3.262023 4.024026 5.053469 3.877180 2.440198 13 C 3.066523 3.370304 4.441738 2.924136 1.462020 14 H 3.955141 3.368836 4.339465 2.685425 1.087752 15 H 4.884078 4.500136 5.433177 4.380439 2.126868 16 H 3.485069 4.500310 5.433350 4.380667 3.443536 17 H 3.148910 3.368850 4.339469 2.685514 2.184169 18 C 4.026641 4.754360 5.766986 4.820892 2.919198 19 H 5.044626 5.812329 6.836423 5.795412 3.670103 20 H 3.893543 4.825166 5.726199 5.119520 3.727845 21 C 4.451411 4.754211 5.766829 4.820761 2.503064 22 H 5.543193 5.812205 6.836271 5.795345 3.188004 23 H 4.525889 4.824741 5.725752 5.119136 3.249475 11 12 13 14 15 11 C 0.000000 12 C 2.841389 0.000000 13 C 2.440200 1.341791 0.000000 14 H 2.127657 3.391003 2.184169 0.000000 15 H 1.088642 3.929283 3.443536 2.490032 0.000000 16 H 3.929281 1.088641 2.126869 4.302281 5.016601 17 H 3.391003 2.127657 1.087752 2.453721 4.302278 18 C 2.576206 1.500518 2.503060 4.005148 3.543134 19 H 3.307472 2.124196 3.187895 4.729459 4.207644 20 H 3.326055 2.139396 3.249560 4.790922 4.205795 21 C 1.500519 2.576209 2.919207 3.500611 2.193483 22 H 2.124208 3.307623 3.670285 4.101038 2.521204 23 H 2.139390 3.325920 3.727698 4.165501 2.497663 16 17 18 19 20 16 H 0.000000 17 H 2.490035 0.000000 18 C 2.193484 3.500609 0.000000 19 H 2.521285 4.100948 1.111806 0.000000 20 H 2.497588 4.165571 1.108875 1.764912 0.000000 21 C 3.543133 4.005157 1.543361 2.174264 2.179946 22 H 4.207807 4.729677 2.174262 2.262146 2.877081 23 H 4.205633 4.790741 2.179951 2.877233 2.282402 21 22 23 21 C 0.000000 22 H 1.111804 0.000000 23 H 1.108876 1.764908 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8061930 0.9311882 0.8816385 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6049323196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000377 0.000000 0.000244 Rot= 1.000000 0.000000 -0.000090 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517782733651E-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 -0.002535421 -0.000001520 -0.001662339 2 1 -0.000251478 -0.000001401 -0.000175471 3 6 -0.002535660 0.000001143 -0.001662458 4 1 -0.000251519 0.000001355 -0.000175489 5 8 -0.002186907 0.000013140 -0.001142180 6 8 -0.002186039 -0.000013190 -0.001141644 7 6 -0.000471359 0.000000154 0.000295844 8 1 -0.000048511 0.000000058 0.000199985 9 1 0.000126352 -0.000000019 -0.000045228 10 6 0.001255806 -0.000006799 0.000591393 11 6 0.002134435 -0.000028830 0.001270532 12 6 0.002133868 0.000028942 0.001270233 13 6 0.001255634 0.000006676 0.000591283 14 1 0.000099817 0.000001006 0.000046115 15 1 0.000264310 0.000006165 0.000169109 16 1 0.000264220 -0.000006136 0.000169082 17 1 0.000099806 -0.000001018 0.000046109 18 6 0.001301361 0.000003555 0.000634970 19 1 0.000106337 0.000003595 -0.000049381 20 1 0.000008302 -0.000010882 0.000091640 21 6 0.001301855 -0.000003323 0.000635473 22 1 0.000106385 -0.000003532 -0.000049272 23 1 0.000008409 0.000010861 0.000091695 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535660 RMS 0.000866157 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 = 0.003860079 at pt 36 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.18819 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921627 0.672585 -1.248078 2 1 0 -0.421461 1.450482 -1.780595 3 6 0 -0.921650 -0.672834 -1.247943 4 1 0 -0.421520 -1.450857 -1.780311 5 8 0 -1.810770 -1.167086 -0.280081 6 8 0 -1.810743 1.167060 -0.280326 7 6 0 -2.412535 0.000060 0.353216 8 1 0 -3.486255 0.000050 0.125914 9 1 0 -2.135309 0.000168 1.414925 10 6 0 0.694046 -0.730785 1.465371 11 6 0 1.362176 -1.420758 0.528523 12 6 0 1.362336 1.420860 0.528096 13 6 0 0.694099 0.731245 1.465131 14 1 0 0.107908 -1.226425 2.236081 15 1 0 1.340172 -2.508615 0.493185 16 1 0 1.340423 2.508707 0.492402 17 1 0 0.107945 1.227181 2.235639 18 6 0 2.204029 0.771504 -0.530758 19 1 0 3.248559 1.131183 -0.406429 20 1 0 1.884321 1.140498 -1.526482 21 6 0 2.203833 -0.771818 -0.530615 22 1 0 3.248296 -1.131738 -0.406439 23 1 0 1.883825 -1.140920 -1.526205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067176 0.000000 3 C 1.345419 2.245525 0.000000 4 H 2.245525 2.901339 1.067176 0.000000 5 O 2.260970 3.321655 1.404128 2.064275 0.000000 6 O 1.404128 2.064277 2.260968 3.321653 2.334146 7 C 2.288939 3.259026 2.288937 3.259024 1.457881 8 H 2.986214 3.889922 2.986210 3.889913 2.081895 9 H 3.002792 3.905386 3.002793 3.905391 2.083471 10 C 3.455815 4.066765 3.158465 3.506771 3.084001 11 C 3.571296 4.093581 2.988492 2.917737 3.284171 12 C 2.988511 2.917681 3.571339 4.093610 4.173634 13 C 3.158404 3.506638 3.455843 4.066825 3.594968 14 H 4.099457 4.855899 3.674898 4.057347 3.164793 15 H 4.274081 4.893657 3.393738 3.064506 3.510851 16 H 3.393742 3.064407 4.274105 4.893650 4.902877 17 H 3.674763 4.057126 4.099447 4.855932 3.967724 18 C 3.208436 2.986018 3.517150 3.659751 4.465377 19 H 4.278918 3.931835 4.620960 4.692969 5.558311 20 H 2.858285 2.340361 3.352496 3.477995 4.531243 21 C 3.517038 3.659677 3.208271 2.985852 4.041787 22 H 4.620844 4.692897 4.278688 3.931527 5.060767 23 H 3.352121 3.477704 2.857836 2.339924 3.899172 6 7 8 9 10 6 O 0.000000 7 C 1.457881 0.000000 8 H 2.081894 1.097515 0.000000 9 H 2.083472 1.097306 1.867245 0.000000 10 C 3.594891 3.379625 4.450076 2.922685 0.000000 11 C 4.173542 4.037066 5.068340 3.877776 1.341695 12 C 3.284264 4.037190 5.068460 3.877932 2.440220 13 C 3.083956 3.379668 4.450113 2.922763 1.462031 14 H 3.967656 3.376696 4.344542 2.685303 1.087755 15 H 4.902771 4.516177 5.451851 4.384355 2.126806 16 H 3.510978 4.516345 5.452017 4.384578 3.443658 17 H 3.164658 3.376709 4.344544 2.685391 2.184138 18 C 4.041977 4.763318 5.779766 4.817728 2.919153 19 H 5.061000 5.822756 6.849859 5.795046 3.673704 20 H 3.899629 4.826679 5.733595 5.109761 3.724197 21 C 4.465278 4.763172 5.779611 4.817597 2.503018 22 H 5.558259 5.822632 6.849709 5.794979 3.191963 23 H 4.530874 4.826258 5.733155 5.109380 3.245506 11 12 13 14 15 11 C 0.000000 12 C 2.841618 0.000000 13 C 2.440221 1.341695 0.000000 14 H 2.127606 3.391006 2.184138 0.000000 15 H 1.088653 3.929693 3.443659 2.490014 0.000000 16 H 3.929691 1.088653 2.126806 4.302409 5.017322 17 H 3.391006 2.127607 1.087755 2.453607 4.302407 18 C 2.576200 1.500427 2.503015 4.005102 3.543147 19 H 3.308320 2.124873 3.191857 4.733378 4.207063 20 H 3.325013 2.138308 3.245591 4.786946 4.206089 21 C 1.500427 2.576203 2.919160 3.500597 2.193295 22 H 2.124885 3.308467 3.673881 4.105352 2.519137 23 H 2.138301 3.324878 3.724049 4.161248 2.498816 16 17 18 19 20 16 H 0.000000 17 H 2.490017 0.000000 18 C 2.193295 3.500594 0.000000 19 H 2.519217 4.105264 1.111696 0.000000 20 H 2.498742 4.161319 1.108980 1.765149 0.000000 21 C 3.543146 4.005110 1.543322 2.174463 2.179631 22 H 4.207224 4.733590 2.174460 2.262921 2.877148 23 H 4.205929 4.786765 2.179636 2.877299 2.281418 21 22 23 21 C 0.000000 22 H 1.111695 0.000000 23 H 1.108982 1.765146 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8020526 0.9231371 0.8753641 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0753395961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000395 0.000000 0.000255 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.522987448925E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.63D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.31D-08 Max=7.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.60D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002271492 -0.000001260 -0.001460746 2 1 -0.000225621 -0.000001474 -0.000154733 3 6 -0.002271723 0.000000925 -0.001460860 4 1 -0.000225661 0.000001432 -0.000154751 5 8 -0.002038917 0.000013300 -0.001063117 6 8 -0.002038138 -0.000013350 -0.001062653 7 6 -0.000445914 0.000000132 0.000245643 8 1 -0.000039878 0.000000051 0.000181730 9 1 0.000113222 -0.000000018 -0.000049213 10 6 0.001217741 -0.000003822 0.000585402 11 6 0.001857877 -0.000018913 0.001081136 12 6 0.001857350 0.000019011 0.001080858 13 6 0.001217562 0.000003729 0.000585296 14 1 0.000100245 0.000000944 0.000048244 15 1 0.000219956 0.000004882 0.000137848 16 1 0.000219874 -0.000004857 0.000137819 17 1 0.000100230 -0.000000954 0.000048237 18 6 0.001205659 0.000002547 0.000587663 19 1 0.000098549 0.000003028 -0.000030503 20 1 0.000022167 -0.000008529 0.000079506 21 6 0.001206075 -0.000002342 0.000588064 22 1 0.000098590 -0.000002973 -0.000030421 23 1 0.000022249 0.000008511 0.000079551 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271723 RMS 0.000782989 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 = 0.004062938 at pt 36 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.44605 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935079 0.672577 -1.256708 2 1 0 -0.437173 1.450412 -1.791409 3 6 0 -0.935104 -0.672828 -1.256573 4 1 0 -0.437236 -1.450789 -1.791126 5 8 0 -1.819971 -1.167082 -0.284908 6 8 0 -1.819941 1.167055 -0.285152 7 6 0 -2.415257 0.000061 0.354598 8 1 0 -3.491210 0.000053 0.138406 9 1 0 -2.126896 0.000167 1.413425 10 6 0 0.701510 -0.730787 1.469013 11 6 0 1.373048 -1.420836 0.534777 12 6 0 1.373205 1.420938 0.534349 13 6 0 0.701562 0.731246 1.468773 14 1 0 0.115346 -1.226364 2.239748 15 1 0 1.355159 -2.508873 0.502433 16 1 0 1.355404 2.508966 0.501647 17 1 0 0.115383 1.227119 2.239305 18 6 0 2.211266 0.771488 -0.527205 19 1 0 3.256177 1.131530 -0.408079 20 1 0 1.886161 1.140062 -1.521440 21 6 0 2.211072 -0.771800 -0.527060 22 1 0 3.255916 -1.132081 -0.408085 23 1 0 1.885670 -1.140484 -1.521159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067166 0.000000 3 C 1.345405 2.245470 0.000000 4 H 2.245470 2.901202 1.067166 0.000000 5 O 2.260923 3.321589 1.404069 2.064253 0.000000 6 O 1.404069 2.064255 2.260922 3.321587 2.334137 7 C 2.288998 3.259092 2.288997 3.259090 1.457929 8 H 2.988718 3.892925 2.988714 3.892916 2.081931 9 H 3.000362 3.902478 3.000364 3.902483 2.083509 10 C 3.475257 4.084677 3.179731 3.527556 3.102332 11 C 3.594336 4.114865 3.015961 2.947516 3.306305 12 C 3.015975 2.947454 3.594378 4.114894 4.191111 13 C 3.179667 3.527421 3.475285 4.084737 3.610703 14 H 4.115164 4.870383 3.692439 4.074758 3.181644 15 H 4.296672 4.914275 3.422055 3.097197 3.535783 16 H 3.422053 3.097091 4.296693 4.914267 4.920874 17 H 3.692302 4.074534 4.115153 4.870416 3.981136 18 C 3.231323 3.012206 3.538032 3.681111 4.479692 19 H 4.300865 3.956782 4.641388 4.714073 5.573694 20 H 2.871937 2.359467 3.363965 3.490474 4.537327 21 C 3.537921 3.681034 3.231162 3.012046 4.057610 22 H 4.641271 4.713997 4.300638 3.956481 5.077502 23 H 3.363592 3.490184 2.871493 2.359039 3.906508 6 7 8 9 10 6 O 0.000000 7 C 1.457929 0.000000 8 H 2.081931 1.097458 0.000000 9 H 2.083510 1.097391 1.867358 0.000000 10 C 3.610625 3.389734 4.459097 2.921860 0.000000 11 C 4.191019 4.050021 5.083015 3.878258 1.341614 12 C 3.306390 4.050142 5.083131 3.878412 2.440224 13 C 3.102282 3.389775 4.459132 2.921937 1.462033 14 H 3.981069 3.385537 4.350515 2.686045 1.087757 15 H 4.920771 4.531295 5.469416 4.387470 2.126763 16 H 3.535900 4.531457 5.469574 4.387690 3.443744 17 H 3.181503 3.385547 4.350514 2.686131 2.184099 18 C 4.057794 4.772567 5.792787 4.814627 2.919089 19 H 5.077730 5.833272 6.863389 5.794423 3.676686 20 H 3.906958 4.829215 5.742022 5.100727 3.721060 21 C 4.479592 4.772422 5.792635 4.814498 2.502952 22 H 5.573640 5.833149 6.863241 5.794355 3.195234 23 H 4.536960 4.828797 5.741587 5.100349 3.242101 11 12 13 14 15 11 C 0.000000 12 C 2.841774 0.000000 13 C 2.440225 1.341614 0.000000 14 H 2.127571 3.390989 2.184099 0.000000 15 H 1.088664 3.929982 3.443744 2.490025 0.000000 16 H 3.929981 1.088664 2.126764 4.302490 5.017838 17 H 3.390988 2.127571 1.087757 2.453483 4.302488 18 C 2.576179 1.500343 2.502949 4.005037 3.543140 19 H 3.309037 2.125443 3.195130 4.736609 4.206594 20 H 3.324081 2.137354 3.242187 4.783543 4.206275 21 C 1.500343 2.576182 2.919095 3.500560 2.193140 22 H 2.125455 3.309182 3.676861 4.108903 2.517434 23 H 2.137347 3.323946 3.720911 4.157624 2.499771 16 17 18 19 20 16 H 0.000000 17 H 2.490027 0.000000 18 C 2.193141 3.500558 0.000000 19 H 2.517513 4.108816 1.111602 0.000000 20 H 2.499697 4.157696 1.109074 1.765386 0.000000 21 C 3.543139 4.005043 1.543288 2.174642 2.179352 22 H 4.206754 4.736818 2.174639 2.263611 2.877225 23 H 4.206116 4.783362 2.179356 2.877374 2.280546 21 22 23 21 C 0.000000 22 H 1.111601 0.000000 23 H 1.109075 1.765383 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7980300 0.9150728 0.8690292 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5441409918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000409 0.000000 0.000263 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527670356745E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.58D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.12D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.57D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002035712 -0.000001069 -0.001285938 2 1 -0.000202186 -0.000001492 -0.000136362 3 6 -0.002035930 0.000000770 -0.001286046 4 1 -0.000202226 0.000001455 -0.000136380 5 8 -0.001886947 0.000013610 -0.000979078 6 8 -0.001886245 -0.000013662 -0.000978677 7 6 -0.000425360 0.000000112 0.000196630 8 1 -0.000032640 0.000000046 0.000162604 9 1 0.000099101 -0.000000017 -0.000051800 10 6 0.001167283 -0.000001716 0.000571245 11 6 0.001620940 -0.000012446 0.000922513 12 6 0.001620447 0.000012534 0.000922251 13 6 0.001167099 0.000001646 0.000571142 14 1 0.000098694 0.000000885 0.000048972 15 1 0.000183472 0.000003581 0.000112385 16 1 0.000183396 -0.000003561 0.000112356 17 1 0.000098676 -0.000000893 0.000048963 18 6 0.001111215 0.000001737 0.000540050 19 1 0.000091026 0.000002530 -0.000016486 20 1 0.000031614 -0.000006622 0.000068846 21 6 0.001111549 -0.000001555 0.000540359 22 1 0.000091059 -0.000002484 -0.000016429 23 1 0.000031673 0.000006610 0.000068883 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035930 RMS 0.000707542 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 = 0.004351703 at pt 36 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 6.70392 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948475 0.672571 -1.265157 2 1 0 -0.452813 1.450341 -1.802019 3 6 0 -0.948501 -0.672824 -1.265022 4 1 0 -0.452879 -1.450721 -1.801738 5 8 0 -1.829395 -1.167076 -0.289831 6 8 0 -1.829360 1.167049 -0.290073 7 6 0 -2.418153 0.000062 0.355800 8 1 0 -3.496214 0.000057 0.150709 9 1 0 -2.118706 0.000166 1.411635 10 6 0 0.709426 -0.730786 1.472923 11 6 0 1.383600 -1.420888 0.540725 12 6 0 1.383753 1.420991 0.540295 13 6 0 0.709476 0.731245 1.472681 14 1 0 0.123420 -1.226298 2.243822 15 1 0 1.369083 -2.509056 0.510835 16 1 0 1.369322 2.509150 0.510047 17 1 0 0.123455 1.227052 2.243378 18 6 0 2.218662 0.771473 -0.523592 19 1 0 3.263877 1.131838 -0.408946 20 1 0 1.888866 1.139676 -1.516512 21 6 0 2.218469 -0.771785 -0.523446 22 1 0 3.263618 -1.132385 -0.408948 23 1 0 1.888380 -1.140099 -1.516227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067159 0.000000 3 C 1.345395 2.245418 0.000000 4 H 2.245418 2.901061 1.067159 0.000000 5 O 2.260880 3.321530 1.404014 2.064246 0.000000 6 O 1.404014 2.064248 2.260879 3.321529 2.334125 7 C 2.289044 3.259149 2.289043 3.259148 1.457973 8 H 2.991308 3.895992 2.991305 3.895984 2.081961 9 H 2.997797 3.899459 2.997798 3.899464 2.083541 10 C 3.495014 4.102848 3.201316 3.548614 3.121420 11 C 3.616954 4.135797 3.042863 2.976689 3.328300 12 C 3.042873 2.976621 3.616993 4.135827 4.208506 13 C 3.201250 3.548476 3.495042 4.102909 3.627111 14 H 4.131294 4.885209 3.710436 4.092559 3.199436 15 H 4.318330 4.934108 3.449147 3.128516 3.559809 16 H 3.449138 3.128403 4.318349 4.934100 4.938242 17 H 3.710297 4.092332 4.131282 4.885242 3.995325 18 C 3.254298 3.038423 3.559021 3.702557 4.494372 19 H 4.322954 3.981944 4.661952 4.735372 5.589330 20 H 2.886498 2.379389 3.376249 3.503609 4.544371 21 C 3.558909 3.702478 3.254141 3.038270 4.073823 22 H 4.661833 4.735291 4.322731 3.981651 5.094523 23 H 3.375878 3.503318 2.886060 2.378969 3.914923 6 7 8 9 10 6 O 0.000000 7 C 1.457974 0.000000 8 H 2.081960 1.097396 0.000000 9 H 2.083542 1.097477 1.867475 0.000000 10 C 3.627032 3.400566 4.468757 2.921708 0.000000 11 C 4.208415 4.062834 5.097429 3.878663 1.341546 12 C 3.328377 4.062951 5.097540 3.878814 2.440217 13 C 3.121365 3.400605 4.468789 2.921783 1.462031 14 H 3.995257 3.395317 4.357387 2.687727 1.087759 15 H 4.938141 4.545643 5.486024 4.390024 2.126736 16 H 3.559915 4.545798 5.486175 4.390240 3.443803 17 H 3.199290 3.395324 4.357383 2.687811 2.184054 18 C 4.074002 4.782097 5.805994 4.811733 2.919015 19 H 5.094746 5.843904 6.876988 5.793738 3.679133 20 H 3.915368 4.832669 5.751299 5.092461 3.718390 21 C 4.494270 4.781954 5.805844 4.811604 2.502875 22 H 5.589271 5.843783 6.876843 5.793669 3.197908 23 H 4.544004 4.832254 5.750868 5.092084 3.239211 11 12 13 14 15 11 C 0.000000 12 C 2.841879 0.000000 13 C 2.440217 1.341546 0.000000 14 H 2.127547 3.390956 2.184054 0.000000 15 H 1.088675 3.930185 3.443803 2.490058 0.000000 16 H 3.930184 1.088675 2.126737 4.302536 5.018206 17 H 3.390956 2.127548 1.087759 2.453350 4.302534 18 C 2.576150 1.500267 2.502872 4.004960 3.543120 19 H 3.309641 2.125919 3.197805 4.739246 4.206227 20 H 3.323252 2.136523 3.239298 4.780663 4.206370 21 C 1.500267 2.576152 2.919020 3.500512 2.193013 22 H 2.125930 3.309786 3.679305 4.111794 2.516045 23 H 2.136515 3.323117 3.718241 4.154573 2.500539 16 17 18 19 20 16 H 0.000000 17 H 2.490060 0.000000 18 C 2.193013 3.500510 0.000000 19 H 2.516123 4.111708 1.111522 0.000000 20 H 2.500465 4.154646 1.109156 1.765621 0.000000 21 C 3.543119 4.004965 1.543258 2.174802 2.179105 22 H 4.206386 4.739452 2.174800 2.264223 2.877308 23 H 4.206212 4.780481 2.179109 2.877457 2.279774 21 22 23 21 C 0.000000 22 H 1.111520 0.000000 23 H 1.109157 1.765618 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7941193 0.9070137 0.8626497 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0121664870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000419 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.531884832083E-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 -0.001824615 -0.000000922 -0.001133850 2 1 -0.000181070 -0.000001476 -0.000120172 3 6 -0.001824822 0.000000653 -0.001133952 4 1 -0.000181108 0.000001444 -0.000120190 5 8 -0.001733857 0.000013820 -0.000892966 6 8 -0.001733226 -0.000013871 -0.000892620 7 6 -0.000408381 0.000000094 0.000150093 8 1 -0.000026849 0.000000041 0.000143252 9 1 0.000084642 -0.000000017 -0.000052945 10 6 0.001106967 -0.000000345 0.000549740 11 6 0.001418794 -0.000008277 0.000790652 12 6 0.001418335 0.000008355 0.000790408 13 6 0.001106776 0.000000296 0.000549632 14 1 0.000095523 0.000000827 0.000048479 15 1 0.000153826 0.000002482 0.000091990 16 1 0.000153754 -0.000002464 0.000091960 17 1 0.000095501 -0.000000833 0.000048468 18 6 0.001018714 0.000001150 0.000492804 19 1 0.000083673 0.000002095 -0.000006578 20 1 0.000037359 -0.000005117 0.000059641 21 6 0.001018970 -0.000000987 0.000493029 22 1 0.000083697 -0.000002059 -0.000006544 23 1 0.000037396 0.000005111 0.000059672 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824822 RMS 0.000638761 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 = 0.004673424 at pt 36 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 6.96179 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961819 0.672566 -1.273444 2 1 0 -0.468377 1.450268 -1.812438 3 6 0 -0.961846 -0.672822 -1.273310 4 1 0 -0.468446 -1.450651 -1.812158 5 8 0 -1.838982 -1.167067 -0.294806 6 8 0 -1.838945 1.167040 -0.295046 7 6 0 -2.421253 0.000062 0.356790 8 1 0 -3.501274 0.000061 0.162649 9 1 0 -2.110908 0.000165 1.409564 10 6 0 0.717734 -0.730783 1.477068 11 6 0 1.393881 -1.420921 0.546410 12 6 0 1.394031 1.421025 0.545978 13 6 0 0.717783 0.731242 1.476826 14 1 0 0.132046 -1.226227 2.248252 15 1 0 1.382107 -2.509187 0.518514 16 1 0 1.382340 2.509282 0.517723 17 1 0 0.132078 1.226981 2.247808 18 6 0 2.226180 0.771461 -0.519942 19 1 0 3.271643 1.132110 -0.409172 20 1 0 1.892290 1.139335 -1.511696 21 6 0 2.225990 -0.771771 -0.519794 22 1 0 3.271386 -1.132654 -0.409172 23 1 0 1.891806 -1.139758 -1.511409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067155 0.000000 3 C 1.345388 2.245369 0.000000 4 H 2.245369 2.900919 1.067155 0.000000 5 O 2.260840 3.321477 1.403965 2.064254 0.000000 6 O 1.403964 2.064256 2.260839 3.321476 2.334107 7 C 2.289076 3.259198 2.289076 3.259196 1.458015 8 H 2.993903 3.899042 2.993901 3.899034 2.081986 9 H 2.995173 3.896409 2.995174 3.896413 2.083567 10 C 3.515054 4.121249 3.223186 3.569908 3.141127 11 C 3.639215 4.156429 3.069281 3.005327 3.350148 12 C 3.069286 3.005253 3.639253 4.156459 4.225815 13 C 3.223117 3.569766 3.515081 4.121311 3.644078 14 H 4.147807 4.900341 3.728842 4.110704 3.218012 15 H 4.339200 4.953273 3.475196 3.158651 3.583042 16 H 3.475181 3.158530 4.339215 4.953264 4.955064 17 H 3.728699 4.110474 4.147794 4.900374 4.010166 18 C 3.277329 3.064631 3.580088 3.724059 4.509337 19 H 4.345152 4.007260 4.682621 4.756815 5.605157 20 H 2.901823 2.399974 3.389223 3.517298 4.552220 21 C 3.579975 3.723976 3.277175 3.064485 4.090340 22 H 4.682500 4.756729 4.344932 4.006973 5.111763 23 H 3.388853 3.517004 2.901388 2.399562 3.924239 6 7 8 9 10 6 O 0.000000 7 C 1.458015 0.000000 8 H 2.081985 1.097332 0.000000 9 H 2.083568 1.097564 1.867596 0.000000 10 C 3.643998 3.412095 4.479046 2.922337 0.000000 11 C 4.225725 4.075585 5.111654 3.879183 1.341488 12 C 3.350218 4.075698 5.111760 3.879332 2.440201 13 C 3.141067 3.412132 4.479076 2.922411 1.462024 14 H 4.010099 3.405987 4.365150 2.690405 1.087760 15 H 4.954967 4.559389 5.501852 4.392262 2.126720 16 H 3.583138 4.559539 5.501995 4.392473 3.443844 17 H 3.217861 3.405991 4.365143 2.690486 2.184004 18 C 4.090514 4.791904 5.819340 4.809181 2.918938 19 H 5.111981 5.854681 6.890640 5.793181 3.681131 20 H 3.924681 4.836924 5.761242 5.084984 3.716132 21 C 4.509234 4.791763 5.819193 4.809053 2.502793 22 H 5.605095 5.854560 6.890496 5.793113 3.200084 23 H 4.551852 4.836510 5.760813 5.084606 3.236773 11 12 13 14 15 11 C 0.000000 12 C 2.841946 0.000000 13 C 2.440202 1.341488 0.000000 14 H 2.127534 3.390913 2.184004 0.000000 15 H 1.088686 3.930326 3.443844 2.490107 0.000000 16 H 3.930325 1.088686 2.126720 4.302557 5.018468 17 H 3.390913 2.127534 1.087760 2.453209 4.302555 18 C 2.576115 1.500198 2.502791 4.004879 3.543092 19 H 3.310150 2.126314 3.199982 4.741385 4.205946 20 H 3.322518 2.135799 3.236861 4.778238 4.206394 21 C 1.500198 2.576117 2.918942 3.500459 2.192906 22 H 2.126325 3.310294 3.681301 4.114136 2.514919 23 H 2.135791 3.322383 3.715981 4.152022 2.501143 16 17 18 19 20 16 H 0.000000 17 H 2.490108 0.000000 18 C 2.192906 3.500458 0.000000 19 H 2.514996 4.114050 1.111454 0.000000 20 H 2.501069 4.152096 1.109230 1.765850 0.000000 21 C 3.543091 4.004884 1.543231 2.174946 2.178888 22 H 4.206105 4.741589 2.174943 2.264764 2.877394 23 H 4.206236 4.778055 2.178892 2.877544 2.279093 21 22 23 21 C 0.000000 22 H 1.111452 0.000000 23 H 1.109231 1.765847 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7903152 0.8989748 0.8562389 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4800901617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000426 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535676322044E-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 -0.001635124 -0.000000786 -0.001000979 2 1 -0.000162100 -0.000001439 -0.000105927 3 6 -0.001635321 0.000000543 -0.001001072 4 1 -0.000162136 0.000001410 -0.000105943 5 8 -0.001582312 0.000013782 -0.000807315 6 8 -0.001581743 -0.000013831 -0.000807013 7 6 -0.000393629 0.000000079 0.000107211 8 1 -0.000022430 0.000000035 0.000124267 9 1 0.000070433 -0.000000016 -0.000052719 10 6 0.001039399 0.000000468 0.000522165 11 6 0.001246449 -0.000005607 0.000681419 12 6 0.001246020 0.000005675 0.000681188 13 6 0.001039202 -0.000000499 0.000522055 14 1 0.000091091 0.000000769 0.000046985 15 1 0.000129929 0.000001656 0.000075860 16 1 0.000129861 -0.000001640 0.000075830 17 1 0.000091066 -0.000000773 0.000046971 18 6 0.000928941 0.000000759 0.000446627 19 1 0.000076485 0.000001720 0.000000005 20 1 0.000040140 -0.000003955 0.000051780 21 6 0.000929122 -0.000000615 0.000446781 22 1 0.000076500 -0.000001693 0.000000019 23 1 0.000040157 0.000003956 0.000051806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635321 RMS 0.000575819 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 = 0.004978137 at pt 36 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.21967 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975119 0.672563 -1.281588 2 1 0 -0.483874 1.450196 -1.822682 3 6 0 -0.975148 -0.672821 -1.281456 4 1 0 -0.483946 -1.450582 -1.822403 5 8 0 -1.848684 -1.167056 -0.299796 6 8 0 -1.848643 1.167028 -0.300033 7 6 0 -2.424583 0.000063 0.357544 8 1 0 -3.506403 0.000064 0.174076 9 1 0 -2.103649 0.000164 1.407226 10 6 0 0.726378 -0.730778 1.481416 11 6 0 1.403946 -1.420942 0.551882 12 6 0 1.404093 1.421046 0.551447 13 6 0 0.726425 0.731237 1.481172 14 1 0 0.141140 -1.226154 2.252986 15 1 0 1.394400 -2.509280 0.525601 16 1 0 1.394626 2.509376 0.524807 17 1 0 0.141170 1.226908 2.252540 18 6 0 2.233792 0.771450 -0.516275 19 1 0 3.279459 1.132350 -0.408898 20 1 0 1.896286 1.139034 -1.506986 21 6 0 2.233602 -0.771758 -0.516125 22 1 0 3.279203 -1.132892 -0.408898 23 1 0 1.895803 -1.139456 -1.506696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067153 0.000000 3 C 1.345384 2.245323 0.000000 4 H 2.245323 2.900777 1.067153 0.000000 5 O 2.260803 3.321429 1.403919 2.064275 0.000000 6 O 1.403919 2.064276 2.260802 3.321429 2.334083 7 C 2.289095 3.259236 2.289094 3.259234 1.458054 8 H 2.996434 3.902001 2.996431 3.901993 2.082008 9 H 2.992562 3.893401 2.992563 3.893406 2.083586 10 C 3.535343 4.139857 3.245305 3.591409 3.161328 11 C 3.661192 4.176823 3.095303 3.033520 3.371856 12 C 3.095302 3.033440 3.661229 4.176854 4.243046 13 C 3.245234 3.591264 3.535370 4.139921 3.661495 14 H 4.164659 4.915746 3.747607 4.129153 3.237219 15 H 4.359436 4.971900 3.500399 3.187813 3.605612 16 H 3.500376 3.187683 4.359448 4.971890 4.971436 17 H 3.747461 4.128918 4.164644 4.915779 4.025543 18 C 3.300392 3.090809 3.601210 3.745596 4.524519 19 H 4.367428 4.032677 4.703369 4.778363 5.621123 20 H 2.917767 2.421084 3.402766 3.531445 4.560719 21 C 3.601096 3.745510 3.300242 3.090668 4.107081 22 H 4.703245 4.778271 4.367210 4.032396 5.129161 23 H 3.402393 3.531148 2.917334 2.420677 3.934279 6 7 8 9 10 6 O 0.000000 7 C 1.458054 0.000000 8 H 2.082007 1.097267 0.000000 9 H 2.083587 1.097648 1.867720 0.000000 10 C 3.661415 3.424291 4.489956 2.923839 0.000000 11 C 4.242957 4.088356 5.125771 3.879998 1.341439 12 C 3.371918 4.088465 5.125872 3.880144 2.440182 13 C 3.161263 3.424326 4.489983 2.923911 1.462015 14 H 4.025477 3.417491 4.373791 2.694113 1.087760 15 H 4.971342 4.572710 5.517087 4.394419 2.126712 16 H 3.605697 4.572853 5.517222 4.394626 3.443872 17 H 3.237062 3.417491 4.373779 2.694191 2.183949 18 C 4.107251 4.801984 5.832791 4.807091 2.918861 19 H 5.129375 5.865629 6.904336 5.792928 3.682765 20 H 3.934719 4.841863 5.771679 5.078301 3.714220 21 C 4.524413 4.801843 5.832645 4.806963 2.502713 22 H 5.621057 5.865509 6.904194 5.792859 3.201858 23 H 4.560348 4.841449 5.771250 5.077922 3.234715 11 12 13 14 15 11 C 0.000000 12 C 2.841988 0.000000 13 C 2.440182 1.341439 0.000000 14 H 2.127529 3.390863 2.183949 0.000000 15 H 1.088697 3.930423 3.443872 2.490167 0.000000 16 H 3.930422 1.088697 2.126712 4.302559 5.018656 17 H 3.390863 2.127529 1.087760 2.453062 4.302558 18 C 2.576079 1.500135 2.502711 4.004799 3.543059 19 H 3.310582 2.126643 3.201756 4.743123 4.205736 20 H 3.321869 2.135166 3.234805 4.776195 4.206364 21 C 1.500136 2.576080 2.918865 3.500407 2.192815 22 H 2.126654 3.310726 3.682936 4.116037 2.514004 23 H 2.135158 3.321733 3.714067 4.149888 2.501610 16 17 18 19 20 16 H 0.000000 17 H 2.490168 0.000000 18 C 2.192815 3.500406 0.000000 19 H 2.514081 4.115951 1.111396 0.000000 20 H 2.501536 4.149963 1.109296 1.766072 0.000000 21 C 3.543059 4.004803 1.543208 2.175074 2.178696 22 H 4.205895 4.743328 2.175071 2.265243 2.877483 23 H 4.206205 4.776010 2.178700 2.877633 2.278490 21 22 23 21 C 0.000000 22 H 1.111394 0.000000 23 H 1.109297 1.766069 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7866128 0.8909675 0.8498075 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9484357196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000428 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539083954527E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.50D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.62D-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=2.37D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001464530 -0.000000658 -0.000884354 2 1 -0.000145073 -0.000001389 -0.000093383 3 6 -0.001464713 0.000000439 -0.000884440 4 1 -0.000145106 0.000001363 -0.000093398 5 8 -0.001434680 0.000013430 -0.000724182 6 8 -0.001434165 -0.000013479 -0.000723918 7 6 -0.000379853 0.000000066 0.000068910 8 1 -0.000019209 0.000000030 0.000106174 9 1 0.000056971 -0.000000015 -0.000051288 10 6 0.000967100 0.000000880 0.000490058 11 6 0.001099043 -0.000003886 0.000590787 12 6 0.001098636 0.000003949 0.000590568 13 6 0.000966897 -0.000000897 0.000489941 14 1 0.000085750 0.000000709 0.000044727 15 1 0.000110713 0.000001088 0.000063194 16 1 0.000110650 -0.000001075 0.000063164 17 1 0.000085722 -0.000000713 0.000044711 18 6 0.000842689 0.000000531 0.000402186 19 1 0.000069506 0.000001400 0.000004028 20 1 0.000040673 -0.000003073 0.000045099 21 6 0.000842794 -0.000000403 0.000402271 22 1 0.000069513 -0.000001380 0.000004022 23 1 0.000040671 0.000003080 0.000045122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464713 RMS 0.000518079 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 = 0.005231545 at pt 36 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 7.47756 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.988385 0.672562 -1.289610 2 1 0 -0.499315 1.450124 -1.832773 3 6 0 -0.988416 -0.672821 -1.289478 4 1 0 -0.499392 -1.450513 -1.832496 5 8 0 -1.858455 -1.167042 -0.304769 6 8 0 -1.858410 1.167014 -0.305005 7 6 0 -2.428166 0.000064 0.358043 8 1 0 -3.511618 0.000068 0.184872 9 1 0 -2.097050 0.000163 1.404644 10 6 0 0.735306 -0.730773 1.485933 11 6 0 1.413850 -1.420954 0.557185 12 6 0 1.413993 1.421059 0.556748 13 6 0 0.735351 0.731231 1.485688 14 1 0 0.150627 -1.226078 2.257971 15 1 0 1.406126 -2.509348 0.532221 16 1 0 1.406344 2.509445 0.531423 17 1 0 0.150653 1.226831 2.257523 18 6 0 2.241468 0.771440 -0.512606 19 1 0 3.287312 1.132565 -0.408256 20 1 0 1.900720 1.138767 -1.502370 21 6 0 2.241280 -0.771747 -0.512456 22 1 0 3.287056 -1.133105 -0.408257 23 1 0 1.900235 -1.139188 -1.502077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067154 0.000000 3 C 1.345382 2.245280 0.000000 4 H 2.245280 2.900637 1.067154 0.000000 5 O 2.260768 3.321387 1.403878 2.064306 0.000000 6 O 1.403878 2.064307 2.260767 3.321386 2.334055 7 C 2.289101 3.259265 2.289100 3.259264 1.458089 8 H 2.998842 3.904807 2.998840 3.904800 2.082028 9 H 2.990027 3.890503 2.990029 3.890507 2.083599 10 C 3.555854 4.158655 3.267642 3.613098 3.181908 11 C 3.682960 4.197045 3.121017 3.061363 3.393437 12 C 3.121011 3.061275 3.682995 4.197077 4.260210 13 C 3.267566 3.612948 3.555880 4.158719 3.679267 14 H 4.181808 4.931396 3.766684 4.147869 3.256921 15 H 4.379189 4.990122 3.524947 3.216212 3.627647 16 H 3.524916 3.216073 4.379198 4.990111 4.987452 17 H 3.766534 4.147631 4.181791 4.931429 4.041346 18 C 3.323472 3.116946 3.622371 3.767161 4.539854 19 H 4.389758 4.058157 4.724174 4.799987 5.637182 20 H 2.934202 2.442597 3.416764 3.545968 4.569725 21 C 3.622255 3.767069 3.323324 3.116811 4.123980 22 H 4.724046 4.799889 4.389541 4.057881 5.146664 23 H 3.416387 3.545665 2.933769 2.442193 3.944879 6 7 8 9 10 6 O 0.000000 7 C 1.458090 0.000000 8 H 2.082028 1.097204 0.000000 9 H 2.083600 1.097730 1.867845 0.000000 10 C 3.679186 3.437122 4.501472 2.926280 0.000000 11 C 4.260121 4.101224 5.139859 3.881260 1.341397 12 C 3.393491 4.101328 5.139956 3.881404 2.440160 13 C 3.181837 3.437154 4.501496 2.926350 1.462004 14 H 4.041282 3.429770 4.383287 2.698867 1.087759 15 H 4.987361 4.585769 5.531909 4.396704 2.126710 16 H 3.627720 4.585904 5.532036 4.396906 3.443892 17 H 3.256756 3.429765 4.383270 2.698942 2.183892 18 C 4.124146 4.812331 5.846323 4.805565 2.918788 19 H 5.146873 5.876773 6.918078 5.793125 3.684116 20 H 3.945318 4.847373 5.782458 5.072407 3.712589 21 C 4.539745 4.812191 5.846178 4.805437 2.502638 22 H 5.637112 5.876653 6.917937 5.793057 3.203320 23 H 4.569350 4.846957 5.782028 5.072025 3.232966 11 12 13 14 15 11 C 0.000000 12 C 2.842013 0.000000 13 C 2.440160 1.341397 0.000000 14 H 2.127531 3.390809 2.183892 0.000000 15 H 1.088708 3.930491 3.443892 2.490235 0.000000 16 H 3.930490 1.088708 2.126710 4.302549 5.018793 17 H 3.390809 2.127531 1.087760 2.452909 4.302547 18 C 2.576042 1.500080 2.502636 4.004722 3.543026 19 H 3.310950 2.126919 3.203217 4.744551 4.205579 20 H 3.321291 2.134610 3.233057 4.774461 4.206296 21 C 1.500080 2.576044 2.918792 3.500359 2.192736 22 H 2.126931 3.311096 3.684288 4.117597 2.513254 23 H 2.134601 3.321153 3.712434 4.148089 2.501970 16 17 18 19 20 16 H 0.000000 17 H 2.490236 0.000000 18 C 2.192736 3.500358 0.000000 19 H 2.513331 4.117511 1.111346 0.000000 20 H 2.501896 4.148166 1.109356 1.766285 0.000000 21 C 3.543025 4.004725 1.543187 2.175189 2.178526 22 H 4.205740 4.744756 2.175186 2.265671 2.877571 23 H 4.206135 4.774273 2.178530 2.877723 2.277954 21 22 23 21 C 0.000000 22 H 1.111344 0.000000 23 H 1.109358 1.766283 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830080 0.8830006 0.8433640 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.4176068226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000428 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542141973332E-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 -0.001310481 -0.000000534 -0.000781490 2 1 -0.000129774 -0.000001336 -0.000082309 3 6 -0.001310656 0.000000335 -0.000781573 4 1 -0.000129806 0.000001313 -0.000082323 5 8 -0.001292957 0.000012779 -0.000645149 6 8 -0.001292490 -0.000012826 -0.000644919 7 6 -0.000365967 0.000000054 0.000035839 8 1 -0.000016954 0.000000026 0.000089394 9 1 0.000044645 -0.000000014 -0.000048883 10 6 0.000892384 0.000001034 0.000454991 11 6 0.000972084 -0.000002772 0.000515070 12 6 0.000971701 0.000002831 0.000514862 13 6 0.000892174 -0.000001040 0.000454867 14 1 0.000079817 0.000000649 0.000041936 15 1 0.000095195 0.000000725 0.000053242 16 1 0.000095132 -0.000000713 0.000053210 17 1 0.000079785 -0.000000651 0.000041918 18 6 0.000760666 0.000000422 0.000360044 19 1 0.000062800 0.000001128 0.000006186 20 1 0.000039612 -0.000002414 0.000039419 21 6 0.000760699 -0.000000308 0.000360070 22 1 0.000062798 -0.000001117 0.000006161 23 1 0.000039591 0.000002429 0.000039438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310656 RMS 0.000465058 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 = 0.005417382 at pt 71 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 7.73545 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.001627 0.672561 -1.297527 2 1 0 -0.514719 1.450054 -1.842733 3 6 0 -1.001659 -0.672822 -1.297396 4 1 0 -0.514799 -1.450446 -1.842458 5 8 0 -1.868259 -1.167026 -0.309703 6 8 0 -1.868211 1.166997 -0.309937 7 6 0 -2.432017 0.000064 0.358279 8 1 0 -3.516936 0.000071 0.194950 9 1 0 -2.091199 0.000161 1.401842 10 6 0 0.744470 -0.730767 1.490589 11 6 0 1.423641 -1.420960 0.562360 12 6 0 1.423780 1.421065 0.561922 13 6 0 0.744513 0.731225 1.490343 14 1 0 0.160436 -1.226000 2.263161 15 1 0 1.417429 -2.509398 0.538487 16 1 0 1.417639 2.509496 0.537685 17 1 0 0.160457 1.226753 2.262710 18 6 0 2.249190 0.771431 -0.508949 19 1 0 3.295188 1.132758 -0.407357 20 1 0 1.905474 1.138528 -1.497834 21 6 0 2.249001 -0.771738 -0.508799 22 1 0 3.294932 -1.133297 -0.407362 23 1 0 1.904985 -1.138947 -1.497540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067157 0.000000 3 C 1.345383 2.245240 0.000000 4 H 2.245241 2.900499 1.067157 0.000000 5 O 2.260736 3.321349 1.403841 2.064345 0.000000 6 O 1.403841 2.064346 2.260735 3.321348 2.334023 7 C 2.289096 3.259287 2.289095 3.259286 1.458123 8 H 3.001084 3.907417 3.001082 3.907410 2.082048 9 H 2.987621 3.887768 2.987622 3.887773 2.083606 10 C 3.576559 4.177628 3.290166 3.634956 3.202769 11 C 3.704583 4.217159 3.146504 3.088944 3.414906 12 C 3.146491 3.088848 3.704616 4.217192 4.277320 13 C 3.290087 3.634801 3.576585 4.177694 3.697311 14 H 4.199216 4.947268 3.786031 4.166824 3.276997 15 H 4.398595 5.008060 3.549009 3.244039 3.649265 16 H 3.548969 3.243889 4.398599 5.008047 5.003200 17 H 3.785876 4.166580 4.199197 4.947299 4.057484 18 C 3.346556 3.143040 3.643561 3.788749 4.555293 19 H 4.412120 4.083672 4.745017 4.821666 5.653294 20 H 2.951014 2.464414 3.431120 3.560796 4.579115 21 C 3.643442 3.788652 3.346410 3.142910 4.140981 22 H 4.744886 4.821560 4.411904 4.083398 5.164225 23 H 3.430737 3.560485 2.950578 2.464012 3.955897 6 7 8 9 10 6 O 0.000000 7 C 1.458123 0.000000 8 H 2.082047 1.097144 0.000000 9 H 2.083607 1.097807 1.867971 0.000000 10 C 3.697230 3.450553 4.513578 2.929702 0.000000 11 C 4.277232 4.114251 5.153991 3.883093 1.341361 12 C 3.414951 4.114351 5.154082 3.883234 2.440137 13 C 3.202692 3.450582 4.513600 2.929770 1.461992 14 H 4.057422 3.442764 4.393610 2.704663 1.087758 15 H 5.003113 4.598708 5.546477 4.399289 2.126711 16 H 3.649326 4.598836 5.546595 4.399486 3.443906 17 H 3.276824 3.442753 4.393586 2.704732 2.183833 18 C 4.141143 4.822944 5.859921 4.804680 2.918721 19 H 5.164432 5.888130 6.931868 5.793888 3.685253 20 H 3.956338 4.853358 5.793456 5.067287 3.711182 21 C 4.555181 4.822803 5.859776 4.804551 2.502568 22 H 5.653220 5.888010 6.931728 5.793821 3.204545 23 H 4.578732 4.852937 5.793022 5.066899 3.231458 11 12 13 14 15 11 C 0.000000 12 C 2.842025 0.000000 13 C 2.440137 1.341361 0.000000 14 H 2.127538 3.390753 2.183833 0.000000 15 H 1.088718 3.930538 3.443906 2.490310 0.000000 16 H 3.930537 1.088718 2.126712 4.302529 5.018894 17 H 3.390753 2.127539 1.087759 2.452753 4.302528 18 C 2.576007 1.500030 2.502566 4.004649 3.542991 19 H 3.311271 2.127156 3.204440 4.745743 4.205461 20 H 3.320774 2.134116 3.231552 4.772969 4.206205 21 C 1.500030 2.576008 2.918724 3.500317 2.192666 22 H 2.127167 3.311418 3.685426 4.118902 2.512629 23 H 2.134107 3.320633 3.711022 4.146553 2.502250 16 17 18 19 20 16 H 0.000000 17 H 2.490310 0.000000 18 C 2.192666 3.500316 0.000000 19 H 2.512708 4.118814 1.111302 0.000000 20 H 2.502174 4.146632 1.109412 1.766488 0.000000 21 C 3.542991 4.004652 1.543169 2.175294 2.178375 22 H 4.205625 4.745951 2.175291 2.266056 2.877658 23 H 4.206041 4.772776 2.178379 2.877813 2.277475 21 22 23 21 C 0.000000 22 H 1.111300 0.000000 23 H 1.109413 1.766486 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7794969 0.8750807 0.8369158 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8879276983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000424 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.544880873217E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-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 -0.001170990 -0.000000417 -0.000690332 2 1 -0.000115998 -0.000001284 -0.000072497 3 6 -0.001171150 0.000000236 -0.000690405 4 1 -0.000116027 0.000001264 -0.000072509 5 8 -0.001158712 0.000011892 -0.000571339 6 8 -0.001158287 -0.000011935 -0.000571134 7 6 -0.000351123 0.000000042 0.000008330 8 1 -0.000015407 0.000000023 0.000074234 9 1 0.000033724 -0.000000013 -0.000045767 10 6 0.000817245 0.000001029 0.000418408 11 6 0.000861651 -0.000002036 0.000451081 12 6 0.000861286 0.000002092 0.000450881 13 6 0.000817022 -0.000001027 0.000418272 14 1 0.000073570 0.000000588 0.000038820 15 1 0.000082516 0.000000505 0.000045350 16 1 0.000082454 -0.000000494 0.000045317 17 1 0.000073533 -0.000000589 0.000038798 18 6 0.000683446 0.000000389 0.000320638 19 1 0.000056429 0.000000901 0.000007074 20 1 0.000037516 -0.000001924 0.000034563 21 6 0.000683406 -0.000000289 0.000320604 22 1 0.000056418 -0.000000898 0.000007032 23 1 0.000037477 0.000001945 0.000034580 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171150 RMS 0.000416375 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 = 0.005533298 at pt 71 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 7.99334 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014854 0.672560 -1.305354 2 1 0 -0.530100 1.449985 -1.852583 3 6 0 -1.014888 -0.672824 -1.305223 4 1 0 -0.530184 -1.450380 -1.852310 5 8 0 -1.878069 -1.167009 -0.314581 6 8 0 -1.878017 1.166980 -0.314813 7 6 0 -2.436146 0.000065 0.358250 8 1 0 -3.522372 0.000074 0.204257 9 1 0 -2.086150 0.000160 1.398848 10 6 0 0.753831 -0.730761 1.495359 11 6 0 1.433358 -1.420961 0.567442 12 6 0 1.433493 1.421067 0.567001 13 6 0 0.753872 0.731219 1.495111 14 1 0 0.170509 -1.225921 2.268513 15 1 0 1.428430 -2.509436 0.544491 16 1 0 1.428632 2.509534 0.543684 17 1 0 0.170525 1.226673 2.268058 18 6 0 2.256938 0.771424 -0.505312 19 1 0 3.303079 1.132933 -0.406291 20 1 0 1.910456 1.138313 -1.493367 21 6 0 2.256749 -0.771729 -0.505163 22 1 0 3.302821 -1.133473 -0.406303 23 1 0 1.909960 -1.138728 -1.493072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067162 0.000000 3 C 1.345384 2.245204 0.000000 4 H 2.245204 2.900366 1.067162 0.000000 5 O 2.260705 3.321315 1.403807 2.064389 0.000000 6 O 1.403806 2.064391 2.260704 3.321314 2.333990 7 C 2.289082 3.259304 2.289082 3.259303 1.458154 8 H 3.003133 3.909798 3.003131 3.909792 2.082068 9 H 2.985382 3.885240 2.985383 3.885244 2.083607 10 C 3.597437 4.196767 3.312852 3.656971 3.223832 11 C 3.726116 4.237219 3.171828 3.116338 3.436278 12 C 3.171809 3.116235 3.726147 4.237252 4.294388 13 C 3.312768 3.656811 3.597461 4.196833 3.715558 14 H 4.216851 4.963341 3.805610 4.185992 3.297349 15 H 4.417767 5.025815 3.572729 3.271456 3.670565 16 H 3.572679 3.271295 4.417766 5.025800 5.018751 17 H 3.805448 4.185741 4.216828 4.963370 4.073877 18 C 3.369639 3.169096 3.664772 3.810363 4.570797 19 H 4.434501 4.109202 4.765887 4.843386 5.669430 20 H 2.968116 2.486461 3.445759 3.575877 4.588787 21 C 3.664650 3.810260 3.369493 3.168970 4.158039 22 H 4.765749 4.843270 4.434284 4.108929 5.181811 23 H 3.445365 3.575553 2.967674 2.486057 3.967216 6 7 8 9 10 6 O 0.000000 7 C 1.458154 0.000000 8 H 2.082068 1.097088 0.000000 9 H 2.083608 1.097880 1.868096 0.000000 10 C 3.715477 3.464546 4.526254 2.934119 0.000000 11 C 4.294301 4.127486 5.168221 3.885584 1.341329 12 C 3.436314 4.127581 5.168307 3.885721 2.440113 13 C 3.223748 3.464571 4.526272 2.934184 1.461980 14 H 4.073819 3.456413 4.404723 2.711475 1.087757 15 H 5.018668 4.611640 5.560921 4.402303 2.126716 16 H 3.670612 4.611760 5.561029 4.402494 3.443916 17 H 3.297167 3.456395 4.404691 2.711539 2.183772 18 C 4.158198 4.833815 5.873576 4.804486 2.918659 19 H 5.182015 5.899713 6.945712 5.795299 3.686230 20 H 3.967662 4.859737 5.804579 5.062920 3.709947 21 C 4.570680 4.833674 5.873431 4.804356 2.502504 22 H 5.669351 5.899593 6.945573 5.795231 3.205596 23 H 4.588393 4.859308 5.804138 5.062525 3.230138 11 12 13 14 15 11 C 0.000000 12 C 2.842029 0.000000 13 C 2.440114 1.341329 0.000000 14 H 2.127551 3.390696 2.183772 0.000000 15 H 1.088728 3.930571 3.443916 2.490388 0.000000 16 H 3.930570 1.088727 2.126716 4.302503 5.018970 17 H 3.390695 2.127551 1.087757 2.452594 4.302502 18 C 2.575973 1.499985 2.502503 4.004582 3.542958 19 H 3.311553 2.127362 3.205489 4.746763 4.205371 20 H 3.320307 2.133673 3.230235 4.771662 4.206101 21 C 1.499985 2.575974 2.918662 3.500281 2.192604 22 H 2.127374 3.311705 3.686407 4.120021 2.512096 23 H 2.133663 3.320162 3.709782 4.145215 2.502473 16 17 18 19 20 16 H 0.000000 17 H 2.490388 0.000000 18 C 2.192604 3.500280 0.000000 19 H 2.512177 4.119930 1.111262 0.000000 20 H 2.502395 4.145298 1.109465 1.766681 0.000000 21 C 3.542957 4.004585 1.543152 2.175389 2.178239 22 H 4.205540 4.746976 2.175386 2.266406 2.877742 23 H 4.205933 4.771463 2.178243 2.877902 2.277041 21 22 23 21 C 0.000000 22 H 1.111261 0.000000 23 H 1.109466 1.766680 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7760759 0.8672136 0.8304689 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3596793024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000419 0.000000 0.000241 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.547328214056E-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 -0.001044379 -0.000000307 -0.000609188 2 1 -0.000103555 -0.000001238 -0.000063766 3 6 -0.001044529 0.000000142 -0.000609257 4 1 -0.000103583 0.000001220 -0.000063778 5 8 -0.001033066 0.000010853 -0.000503427 6 8 -0.001032679 -0.000010896 -0.000503246 7 6 -0.000334746 0.000000034 -0.000013581 8 1 -0.000014313 0.000000020 0.000060871 9 1 0.000024353 -0.000000012 -0.000042206 10 6 0.000743300 0.000000944 0.000381522 11 6 0.000764486 -0.000001541 0.000396206 12 6 0.000764128 0.000001594 0.000396006 13 6 0.000743070 -0.000000935 0.000381379 14 1 0.000067231 0.000000526 0.000035547 15 1 0.000071973 0.000000378 0.000038981 16 1 0.000071912 -0.000000368 0.000038947 17 1 0.000067190 -0.000000526 0.000035522 18 6 0.000611419 0.000000404 0.000284249 19 1 0.000050442 0.000000709 0.000007171 20 1 0.000034836 -0.000001556 0.000030380 21 6 0.000611309 -0.000000316 0.000284158 22 1 0.000050421 -0.000000714 0.000007111 23 1 0.000034778 0.000001585 0.000030397 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044529 RMS 0.000371719 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 = 0.005589504 at pt 71 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 8.25123 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028072 0.672561 -1.313102 2 1 0 -0.545471 1.449920 -1.862338 3 6 0 -1.028109 -0.672827 -1.312973 4 1 0 -0.545559 -1.450318 -1.862067 5 8 0 -1.887863 -1.166992 -0.319391 6 8 0 -1.887807 1.166963 -0.319622 7 6 0 -2.440551 0.000065 0.357964 8 1 0 -3.527937 0.000077 0.212776 9 1 0 -2.081923 0.000159 1.395690 10 6 0 0.763355 -0.730754 1.500220 11 6 0 1.443032 -1.420960 0.572455 12 6 0 1.443161 1.421067 0.572011 13 6 0 0.763392 0.731213 1.499970 14 1 0 0.180796 -1.225840 2.273994 15 1 0 1.439220 -2.509465 0.550303 16 1 0 1.439412 2.509564 0.549491 17 1 0 0.180805 1.226593 2.273535 18 6 0 2.264704 0.771417 -0.501701 19 1 0 3.310977 1.133093 -0.405123 20 1 0 1.915597 1.138118 -1.488958 21 6 0 2.264512 -0.771721 -0.501553 22 1 0 3.310717 -1.133634 -0.405147 23 1 0 1.915090 -1.138529 -1.488661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067169 0.000000 3 C 1.345388 2.245171 0.000000 4 H 2.245171 2.900237 1.067169 0.000000 5 O 2.260676 3.321284 1.403774 2.064437 0.000000 6 O 1.403774 2.064438 2.260676 3.321284 2.333956 7 C 2.289063 3.259317 2.289062 3.259316 1.458183 8 H 3.004973 3.911937 3.004972 3.911930 2.082090 9 H 2.983334 3.882942 2.983336 3.882947 2.083604 10 C 3.618465 4.216059 3.335679 3.679130 3.245034 11 C 3.747601 4.257265 3.197042 3.143605 3.457564 12 C 3.197016 3.143493 3.747630 4.257299 4.311424 13 C 3.335590 3.678964 3.618487 4.216126 3.733954 14 H 4.234684 4.979598 3.825390 4.205351 3.317900 15 H 4.436790 5.043467 3.596214 3.298586 3.691624 16 H 3.596153 3.298412 4.436783 5.043450 5.034162 17 H 3.825219 4.205091 4.234655 4.979624 4.090465 18 C 3.392716 3.195118 3.686002 3.832007 4.586336 19 H 4.456889 4.134736 4.786773 4.865137 5.685567 20 H 2.985441 2.508683 3.460621 3.591170 4.598666 21 C 3.685875 3.831896 3.392570 3.194994 4.175122 22 H 4.786629 4.865012 4.456669 4.134461 5.199394 23 H 3.460213 3.590830 2.984989 2.508274 3.978750 6 7 8 9 10 6 O 0.000000 7 C 1.458183 0.000000 8 H 2.082089 1.097036 0.000000 9 H 2.083605 1.097948 1.868219 0.000000 10 C 3.733874 3.479060 4.539473 2.939519 0.000000 11 C 4.311338 4.140958 5.182591 3.888779 1.341302 12 C 3.457590 4.141048 5.182671 3.888913 2.440091 13 C 3.244943 3.479081 4.539486 2.939581 1.461968 14 H 4.090412 3.470659 4.416582 2.719263 1.087755 15 H 5.034085 4.624647 5.575337 4.405830 2.126722 16 H 3.691656 4.624758 5.575434 4.406016 3.443923 17 H 3.317706 3.470633 4.416542 2.719318 2.183710 18 C 4.175279 4.844938 5.887285 4.805007 2.918604 19 H 5.199597 5.911524 6.959617 5.797399 3.687090 20 H 3.979204 4.866447 5.815763 5.059280 3.708845 21 C 4.586213 4.844795 5.887139 4.804876 2.502448 22 H 5.685483 5.911403 6.959477 5.797333 3.206522 23 H 4.598258 4.866007 5.815312 5.058874 3.228959 11 12 13 14 15 11 C 0.000000 12 C 2.842027 0.000000 13 C 2.440091 1.341302 0.000000 14 H 2.127568 3.390638 2.183710 0.000000 15 H 1.088737 3.930594 3.443923 2.490468 0.000000 16 H 3.930593 1.088737 2.126722 4.302473 5.019030 17 H 3.390638 2.127568 1.087755 2.452433 4.302472 18 C 2.575941 1.499945 2.502446 4.004521 3.542926 19 H 3.311807 2.127547 3.206411 4.747658 4.205299 20 H 3.319883 2.133272 3.229061 4.770497 4.205994 21 C 1.499945 2.575942 2.918607 3.500251 2.192547 22 H 2.127559 3.311963 3.687274 4.121007 2.511632 23 H 2.133261 3.319732 3.708673 4.144028 2.502657 16 17 18 19 20 16 H 0.000000 17 H 2.490469 0.000000 18 C 2.192548 3.500250 0.000000 19 H 2.511716 4.120913 1.111226 0.000000 20 H 2.502576 4.144114 1.109514 1.766864 0.000000 21 C 3.542925 4.004523 1.543138 2.175477 2.178117 22 H 4.205474 4.747879 2.175474 2.266727 2.877823 23 H 4.205819 4.770289 2.178121 2.877989 2.276647 21 22 23 21 C 0.000000 22 H 1.111225 0.000000 23 H 1.109516 1.766862 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727422 0.8594040 0.8240291 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8331234293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000412 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.549509161402E-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 -0.000929267 -0.000000205 -0.000536695 2 1 -0.000092286 -0.000001199 -0.000055967 3 6 -0.000929407 0.000000054 -0.000536758 4 1 -0.000092312 0.000001183 -0.000055977 5 8 -0.000916681 0.000009761 -0.000441714 6 8 -0.000916325 -0.000009803 -0.000441550 7 6 -0.000316567 0.000000026 -0.000030125 8 1 -0.000013450 0.000000017 0.000049366 9 1 0.000016570 -0.000000012 -0.000038443 10 6 0.000671786 0.000000825 0.000345284 11 6 0.000678012 -0.000001196 0.000348412 12 6 0.000677662 0.000001247 0.000348213 13 6 0.000671538 -0.000000810 0.000345125 14 1 0.000060977 0.000000466 0.000032251 15 1 0.000063019 0.000000306 0.000033720 16 1 0.000062956 -0.000000296 0.000033684 17 1 0.000060932 -0.000000465 0.000032223 18 6 0.000544787 0.000000443 0.000251005 19 1 0.000044872 0.000000548 0.000006831 20 1 0.000031907 -0.000001278 0.000026742 21 6 0.000544606 -0.000000367 0.000250860 22 1 0.000044840 -0.000000561 0.000006753 23 1 0.000031830 0.000001314 0.000026759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929407 RMS 0.000330816 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 = 0.005603995 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 8.50913 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.041288 0.672562 -1.320784 2 1 0 -0.560840 1.449857 -1.872011 3 6 0 -1.041326 -0.672830 -1.320655 4 1 0 -0.560934 -1.450258 -1.871742 5 8 0 -1.897628 -1.166976 -0.324131 6 8 0 -1.897568 1.166946 -0.324359 7 6 0 -2.445224 0.000066 0.357433 8 1 0 -3.533637 0.000080 0.220520 9 1 0 -2.078508 0.000157 1.392395 10 6 0 0.773015 -0.730748 1.505152 11 6 0 1.452680 -1.420957 0.577417 12 6 0 1.452805 1.421065 0.576970 13 6 0 0.773048 0.731207 1.504900 14 1 0 0.191260 -1.225759 2.279576 15 1 0 1.449864 -2.509488 0.555975 16 1 0 1.450044 2.509588 0.555155 17 1 0 0.191260 1.226512 2.279111 18 6 0 2.272478 0.771411 -0.498117 19 1 0 3.318878 1.133239 -0.403895 20 1 0 1.920854 1.137941 -1.484597 21 6 0 2.272284 -0.771714 -0.497972 22 1 0 3.318614 -1.133785 -0.403934 23 1 0 1.920330 -1.138345 -1.484299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067178 0.000000 3 C 1.345392 2.245141 0.000000 4 H 2.245141 2.900115 1.067178 0.000000 5 O 2.260650 3.321257 1.403743 2.064486 0.000000 6 O 1.403743 2.064487 2.260649 3.321257 2.333923 7 C 2.289039 3.259328 2.289039 3.259327 1.458211 8 H 3.006602 3.913829 3.006600 3.913823 2.082113 9 H 2.981492 3.880888 2.981493 3.880893 2.083598 10 C 3.639627 4.235498 3.358627 3.701423 3.266328 11 C 3.769067 4.277329 3.222180 3.170786 3.478773 12 C 3.222146 3.170664 3.769094 4.277363 4.328434 13 C 3.358533 3.701249 3.639648 4.235565 3.752461 14 H 4.252692 4.996024 3.845343 4.224883 3.338591 15 H 4.455727 5.061073 3.619541 3.325520 3.712495 16 H 3.619468 3.325331 4.455712 5.061052 5.049473 17 H 3.845163 4.224613 4.252656 4.996046 4.107202 18 C 3.415787 3.221113 3.707250 3.853684 4.601891 19 H 4.479281 4.160268 4.807673 4.886919 5.701692 20 H 3.002947 2.531045 3.475669 3.606650 4.608701 21 C 3.707116 3.853563 3.415639 3.220991 4.192208 22 H 4.807520 4.886780 4.479055 4.159989 5.216958 23 H 3.475241 3.606288 3.002480 2.530626 3.990440 6 7 8 9 10 6 O 0.000000 7 C 1.458211 0.000000 8 H 2.082112 1.096990 0.000000 9 H 2.083598 1.098010 1.868339 0.000000 10 C 3.752382 3.494053 4.553201 2.945864 0.000000 11 C 4.328350 4.154679 5.197123 3.892692 1.341278 12 C 3.478789 4.154764 5.197197 3.892823 2.440069 13 C 3.266228 3.494070 4.553209 2.945923 1.461955 14 H 4.107155 3.485445 4.429136 2.727967 1.087753 15 H 5.049402 4.637778 5.589789 4.409912 2.126730 16 H 3.712512 4.637878 5.589874 4.410090 3.443928 17 H 3.338384 3.485408 4.429085 2.728014 2.183648 18 C 4.192366 4.856301 5.901048 4.806241 2.918555 19 H 5.217162 5.923561 6.973587 5.800199 3.687863 20 H 3.990907 4.873445 5.826973 5.056335 3.707848 21 C 4.601762 4.856155 5.900899 4.806107 2.502398 22 H 5.701601 5.923439 6.973445 5.800133 3.207355 23 H 4.608272 4.872989 5.826506 5.055913 3.227892 11 12 13 14 15 11 C 0.000000 12 C 2.842023 0.000000 13 C 2.440069 1.341278 0.000000 14 H 2.127587 3.390581 2.183648 0.000000 15 H 1.088745 3.930610 3.443929 2.490551 0.000000 16 H 3.930609 1.088745 2.126730 4.302440 5.019076 17 H 3.390581 2.127587 1.087753 2.452272 4.302439 18 C 2.575912 1.499909 2.502396 4.004465 3.542895 19 H 3.312037 2.127715 3.207239 4.748461 4.205238 20 H 3.319495 2.132906 3.228000 4.769441 4.205889 21 C 1.499910 2.575913 2.918557 3.500227 2.192496 22 H 2.127728 3.312201 3.688055 4.121896 2.511217 23 H 2.132894 3.319336 3.707667 4.142955 2.502816 16 17 18 19 20 16 H 0.000000 17 H 2.490551 0.000000 18 C 2.192496 3.500226 0.000000 19 H 2.511305 4.121797 1.111193 0.000000 20 H 2.502731 4.143046 1.109561 1.767035 0.000000 21 C 3.542894 4.004467 1.543125 2.175559 2.178007 22 H 4.205422 4.748692 2.175555 2.267024 2.877899 23 H 4.205705 4.769223 2.178011 2.878073 2.276286 21 22 23 21 C 0.000000 22 H 1.111191 0.000000 23 H 1.109563 1.767033 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694930 0.8516562 0.8176016 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.3085131685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000405 0.000000 0.000222 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.551446835643E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-07 Max=4.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.99D-08 Max=6.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000824510 -0.000000121 -0.000471750 2 1 -0.000082057 -0.000001166 -0.000048979 3 6 -0.000824642 -0.000000017 -0.000471812 4 1 -0.000082082 0.000001152 -0.000048989 5 8 -0.000809811 0.000008696 -0.000386162 6 8 -0.000809481 -0.000008736 -0.000386014 7 6 -0.000296579 0.000000019 -0.000041760 8 1 -0.000012647 0.000000015 0.000039673 9 1 0.000010315 -0.000000011 -0.000034677 10 6 0.000603540 0.000000690 0.000310353 11 6 0.000600326 -0.000000948 0.000306209 12 6 0.000599975 0.000000997 0.000306007 13 6 0.000603273 -0.000000670 0.000310177 14 1 0.000054929 0.000000404 0.000029024 15 1 0.000055255 0.000000266 0.000029262 16 1 0.000055191 -0.000000256 0.000029224 17 1 0.000054876 -0.000000402 0.000028991 18 6 0.000483575 0.000000488 0.000220907 19 1 0.000039734 0.000000409 0.000006298 20 1 0.000028955 -0.000001062 0.000023547 21 6 0.000483316 -0.000000423 0.000220705 22 1 0.000039690 -0.000000431 0.000006200 23 1 0.000028859 0.000001107 0.000023564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824642 RMS 0.000293414 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 = 0.005601097 at pt 71 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 8.76702 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054503 0.672563 -1.328406 2 1 0 -0.576216 1.449797 -1.881614 3 6 0 -1.054544 -0.672833 -1.328278 4 1 0 -0.576314 -1.450201 -1.881347 5 8 0 -1.907355 -1.166961 -0.328797 6 8 0 -1.907292 1.166931 -0.329024 7 6 0 -2.450150 0.000066 0.356677 8 1 0 -3.539471 0.000084 0.227527 9 1 0 -2.075867 0.000156 1.388987 10 6 0 0.782787 -0.730742 1.510143 11 6 0 1.462316 -1.420953 0.582339 12 6 0 1.462434 1.421062 0.581889 13 6 0 0.782815 0.731201 1.509887 14 1 0 0.201867 -1.225679 2.285236 15 1 0 1.460400 -2.509506 0.561537 16 1 0 1.460568 2.509607 0.560709 17 1 0 0.201856 1.226432 2.284764 18 6 0 2.280261 0.771406 -0.494559 19 1 0 3.326783 1.133374 -0.402626 20 1 0 1.926201 1.137780 -1.480277 21 6 0 2.280060 -0.771708 -0.494418 22 1 0 3.326511 -1.133926 -0.402688 23 1 0 1.925654 -1.138175 -1.479979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067188 0.000000 3 C 1.345397 2.245114 0.000000 4 H 2.245114 2.899998 1.067187 0.000000 5 O 2.260625 3.321234 1.403713 2.064535 0.000000 6 O 1.403713 2.064536 2.260624 3.321233 2.333892 7 C 2.289014 3.259339 2.289014 3.259338 1.458237 8 H 3.008026 3.915485 3.008024 3.915479 2.082137 9 H 2.979856 3.879078 2.979857 3.879082 2.083589 10 C 3.660909 4.255074 3.381682 3.723839 3.287682 11 C 3.790533 4.297428 3.247264 3.197908 3.499909 12 C 3.247222 3.197775 3.790556 4.297462 4.345422 13 C 3.381580 3.723657 3.660927 4.255140 3.771047 14 H 4.270855 5.012606 3.865449 4.244572 3.359381 15 H 4.474616 5.078668 3.642761 3.352315 3.733215 16 H 3.642673 3.352108 4.474593 5.078642 5.064709 17 H 3.865256 4.244290 4.270811 5.012624 4.124052 18 C 3.438854 3.247090 3.728516 3.875402 4.617453 19 H 4.501675 4.185801 4.828585 4.908731 5.717796 20 H 3.020611 2.553530 3.490883 3.622304 4.618862 21 C 3.728373 3.875269 3.438704 3.246968 4.209288 22 H 4.828421 4.908577 4.501441 4.185512 5.234492 23 H 3.490428 3.621914 3.020122 2.553097 4.002250 6 7 8 9 10 6 O 0.000000 7 C 1.458237 0.000000 8 H 2.082136 1.096950 0.000000 9 H 2.083589 1.098068 1.868455 0.000000 10 C 3.770970 3.509479 4.567397 2.953099 0.000000 11 C 4.345340 4.168646 5.211824 3.897303 1.341258 12 C 3.499914 4.168725 5.211891 3.897430 2.440048 13 C 3.287572 3.509490 4.567399 2.953153 1.461943 14 H 4.124014 3.500712 4.442327 2.737518 1.087750 15 H 5.064646 4.651056 5.604312 4.414551 2.126738 16 H 3.733213 4.651144 5.604383 4.414721 3.443933 17 H 3.359157 3.500662 4.442261 2.737553 2.183586 18 C 4.209446 4.867890 5.914864 4.808162 2.918511 19 H 5.234699 5.935813 6.987623 5.803679 3.688567 20 H 4.002736 4.880701 5.838195 5.054049 3.706937 21 C 4.617314 4.867740 5.914711 4.808024 2.502353 22 H 5.717697 5.935688 6.987479 5.803614 3.208117 23 H 4.618407 4.880221 5.837705 5.053606 3.226914 11 12 13 14 15 11 C 0.000000 12 C 2.842015 0.000000 13 C 2.440049 1.341257 0.000000 14 H 2.127610 3.390525 2.183586 0.000000 15 H 1.088753 3.930621 3.443933 2.490634 0.000000 16 H 3.930621 1.088753 2.126738 4.302404 5.019113 17 H 3.390525 2.127610 1.087750 2.452111 4.302404 18 C 2.575885 1.499877 2.502352 4.004414 3.542865 19 H 3.312247 2.127869 3.207993 4.749193 4.205184 20 H 3.319140 2.132570 3.227029 4.768475 4.205790 21 C 1.499878 2.575886 2.918513 3.500208 2.192448 22 H 2.127883 3.312422 3.688771 4.122712 2.510841 23 H 2.132557 3.318970 3.706743 4.141973 2.502958 16 17 18 19 20 16 H 0.000000 17 H 2.490634 0.000000 18 C 2.192449 3.500207 0.000000 19 H 2.510934 4.122607 1.111162 0.000000 20 H 2.502868 4.142072 1.109607 1.767195 0.000000 21 C 3.542865 4.004416 1.543114 2.175635 2.177906 22 H 4.205379 4.749437 2.175631 2.267300 2.877970 23 H 4.205594 4.768242 2.177911 2.878156 2.275955 21 22 23 21 C 0.000000 22 H 1.111160 0.000000 23 H 1.109608 1.767194 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7663261 0.8439738 0.8111913 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.7860945539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000397 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553162545754E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.51D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.22D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=6.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000729175 -0.000000048 -0.000413475 2 1 -0.000072764 -0.000001139 -0.000042707 3 6 -0.000729302 -0.000000080 -0.000413534 4 1 -0.000072789 0.000001127 -0.000042717 5 8 -0.000712344 0.000007720 -0.000336495 6 8 -0.000712038 -0.000007760 -0.000336358 7 6 -0.000275014 0.000000013 -0.000049099 8 1 -0.000011786 0.000000013 0.000031663 9 1 0.000005458 -0.000000011 -0.000031057 10 6 0.000539092 0.000000559 0.000277153 11 6 0.000530046 -0.000000762 0.000268555 12 6 0.000529685 0.000000810 0.000268342 13 6 0.000538804 -0.000000535 0.000276959 14 1 0.000049164 0.000000345 0.000025925 15 1 0.000048409 0.000000242 0.000025404 16 1 0.000048342 -0.000000232 0.000025363 17 1 0.000049103 -0.000000342 0.000025887 18 6 0.000427661 0.000000529 0.000193844 19 1 0.000035031 0.000000292 0.000005719 20 1 0.000026120 -0.000000890 0.000020715 21 6 0.000427321 -0.000000475 0.000193578 22 1 0.000034973 -0.000000322 0.000005600 23 1 0.000026002 0.000000946 0.000020735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729302 RMS 0.000259275 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 = 0.005606579 at pt 71 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 9.02492 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067722 0.672565 -1.335975 2 1 0 -0.591603 1.449740 -1.891153 3 6 0 -1.067765 -0.672838 -1.335849 4 1 0 -0.591707 -1.450148 -1.890888 5 8 0 -1.917041 -1.166948 -0.333394 6 8 0 -1.916974 1.166917 -0.333619 7 6 0 -2.455308 0.000066 0.355717 8 1 0 -3.545432 0.000087 0.233855 9 1 0 -2.073943 0.000154 1.385488 10 6 0 0.792653 -0.730736 1.515178 11 6 0 1.471943 -1.420949 0.587227 12 6 0 1.472055 1.421058 0.586772 13 6 0 0.792675 0.731196 1.514919 14 1 0 0.212592 -1.225599 2.290958 15 1 0 1.470852 -2.509521 0.567009 16 1 0 1.471004 2.509623 0.566171 17 1 0 0.212567 1.226352 2.290476 18 6 0 2.288051 0.771402 -0.491024 19 1 0 3.334691 1.133497 -0.401323 20 1 0 1.931632 1.137633 -1.475992 21 6 0 2.287843 -0.771702 -0.490889 22 1 0 3.334410 -1.134059 -0.401415 23 1 0 1.931053 -1.138015 -1.475695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067199 0.000000 3 C 1.345403 2.245090 0.000000 4 H 2.245091 2.899889 1.067199 0.000000 5 O 2.260601 3.321213 1.403684 2.064583 0.000000 6 O 1.403684 2.064584 2.260600 3.321212 2.333864 7 C 2.288989 3.259351 2.288988 3.259350 1.458261 8 H 3.009259 3.916919 3.009257 3.916913 2.082162 9 H 2.978418 3.877500 2.978420 3.877505 2.083578 10 C 3.682299 4.274779 3.404829 3.746371 3.309070 11 C 3.812008 4.317574 3.272309 3.224990 3.520976 12 C 3.272257 3.224844 3.812027 4.317608 4.362390 13 C 3.404719 3.746179 3.682312 4.274845 3.789693 14 H 4.289157 5.029336 3.885690 4.264406 3.380237 15 H 4.493482 5.096276 3.665904 3.379006 3.753805 16 H 3.665797 3.378778 4.493449 5.096244 5.079886 17 H 3.885481 4.264107 4.289102 5.029346 4.140991 18 C 3.461925 3.273059 3.749808 3.897167 4.633017 19 H 4.524078 4.211341 4.849516 4.930582 5.733878 20 H 3.038424 2.576138 3.506256 3.638130 4.629137 21 C 3.749653 3.897019 3.461768 3.272934 4.226355 22 H 4.849336 4.930408 4.523830 4.211038 5.251995 23 H 3.505764 3.637703 3.037904 2.575681 4.014165 6 7 8 9 10 6 O 0.000000 7 C 1.458262 0.000000 8 H 2.082161 1.096915 0.000000 9 H 2.083579 1.098120 1.868566 0.000000 10 C 3.789619 3.525290 4.582016 2.961147 0.000000 11 C 4.362311 4.182843 5.226688 3.902571 1.341239 12 C 3.520968 4.182915 5.226747 3.902694 2.440029 13 C 3.308949 3.525293 4.582011 2.961195 1.461932 14 H 4.140964 3.516404 4.456088 2.747833 1.087747 15 H 5.079831 4.664483 5.618918 4.419723 2.126747 16 H 3.753781 4.664557 5.618971 4.419883 3.443937 17 H 3.379992 3.516337 4.456004 2.747853 2.183525 18 C 4.226516 4.879690 5.928735 4.810729 2.918472 19 H 5.252208 5.948266 7.001726 5.807796 3.689214 20 H 4.014678 4.888196 5.849429 5.052382 3.706100 21 C 4.632867 4.879534 5.928576 4.810586 2.502315 22 H 5.733770 5.948136 7.001578 5.807732 3.208821 23 H 4.628645 4.887685 5.848908 5.051910 3.226012 11 12 13 14 15 11 C 0.000000 12 C 2.842007 0.000000 13 C 2.440029 1.341239 0.000000 14 H 2.127634 3.390470 2.183524 0.000000 15 H 1.088760 3.930629 3.443937 2.490718 0.000000 16 H 3.930628 1.088760 2.126747 4.302368 5.019143 17 H 3.390470 2.127634 1.087747 2.451951 4.302367 18 C 2.575860 1.499849 2.502313 4.004368 3.542838 19 H 3.312440 2.128013 3.208687 4.749865 4.205133 20 H 3.318814 2.132261 3.226138 4.767586 4.205699 21 C 1.499849 2.575861 2.918474 3.500195 2.192404 22 H 2.128028 3.312628 3.689434 4.123470 2.510496 23 H 2.132247 3.318630 3.705890 4.141069 2.503088 16 17 18 19 20 16 H 0.000000 17 H 2.490718 0.000000 18 C 2.192405 3.500193 0.000000 19 H 2.510597 4.123356 1.111133 0.000000 20 H 2.502991 4.141176 1.109650 1.767344 0.000000 21 C 3.542837 4.004370 1.543104 2.175706 2.177814 22 H 4.205344 4.750129 2.175702 2.267556 2.878035 23 H 4.205487 4.767333 2.177819 2.878236 2.275649 21 22 23 21 C 0.000000 22 H 1.111130 0.000000 23 H 1.109652 1.767344 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7632394 0.8363601 0.8048025 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2661020923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000389 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.554675965670E-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 -0.000642490 0.000000008 -0.000361156 2 1 -0.000064322 -0.000001119 -0.000037077 3 6 -0.000642612 -0.000000128 -0.000361215 4 1 -0.000064346 0.000001109 -0.000037085 5 8 -0.000623902 0.000006860 -0.000292272 6 8 -0.000623609 -0.000006902 -0.000292141 7 6 -0.000252258 0.000000008 -0.000052840 8 1 -0.000010805 0.000000011 0.000025153 9 1 0.000001822 -0.000000010 -0.000027681 10 6 0.000478709 0.000000437 0.000245920 11 6 0.000466229 -0.000000616 0.000234743 12 6 0.000465854 0.000000664 0.000234522 13 6 0.000478385 -0.000000408 0.000245695 14 1 0.000043725 0.000000290 0.000022988 15 1 0.000042302 0.000000224 0.000022013 16 1 0.000042229 -0.000000214 0.000021967 17 1 0.000043657 -0.000000286 0.000022946 18 6 0.000376815 0.000000559 0.000169624 19 1 0.000030754 0.000000194 0.000005175 20 1 0.000023472 -0.000000749 0.000018188 21 6 0.000376383 -0.000000515 0.000169293 22 1 0.000030679 -0.000000233 0.000005030 23 1 0.000023329 0.000000816 0.000018213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642612 RMS 0.000228168 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 = 0.005646131 at pt 71 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 9.28282 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.080948 0.672567 -1.343498 2 1 0 -0.607008 1.449688 -1.900637 3 6 0 -1.080994 -0.672842 -1.343373 4 1 0 -0.607118 -1.450099 -1.900375 5 8 0 -1.926686 -1.166936 -0.337925 6 8 0 -1.926614 1.166904 -0.338148 7 6 0 -2.460671 0.000066 0.354578 8 1 0 -3.551510 0.000090 0.239574 9 1 0 -2.072666 0.000152 1.381916 10 6 0 0.802596 -0.730730 1.520247 11 6 0 1.481562 -1.420943 0.592082 12 6 0 1.481666 1.421054 0.591621 13 6 0 0.802611 0.731191 1.519983 14 1 0 0.223411 -1.225520 2.296723 15 1 0 1.481232 -2.509532 0.572401 16 1 0 1.481364 2.509635 0.571550 17 1 0 0.223367 1.226274 2.296228 18 6 0 2.295854 0.771398 -0.487506 19 1 0 3.342609 1.133610 -0.399979 20 1 0 1.937151 1.137501 -1.471739 21 6 0 2.295635 -0.771697 -0.487379 22 1 0 3.342314 -1.134185 -0.400113 23 1 0 1.936528 -1.137866 -1.471442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067211 0.000000 3 C 1.345409 2.245069 0.000000 4 H 2.245070 2.899787 1.067211 0.000000 5 O 2.260579 3.321194 1.403656 2.064628 0.000000 6 O 1.403655 2.064630 2.260578 3.321194 2.333839 7 C 2.288964 3.259365 2.288964 3.259364 1.458285 8 H 3.010318 3.918153 3.010317 3.918147 2.082188 9 H 2.977167 3.876139 2.977169 3.876144 2.083568 10 C 3.703785 4.294607 3.428059 3.769011 3.330475 11 C 3.833499 4.337775 3.297323 3.252042 3.541975 12 C 3.297258 3.251881 3.833514 4.337809 4.379338 13 C 3.427937 3.768806 3.703793 4.294672 3.808381 14 H 4.307586 5.046202 3.906050 4.284373 3.401135 15 H 4.512338 5.113911 3.688987 3.405618 3.774277 16 H 3.688858 3.405363 4.512291 5.113870 5.095010 17 H 3.905821 4.284053 4.307516 5.046202 4.157997 18 C 3.485008 3.299034 3.771132 3.918992 4.648586 19 H 4.546498 4.236904 4.870474 4.952483 5.749941 20 H 3.056392 2.598877 3.521792 3.654136 4.639525 21 C 3.770962 3.918825 3.484842 3.298904 4.243412 22 H 4.870275 4.952284 4.546232 4.236579 5.269468 23 H 3.521250 3.653658 3.055829 2.598386 4.026180 6 7 8 9 10 6 O 0.000000 7 C 1.458285 0.000000 8 H 2.082188 1.096885 0.000000 9 H 2.083569 1.098167 1.868670 0.000000 10 C 3.808311 3.541435 4.597006 2.969925 0.000000 11 C 4.379263 4.197247 5.241700 3.908438 1.341224 12 C 3.541953 4.197310 5.241749 3.908555 2.440011 13 C 3.330339 3.541429 4.596991 2.969966 1.461921 14 H 4.157985 3.532461 4.470348 2.758824 1.087744 15 H 5.094968 4.678048 5.633602 4.425384 2.126757 16 H 3.774227 4.678104 5.633636 4.425532 3.443940 17 H 3.400864 3.532372 4.470241 2.758824 2.183464 18 C 4.243579 4.891685 5.942661 4.813888 2.918438 19 H 5.269690 5.960900 7.015894 5.812493 3.689809 20 H 4.026732 4.895920 5.860691 5.051291 3.705332 21 C 4.648422 4.891519 5.942493 4.813737 2.502280 22 H 5.749821 5.960765 7.015738 5.812430 3.209474 23 H 4.638985 4.895365 5.860127 5.050779 3.225177 11 12 13 14 15 11 C 0.000000 12 C 2.841997 0.000000 13 C 2.440011 1.341224 0.000000 14 H 2.127660 3.390417 2.183464 0.000000 15 H 1.088767 3.930633 3.443940 2.490801 0.000000 16 H 3.930632 1.088767 2.126757 4.302331 5.019168 17 H 3.390417 2.127660 1.087744 2.451794 4.302331 18 C 2.575838 1.499823 2.502279 4.004326 3.542812 19 H 3.312615 2.128146 3.209327 4.750483 4.205084 20 H 3.318517 2.131977 3.225317 4.766768 4.205618 21 C 1.499824 2.575838 2.918440 3.500185 2.192364 22 H 2.128162 3.312823 3.690052 4.124175 2.510176 23 H 2.131961 3.318313 3.705100 4.140232 2.503210 16 17 18 19 20 16 H 0.000000 17 H 2.490801 0.000000 18 C 2.192364 3.500183 0.000000 19 H 2.510288 4.124049 1.111105 0.000000 20 H 2.503103 4.140351 1.109691 1.767483 0.000000 21 C 3.542811 4.004329 1.543095 2.175772 2.177731 22 H 4.205317 4.750773 2.175767 2.267795 2.878093 23 H 4.205384 4.766489 2.177736 2.878315 2.275366 21 22 23 21 C 0.000000 22 H 1.111103 0.000000 23 H 1.109693 1.767482 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7602311 0.8288181 0.7984394 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.7487548653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000383 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556005281418E-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=3.96D-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 -0.000563777 0.000000035 -0.000314234 2 1 -0.000056667 -0.000001105 -0.000032023 3 6 -0.000563898 -0.000000148 -0.000314295 4 1 -0.000056691 0.000001096 -0.000032032 5 8 -0.000543943 0.000006133 -0.000252950 6 8 -0.000543660 -0.000006177 -0.000252822 7 6 -0.000228781 0.000000004 -0.000053697 8 1 -0.000009692 0.000000010 0.000019932 9 1 -0.000000786 -0.000000009 -0.000024597 10 6 0.000422489 0.000000329 0.000216768 11 6 0.000408221 -0.000000500 0.000204297 12 6 0.000407818 0.000000547 0.000204055 13 6 0.000422126 -0.000000296 0.000216511 14 1 0.000038626 0.000000242 0.000020221 15 1 0.000036807 0.000000208 0.000018999 16 1 0.000036727 -0.000000196 0.000018948 17 1 0.000038546 -0.000000236 0.000020172 18 6 0.000330744 0.000000573 0.000148034 19 1 0.000026891 0.000000108 0.000004695 20 1 0.000021037 -0.000000625 0.000015922 21 6 0.000330204 -0.000000542 0.000147623 22 1 0.000026795 -0.000000157 0.000004520 23 1 0.000020864 0.000000707 0.000015952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563898 RMS 0.000199880 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 = 0.005744120 at pt 95 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 9.54071 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094186 0.672569 -1.350982 2 1 0 -0.622439 1.449638 -1.910074 3 6 0 -1.094235 -0.672847 -1.350859 4 1 0 -0.622556 -1.450054 -1.909817 5 8 0 -1.936289 -1.166925 -0.342394 6 8 0 -1.936212 1.166892 -0.342614 7 6 0 -2.466212 0.000067 0.353287 8 1 0 -3.557689 0.000093 0.244760 9 1 0 -2.071955 0.000149 1.378287 10 6 0 0.812601 -0.730724 1.525340 11 6 0 1.491172 -1.420938 0.596905 12 6 0 1.491265 1.421049 0.596438 13 6 0 0.812606 0.731186 1.525068 14 1 0 0.234302 -1.225442 2.302516 15 1 0 1.491543 -2.509541 0.577717 16 1 0 1.491650 2.509646 0.576848 17 1 0 0.234234 1.226197 2.302004 18 6 0 2.303676 0.771395 -0.483997 19 1 0 3.350541 1.133710 -0.398578 20 1 0 1.942772 1.137382 -1.467512 21 6 0 2.303442 -0.771692 -0.483882 22 1 0 3.350226 -1.134306 -0.398770 23 1 0 1.942088 -1.137724 -1.467218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067224 0.000000 3 C 1.345415 2.245051 0.000000 4 H 2.245052 2.899692 1.067223 0.000000 5 O 2.260558 3.321179 1.403627 2.064672 0.000000 6 O 1.403627 2.064673 2.260558 3.321178 2.333818 7 C 2.288941 3.259381 2.288940 3.259380 1.458308 8 H 3.011223 3.919207 3.011222 3.919201 2.082215 9 H 2.976087 3.874976 2.976088 3.874981 2.083558 10 C 3.725359 4.314556 3.451361 3.791756 3.351881 11 C 3.855011 4.358039 3.322311 3.279078 3.562906 12 C 3.322232 3.278897 3.855019 4.358071 4.396265 13 C 3.451225 3.791534 3.725360 4.314618 3.827097 14 H 4.326127 5.063199 3.926515 4.304464 3.422053 15 H 4.531192 5.131582 3.712021 3.432165 3.794636 16 H 3.711864 3.431876 4.531127 5.131529 5.110083 17 H 3.926259 4.304116 4.326037 5.063185 4.175050 18 C 3.508118 3.325035 3.792503 3.940892 4.664166 19 H 4.568953 4.262511 4.891474 4.974453 5.765992 20 H 3.074532 2.621769 3.537506 3.670336 4.650037 21 C 3.792312 3.940699 3.507938 3.324896 4.260464 22 H 4.891248 4.974221 4.568660 4.262154 5.286917 23 H 3.536895 3.669790 3.073907 2.621229 4.038303 6 7 8 9 10 6 O 0.000000 7 C 1.458308 0.000000 8 H 2.082214 1.096859 0.000000 9 H 2.083559 1.098209 1.868767 0.000000 10 C 3.827032 3.557862 4.612311 2.979340 0.000000 11 C 4.396194 4.211828 5.256837 3.914834 1.341210 12 C 3.562866 4.211881 5.256875 3.914944 2.439995 13 C 3.351728 3.557844 4.612284 2.979372 1.461910 14 H 4.175058 3.548822 4.485030 2.770396 1.087741 15 H 5.110057 4.691730 5.648351 4.431476 2.126768 16 H 3.794554 4.691763 5.648359 4.431609 3.443943 17 H 3.421747 3.548704 4.484892 2.770370 2.183405 18 C 4.260640 4.903858 5.956643 4.817579 2.918407 19 H 5.287154 5.973698 7.030122 5.817704 3.690354 20 H 4.038909 4.903870 5.871999 5.050734 3.704629 21 C 4.663982 4.903679 5.956461 4.817418 2.502250 22 H 5.765856 5.973554 7.029956 5.817644 3.210081 23 H 4.649430 4.903255 5.871375 5.050168 3.224405 11 12 13 14 15 11 C 0.000000 12 C 2.841987 0.000000 13 C 2.439995 1.341210 0.000000 14 H 2.127687 3.390366 2.183405 0.000000 15 H 1.088773 3.930635 3.443943 2.490883 0.000000 16 H 3.930635 1.088773 2.126768 4.302295 5.019187 17 H 3.390366 2.127687 1.087741 2.451640 4.302294 18 C 2.575817 1.499800 2.502248 4.004288 3.542787 19 H 3.312773 2.128269 3.209915 4.751048 4.205034 20 H 3.318247 2.131717 3.224563 4.766018 4.205547 21 C 1.499801 2.575818 2.918409 3.500178 2.192326 22 H 2.128288 3.313007 3.690627 4.124832 2.509881 23 H 2.131699 3.318017 3.704366 4.139460 2.503324 16 17 18 19 20 16 H 0.000000 17 H 2.490883 0.000000 18 C 2.192326 3.500177 0.000000 19 H 2.510006 4.124690 1.111079 0.000000 20 H 2.503204 4.139595 1.109730 1.767611 0.000000 21 C 3.542786 4.004291 1.543087 2.175834 2.177654 22 H 4.205297 4.751375 2.175828 2.268017 2.878143 23 H 4.205283 4.765703 2.177660 2.878393 2.275106 21 22 23 21 C 0.000000 22 H 1.111076 0.000000 23 H 1.109733 1.767611 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7572998 0.8213499 0.7921055 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2342521918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000377 0.000000 0.000189 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557167323443E-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=3.95D-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 -0.000492506 0.000000067 -0.000272164 2 1 -0.000049740 -0.000001098 -0.000027498 3 6 -0.000492627 -0.000000176 -0.000272224 4 1 -0.000049765 0.000001090 -0.000027508 5 8 -0.000471787 0.000005542 -0.000218044 6 8 -0.000471506 -0.000005589 -0.000217914 7 6 -0.000205074 0.000000000 -0.000052337 8 1 -0.000008448 0.000000009 0.000015791 9 1 -0.000002562 -0.000000009 -0.000021829 10 6 0.000370382 0.000000233 0.000189684 11 6 0.000355533 -0.000000405 0.000176887 12 6 0.000355088 0.000000454 0.000176619 13 6 0.000369957 -0.000000195 0.000189383 14 1 0.000033886 0.000000196 0.000017652 15 1 0.000031879 0.000000192 0.000016327 16 1 0.000031789 -0.000000178 0.000016268 17 1 0.000033792 -0.000000188 0.000017594 18 6 0.000289129 0.000000571 0.000128825 19 1 0.000023412 0.000000039 0.000004292 20 1 0.000018818 -0.000000519 0.000013880 21 6 0.000288454 -0.000000553 0.000128312 22 1 0.000023290 -0.000000101 0.000004079 23 1 0.000018608 0.000000618 0.000013921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492627 RMS 0.000174202 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 = 0.005927500 at pt 95 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 9.79861 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107442 0.672571 -1.358435 2 1 0 -0.637907 1.449592 -1.919478 3 6 0 -1.107494 -0.672852 -1.358313 4 1 0 -0.638033 -1.450012 -1.919225 5 8 0 -1.945852 -1.166916 -0.346806 6 8 0 -1.945769 1.166882 -0.347022 7 6 0 -2.471900 0.000067 0.351871 8 1 0 -3.563950 0.000097 0.249495 9 1 0 -2.071730 0.000147 1.374618 10 6 0 0.822652 -0.730719 1.530444 11 6 0 1.500771 -1.420932 0.601696 12 6 0 1.500850 1.421045 0.601219 13 6 0 0.822644 0.731182 1.530163 14 1 0 0.245241 -1.225367 2.308322 15 1 0 1.501787 -2.509549 0.582960 16 1 0 1.501862 2.509654 0.582068 17 1 0 0.245139 1.226123 2.307784 18 6 0 2.311527 0.771392 -0.480489 19 1 0 3.358499 1.133798 -0.397100 20 1 0 1.948515 1.137279 -1.463308 21 6 0 2.311271 -0.771688 -0.480391 22 1 0 3.358155 -1.134424 -0.397373 23 1 0 1.947744 -1.137588 -1.463017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067237 0.000000 3 C 1.345422 2.245036 0.000000 4 H 2.245036 2.899604 1.067237 0.000000 5 O 2.260539 3.321165 1.403600 2.064712 0.000000 6 O 1.403599 2.064714 2.260538 3.321164 2.333799 7 C 2.288920 3.259399 2.288919 3.259398 1.458329 8 H 3.011991 3.920103 3.011989 3.920096 2.082242 9 H 2.975161 3.873991 2.975162 3.873996 2.083550 10 C 3.747013 4.334622 3.474728 3.814604 3.373270 11 C 3.876550 4.378375 3.347284 3.306111 3.583768 12 C 3.347185 3.305906 3.876549 4.378405 4.413168 13 C 3.474574 3.814360 3.747004 4.334681 3.845823 14 H 4.344769 5.080319 3.947072 4.324672 3.442965 15 H 4.550052 5.149299 3.735017 3.458667 3.814885 16 H 3.734822 3.458334 4.549963 5.149230 5.125106 17 H 3.946779 4.324287 4.344651 5.080285 4.192127 18 C 3.531275 3.351090 3.813938 3.962890 4.679764 19 H 4.591462 4.288195 4.912536 4.996520 5.782038 20 H 3.092867 2.644846 3.553420 3.686756 4.660686 21 C 3.813718 3.962664 3.531072 3.350934 4.277517 22 H 4.912273 4.996244 4.591130 4.287790 5.304348 23 H 3.552714 3.686116 3.092155 2.644235 4.050541 6 7 8 9 10 6 O 0.000000 7 C 1.458330 0.000000 8 H 2.082242 1.096838 0.000000 9 H 2.083551 1.098247 1.868855 0.000000 10 C 3.845767 3.574515 4.627872 2.989297 0.000000 11 C 4.413104 4.226554 5.272074 3.921688 1.341198 12 C 3.583706 4.226595 5.272097 3.921789 2.439979 13 C 3.373095 3.574482 4.627829 2.989316 1.461901 14 H 4.192163 3.565423 4.500052 2.782453 1.087737 15 H 5.125101 4.705504 5.663145 4.437941 2.126778 16 H 3.814761 4.705508 5.663120 4.438054 3.443946 17 H 3.442613 3.565265 4.499873 2.782392 2.183348 18 C 4.277709 4.916192 5.970678 4.821741 2.918380 19 H 5.304607 5.986640 7.044406 5.823361 3.690849 20 H 4.051224 4.912046 5.883379 5.050670 3.703989 21 C 4.679554 4.915993 5.970477 4.821565 2.502223 22 H 5.781881 5.986483 7.044225 5.823303 3.210644 23 H 4.659986 4.911347 5.882669 5.050029 3.223691 11 12 13 14 15 11 C 0.000000 12 C 2.841977 0.000000 13 C 2.439979 1.341198 0.000000 14 H 2.127715 3.390316 2.183347 0.000000 15 H 1.088779 3.930636 3.443946 2.490964 0.000000 16 H 3.930635 1.088778 2.126778 4.302258 5.019203 17 H 3.390316 2.127714 1.087738 2.451489 4.302258 18 C 2.575798 1.499780 2.502221 4.004254 3.542764 19 H 3.312913 2.128382 3.210452 4.751561 4.204982 20 H 3.318005 2.131479 3.223875 4.765336 4.205488 21 C 1.499780 2.575799 2.918382 3.500174 2.192290 22 H 2.128404 3.313184 3.691165 4.125444 2.509606 23 H 2.131458 3.317738 3.703684 4.138746 2.503433 16 17 18 19 20 16 H 0.000000 17 H 2.490964 0.000000 18 C 2.192291 3.500172 0.000000 19 H 2.509751 4.125279 1.111055 0.000000 20 H 2.503293 4.138903 1.109767 1.767729 0.000000 21 C 3.542763 4.004256 1.543080 2.175891 2.177584 22 H 4.205286 4.751939 2.175884 2.268222 2.878182 23 H 4.205182 4.764970 2.177591 2.878473 2.274867 21 22 23 21 C 0.000000 22 H 1.111052 0.000000 23 H 1.109770 1.767729 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7544440 0.8139577 0.7858043 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7227779358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000372 0.000000 0.000184 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558177684294E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-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 -0.000428135 0.000000091 -0.000234524 2 1 -0.000043497 -0.000001098 -0.000023454 3 6 -0.000428266 -0.000000197 -0.000234598 4 1 -0.000043523 0.000001093 -0.000023463 5 8 -0.000406793 0.000005080 -0.000187035 6 8 -0.000406506 -0.000005131 -0.000186902 7 6 -0.000181582 -0.000000005 -0.000049360 8 1 -0.000007105 0.000000008 0.000012532 9 1 -0.000003680 -0.000000010 -0.000019370 10 6 0.000322309 0.000000152 0.000164670 11 6 0.000307788 -0.000000328 0.000152248 12 6 0.000307276 0.000000380 0.000151941 13 6 0.000321807 -0.000000109 0.000164308 14 1 0.000029494 0.000000153 0.000015270 15 1 0.000027455 0.000000177 0.000013955 16 1 0.000027350 -0.000000161 0.000013885 17 1 0.000029380 -0.000000143 0.000015203 18 6 0.000251647 0.000000551 0.000111770 19 1 0.000020297 -0.000000016 0.000003959 20 1 0.000016802 -0.000000422 0.000012041 21 6 0.000250799 -0.000000550 0.000111131 22 1 0.000020139 -0.000000060 0.000003697 23 1 0.000016544 0.000000547 0.000012094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428266 RMS 0.000150947 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 = 0.006220311 at pt 95 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 10.05651 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120727 0.672572 -1.365866 2 1 0 -0.653430 1.449550 -1.928862 3 6 0 -1.120783 -0.672857 -1.365747 4 1 0 -0.653567 -1.449975 -1.928615 5 8 0 -1.955374 -1.166909 -0.351160 6 8 0 -1.955284 1.166874 -0.351374 7 6 0 -2.477703 0.000067 0.350357 8 1 0 -3.570270 0.000101 0.253858 9 1 0 -2.071906 0.000143 1.370920 10 6 0 0.832731 -0.730714 1.535548 11 6 0 1.510355 -1.420926 0.606454 12 6 0 1.510417 1.421041 0.605965 13 6 0 0.832703 0.731178 1.535253 14 1 0 0.256204 -1.225293 2.314120 15 1 0 1.511967 -2.509554 0.588132 16 1 0 1.511996 2.509661 0.587208 17 1 0 0.256055 1.226051 2.313548 18 6 0 2.319419 0.771390 -0.476972 19 1 0 3.366493 1.133871 -0.395516 20 1 0 1.954409 1.137193 -1.459121 21 6 0 2.319131 -0.771684 -0.476898 22 1 0 3.366107 -1.134540 -0.395908 23 1 0 1.953512 -1.137454 -1.458836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067251 0.000000 3 C 1.345429 2.245023 0.000000 4 H 2.245024 2.899525 1.067251 0.000000 5 O 2.260521 3.321153 1.403572 2.064750 0.000000 6 O 1.403572 2.064752 2.260520 3.321152 2.333782 7 C 2.288901 3.259419 2.288901 3.259418 1.458350 8 H 3.012637 3.920858 3.012636 3.920850 2.082270 9 H 2.974374 3.873166 2.974376 3.873172 2.083543 10 C 3.768742 4.354809 3.498154 3.837557 3.394623 11 C 3.898124 4.398798 3.372251 3.333164 3.604557 12 C 3.372127 3.332925 3.898111 4.398824 4.430043 13 C 3.497974 3.837283 3.768717 4.354861 3.864540 14 H 4.363500 5.097560 3.967707 4.344993 3.463843 15 H 4.568929 5.167079 3.757988 3.485149 3.835026 16 H 3.757742 3.484754 4.568805 5.166986 5.140074 17 H 3.967361 4.344555 4.363341 5.097497 4.209198 18 C 3.554504 3.377235 3.835461 3.985019 4.695390 19 H 4.614057 4.313998 4.933687 5.018719 5.798089 20 H 3.111435 2.668154 3.569566 3.703430 4.671495 21 C 3.835200 3.984745 3.554269 3.377054 4.294578 22 H 4.933371 5.018381 4.613667 4.313522 5.321768 23 H 3.568723 3.702655 3.110596 2.667437 4.062906 6 7 8 9 10 6 O 0.000000 7 C 1.458350 0.000000 8 H 2.082269 1.096820 0.000000 9 H 2.083544 1.098281 1.868936 0.000000 10 C 3.864497 3.591335 4.643623 2.999695 0.000000 11 C 4.429988 4.241393 5.287380 3.928924 1.341187 12 C 3.604467 4.241416 5.287384 3.929014 2.439965 13 C 3.394417 3.591281 4.643557 2.999696 1.461892 14 H 4.209275 3.582195 4.515327 2.794891 1.087734 15 H 5.140099 4.719343 5.677961 4.444714 2.126789 16 H 3.834846 4.719308 5.677891 4.444800 3.443948 17 H 3.463427 3.581981 4.515090 2.794781 2.183292 18 C 4.294795 4.928671 5.984767 4.826310 2.918355 19 H 5.322062 5.999706 7.058740 5.829393 3.691293 20 H 4.063703 4.920455 5.894858 5.051062 3.703415 21 C 4.695144 4.928444 5.984538 4.826111 2.502199 22 H 5.797904 5.999530 7.058536 5.829338 3.211168 23 H 4.670662 4.919634 5.894024 5.050311 3.223031 11 12 13 14 15 11 C 0.000000 12 C 2.841966 0.000000 13 C 2.439965 1.341187 0.000000 14 H 2.127743 3.390269 2.183292 0.000000 15 H 1.088784 3.930635 3.443949 2.491044 0.000000 16 H 3.930634 1.088783 2.126789 4.302223 5.019215 17 H 3.390269 2.127742 1.087734 2.451344 4.302223 18 C 2.575781 1.499761 2.502198 4.004222 3.542742 19 H 3.313032 2.128485 3.210938 4.752019 4.204923 20 H 3.317794 2.131262 3.223251 4.764723 4.205444 21 C 1.499761 2.575781 2.918358 3.500172 2.192258 22 H 2.128512 3.313356 3.691670 4.126013 2.509349 23 H 2.131237 3.317474 3.703049 4.138088 2.503538 16 17 18 19 20 16 H 0.000000 17 H 2.491043 0.000000 18 C 2.192258 3.500170 0.000000 19 H 2.509523 4.125816 1.111032 0.000000 20 H 2.503370 4.138277 1.109802 1.767838 0.000000 21 C 3.542741 4.004224 1.543074 2.175944 2.177520 22 H 4.205288 4.752470 2.175936 2.268412 2.878209 23 H 4.205078 4.764284 2.177529 2.878556 2.274647 21 22 23 21 C 0.000000 22 H 1.111028 0.000000 23 H 1.109806 1.767838 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7516627 0.8066433 0.7795386 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2145042900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000368 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559050824568E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.40D-08 Max=6.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000370190 0.000000108 -0.000200933 2 1 -0.000037892 -0.000001109 -0.000019842 3 6 -0.000370328 -0.000000216 -0.000201012 4 1 -0.000037921 0.000001107 -0.000019852 5 8 -0.000348341 0.000004730 -0.000159496 6 8 -0.000348033 -0.000004788 -0.000159349 7 6 -0.000158673 -0.000000010 -0.000045264 8 1 -0.000005692 0.000000008 0.000009988 9 1 -0.000004291 -0.000000011 -0.000017209 10 6 0.000278159 0.000000088 0.000141682 11 6 0.000264655 -0.000000268 0.000130167 12 6 0.000264044 0.000000325 0.000129805 13 6 0.000277543 -0.000000038 0.000141234 14 1 0.000025444 0.000000116 0.000013078 15 1 0.000023493 0.000000161 0.000011853 16 1 0.000023366 -0.000000142 0.000011768 17 1 0.000025301 -0.000000102 0.000012995 18 6 0.000217986 0.000000515 0.000096664 19 1 0.000017524 -0.000000062 0.000003688 20 1 0.000014980 -0.000000332 0.000010376 21 6 0.000216900 -0.000000534 0.000095851 22 1 0.000017314 -0.000000035 0.000003357 23 1 0.000014654 0.000000490 0.000010452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370328 RMS 0.000129939 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 = 0.006656429 at pt 143 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 10.31441 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134053 0.672574 -1.373288 2 1 0 -0.669030 1.449511 -1.938247 3 6 0 -1.134115 -0.672862 -1.373172 4 1 0 -0.669182 -1.449941 -1.938009 5 8 0 -1.964853 -1.166903 -0.355459 6 8 0 -1.964753 1.166866 -0.355667 7 6 0 -2.483585 0.000066 0.348773 8 1 0 -3.576622 0.000106 0.257933 9 1 0 -2.072394 0.000139 1.367208 10 6 0 0.842818 -0.730708 1.540639 11 6 0 1.519924 -1.420920 0.611179 12 6 0 1.519961 1.421037 0.610671 13 6 0 0.842764 0.731175 1.540324 14 1 0 0.267162 -1.225221 2.319891 15 1 0 1.522085 -2.509558 0.593237 16 1 0 1.522050 2.509667 0.592265 17 1 0 0.266942 1.225982 2.319268 18 6 0 2.327369 0.771389 -0.473432 19 1 0 3.374542 1.133925 -0.393791 20 1 0 1.960491 1.137127 -1.454946 21 6 0 2.327031 -0.771680 -0.473394 22 1 0 3.374091 -1.134661 -0.394360 23 1 0 1.959405 -1.137318 -1.454670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067266 0.000000 3 C 1.345436 2.245013 0.000000 4 H 2.245013 2.899452 1.067265 0.000000 5 O 2.260504 3.321143 1.403545 2.064785 0.000000 6 O 1.403545 2.064787 2.260503 3.321142 2.333768 7 C 2.288885 3.259442 2.288885 3.259440 1.458370 8 H 3.013178 3.921488 3.013176 3.921480 2.082297 9 H 2.973713 3.872485 2.973715 3.872492 2.083538 10 C 3.790539 4.375121 3.521634 3.860625 3.415914 11 C 3.919747 4.419328 3.397229 3.360266 3.625270 12 C 3.397069 3.359981 3.919715 4.419347 4.446882 13 C 3.521416 3.860309 3.790492 4.375163 3.883221 14 H 4.382306 5.114918 3.988408 4.365427 3.484651 15 H 4.587837 5.184942 3.780954 3.511644 3.855059 16 H 3.780634 3.511162 4.587663 5.184813 5.154982 17 H 3.987984 4.364910 4.382087 5.114812 4.226224 18 C 3.577841 3.403519 3.857106 4.007320 4.711057 19 H 4.636775 4.339978 4.954963 5.041099 5.814156 20 H 3.130284 2.691755 3.585991 3.720410 4.682493 21 C 3.856784 4.006978 3.577555 3.403297 4.311656 22 H 4.954570 5.040671 4.636298 4.339391 5.339183 23 H 3.584943 3.719436 3.129254 2.690877 4.075407 6 7 8 9 10 6 O 0.000000 7 C 1.458370 0.000000 8 H 2.082296 1.096806 0.000000 9 H 2.083540 1.098311 1.869009 0.000000 10 C 3.883197 3.608259 4.659493 3.010428 0.000000 11 C 4.446841 4.256306 5.302724 3.936462 1.341178 12 C 3.625140 4.256304 5.302700 3.936536 2.439953 13 C 3.415663 3.608173 4.659395 3.010404 1.461884 14 H 4.226362 3.599062 4.530759 2.807603 1.087730 15 H 5.155050 4.733219 5.692772 4.451728 2.126800 16 H 3.854800 4.733128 5.692639 4.451775 3.443951 17 H 3.484140 3.598766 4.530437 2.807420 2.183239 18 C 4.311912 4.941279 5.998907 4.831222 2.918333 19 H 5.339532 6.012877 7.073116 5.835726 3.691680 20 H 4.076375 4.929109 5.906470 5.051876 3.702908 21 C 4.710757 4.941010 5.998635 4.830990 2.502178 22 H 5.813929 6.012672 7.072878 5.835674 3.211657 23 H 4.681462 4.928104 5.905450 5.050961 3.222418 11 12 13 14 15 11 C 0.000000 12 C 2.841956 0.000000 13 C 2.439953 1.341179 0.000000 14 H 2.127771 3.390225 2.183239 0.000000 15 H 1.088788 3.930634 3.443951 2.491121 0.000000 16 H 3.930633 1.088788 2.126800 4.302189 5.019225 17 H 3.390224 2.127770 1.087731 2.451204 4.302188 18 C 2.575765 1.499744 2.502176 4.004193 3.542721 19 H 3.313126 2.128578 3.211372 4.752416 4.204853 20 H 3.317615 2.131066 3.222693 4.764184 4.205420 21 C 1.499744 2.575765 2.918336 3.500172 2.192227 22 H 2.128612 3.313529 3.692149 4.126545 2.509107 23 H 2.131034 3.317216 3.702451 4.137479 2.503640 16 17 18 19 20 16 H 0.000000 17 H 2.491120 0.000000 18 C 2.192228 3.500170 0.000000 19 H 2.509322 4.126298 1.111011 0.000000 20 H 2.503432 4.137716 1.109835 1.767937 0.000000 21 C 3.542720 4.004196 1.543069 2.175993 2.177462 22 H 4.205308 4.752977 2.175984 2.268587 2.878216 23 H 4.204964 4.763636 2.177472 2.878649 2.274445 21 22 23 21 C 0.000000 22 H 1.111007 0.000000 23 H 1.109839 1.767937 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7489551 0.7994084 0.7733116 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7096027300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000364 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559800165655E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.14D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.44D-06 Max=1.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.98D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.31D-08 Max=6.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318215 0.000000119 -0.000171018 2 1 -0.000032886 -0.000001135 -0.000016621 3 6 -0.000318368 -0.000000233 -0.000171109 4 1 -0.000032919 0.000001134 -0.000016631 5 8 -0.000295860 0.000004486 -0.000135067 6 8 -0.000295514 -0.000004554 -0.000134892 7 6 -0.000136631 -0.000000017 -0.000040454 8 1 -0.000004233 0.000000007 0.000008015 9 1 -0.000004522 -0.000000012 -0.000015334 10 6 0.000237798 0.000000044 0.000120673 11 6 0.000225834 -0.000000225 0.000110453 12 6 0.000225068 0.000000289 0.000109999 13 6 0.000237013 0.000000017 0.000120099 14 1 0.000021728 0.000000084 0.000011073 15 1 0.000019959 0.000000147 0.000009999 16 1 0.000019799 -0.000000121 0.000009892 17 1 0.000021544 -0.000000065 0.000010969 18 6 0.000187860 0.000000461 0.000083326 19 1 0.000015071 -0.000000101 0.000003476 20 1 0.000013340 -0.000000240 0.000008871 21 6 0.000186432 -0.000000510 0.000082259 22 1 0.000014785 -0.000000024 0.000003044 23 1 0.000012917 0.000000449 0.000008978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318368 RMS 0.000111017 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 = 0.007283725 at pt 143 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 10.57231 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.147439 0.672574 -1.380715 2 1 0 -0.684741 1.449474 -1.947659 3 6 0 -1.147509 -0.672869 -1.380604 4 1 0 -0.684913 -1.449912 -1.947433 5 8 0 -1.974283 -1.166898 -0.359700 6 8 0 -1.974170 1.166859 -0.359901 7 6 0 -2.489505 0.000065 0.347152 8 1 0 -3.582974 0.000112 0.261809 9 1 0 -2.073099 0.000132 1.363494 10 6 0 0.852892 -0.730703 1.545700 11 6 0 1.529476 -1.420913 0.615871 12 6 0 1.529475 1.421033 0.615334 13 6 0 0.852796 0.731173 1.545355 14 1 0 0.278083 -1.225152 2.325613 15 1 0 1.532147 -2.509560 0.598280 16 1 0 1.532014 2.509672 0.597236 17 1 0 0.277754 1.225917 2.324910 18 6 0 2.335399 0.771388 -0.469852 19 1 0 3.382666 1.133953 -0.391872 20 1 0 1.966815 1.137089 -1.450774 21 6 0 2.334984 -0.771677 -0.469871 22 1 0 3.382114 -1.134794 -0.392718 23 1 0 1.965434 -1.137170 -1.450514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067281 0.000000 3 C 1.345443 2.245004 0.000000 4 H 2.245005 2.899387 1.067280 0.000000 5 O 2.260487 3.321135 1.403519 2.064816 0.000000 6 O 1.403518 2.064819 2.260487 3.321134 2.333757 7 C 2.288872 3.259466 2.288872 3.259464 1.458389 8 H 3.013623 3.922009 3.013621 3.921999 2.082324 9 H 2.973165 3.871933 2.973167 3.871941 2.083536 10 C 3.812403 4.395571 3.545166 3.883824 3.437111 11 C 3.941436 4.439996 3.422240 3.387460 3.645899 12 C 3.422027 3.387107 3.941375 4.440002 4.463675 13 C 3.544892 3.883442 3.812320 4.395594 3.901830 14 H 4.401176 5.132399 4.009162 4.385978 3.505346 15 H 4.606797 5.202918 3.803942 3.538201 3.874986 16 H 3.803510 3.537586 4.606545 5.202731 5.169817 17 H 4.008618 4.385342 4.400863 5.132222 4.243155 18 C 3.601332 3.430009 3.878917 4.029852 4.726779 19 H 4.659671 4.366214 4.976413 5.063727 5.830253 20 H 3.149485 2.715737 3.602760 3.737768 4.693724 21 C 3.878500 4.029405 3.600965 3.429719 4.328754 22 H 4.975899 5.063161 4.659054 4.365450 5.356595 23 H 3.601392 3.736484 3.148154 2.714604 4.088047 6 7 8 9 10 6 O 0.000000 7 C 1.458390 0.000000 8 H 2.082323 1.096794 0.000000 9 H 2.083538 1.098337 1.869073 0.000000 10 C 3.901837 3.625211 4.675401 3.021381 0.000000 11 C 4.463656 4.271252 5.318065 3.944218 1.341171 12 C 3.645712 4.271214 5.318001 3.944267 2.439941 13 C 3.436795 3.625077 4.675253 3.021317 1.461876 14 H 4.243389 3.615938 4.546243 2.820470 1.087727 15 H 5.169954 4.747102 5.707550 4.458913 2.126811 16 H 3.874608 4.746924 5.707321 4.458900 3.443955 17 H 3.504691 3.615517 4.545790 2.820174 2.183189 18 C 4.329073 4.954002 6.013097 4.836409 2.918314 19 H 5.357033 6.026131 7.087527 5.842280 3.692004 20 H 4.089285 4.938031 5.918261 5.053086 3.702476 21 C 4.726396 4.953666 6.012756 4.836125 2.502160 22 H 5.829963 6.025880 7.087233 5.842233 3.212121 23 H 4.692384 4.936739 5.916949 5.051915 3.221842 11 12 13 14 15 11 C 0.000000 12 C 2.841946 0.000000 13 C 2.439941 1.341171 0.000000 14 H 2.127798 3.390182 2.183188 0.000000 15 H 1.088793 3.930631 3.443955 2.491197 0.000000 16 H 3.930630 1.088792 2.126811 4.302156 5.019233 17 H 3.390182 2.127798 1.087727 2.451070 4.302156 18 C 2.575750 1.499728 2.502157 4.004166 3.542702 19 H 3.313186 2.128661 3.211748 4.752741 4.204761 20 H 3.317478 2.130891 3.222203 4.763728 4.205426 21 C 1.499729 2.575751 2.918317 3.500173 2.192198 22 H 2.128705 3.313714 3.692616 4.127045 2.508872 23 H 2.130848 3.316956 3.701878 4.136911 2.503747 16 17 18 19 20 16 H 0.000000 17 H 2.491195 0.000000 18 C 2.192199 3.500171 0.000000 19 H 2.509153 4.126723 1.110992 0.000000 20 H 2.503474 4.137222 1.109865 1.768027 0.000000 21 C 3.542700 4.004169 1.543064 2.176040 2.177408 22 H 4.205355 4.753474 2.176026 2.268748 2.878195 23 H 4.204830 4.763011 2.177422 2.878762 2.274260 21 22 23 21 C 0.000000 22 H 1.110986 0.000000 23 H 1.109871 1.768028 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7463201 0.7922551 0.7671264 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2082613608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000362 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560438172760E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.08D-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 -0.000271780 0.000000129 -0.000144435 2 1 -0.000028441 -0.000001176 -0.000013745 3 6 -0.000271963 -0.000000255 -0.000144555 4 1 -0.000028482 0.000001182 -0.000013756 5 8 -0.000248840 0.000004347 -0.000113443 6 8 -0.000248434 -0.000004432 -0.000113237 7 6 -0.000115657 -0.000000027 -0.000035253 8 1 -0.000002739 0.000000009 0.000006502 9 1 -0.000004474 -0.000000017 -0.000013738 10 6 0.000201106 0.000000018 0.000101606 11 6 0.000191041 -0.000000195 0.000092926 12 6 0.000190027 0.000000275 0.000092335 13 6 0.000200055 0.000000059 0.000100832 14 1 0.000018342 0.000000056 0.000009258 15 1 0.000016823 0.000000132 0.000008375 16 1 0.000016611 -0.000000099 0.000008232 17 1 0.000018090 -0.000000029 0.000009119 18 6 0.000161024 0.000000387 0.000071604 19 1 0.000012923 -0.000000138 0.000003325 20 1 0.000011878 -0.000000143 0.000007502 21 6 0.000159066 -0.000000481 0.000070150 22 1 0.000012519 -0.000000031 0.000002738 23 1 0.000011307 0.000000429 0.000007662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271963 RMS 0.000094032 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 = 0.008178945 at pt 191 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 10.83022 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.160907 0.672574 -1.388168 2 1 0 -0.700604 1.449440 -1.957133 3 6 0 -1.160989 -0.672876 -1.388064 4 1 0 -0.700806 -1.449888 -1.956925 5 8 0 -1.983656 -1.166896 -0.363878 6 8 0 -1.983526 1.166852 -0.364069 7 6 0 -2.495414 0.000064 0.345531 8 1 0 -3.589282 0.000120 0.265585 9 1 0 -2.073910 0.000122 1.359794 10 6 0 0.862928 -0.730697 1.550717 11 6 0 1.539010 -1.420906 0.620531 12 6 0 1.538948 1.421031 0.619948 13 6 0 0.862763 0.731173 1.550320 14 1 0 0.288934 -1.225085 2.331264 15 1 0 1.542165 -2.509561 0.603272 16 1 0 1.541873 2.509677 0.602108 17 1 0 0.288427 1.225857 2.330428 18 6 0 2.343540 0.771387 -0.466207 19 1 0 3.390901 1.133939 -0.389681 20 1 0 1.973465 1.137095 -1.446597 21 6 0 2.342995 -0.771673 -0.466321 22 1 0 3.390180 -1.134957 -0.390986 23 1 0 1.971592 -1.136994 -1.446363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067296 0.000000 3 C 1.345450 2.244998 0.000000 4 H 2.244999 2.899328 1.067295 0.000000 5 O 2.260472 3.321128 1.403493 2.064845 0.000000 6 O 1.403492 2.064848 2.260471 3.321127 2.333747 7 C 2.288862 3.259493 2.288862 3.259491 1.458408 8 H 3.013984 3.922431 3.013982 3.922419 2.082351 9 H 2.972720 3.871498 2.972722 3.871507 2.083536 10 C 3.834334 4.416179 3.568755 3.907180 3.458176 11 C 3.963216 4.460841 3.447317 3.414806 3.666436 12 C 3.447018 3.414344 3.963107 4.460824 4.480403 13 C 3.568387 3.906693 3.834192 4.416169 3.920322 14 H 4.420105 5.150011 4.029964 4.406664 3.525882 15 H 4.625843 5.221051 3.826993 3.564890 3.894810 16 H 3.826378 3.564059 4.625461 5.220768 5.184560 17 H 4.029224 4.405831 4.419635 5.149717 4.259919 18 C 3.625042 3.456794 3.900954 4.052697 4.742577 19 H 4.682819 4.392819 4.998105 5.086697 5.846398 20 H 3.169145 2.740228 3.619975 3.755614 4.705258 21 C 3.900382 4.052080 3.624538 3.456386 4.345872 22 H 4.997392 5.085905 4.681967 4.391755 5.373999 23 H 3.618077 3.753819 3.167313 2.738666 4.100811 6 7 8 9 10 6 O 0.000000 7 C 1.458408 0.000000 8 H 2.082350 1.096785 0.000000 9 H 2.083538 1.098361 1.869130 0.000000 10 C 3.920382 3.642107 4.691250 3.032419 0.000000 11 C 4.480422 4.286182 5.333356 3.952090 1.341164 12 C 3.666159 4.286086 5.333227 3.952100 2.439931 13 C 3.457754 3.641894 4.691022 3.032290 1.461870 14 H 4.260312 3.632729 4.561657 2.833358 1.087723 15 H 5.184810 4.760956 5.722262 4.466188 2.126822 16 H 3.894241 4.760638 5.721877 4.466076 3.443958 17 H 3.524991 3.632101 4.560990 2.832877 2.183141 18 C 4.346300 4.966824 6.027334 4.841797 2.918296 19 H 5.374589 6.039447 7.101963 5.848962 3.692243 20 H 4.102502 4.947266 5.930298 5.054679 3.702138 21 C 4.742058 4.966375 6.026878 4.841426 2.502143 22 H 5.846003 6.039118 7.101575 5.848924 3.212575 23 H 4.703406 4.945496 5.928501 5.053082 3.221288 11 12 13 14 15 11 C 0.000000 12 C 2.841937 0.000000 13 C 2.439931 1.341164 0.000000 14 H 2.127825 3.390142 2.183140 0.000000 15 H 1.088797 3.930629 3.443958 2.491269 0.000000 16 H 3.930627 1.088796 2.126822 4.302125 5.019238 17 H 3.390142 2.127824 1.087724 2.450943 4.302125 18 C 2.575737 1.499713 2.502139 4.004142 3.542684 19 H 3.313195 2.128733 3.212057 4.752971 4.204625 20 H 3.317399 2.130736 3.221792 4.763378 4.205482 21 C 1.499714 2.575737 2.918300 3.500175 2.192171 22 H 2.128794 3.313928 3.693094 4.127528 2.508634 23 H 2.130677 3.316672 3.701305 4.136370 2.503867 16 17 18 19 20 16 H 0.000000 17 H 2.491267 0.000000 18 C 2.192172 3.500172 0.000000 19 H 2.509025 4.127080 1.110975 0.000000 20 H 2.503487 4.136804 1.109893 1.768108 0.000000 21 C 3.542682 4.004145 1.543060 2.176083 2.177358 22 H 4.205452 4.753988 2.176065 2.268896 2.878127 23 H 4.204652 4.762380 2.177377 2.878915 2.274090 21 22 23 21 C 0.000000 22 H 1.110966 0.000000 23 H 1.109901 1.768110 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7437569 0.7851860 0.7609868 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7107131795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000361 0.000000 0.000169 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560976432601E-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=1.09D-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 -0.000230496 0.000000136 -0.000120871 2 1 -0.000024526 -0.000001241 -0.000011173 3 6 -0.000230730 -0.000000285 -0.000121035 4 1 -0.000024575 0.000001255 -0.000011181 5 8 -0.000206826 0.000004313 -0.000094399 6 8 -0.000206306 -0.000004427 -0.000094122 7 6 -0.000095877 -0.000000042 -0.000029915 8 1 -0.000001204 0.000000008 0.000005355 9 1 -0.000004233 -0.000000020 -0.000012426 10 6 0.000167968 0.000000014 0.000084448 11 6 0.000160038 -0.000000180 0.000077445 12 6 0.000158604 0.000000284 0.000076617 13 6 0.000166472 0.000000085 0.000083344 14 1 0.000015282 0.000000036 0.000007633 15 1 0.000014060 0.000000123 0.000006963 16 1 0.000013760 -0.000000073 0.000006763 17 1 0.000014921 0.000000006 0.000007437 18 6 0.000137280 0.000000287 0.000061404 19 1 0.000011073 -0.000000181 0.000003250 20 1 0.000010607 -0.000000026 0.000006251 21 6 0.000134451 -0.000000454 0.000059307 22 1 0.000010472 -0.000000059 0.000002407 23 1 0.000009788 0.000000441 0.000006498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230730 RMS 0.000078847 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 = 0.009474238 at pt 192 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 11.08812 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.174489 0.672573 -1.395673 2 1 0 -0.716674 1.449407 -1.966713 3 6 0 -1.174589 -0.672884 -1.395580 4 1 0 -0.716926 -1.449868 -1.966538 5 8 0 -1.992959 -1.166895 -0.367988 6 8 0 -1.992801 1.166845 -0.368162 7 6 0 -2.501248 0.000061 0.343953 8 1 0 -3.595489 0.000132 0.269384 9 1 0 -2.074690 0.000106 1.356123 10 6 0 0.872900 -0.730689 1.555672 11 6 0 1.548530 -1.420898 0.625166 12 6 0 1.548361 1.421030 0.624502 13 6 0 0.872614 0.731175 1.555185 14 1 0 0.299688 -1.225020 2.336825 15 1 0 1.552165 -2.509560 0.608235 16 1 0 1.551591 2.509682 0.606860 17 1 0 0.298862 1.225803 2.335753 18 6 0 2.351842 0.771388 -0.462459 19 1 0 3.399302 1.133848 -0.387078 20 1 0 1.980587 1.137179 -1.442400 21 6 0 2.351063 -0.771668 -0.462743 22 1 0 3.398275 -1.135184 -0.389206 23 1 0 1.977833 -1.136754 -1.442212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067311 0.000000 3 C 1.345457 2.244994 0.000000 4 H 2.244996 2.899276 1.067310 0.000000 5 O 2.260458 3.321123 1.403468 2.064871 0.000000 6 O 1.403467 2.064875 2.260457 3.321122 2.333740 7 C 2.288855 3.259522 2.288855 3.259519 1.458425 8 H 3.014272 3.922767 3.014269 3.922750 2.082378 9 H 2.972365 3.871166 2.972368 3.871178 2.083538 10 C 3.856342 4.436976 3.592414 3.930741 3.479064 11 C 3.985127 4.481924 3.472509 3.442392 3.686871 12 C 3.472061 3.441742 3.984930 4.481860 4.497037 13 C 3.591883 3.930071 3.856091 4.436904 3.938625 14 H 4.439098 5.167784 4.050827 4.427527 3.546213 15 H 4.645025 5.239410 3.850174 3.591821 3.914545 16 H 3.849236 3.590611 4.644411 5.238949 5.199171 17 H 4.049737 4.426345 4.438347 5.167277 4.276408 18 C 3.649063 3.484004 3.923309 4.075975 4.758483 19 H 4.706336 4.419964 5.020143 5.110148 5.862615 20 H 3.189443 2.765431 3.637809 3.774137 4.717222 21 C 3.922462 4.075060 3.648310 3.483376 4.362993 22 H 5.019076 5.108957 4.705060 4.418357 5.391368 23 H 3.634963 3.771432 3.186709 2.763093 4.113642 6 7 8 9 10 6 O 0.000000 7 C 1.458427 0.000000 8 H 2.082377 1.096779 0.000000 9 H 2.083541 1.098381 1.869180 0.000000 10 C 3.938783 3.658843 4.706924 3.043381 0.000000 11 C 4.497126 4.301036 5.348537 3.959959 1.341159 12 C 3.686438 4.300837 5.348295 3.959899 2.439922 13 C 3.478458 3.658491 4.706554 3.043138 1.461864 14 H 4.277087 3.649330 4.576868 2.846117 1.087720 15 H 5.199624 4.774746 5.736874 4.473459 2.126834 16 H 3.913642 4.774183 5.736216 4.473174 3.443961 17 H 3.544905 3.648333 4.575820 2.845305 2.183096 18 C 4.363623 4.979732 6.041621 4.847299 2.918280 19 H 5.392237 6.052798 7.116415 5.855656 3.692354 20 H 4.116148 4.956908 5.942702 5.056673 3.701936 21 C 4.757724 4.979081 6.040958 4.846772 2.502128 22 H 5.862037 6.052328 7.115857 5.855630 3.213049 23 H 4.714455 4.954281 5.940033 5.054312 3.220726 11 12 13 14 15 11 C 0.000000 12 C 2.841928 0.000000 13 C 2.439921 1.341159 0.000000 14 H 2.127851 3.390105 2.183094 0.000000 15 H 1.088800 3.930626 3.443961 2.491338 0.000000 16 H 3.930623 1.088800 2.126833 4.302097 5.019242 17 H 3.390104 2.127850 1.087720 2.450823 4.302096 18 C 2.575724 1.499700 2.502123 4.004119 3.542667 19 H 3.313113 2.128790 3.212271 4.753052 4.204401 20 H 3.317417 2.130603 3.221484 4.763186 4.205634 21 C 1.499701 2.575724 2.918285 3.500178 2.192146 22 H 2.128882 3.314213 3.693632 4.128020 2.508370 23 H 2.130514 3.316324 3.700683 4.135829 2.504022 16 17 18 19 20 16 H 0.000000 17 H 2.491335 0.000000 18 C 2.192147 3.500173 0.000000 19 H 2.508957 4.127347 1.110960 0.000000 20 H 2.503450 4.136483 1.109918 1.768182 0.000000 21 C 3.542663 4.004124 1.543056 2.176125 2.177310 22 H 4.205643 4.754579 2.176098 2.269033 2.877966 23 H 4.204387 4.761685 2.177338 2.879151 2.273934 21 22 23 21 C 0.000000 22 H 1.110947 0.000000 23 H 1.109931 1.768185 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7412641 0.7782052 0.7548980 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.2172877445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000360 0.000000 0.000167 Rot= 1.000000 -0.000001 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561425731468E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-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 -0.000194007 0.000000137 -0.000100022 2 1 -0.000021114 -0.000001336 -0.000008853 3 6 -0.000194320 -0.000000327 -0.000100264 4 1 -0.000021183 0.000001369 -0.000008861 5 8 -0.000169403 0.000004402 -0.000077736 6 8 -0.000168684 -0.000004568 -0.000077351 7 6 -0.000077350 -0.000000072 -0.000024645 8 1 0.000000399 0.000000010 0.000004503 9 1 -0.000003870 -0.000000030 -0.000011419 10 6 0.000138325 0.000000039 0.000069214 11 6 0.000132633 -0.000000173 0.000063902 12 6 0.000130437 0.000000322 0.000062644 13 6 0.000136039 0.000000105 0.000067513 14 1 0.000012563 0.000000024 0.000006205 15 1 0.000011659 0.000000119 0.000005759 16 1 0.000011199 -0.000000045 0.000005453 17 1 0.000012002 0.000000040 0.000005910 18 6 0.000116554 0.000000148 0.000052703 19 1 0.000009524 -0.000000252 0.000003297 20 1 0.000009564 0.000000131 0.000005099 21 6 0.000112157 -0.000000441 0.000049457 22 1 0.000008572 -0.000000118 0.000001991 23 1 0.000008303 0.000000514 0.000005501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194320 RMS 0.000065339 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 = 0.011401945 at pt 288 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 11.34601 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188223 0.672568 -1.403264 2 1 0 -0.733026 1.449374 -1.976462 3 6 0 -1.188355 -0.672896 -1.403194 4 1 0 -0.733366 -1.449856 -1.976345 5 8 0 -2.002171 -1.166898 -0.372021 6 8 0 -2.001965 1.166836 -0.372162 7 6 0 -2.506918 0.000055 0.342476 8 1 0 -3.601513 0.000151 0.273358 9 1 0 -2.075260 0.000075 1.352503 10 6 0 0.882787 -0.730677 1.560558 11 6 0 1.558051 -1.420887 0.629793 12 6 0 1.557673 1.421031 0.628968 13 6 0 0.882262 0.731181 1.559893 14 1 0 0.310349 -1.224952 2.342307 15 1 0 1.562210 -2.509557 0.613224 16 1 0 1.561084 2.509688 0.611431 17 1 0 0.308894 1.225759 2.340770 18 6 0 2.360394 0.771389 -0.458536 19 1 0 3.407975 1.133593 -0.383780 20 1 0 1.988478 1.137428 -1.438158 21 6 0 2.359151 -0.771663 -0.459159 22 1 0 3.406341 -1.135563 -0.387537 23 1 0 1.983978 -1.136361 -1.438063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067327 0.000000 3 C 1.345464 2.244992 0.000000 4 H 2.244994 2.899230 1.067326 0.000000 5 O 2.260445 3.321120 1.403443 2.064894 0.000000 6 O 1.403442 2.064900 2.260443 3.321117 2.333734 7 C 2.288851 3.259553 2.288850 3.259549 1.458443 8 H 3.014494 3.923028 3.014490 3.923002 2.082405 9 H 2.972092 3.870925 2.972096 3.870944 2.083543 10 C 3.878456 4.458024 3.616185 3.954599 3.499733 11 C 4.007231 4.503331 3.497896 3.470359 3.707199 12 C 3.497158 3.469347 4.006855 4.503167 4.513518 13 C 3.615335 3.953576 3.877986 4.457820 3.956634 14 H 4.458207 5.185790 4.071813 4.448672 3.566328 15 H 4.664443 5.258109 3.873613 3.619186 3.934241 16 H 3.872041 3.617236 4.663365 5.257288 5.213564 17 H 4.070033 4.446806 4.456895 5.184853 4.292443 18 C 3.673549 3.511839 3.946133 4.099882 4.774560 19 H 4.730426 4.447948 5.042704 5.134314 5.878952 20 H 3.210723 2.791713 3.656605 3.793694 4.729888 21 C 3.944744 4.098386 3.672296 3.510764 4.380061 22 H 5.040938 5.132342 4.728303 4.445252 5.408625 23 H 3.651889 3.789196 3.206199 2.787828 4.126350 6 7 8 9 10 6 O 0.000000 7 C 1.458445 0.000000 8 H 2.082403 1.096775 0.000000 9 H 2.083547 1.098400 1.869224 0.000000 10 C 3.956988 3.675295 4.722281 3.054068 0.000000 11 C 4.513750 4.315739 5.363534 3.967669 1.341154 12 C 3.706467 4.315339 5.363074 3.967471 2.439914 13 C 3.498770 3.674669 4.721633 3.053599 1.461859 14 H 4.293692 3.665646 4.591742 2.858590 1.087716 15 H 5.214421 4.788450 5.751363 4.480622 2.126845 16 H 3.932687 4.787404 5.750172 4.479994 3.443965 17 H 3.564202 3.663922 4.589944 2.857126 2.183055 18 C 4.381098 4.992725 6.055973 4.852816 2.918264 19 H 5.410055 6.066161 7.130880 5.862202 3.692225 20 H 4.130477 4.967178 5.955727 5.059182 3.701981 21 C 4.773330 4.991672 6.054898 4.851979 2.502116 22 H 5.878014 6.065408 7.129982 5.862198 3.213616 23 H 4.725314 4.962852 5.951330 5.055310 3.220082 11 12 13 14 15 11 C 0.000000 12 C 2.841918 0.000000 13 C 2.439913 1.341154 0.000000 14 H 2.127876 3.390071 2.183052 0.000000 15 H 1.088804 3.930622 3.443965 2.491404 0.000000 16 H 3.930619 1.088803 2.126844 4.302070 5.019245 17 H 3.390069 2.127874 1.087716 2.450712 4.302069 18 C 2.575711 1.499687 2.502108 4.004097 3.542651 19 H 3.312841 2.128825 3.212324 4.752849 4.203975 20 H 3.317629 2.130500 3.221344 4.763284 4.205992 21 C 1.499689 2.575712 2.918272 3.500182 2.192121 22 H 2.128977 3.314669 3.694346 4.128584 2.508027 23 H 2.130352 3.315811 3.699896 4.135225 2.504264 16 17 18 19 20 16 H 0.000000 17 H 2.491398 0.000000 18 C 2.192124 3.500174 0.000000 19 H 2.509002 4.127465 1.110948 0.000000 20 H 2.503313 4.136314 1.109939 1.768248 0.000000 21 C 3.542645 4.004104 1.543053 2.176169 2.177261 22 H 4.206039 4.755384 2.176123 2.269160 2.877608 23 H 4.203919 4.760787 2.177309 2.879578 2.273793 21 22 23 21 C 0.000000 22 H 1.110927 0.000000 23 H 1.109961 1.768254 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388388 0.7713199 0.7488685 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7285261551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000360 0.000000 0.000166 Rot= 1.000000 -0.000001 -0.000025 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561796155453E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-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 -0.000162001 0.000000128 -0.000081589 2 1 -0.000018194 -0.000001473 -0.000006739 3 6 -0.000162479 -0.000000399 -0.000081972 4 1 -0.000018293 0.000001544 -0.000006735 5 8 -0.000136206 0.000004641 -0.000063355 6 8 -0.000135106 -0.000004908 -0.000062735 7 6 -0.000060070 -0.000000125 -0.000019622 8 1 0.000002132 0.000000010 0.000003886 9 1 -0.000003455 -0.000000047 -0.000010770 10 6 0.000112272 0.000000110 0.000056021 11 6 0.000108794 -0.000000164 0.000052266 12 6 0.000105099 0.000000386 0.000050142 13 6 0.000108371 0.000000125 0.000053124 14 1 0.000010228 0.000000032 0.000005002 15 1 0.000009637 0.000000140 0.000004776 16 1 0.000008857 -0.000000007 0.000004253 17 1 0.000009282 0.000000076 0.000004493 18 6 0.000099044 -0.000000064 0.000045677 19 1 0.000008286 -0.000000409 0.000003582 20 1 0.000008887 0.000000371 0.000004058 21 6 0.000091528 -0.000000474 0.000040136 22 1 0.000006658 -0.000000222 0.000001357 23 1 0.000006729 0.000000729 0.000004745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162479 RMS 0.000053404 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 = 0.014401477 at pt 385 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 11.60391 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001296 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571915 0.706624 -0.948659 2 1 0 -0.272097 1.407396 -1.706732 3 6 0 -0.571854 -0.706801 -0.948439 4 1 0 -0.271795 -1.407807 -1.706190 5 8 0 -1.711243 -1.163854 -0.248596 6 8 0 -1.711286 1.163824 -0.248867 7 6 0 -2.365112 0.000038 0.323652 8 1 0 -3.410757 -0.000019 -0.008769 9 1 0 -2.199220 0.000170 1.408928 10 6 0 0.636568 -0.698098 1.451598 11 6 0 1.015892 -1.352730 0.274388 12 6 0 1.016087 1.352804 0.273990 13 6 0 0.636674 0.698594 1.451408 14 1 0 0.186721 -1.251550 2.270630 15 1 0 0.872328 -2.428977 0.185161 16 1 0 0.872733 2.429056 0.184448 17 1 0 0.186875 1.252343 2.270261 18 6 0 2.119753 0.771214 -0.578248 19 1 0 3.090982 1.137423 -0.183080 20 1 0 2.060631 1.156398 -1.613303 21 6 0 2.119495 -0.771568 -0.578218 22 1 0 3.090757 -1.138106 -0.183463 23 1 0 2.059824 -1.156765 -1.613246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075011 0.000000 3 C 1.413425 2.265987 0.000000 4 H 2.265996 2.815203 1.075002 0.000000 5 O 2.299314 3.287648 1.413111 2.063033 0.000000 6 O 1.413120 2.062998 2.299336 3.287736 2.327678 7 C 2.309458 3.237874 2.309461 3.237941 1.452466 8 H 3.072745 3.836024 3.072765 3.836168 2.073734 9 H 2.950494 3.924465 2.950475 3.924452 2.083376 10 C 3.032311 3.903054 2.687106 3.361612 2.935951 11 C 2.873658 3.633463 2.105580 2.363019 2.783245 12 C 2.105746 2.363400 2.873650 3.633279 3.747664 13 C 2.687205 3.361862 3.032316 3.902904 3.445495 14 H 3.843669 4.806238 3.351805 4.006214 3.155386 15 H 3.633645 4.427949 2.517261 2.434957 2.909214 16 H 2.517481 2.435362 3.633713 4.427863 4.446736 17 H 3.351867 4.006391 3.843689 4.806135 3.973097 18 C 2.717802 2.720138 3.092947 3.426351 4.304613 19 H 3.766764 3.701986 4.171727 4.484007 5.325554 20 H 2.752152 2.348052 3.292952 3.467561 4.633900 21 C 3.092889 3.426536 2.717466 2.719446 3.864854 22 H 4.171776 4.484275 3.766422 3.701107 4.802511 23 H 3.292406 3.467206 2.751393 2.346935 4.010395 6 7 8 9 10 6 O 0.000000 7 C 1.452468 0.000000 8 H 2.073735 1.097213 0.000000 9 H 2.083376 1.097882 1.864855 0.000000 10 C 3.445396 3.281729 4.358994 2.920804 0.000000 11 C 3.747577 3.641922 4.637372 3.668032 1.399376 12 C 2.783461 3.642108 4.637567 3.668229 2.395202 13 C 2.936033 3.281849 4.359113 2.920941 1.396692 14 H 3.972949 3.445149 4.438900 2.828789 1.086041 15 H 4.446534 4.049730 4.927704 4.102776 2.157635 16 H 2.909592 4.050080 4.928085 4.103137 3.382386 17 H 3.155448 3.445314 4.439069 2.829007 2.162557 18 C 3.865164 4.639197 5.612989 4.816316 2.911871 19 H 4.802791 5.596372 6.602784 5.640396 3.473536 20 H 4.011121 4.967511 5.817896 5.349493 3.854962 21 C 4.304544 4.639014 5.612775 4.816184 2.514880 22 H 5.325672 5.596343 6.602685 5.640500 2.981623 23 H 4.633350 4.966873 5.817186 5.348971 3.410176 11 12 13 14 15 11 C 0.000000 12 C 2.705534 0.000000 13 C 2.395226 1.399378 0.000000 14 H 2.163965 3.384831 2.162555 0.000000 15 H 1.089440 3.785555 3.382398 2.491099 0.000000 16 H 3.785563 1.089443 2.157640 4.285980 4.858033 17 H 3.384846 2.163974 1.086038 2.503893 4.285978 18 C 2.540991 1.510839 2.514816 3.993031 3.518534 19 H 3.273551 2.135531 2.981233 4.490280 4.216305 20 H 3.309166 2.165992 3.410233 4.939098 4.183473 21 C 1.510836 2.541009 2.911961 3.475908 2.210243 22 H 2.135593 3.273859 3.474017 3.803797 2.593002 23 H 2.165955 3.308925 3.854843 4.313003 2.502586 16 17 18 19 20 16 H 0.000000 17 H 2.491118 0.000000 18 C 2.210250 3.475846 0.000000 19 H 2.593072 3.803410 1.110654 0.000000 20 H 2.502533 4.313031 1.105984 1.762816 0.000000 21 C 3.518533 3.993128 1.542783 2.178111 2.189046 22 H 4.216591 4.490829 2.178121 2.275529 2.893156 23 H 4.183181 4.938964 2.189045 2.893434 2.313163 21 22 23 21 C 0.000000 22 H 1.110645 0.000000 23 H 1.105993 1.762797 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9574836 1.0844730 0.9968364 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3032044798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= -0.012763 -0.000003 -0.007450 Rot= 0.999999 0.000006 0.001650 -0.000003 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736707666448E-02 A.U. after 18 cycles NFock= 17 Conv=0.30D-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=5.74D-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 0.010709110 0.007300518 0.009116335 2 1 -0.001144743 -0.000730706 -0.000900600 3 6 0.010699011 -0.007291163 0.009123219 4 1 -0.001160882 0.000728833 -0.000916422 5 8 -0.000030228 0.000480145 -0.000688633 6 8 -0.000020620 -0.000488587 -0.000690874 7 6 0.000654099 0.000001509 -0.000324141 8 1 0.000063321 -0.000000621 -0.000045301 9 1 0.000006498 0.000000114 -0.000017600 10 6 -0.001360566 0.005093709 0.003345880 11 6 -0.010141261 0.002754024 -0.011308410 12 6 -0.010136954 -0.002751305 -0.011302798 13 6 -0.001371751 -0.005093717 0.003335222 14 1 0.000799765 -0.000161369 0.000280971 15 1 -0.000009338 0.000072337 0.000067509 16 1 -0.000015326 -0.000077904 0.000061682 17 1 0.000799762 0.000161602 0.000281686 18 6 0.000687743 0.000110175 0.000138047 19 1 -0.000087768 0.000050092 0.000175178 20 1 0.000223566 -0.000029491 -0.000024101 21 6 0.000696414 -0.000108053 0.000137937 22 1 -0.000088598 -0.000049831 0.000179823 23 1 0.000228747 0.000029689 -0.000024610 ------------------------------------------------------------------- Cartesian Forces: Max 0.011308410 RMS 0.003931185 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 = 0.000015365 at pt 45 Maximum DWI gradient std dev = 0.025621312 at pt 33 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 0.25789 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559459 0.714786 -0.937816 2 1 0 -0.287453 1.399651 -1.722240 3 6 0 -0.559409 -0.714962 -0.937596 4 1 0 -0.287325 -1.400038 -1.721826 5 8 0 -1.711316 -1.163442 -0.249194 6 8 0 -1.711350 1.163408 -0.249468 7 6 0 -2.364316 0.000039 0.323266 8 1 0 -3.409940 -0.000020 -0.009406 9 1 0 -2.199132 0.000172 1.408683 10 6 0 0.635035 -0.692232 1.455375 11 6 0 1.003939 -1.349424 0.261297 12 6 0 1.004139 1.349498 0.260906 13 6 0 0.635128 0.692729 1.455177 14 1 0 0.197818 -1.254266 2.275181 15 1 0 0.872518 -2.428502 0.186274 16 1 0 0.872861 2.428561 0.185510 17 1 0 0.197966 1.255058 2.274809 18 6 0 2.120616 0.771345 -0.578066 19 1 0 3.089958 1.138159 -0.180766 20 1 0 2.063748 1.155885 -1.613832 21 6 0 2.120367 -0.771697 -0.578033 22 1 0 3.089728 -1.138831 -0.181093 23 1 0 2.063002 -1.156256 -1.613772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076265 0.000000 3 C 1.429748 2.271830 0.000000 4 H 2.271830 2.799689 1.076279 0.000000 5 O 2.308402 3.281265 1.414894 2.062129 0.000000 6 O 1.414898 2.062123 2.308411 3.281302 2.326850 7 C 2.314887 3.233631 2.314884 3.233653 1.451829 8 H 3.081905 3.826592 3.081916 3.826638 2.072769 9 H 2.950468 3.926288 2.950447 3.926282 2.083391 10 C 3.022231 3.914613 2.674607 3.383244 2.938189 11 C 2.853603 3.627606 2.069769 2.367003 2.769080 12 C 2.069935 2.367191 2.853608 3.627541 3.734805 13 C 2.674685 3.383323 3.022229 3.914581 3.443261 14 H 3.843694 4.822669 3.344574 4.028980 3.166309 15 H 3.632409 4.432010 2.499944 2.458418 2.909675 16 H 2.500085 2.458556 3.632423 4.431945 4.446282 17 H 3.344630 4.029012 3.843714 4.822669 3.983101 18 C 2.704703 2.739105 3.085595 3.438207 4.305259 19 H 3.751081 3.721750 4.162298 4.497038 5.324874 20 H 2.744591 2.366288 3.292159 3.474471 4.636014 21 C 3.085537 3.438249 2.704385 2.738623 3.865669 22 H 4.162341 4.497151 3.750754 3.721098 4.801590 23 H 3.291658 3.474056 2.743901 2.365405 4.013428 6 7 8 9 10 6 O 0.000000 7 C 1.451832 0.000000 8 H 2.072777 1.097270 0.000000 9 H 2.083390 1.097915 1.864681 0.000000 10 C 3.443169 3.279789 4.357358 2.917894 0.000000 11 C 3.734702 3.629054 4.623473 3.660269 1.412024 12 C 2.769294 3.629245 4.623674 3.660467 2.394088 13 C 2.938250 3.279894 4.357463 2.918017 1.384961 14 H 3.982954 3.456557 4.450662 2.840739 1.085874 15 H 4.446129 4.048910 4.926993 4.102167 2.163711 16 H 2.909976 4.049199 4.927310 4.102482 3.377642 17 H 3.166364 3.456716 4.450826 2.840949 2.157416 18 C 3.865960 4.639173 5.612969 4.816855 2.912711 19 H 4.801866 5.594504 6.601022 5.638780 3.471878 20 H 4.014088 4.969515 5.819928 5.351954 3.857044 21 C 4.305187 4.638997 5.612764 4.816730 2.519379 22 H 5.324971 5.594461 6.600913 5.638860 2.983788 23 H 4.635504 4.968931 5.819276 5.351481 3.416734 11 12 13 14 15 11 C 0.000000 12 C 2.698922 0.000000 13 C 2.394109 1.412019 0.000000 14 H 2.171317 3.389254 2.157414 0.000000 15 H 1.089638 3.781029 3.377654 2.489494 0.000000 16 H 3.781018 1.089631 2.163720 4.287846 4.857063 17 H 3.389270 2.171322 1.085874 2.509324 4.287845 18 C 2.539519 1.511507 2.519311 3.992652 3.518662 19 H 3.276426 2.142517 2.983439 4.485516 4.215784 20 H 3.303918 2.162151 3.416765 4.941148 4.184166 21 C 1.511507 2.539537 2.912802 3.474176 2.210497 22 H 2.142562 3.276709 3.472326 3.796017 2.591183 23 H 2.162132 3.303696 3.856944 4.314218 2.505201 16 17 18 19 20 16 H 0.000000 17 H 2.489530 0.000000 18 C 2.210499 3.474112 0.000000 19 H 2.591296 3.795673 1.109966 0.000000 20 H 2.505104 4.314221 1.106308 1.762696 0.000000 21 C 3.518653 3.992751 1.543041 2.178412 2.188985 22 H 4.216062 4.486027 2.178425 2.276990 2.893285 23 H 4.183869 4.941038 2.188984 2.893525 2.312141 21 22 23 21 C 0.000000 22 H 1.109959 0.000000 23 H 1.106315 1.762680 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9604816 1.0870929 0.9990271 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4182567140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112010926109E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.12D-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=4.92D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.66D-08 Max=9.97D-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 0.021903288 0.014010120 0.018818697 2 1 -0.002279864 -0.001351500 -0.001986932 3 6 0.021896845 -0.014011222 0.018818621 4 1 -0.002288232 0.001354358 -0.001990767 5 8 -0.000059424 0.000990811 -0.001415237 6 8 -0.000048346 -0.000994297 -0.001418642 7 6 0.001483711 -0.000000037 -0.000692187 8 1 0.000130325 0.000000232 -0.000097821 9 1 0.000017460 0.000000162 -0.000032587 10 6 -0.002600704 0.008977191 0.006244191 11 6 -0.021200792 0.005906642 -0.022598279 12 6 -0.021196337 -0.005909393 -0.022590142 13 6 -0.002609316 -0.008975724 0.006242487 14 1 0.001691153 -0.000392498 0.000634668 15 1 0.000002947 0.000135004 0.000149677 16 1 0.000000280 -0.000134934 0.000147904 17 1 0.001690666 0.000392353 0.000634401 18 6 0.001427359 0.000199395 0.000263164 19 1 -0.000189152 0.000130375 0.000378594 20 1 0.000489486 -0.000086987 -0.000079013 21 6 0.001434833 -0.000197432 0.000266204 22 1 -0.000189176 -0.000129166 0.000381726 23 1 0.000492990 0.000086546 -0.000078727 ------------------------------------------------------------------- Cartesian Forces: Max 0.022598279 RMS 0.007935605 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 = 0.000013089 at pt 13 Maximum DWI gradient std dev = 0.010874063 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 0.51573 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.546829 0.722748 -0.926889 2 1 0 -0.302617 1.391044 -1.736574 3 6 0 -0.546783 -0.722924 -0.926668 4 1 0 -0.302528 -1.391424 -1.736186 5 8 0 -1.711327 -1.163004 -0.249803 6 8 0 -1.711356 1.162968 -0.250078 7 6 0 -2.363423 0.000039 0.322865 8 1 0 -3.409022 -0.000019 -0.010102 9 1 0 -2.199002 0.000173 1.408455 10 6 0 0.633558 -0.687206 1.458920 11 6 0 0.991626 -1.346015 0.248273 12 6 0 0.991828 1.346088 0.247885 13 6 0 0.633647 0.687703 1.458722 14 1 0 0.209561 -1.257203 2.279809 15 1 0 0.872564 -2.427804 0.187240 16 1 0 0.872894 2.427862 0.186468 17 1 0 0.209707 1.257995 2.279435 18 6 0 2.121412 0.771449 -0.577910 19 1 0 3.088578 1.139133 -0.178061 20 1 0 2.067171 1.155254 -1.614406 21 6 0 2.121167 -0.771800 -0.577875 22 1 0 3.088348 -1.139797 -0.178370 23 1 0 2.066445 -1.155627 -1.614345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077890 0.000000 3 C 1.445672 2.276933 0.000000 4 H 2.276921 2.782468 1.077902 0.000000 5 O 2.317447 3.273853 1.417032 2.060637 0.000000 6 O 1.417035 2.060639 2.317454 3.273871 2.325972 7 C 2.320390 3.228483 2.320386 3.228490 1.451153 8 H 3.091122 3.816478 3.091132 3.816500 2.071752 9 H 2.950529 3.927086 2.950508 3.927076 2.083417 10 C 3.012204 3.925141 2.661862 3.403069 2.940170 11 C 2.833308 3.620245 2.033575 2.369593 2.754547 12 C 2.033744 2.369745 2.833321 3.620203 3.721597 13 C 2.661934 3.403116 3.012203 3.925128 3.441377 14 H 3.843858 4.838065 3.337514 4.050736 3.177675 15 H 3.630695 4.434604 2.482328 2.480825 2.909849 16 H 2.482457 2.480910 3.630703 4.434542 4.445543 17 H 3.337566 4.050742 3.843880 4.838080 3.993576 18 C 2.691407 2.757231 3.077994 3.448928 4.305769 19 H 3.735011 3.740672 4.152531 4.508999 5.323915 20 H 2.737287 2.384622 3.291396 3.480786 4.638266 21 C 3.077936 3.448943 2.691097 2.756795 3.866353 22 H 4.152574 4.509080 3.734690 3.740073 4.800263 23 H 3.290911 3.480364 2.736620 2.383795 4.016664 6 7 8 9 10 6 O 0.000000 7 C 1.451158 0.000000 8 H 2.071761 1.097334 0.000000 9 H 2.083417 1.097971 1.864525 0.000000 10 C 3.441285 3.277929 4.355766 2.915207 0.000000 11 C 3.721487 3.615768 4.609139 3.652171 1.424047 12 C 2.754761 3.615962 4.609342 3.652370 2.393585 13 C 2.940223 3.278030 4.355866 2.915325 1.374910 14 H 3.993430 3.468506 4.462997 2.853319 1.085600 15 H 4.445395 4.047768 4.925958 4.101336 2.168865 16 H 2.910134 4.048047 4.926261 4.101643 3.373436 17 H 3.177727 3.468662 4.463157 2.853524 2.153300 18 C 3.866636 4.638989 5.612777 4.817312 2.913771 19 H 4.800533 5.592207 6.598839 5.636734 3.470209 20 H 4.017302 4.971691 5.822124 5.354637 3.859435 21 C 4.305695 4.638817 5.612575 4.817189 2.523623 22 H 5.324005 5.592162 6.598729 5.636809 2.985223 23 H 4.637768 4.971125 5.821491 5.354179 3.423089 11 12 13 14 15 11 C 0.000000 12 C 2.692103 0.000000 13 C 2.393606 1.424040 0.000000 14 H 2.178681 3.393785 2.153298 0.000000 15 H 1.090031 3.776263 3.373445 2.487714 0.000000 16 H 3.776250 1.090024 2.168876 4.289731 4.855666 17 H 3.393801 2.178685 1.085600 2.515198 4.289729 18 C 2.538237 1.512650 2.523555 3.992137 3.518564 19 H 3.279471 2.149563 2.984884 4.480211 4.215116 20 H 3.298896 2.158914 3.423114 4.943235 4.184653 21 C 1.512649 2.538254 2.913863 3.472206 2.210603 22 H 2.149603 3.279743 3.470647 3.787327 2.588886 23 H 2.158895 3.298679 3.859342 4.315410 2.507887 16 17 18 19 20 16 H 0.000000 17 H 2.487753 0.000000 18 C 2.210606 3.472141 0.000000 19 H 2.589007 3.786993 1.109270 0.000000 20 H 2.507783 4.315406 1.106604 1.762560 0.000000 21 C 3.518557 3.992239 1.543248 2.178852 2.188800 22 H 4.215392 4.480713 2.178866 2.278930 2.893486 23 H 4.184362 4.943134 2.188799 2.893716 2.310881 21 22 23 21 C 0.000000 22 H 1.109263 0.000000 23 H 1.106611 1.762544 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9635078 1.0898114 1.0012485 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5445535739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= -0.000018 0.000000 -0.000153 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173259493220E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.94D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.55D-04 Max=5.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.90D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.35D-06 Max=7.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=2.81D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.69D-08 Max=4.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 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 0.030730078 0.018564295 0.026394205 2 1 -0.003033565 -0.001938855 -0.002578368 3 6 0.030722858 -0.018563889 0.026396760 4 1 -0.003039219 0.001939802 -0.002582255 5 8 0.000141025 0.001448418 -0.001979614 6 8 0.000152700 -0.001451332 -0.001982824 7 6 0.002317990 0.000000085 -0.001010254 8 1 0.000198311 0.000000354 -0.000148051 9 1 0.000029877 0.000000147 -0.000045186 10 6 -0.003399391 0.010452592 0.007911254 11 6 -0.030324752 0.008573966 -0.031000349 12 6 -0.030320599 -0.008577870 -0.030991278 13 6 -0.003406888 -0.010450638 0.007911746 14 1 0.002461879 -0.000604850 0.000907377 15 1 -0.000030853 0.000206724 0.000163996 16 1 -0.000032743 -0.000206724 0.000163051 17 1 0.002461438 0.000604654 0.000907154 18 6 0.001773596 0.000215740 0.000291537 19 1 -0.000340094 0.000227942 0.000611593 20 1 0.000746578 -0.000141073 -0.000124989 21 6 0.001781672 -0.000213509 0.000294846 22 1 -0.000339803 -0.000226539 0.000614455 23 1 0.000749904 0.000140560 -0.000124807 ------------------------------------------------------------------- Cartesian Forces: Max 0.031000349 RMS 0.010985220 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 = 0.000017667 at pt 28 Maximum DWI gradient std dev = 0.006644947 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 0.77358 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533960 0.730266 -0.915778 2 1 0 -0.317079 1.381629 -1.749280 3 6 0 -0.533916 -0.730441 -0.915555 4 1 0 -0.317012 -1.382007 -1.748908 5 8 0 -1.711231 -1.162535 -0.250423 6 8 0 -1.711257 1.162499 -0.250700 7 6 0 -2.362399 0.000039 0.322433 8 1 0 -3.407977 -0.000017 -0.010869 9 1 0 -2.198835 0.000174 1.408225 10 6 0 0.632187 -0.683154 1.462061 11 6 0 0.978800 -1.342365 0.235402 12 6 0 0.979004 1.342436 0.235018 13 6 0 0.632273 0.683651 1.461863 14 1 0 0.222015 -1.260390 2.284438 15 1 0 0.872218 -2.426788 0.187839 16 1 0 0.872541 2.426846 0.187064 17 1 0 0.222159 1.261181 2.284064 18 6 0 2.122081 0.771522 -0.577806 19 1 0 3.086649 1.140389 -0.174738 20 1 0 2.071060 1.154533 -1.615038 21 6 0 2.121840 -0.771872 -0.577771 22 1 0 3.086421 -1.141047 -0.175034 23 1 0 2.070349 -1.154909 -1.614977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079832 0.000000 3 C 1.460707 2.280999 0.000000 4 H 2.280980 2.763636 1.079844 0.000000 5 O 2.326233 3.265426 1.419569 2.058512 0.000000 6 O 1.419571 2.058517 2.326238 3.265433 2.325034 7 C 2.325852 3.222440 2.325847 3.222439 1.450435 8 H 3.100346 3.805873 3.100355 3.805882 2.070696 9 H 2.950565 3.926737 2.950544 3.926725 2.083450 10 C 3.001961 3.934100 2.648601 3.420482 2.941771 11 C 2.812376 3.610874 1.996864 2.370272 2.739459 12 C 1.997033 2.370403 2.812395 3.610846 3.707816 13 C 2.648669 3.420509 3.001961 3.934099 3.439817 14 H 3.843903 4.851987 3.330501 4.071023 3.189442 15 H 3.627988 4.435189 2.464202 2.501365 2.909403 16 H 2.464323 2.501420 3.627996 4.435131 4.444202 17 H 3.330551 4.071013 3.843926 4.852011 4.004500 18 C 2.677776 2.773822 3.069901 3.458084 4.306047 19 H 3.718353 3.758024 4.142138 4.519448 5.322485 20 H 2.730402 2.402666 3.290639 3.486380 4.640766 21 C 3.069844 3.458082 2.677472 2.773414 3.866808 22 H 4.142182 4.519509 3.718039 3.757459 4.798293 23 H 3.290165 3.485954 2.729755 2.401875 4.020250 6 7 8 9 10 6 O 0.000000 7 C 1.450441 0.000000 8 H 2.070705 1.097417 0.000000 9 H 2.083450 1.098043 1.864364 0.000000 10 C 3.439725 3.276132 4.354207 2.912819 0.000000 11 C 3.707701 3.601837 4.594166 3.643527 1.435058 12 C 2.739672 3.602033 4.594370 3.643726 2.393518 13 C 2.941819 3.276230 4.354304 2.912935 1.366805 14 H 4.004355 3.480997 4.475915 2.866581 1.085241 15 H 4.444057 4.046029 4.924305 4.100104 2.172905 16 H 2.909678 4.046301 4.924599 4.100405 3.369790 17 H 3.189493 3.481151 4.476072 2.866783 2.150407 18 C 3.867085 4.638554 5.612329 4.817636 2.914949 19 H 4.798559 5.589249 6.596025 5.634022 3.468257 20 H 4.020871 4.974154 5.824619 5.357674 3.862122 21 C 4.305972 4.638384 5.612131 4.817516 2.527419 22 H 5.322571 5.589203 6.595916 5.634095 2.985467 23 H 4.640277 4.973602 5.824001 5.357228 3.429143 11 12 13 14 15 11 C 0.000000 12 C 2.684801 0.000000 13 C 2.393539 1.435049 0.000000 14 H 2.185862 3.398214 2.150405 0.000000 15 H 1.090686 3.771031 3.369799 2.485755 0.000000 16 H 3.771018 1.090679 2.172917 4.291605 4.853635 17 H 3.398231 2.185864 1.085241 2.521571 4.291602 18 C 2.537108 1.514349 2.527351 3.991412 3.518176 19 H 3.282577 2.156593 2.985136 4.474083 4.214252 20 H 3.294186 2.156526 3.429163 4.945375 4.184907 21 C 1.514349 2.537124 2.915041 3.469903 2.210534 22 H 2.156630 3.282840 3.468688 3.777310 2.586020 23 H 2.156507 3.293971 3.862034 4.316584 2.510645 16 17 18 19 20 16 H 0.000000 17 H 2.485796 0.000000 18 C 2.210537 3.469838 0.000000 19 H 2.586145 3.776983 1.108566 0.000000 20 H 2.510538 4.316573 1.106865 1.762409 0.000000 21 C 3.518170 3.991514 1.543394 2.179458 2.188501 22 H 4.214527 4.474579 2.179471 2.281436 2.893831 23 H 4.184622 4.945282 2.188500 2.894054 2.309442 21 22 23 21 C 0.000000 22 H 1.108559 0.000000 23 H 1.106872 1.762393 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668200 1.0927273 1.0035745 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6941677112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000006 0.000000 -0.000113 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.250437505611E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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 0.036736020 0.020586006 0.031577006 2 1 -0.003343748 -0.002415076 -0.002667580 3 6 0.036727675 -0.020584886 0.031579994 4 1 -0.003348007 0.002415482 -0.002670603 5 8 0.000616222 0.001818267 -0.002361973 6 8 0.000628132 -0.001820926 -0.002364859 7 6 0.003107025 0.000000321 -0.001271839 8 1 0.000263663 0.000000400 -0.000191130 9 1 0.000044369 0.000000137 -0.000055342 10 6 -0.003718256 0.009910915 0.008213426 11 6 -0.037035563 0.010708471 -0.036086723 12 6 -0.037032315 -0.010713438 -0.036077278 13 6 -0.003724659 -0.009908969 0.008214936 14 1 0.003054507 -0.000770790 0.001065921 15 1 -0.000139401 0.000308869 0.000091215 16 1 -0.000140898 -0.000308779 0.000090707 17 1 0.003054160 0.000770532 0.001065757 18 6 0.001667614 0.000168376 0.000203202 19 1 -0.000537103 0.000332099 0.000873965 20 1 0.000988788 -0.000179734 -0.000156058 21 6 0.001676313 -0.000165947 0.000206528 22 1 -0.000536615 -0.000330543 0.000876712 23 1 0.000992078 0.000179213 -0.000155986 ------------------------------------------------------------------- Cartesian Forces: Max 0.037035563 RMS 0.012958400 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 = 0.000015459 at pt 45 Maximum DWI gradient std dev = 0.004611706 at pt 35 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.03142 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520899 0.737279 -0.904493 2 1 0 -0.330457 1.371549 -1.760110 3 6 0 -0.520858 -0.737454 -0.904270 4 1 0 -0.330405 -1.371926 -1.759749 5 8 0 -1.710996 -1.162036 -0.251052 6 8 0 -1.711019 1.161999 -0.251329 7 6 0 -2.361231 0.000039 0.321969 8 1 0 -3.406794 -0.000015 -0.011710 9 1 0 -2.198624 0.000174 1.407986 10 6 0 0.630926 -0.679975 1.464764 11 6 0 0.965487 -1.338472 0.222715 12 6 0 0.965691 1.338541 0.222334 13 6 0 0.631010 0.680473 1.464567 14 1 0 0.235144 -1.263793 2.288977 15 1 0 0.871344 -2.425420 0.187944 16 1 0 0.871662 2.425478 0.187167 17 1 0 0.235287 1.264583 2.288602 18 6 0 2.122577 0.771565 -0.577759 19 1 0 3.084082 1.141918 -0.170690 20 1 0 2.075459 1.153774 -1.615701 21 6 0 2.122338 -0.771914 -0.577722 22 1 0 3.083856 -1.142569 -0.170975 23 1 0 2.074761 -1.154152 -1.615639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081965 0.000000 3 C 1.474733 2.283990 0.000000 4 H 2.283966 2.743475 1.081977 0.000000 5 O 2.334677 3.256103 1.422460 2.055786 0.000000 6 O 1.422462 2.055793 2.334681 3.256103 2.324036 7 C 2.331213 3.215609 2.331208 3.215602 1.449682 8 H 3.109510 3.794989 3.109518 3.794990 2.069615 9 H 2.950533 3.925245 2.950512 3.925232 2.083488 10 C 2.991436 3.941170 2.634811 3.435177 2.942959 11 C 2.790821 3.599344 1.959729 2.368674 2.723811 12 C 1.959899 2.368792 2.790845 3.599327 3.693459 13 C 2.634875 3.435193 2.991438 3.941177 3.438486 14 H 3.843715 4.864159 3.323462 4.089465 3.201494 15 H 3.624145 4.433533 2.445483 2.519436 2.908150 16 H 2.445600 2.519473 3.624153 4.433478 4.442119 17 H 3.323510 4.089447 3.843740 4.864189 4.015762 18 C 2.663812 2.788424 3.061290 3.465368 4.306023 19 H 3.701092 3.773335 4.131073 4.528050 5.320473 20 H 2.724033 2.420064 3.289945 3.491145 4.643543 21 C 3.061232 3.465354 2.663514 2.788037 3.866958 22 H 4.131118 4.528098 3.700784 3.772795 4.795560 23 H 3.289482 3.490718 2.723402 2.419300 4.024192 6 7 8 9 10 6 O 0.000000 7 C 1.449689 0.000000 8 H 2.069625 1.097517 0.000000 9 H 2.083488 1.098122 1.864191 0.000000 10 C 3.438394 3.274355 4.352643 2.910701 0.000000 11 C 3.693340 3.587271 4.578565 3.634341 1.445073 12 C 2.724023 3.587468 4.578770 3.634540 2.393764 13 C 2.943003 3.274451 4.352737 2.910814 1.360448 14 H 4.015617 3.493931 4.489321 2.880449 1.084811 15 H 4.441975 4.043557 4.921881 4.098380 2.175925 16 H 2.908418 4.043825 4.922169 4.098677 3.366607 17 H 3.201544 3.494084 4.489476 2.880649 2.148614 18 C 3.867228 4.637812 5.611567 4.817780 2.916143 19 H 4.795821 5.585520 6.592476 5.630522 3.465830 20 H 4.024797 4.976935 5.827444 5.361087 3.865045 21 C 4.305947 4.637645 5.611372 4.817662 2.530714 22 H 5.320556 5.585474 6.592369 5.630593 2.984376 23 H 4.643062 4.976395 5.826840 5.360652 3.434878 11 12 13 14 15 11 C 0.000000 12 C 2.677013 0.000000 13 C 2.393786 1.445063 0.000000 14 H 2.192810 3.402478 2.148612 0.000000 15 H 1.091571 3.765300 3.366615 2.483640 0.000000 16 H 3.765287 1.091563 2.175938 4.293424 4.850898 17 H 3.402496 2.192811 1.084811 2.528376 4.293420 18 C 2.536114 1.516574 2.530645 3.990396 3.517470 19 H 3.285658 2.163494 2.984050 4.466974 4.213161 20 H 3.289848 2.155016 3.434893 4.947514 4.184932 21 C 1.516573 2.536128 2.916236 3.467191 2.210274 22 H 2.163529 3.285913 3.466256 3.765796 2.582583 23 H 2.154996 3.289635 3.864962 4.317666 2.513413 16 17 18 19 20 16 H 0.000000 17 H 2.483683 0.000000 18 C 2.210278 3.467125 0.000000 19 H 2.582710 3.765474 1.107862 0.000000 20 H 2.513302 4.317648 1.107080 1.762247 0.000000 21 C 3.517466 3.990501 1.543479 2.180225 2.188121 22 H 4.213434 4.467465 2.180238 2.284487 2.894355 23 H 4.184652 4.947428 2.188120 2.894572 2.307927 21 22 23 21 C 0.000000 22 H 1.107856 0.000000 23 H 1.107087 1.762232 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9705022 1.0958720 1.0060320 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8718267501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000033 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337375041032E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.80D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.54D-04 Max=4.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=3.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.71D-06 Max=5.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.83D-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 0.040441678 0.020814564 0.034870530 2 1 -0.003306267 -0.002754451 -0.002428243 3 6 0.040431674 -0.020812698 0.034873052 4 1 -0.003309537 0.002754511 -0.002430553 5 8 0.001305427 0.002105033 -0.002595777 6 8 0.001317312 -0.002107506 -0.002598264 7 6 0.003831127 0.000000613 -0.001480268 8 1 0.000324289 0.000000431 -0.000226976 9 1 0.000060876 0.000000132 -0.000063632 10 6 -0.003713266 0.008410199 0.007611654 11 6 -0.041694005 0.012340213 -0.038696739 12 6 -0.041692280 -0.012346005 -0.038687560 13 6 -0.003718619 -0.008408600 0.007613681 14 1 0.003491879 -0.000890518 0.001128281 15 1 -0.000302507 0.000422760 -0.000042408 16 1 -0.000303757 -0.000422631 -0.000042624 17 1 0.003491618 0.000890189 0.001128169 18 6 0.001215814 0.000089277 0.000054393 19 1 -0.000758274 0.000428541 0.001147405 20 1 0.001208039 -0.000197911 -0.000170946 21 6 0.001225073 -0.000086686 0.000057696 22 1 -0.000757627 -0.000426847 0.001150105 23 1 0.001211334 0.000197391 -0.000170978 ------------------------------------------------------------------- Cartesian Forces: Max 0.041694005 RMS 0.014121721 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 = 0.003374987 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.28926 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507707 0.743768 -0.893057 2 1 0 -0.342454 1.360973 -1.768973 3 6 0 -0.507670 -0.743942 -0.892833 4 1 0 -0.342413 -1.361350 -1.768620 5 8 0 -1.710592 -1.161508 -0.251685 6 8 0 -1.710612 1.161470 -0.251963 7 6 0 -2.359912 0.000039 0.321473 8 1 0 -3.405459 -0.000014 -0.012625 9 1 0 -2.198359 0.000175 1.407733 10 6 0 0.629774 -0.677527 1.467027 11 6 0 0.951735 -1.334359 0.210226 12 6 0 0.951939 1.334426 0.209849 13 6 0 0.629857 0.678026 1.466831 14 1 0 0.248927 -1.267374 2.293343 15 1 0 0.869841 -2.423695 0.187473 16 1 0 0.870153 2.423753 0.186696 17 1 0 0.249069 1.268162 2.292967 18 6 0 2.122860 0.771578 -0.577765 19 1 0 3.080813 1.143695 -0.165846 20 1 0 2.080381 1.153030 -1.616356 21 6 0 2.122624 -0.771927 -0.577727 22 1 0 3.080590 -1.144339 -0.166121 23 1 0 2.079696 -1.153410 -1.616295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084195 0.000000 3 C 1.487710 2.285954 0.000000 4 H 2.285926 2.722323 1.084207 0.000000 5 O 2.342726 3.246055 1.425641 2.052545 0.000000 6 O 1.425642 2.052553 2.342729 3.246049 2.322978 7 C 2.336424 3.208152 2.336417 3.208141 1.448902 8 H 3.118547 3.784051 3.118554 3.784046 2.068524 9 H 2.950401 3.922705 2.950380 3.922691 2.083529 10 C 2.980594 3.946189 2.620521 3.447053 2.943726 11 C 2.768722 3.585662 1.922289 2.364610 2.707623 12 C 1.922458 2.364719 2.768751 3.585652 3.678556 13 C 2.620581 3.447061 2.980600 3.946201 3.437279 14 H 3.843219 4.874459 3.316344 4.105856 3.213735 15 H 3.619117 4.429565 2.426142 2.534647 2.905961 16 H 2.426255 2.534672 3.619126 4.429513 4.439203 17 H 3.316391 4.105834 3.843246 4.874493 4.027260 18 C 2.649541 2.800739 3.052173 3.470604 4.305637 19 H 3.683240 3.786289 4.119332 4.534602 5.317790 20 H 2.718245 2.436527 3.289376 3.495029 4.646599 21 C 3.052115 3.470582 2.649250 2.800367 3.866733 22 H 4.119377 4.534639 3.682939 3.785769 4.791977 23 H 3.288923 3.494602 2.717632 2.435786 4.028462 6 7 8 9 10 6 O 0.000000 7 C 1.448910 0.000000 8 H 2.068534 1.097630 0.000000 9 H 2.083530 1.098207 1.864003 0.000000 10 C 3.437186 3.272554 4.351035 2.908803 0.000000 11 C 3.678434 3.572114 4.562377 3.624651 1.454178 12 C 2.707834 3.572311 4.562581 3.624849 2.394211 13 C 2.943767 3.272648 4.351127 2.908914 1.355554 14 H 4.027116 3.507228 4.503136 2.894857 1.084325 15 H 4.439059 4.040265 4.918583 4.096099 2.178070 16 H 2.906223 4.040529 4.918866 4.096392 3.363773 17 H 3.213784 3.507379 4.503288 2.895054 2.147748 18 C 3.866998 4.636717 5.610441 4.817697 2.917257 19 H 4.792232 5.580942 6.588116 5.626140 3.462761 20 H 4.029053 4.980037 5.830601 5.364867 3.868133 21 C 4.305560 4.636553 5.610249 4.817581 2.533482 22 H 5.317870 5.580897 6.588010 5.626210 2.981876 23 H 4.646127 4.979508 5.830009 5.364443 3.440292 11 12 13 14 15 11 C 0.000000 12 C 2.668786 0.000000 13 C 2.394234 1.454167 0.000000 14 H 2.199500 3.406543 2.147746 0.000000 15 H 1.092646 3.759084 3.363781 2.481390 0.000000 16 H 3.759072 1.092638 2.178084 4.295149 4.847448 17 H 3.406562 2.199500 1.084325 2.535536 4.295145 18 C 2.535239 1.519272 2.533413 3.989011 3.516450 19 H 3.288641 2.170168 2.981554 4.458749 4.211829 20 H 3.285932 2.154370 3.440303 4.949578 4.184754 21 C 1.519271 2.535252 2.917351 3.463993 2.209827 22 H 2.170201 3.288888 3.463183 3.752655 2.578603 23 H 2.154349 3.285721 3.868055 4.318561 2.516138 16 17 18 19 20 16 H 0.000000 17 H 2.481434 0.000000 18 C 2.209832 3.463927 0.000000 19 H 2.578731 3.752336 1.107168 0.000000 20 H 2.516025 4.318538 1.107240 1.762081 0.000000 21 C 3.516447 3.989117 1.543505 2.181141 2.187691 22 H 4.212101 4.459236 2.181155 2.288034 2.895082 23 H 4.184479 4.949498 2.187690 2.895294 2.306440 21 22 23 21 C 0.000000 22 H 1.107163 0.000000 23 H 1.107247 1.762066 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745982 1.0992628 1.0086390 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0803948098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.429682282127E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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 0.042374997 0.019980247 0.036739228 2 1 -0.003032803 -0.002960776 -0.002017778 3 6 0.042363108 -0.019977555 0.036740683 4 1 -0.003035345 0.002960602 -0.002019554 5 8 0.002138715 0.002321064 -0.002716929 6 8 0.002150607 -0.002323364 -0.002719054 7 6 0.004480652 0.000000892 -0.001639144 8 1 0.000379820 0.000000452 -0.000256749 9 1 0.000079392 0.000000127 -0.000070343 10 6 -0.003525206 0.006709643 0.006542850 11 6 -0.044683026 0.013480636 -0.039626521 12 6 -0.044683388 -0.013487138 -0.039618184 13 6 -0.003529624 -0.006708573 0.006545127 14 1 0.003807221 -0.000969529 0.001118809 15 1 -0.000494553 0.000529910 -0.000206583 16 1 -0.000495629 -0.000529798 -0.000206589 17 1 0.003807033 0.000969132 0.001118751 18 6 0.000530152 0.000001852 -0.000102004 19 1 -0.000984792 0.000507907 0.001414335 20 1 0.001396724 -0.000195091 -0.000169268 21 6 0.000539921 0.000000880 -0.000098716 22 1 -0.000984008 -0.000506087 0.001417013 23 1 0.001400033 0.000194567 -0.000169380 ------------------------------------------------------------------- Cartesian Forces: Max 0.044683388 RMS 0.014711183 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 = 0.002543385 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.54710 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494452 0.749743 -0.881497 2 1 0 -0.352880 1.350066 -1.775911 3 6 0 -0.494419 -0.749916 -0.881272 4 1 0 -0.352847 -1.350444 -1.775563 5 8 0 -1.709993 -1.160949 -0.252322 6 8 0 -1.710010 1.160911 -0.252600 7 6 0 -2.358434 0.000040 0.320947 8 1 0 -3.403962 -0.000012 -0.013620 9 1 0 -2.198028 0.000175 1.407464 10 6 0 0.628726 -0.675660 1.468865 11 6 0 0.937602 -1.330062 0.197942 12 6 0 0.937806 1.330127 0.197567 13 6 0 0.628808 0.676159 1.468669 14 1 0 0.263364 -1.271097 2.297470 15 1 0 0.867643 -2.421636 0.186392 16 1 0 0.867952 2.421695 0.185615 17 1 0 0.263505 1.271884 2.297094 18 6 0 2.122899 0.771565 -0.577817 19 1 0 3.076801 1.145684 -0.160162 20 1 0 2.085821 1.152349 -1.616965 21 6 0 2.122666 -0.771912 -0.577777 22 1 0 3.076581 -1.146322 -0.160427 23 1 0 2.085148 -1.152731 -1.616905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086465 0.000000 3 C 1.499659 2.286992 0.000000 4 H 2.286962 2.700510 1.086477 0.000000 5 O 2.350350 3.235471 1.429037 2.048906 0.000000 6 O 1.429038 2.048916 2.350351 3.235461 2.321860 7 C 2.341443 3.200254 2.341434 3.200241 1.448105 8 H 3.127393 3.773258 3.127397 3.773249 2.067434 9 H 2.950147 3.919267 2.950125 3.919251 2.083574 10 C 2.969428 3.949137 2.605785 3.456173 2.944078 11 C 2.746190 3.569947 1.884664 2.358050 2.690928 12 C 1.884831 2.358152 2.746223 3.569943 3.663154 13 C 2.605841 3.456177 2.969437 3.949154 3.436097 14 H 3.842383 4.882897 3.309119 4.120147 3.226097 15 H 3.612940 4.423352 2.406194 2.546825 2.902758 16 H 2.406303 2.546842 3.612952 4.423303 4.435417 17 H 3.309164 4.120123 3.842413 4.882933 4.038922 18 C 2.635000 2.810618 3.042588 3.473736 4.304836 19 H 3.664825 3.796726 4.106935 4.539016 5.314362 20 H 2.713083 2.451860 3.288996 3.498033 4.649925 21 C 3.042531 3.473708 2.634716 2.810259 3.866076 22 H 4.106980 4.539046 3.664532 3.796223 4.787478 23 H 3.288552 3.497607 2.712486 2.451139 4.033019 6 7 8 9 10 6 O 0.000000 7 C 1.448113 0.000000 8 H 2.067444 1.097753 0.000000 9 H 2.083575 1.098294 1.863801 0.000000 10 C 3.436004 3.270690 4.349348 2.907071 0.000000 11 C 3.663029 3.556424 4.545654 3.614506 1.462495 12 C 2.691136 3.556621 4.545857 3.614704 2.394768 13 C 2.944116 3.270782 4.349439 2.907181 1.351819 14 H 4.038777 3.520832 4.517308 2.909758 1.083799 15 H 4.435274 4.036111 4.914354 4.093230 2.179507 16 H 2.903015 4.036372 4.914632 4.093521 3.361186 17 H 3.226146 3.520981 4.517458 2.909954 2.147621 18 C 3.866335 4.635232 5.608907 4.817343 2.918205 19 H 4.787727 5.575459 6.582885 5.620806 3.458915 20 H 4.033596 4.983445 5.834070 5.368989 3.871317 21 C 4.304759 4.635070 5.608718 4.817230 2.535718 22 H 5.314440 5.575415 6.582781 5.620876 2.977937 23 H 4.649461 4.982928 5.833490 5.368575 3.445393 11 12 13 14 15 11 C 0.000000 12 C 2.660190 0.000000 13 C 2.394792 1.462483 0.000000 14 H 2.205922 3.410401 2.147619 0.000000 15 H 1.093875 3.752436 3.361193 2.479021 0.000000 16 H 3.752424 1.093866 2.179522 4.296763 4.843332 17 H 3.410421 2.205921 1.083799 2.542981 4.296759 18 C 2.534476 1.522385 2.535649 3.987181 3.515141 19 H 3.291463 2.176531 2.977619 4.449294 4.210256 20 H 3.282478 2.154546 3.445401 4.951489 4.184427 21 C 1.522383 2.534487 2.918299 3.460237 2.209214 22 H 2.176562 3.291704 3.459333 3.737782 2.574125 23 H 2.154525 3.282268 3.871245 4.319171 2.518793 16 17 18 19 20 16 H 0.000000 17 H 2.479066 0.000000 18 C 2.209219 3.460170 0.000000 19 H 2.574253 3.737468 1.106494 0.000000 20 H 2.518678 4.319142 1.107340 1.761920 0.000000 21 C 3.515140 3.987289 1.543478 2.182190 2.187248 22 H 4.210526 4.449778 2.182204 2.292006 2.896031 23 H 4.184157 4.951417 2.187246 2.896237 2.305081 21 22 23 21 C 0.000000 22 H 1.106489 0.000000 23 H 1.107346 1.761905 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9791181 1.1029081 1.0114065 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3211743802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000096 0.000000 0.000019 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524231393446E-01 A.U. after 11 cycles NFock= 10 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=1.22D-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=5.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.93D-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 0.042894734 0.018549122 0.037478145 2 1 -0.002615936 -0.003050109 -0.001544586 3 6 0.042880780 -0.018545543 0.037478140 4 1 -0.002617930 0.003049760 -0.001545980 5 8 0.003055327 0.002474569 -0.002752147 6 8 0.003067208 -0.002476678 -0.002753889 7 6 0.005052274 0.000001185 -0.001752934 8 1 0.000430286 0.000000467 -0.000281593 9 1 0.000099829 0.000000122 -0.000075771 10 6 -0.003237816 0.005165167 0.005281155 11 6 -0.046264778 0.014140534 -0.039370193 12 6 -0.046267684 -0.014147748 -0.039363178 13 6 -0.003241453 -0.005164700 0.005283566 14 1 0.004025751 -0.001013748 0.001057479 15 1 -0.000694975 0.000617855 -0.000377195 16 1 -0.000695942 -0.000617787 -0.000377059 17 1 0.004025631 0.001013281 0.001057458 18 6 -0.000301236 -0.000080538 -0.000233541 19 1 -0.001203486 0.000565406 0.001661661 20 1 0.001549828 -0.000173583 -0.000151735 21 6 -0.000290978 0.000083385 -0.000230219 22 1 -0.001202568 -0.000563468 0.001664322 23 1 0.001553134 0.000173050 -0.000151907 ------------------------------------------------------------------- Cartesian Forces: Max 0.046267684 RMS 0.014867494 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 = 0.000006539 at pt 45 Maximum DWI gradient std dev = 0.002017364 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 1.80495 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481198 0.755229 -0.869840 2 1 0 -0.361639 1.338961 -1.781057 3 6 0 -0.481170 -0.755400 -0.869616 4 1 0 -0.361612 -1.339341 -1.780714 5 8 0 -1.709174 -1.160361 -0.252959 6 8 0 -1.709188 1.160322 -0.253238 7 6 0 -2.356788 0.000040 0.320391 8 1 0 -3.402285 -0.000010 -0.014700 9 1 0 -2.197618 0.000176 1.407178 10 6 0 0.627775 -0.674237 1.470303 11 6 0 0.923145 -1.325624 0.185863 12 6 0 0.923348 1.325686 0.185490 13 6 0 0.627856 0.674736 1.470108 14 1 0 0.278482 -1.274938 2.301309 15 1 0 0.864709 -2.419288 0.184695 16 1 0 0.865015 2.419347 0.183918 17 1 0 0.278623 1.275722 2.300934 18 6 0 2.122665 0.771528 -0.577903 19 1 0 3.072006 1.147848 -0.153600 20 1 0 2.091769 1.151777 -1.617489 21 6 0 2.122436 -0.771874 -0.577863 22 1 0 3.071790 -1.148478 -0.153856 23 1 0 2.091108 -1.152161 -1.617429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088739 0.000000 3 C 1.510629 2.287216 0.000000 4 H 2.287185 2.678301 1.088752 0.000000 5 O 2.357530 3.224522 1.432568 2.044992 0.000000 6 O 1.432570 2.045002 2.357529 3.224509 2.320683 7 C 2.346231 3.192086 2.346221 3.192070 1.447296 8 H 3.135984 3.762763 3.135986 3.762752 2.066351 9 H 2.949748 3.915100 2.949726 3.915084 2.083622 10 C 2.957950 3.950094 2.590670 3.462710 2.944024 11 C 2.723351 3.552387 1.846969 2.349089 2.673758 12 C 1.847132 2.349186 2.723388 3.552387 3.647306 13 C 2.590722 3.462711 2.957962 3.950114 3.434858 14 H 3.841208 4.889574 3.301781 4.132407 3.238548 15 H 3.605699 4.415035 2.385683 2.555970 2.898502 16 H 2.385788 2.555981 3.605713 4.414989 4.430758 17 H 3.301825 4.132382 3.841241 4.889612 4.050704 18 C 2.620229 2.818036 3.032584 3.474789 4.303576 19 H 3.645876 3.804610 4.093910 4.541294 5.310121 20 H 2.708577 2.465968 3.288868 3.500198 4.653502 21 C 3.032525 3.474756 2.619953 2.817688 3.864934 22 H 4.093955 4.541318 3.645593 3.804123 4.782006 23 H 3.288432 3.499775 2.707998 2.465265 4.037819 6 7 8 9 10 6 O 0.000000 7 C 1.447305 0.000000 8 H 2.066361 1.097884 0.000000 9 H 2.083623 1.098382 1.863588 0.000000 10 C 3.434763 3.268726 4.347551 2.905454 0.000000 11 C 3.647179 3.540261 4.528446 3.603959 1.470147 12 C 2.673962 3.540457 4.528647 3.604155 2.395371 13 C 2.944060 3.268817 4.347639 2.905562 1.348973 14 H 4.050560 3.534722 4.531819 2.925142 1.083245 15 H 4.430614 4.031080 4.909165 4.089758 2.180396 16 H 2.898753 4.031338 4.909438 4.090046 3.358769 17 H 3.238596 3.534871 4.531968 2.925335 2.148068 18 C 3.865186 4.633317 5.606919 4.816677 2.918917 19 H 4.782249 5.569016 6.576725 5.614456 3.454174 20 H 4.038381 4.987137 5.837822 5.373419 3.874540 21 C 4.303499 4.633159 5.606733 4.816566 2.537425 22 H 5.310197 5.568974 6.576624 5.614525 2.972542 23 H 4.653046 4.986631 5.837255 5.373015 3.450194 11 12 13 14 15 11 C 0.000000 12 C 2.651310 0.000000 13 C 2.395396 1.470135 0.000000 14 H 2.212074 3.414058 2.148065 0.000000 15 H 1.095224 3.745433 3.358775 2.476541 0.000000 16 H 3.745422 1.095216 2.180412 4.298267 4.838634 17 H 3.414079 2.212074 1.083245 2.550660 4.298263 18 C 2.533817 1.525851 2.537355 3.984833 3.513589 19 H 3.294071 2.182508 2.972227 4.438496 4.208451 20 H 3.279523 2.155500 3.450197 4.953174 4.184022 21 C 1.525848 2.533827 2.919012 3.455846 2.208470 22 H 2.182536 3.294305 3.454589 3.721075 2.569198 23 H 2.155478 3.279315 3.874473 4.319397 2.521371 16 17 18 19 20 16 H 0.000000 17 H 2.476588 0.000000 18 C 2.208475 3.455778 0.000000 19 H 2.569326 3.720763 1.105847 0.000000 20 H 2.521254 4.319362 1.107377 1.761775 0.000000 21 C 3.513589 3.984942 1.543402 2.183350 2.186823 22 H 4.208720 4.438978 2.183364 2.296326 2.897212 23 H 4.183757 4.953108 2.186821 2.897412 2.303938 21 22 23 21 C 0.000000 22 H 1.105842 0.000000 23 H 1.107383 1.761760 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9840482 1.1068122 1.0143421 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5945252993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000129 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618594136557E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.06D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.82D-09 Max=5.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.042212874 0.016778312 0.037244547 2 1 -0.002126474 -0.003041509 -0.001077648 3 6 0.042196820 -0.016773829 0.037242808 4 1 -0.002128075 0.003041046 -0.001078793 5 8 0.004002449 0.002568828 -0.002719121 6 8 0.004014345 -0.002570699 -0.002720471 7 6 0.005544722 0.000001474 -0.001826051 8 1 0.000475613 0.000000485 -0.000302236 9 1 0.000121978 0.000000116 -0.000080112 10 6 -0.002893097 0.003888742 0.003980217 11 6 -0.046589709 0.014326732 -0.038188871 12 6 -0.046595535 -0.014334689 -0.038183616 13 6 -0.002896108 -0.003888905 0.003982672 14 1 0.004163239 -0.001028230 0.000959567 15 1 -0.000888070 0.000678555 -0.000536804 16 1 -0.000888974 -0.000678561 -0.000536578 17 1 0.004163180 0.001027697 0.000959572 18 6 -0.001211288 -0.000150910 -0.000322418 19 1 -0.001404872 0.000598933 0.001879734 20 1 0.001664035 -0.000136804 -0.000119774 21 6 -0.001200544 0.000153849 -0.000319016 22 1 -0.001403823 -0.000596889 0.001882368 23 1 0.001667314 0.000136256 -0.000119977 ------------------------------------------------------------------- Cartesian Forces: Max 0.046595535 RMS 0.014662265 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= -0.0010618783 Current lowest Hessian eigenvalue = 0.0005782758 Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005585 at pt 67 Maximum DWI gradient std dev = 0.001685791 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.06281 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468007 0.760253 -0.858118 2 1 0 -0.368711 1.327744 -1.784600 3 6 0 -0.467984 -0.760422 -0.857895 4 1 0 -0.368690 -1.328126 -1.784261 5 8 0 -1.708109 -1.159743 -0.253597 6 8 0 -1.708121 1.159704 -0.253876 7 6 0 -2.354958 0.000041 0.319804 8 1 0 -3.400405 -0.000008 -0.015878 9 1 0 -2.197110 0.000176 1.406870 10 6 0 0.626918 -0.673147 1.471365 11 6 0 0.908415 -1.321090 0.173992 12 6 0 0.908616 1.321150 0.173620 13 6 0 0.626998 0.673646 1.471171 14 1 0 0.294354 -1.278882 2.304828 15 1 0 0.861006 -2.416702 0.182392 16 1 0 0.861308 2.416761 0.181617 17 1 0 0.294495 1.279664 2.304453 18 6 0 2.122130 0.771470 -0.578011 19 1 0 3.066382 1.150148 -0.146115 20 1 0 2.098219 1.151354 -1.617884 21 6 0 2.121904 -0.771815 -0.577970 22 1 0 3.066170 -1.150770 -0.146361 23 1 0 2.097570 -1.151740 -1.617825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090997 0.000000 3 C 1.520675 2.286717 0.000000 4 H 2.286686 2.655870 1.091010 0.000000 5 O 2.364251 3.213339 1.436156 2.040914 0.000000 6 O 1.436159 2.040924 2.364247 3.213324 2.319446 7 C 2.350746 3.183785 2.350734 3.183768 1.446478 8 H 3.144253 3.752662 3.144252 3.752649 2.065275 9 H 2.949184 3.910366 2.949161 3.910349 2.083672 10 C 2.946181 3.949196 2.575243 3.466891 2.943573 11 C 2.700329 3.533193 1.809313 2.337906 2.656137 12 C 1.809469 2.337997 2.700369 3.533196 3.631060 13 C 2.575291 3.466890 2.946198 3.949218 3.433491 14 H 3.839725 4.894648 3.294355 4.142790 3.251091 15 H 3.597496 4.404786 2.364672 2.562201 2.893162 16 H 2.364772 2.562209 3.597512 4.404742 4.425234 17 H 3.294397 4.142765 3.839762 4.894688 4.062604 18 C 2.605262 2.823045 3.022204 3.473834 4.301808 19 H 3.626413 3.809992 4.080276 4.541485 5.304990 20 H 2.704759 2.478840 3.289053 3.501591 4.657315 21 C 3.022143 3.473797 2.604996 2.822708 3.863250 22 H 4.080320 4.541505 3.626141 3.809520 4.775492 23 H 3.288625 3.501171 2.704199 2.478155 4.042818 6 7 8 9 10 6 O 0.000000 7 C 1.446487 0.000000 8 H 2.065285 1.098017 0.000000 9 H 2.083673 1.098467 1.863366 0.000000 10 C 3.433395 3.266628 4.345611 2.903904 0.000000 11 C 3.630932 3.523670 4.510792 3.593052 1.477244 12 C 2.656337 3.523864 4.510990 3.593246 2.395980 13 C 2.943606 3.266719 4.345699 2.904011 1.346793 14 H 4.062459 3.548918 4.546696 2.941040 1.082670 15 H 4.425090 4.025164 4.902993 4.085673 2.180879 16 H 2.893408 4.025419 4.903262 4.085958 3.356474 17 H 3.251139 3.549066 4.546843 2.941231 2.148956 18 C 3.863497 4.630927 5.604423 4.815650 2.919335 19 H 4.775728 5.561543 6.569563 5.607009 3.448425 20 H 4.043366 4.991086 5.841826 5.378123 3.877756 21 C 4.301731 4.630772 5.604242 4.815542 2.538600 22 H 5.305064 5.561502 6.569466 5.607079 2.965656 23 H 4.656867 4.990592 5.841272 5.377730 3.454702 11 12 13 14 15 11 C 0.000000 12 C 2.642241 0.000000 13 C 2.396005 1.477231 0.000000 14 H 2.217953 3.417533 2.148953 0.000000 15 H 1.096669 3.738166 3.356480 2.473957 0.000000 16 H 3.738156 1.096660 2.180895 4.299679 4.833463 17 H 3.417556 2.217953 1.082670 2.558546 4.299674 18 C 2.533262 1.529612 2.538530 3.981892 3.511849 19 H 3.296408 2.188019 2.965344 4.426223 4.206426 20 H 3.277107 2.157191 3.454701 4.954558 4.183625 21 C 1.529609 2.533270 2.919432 3.450736 2.207638 22 H 2.188045 3.296637 3.448835 3.702392 2.563867 23 H 2.157169 3.276900 3.877695 4.319139 2.523886 16 17 18 19 20 16 H 0.000000 17 H 2.474004 0.000000 18 C 2.207643 3.450668 0.000000 19 H 2.563995 3.702082 1.105235 0.000000 20 H 2.523768 4.319098 1.107348 1.761660 0.000000 21 C 3.511850 3.982003 1.543285 2.184601 2.186450 22 H 4.206692 4.426701 2.184614 2.300918 2.898635 23 H 4.183364 4.954500 2.186447 2.898830 2.303094 21 22 23 21 C 0.000000 22 H 1.105230 0.000000 23 H 1.107355 1.761646 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9893615 1.1109816 1.0174535 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9004825746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000163 0.000000 0.000096 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710672083513E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-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=7.73D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.09D-09 Max=5.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.040436963 0.014796506 0.036100185 2 1 -0.001617206 -0.002952822 -0.000659157 3 6 0.040418920 -0.014791164 0.036096538 4 1 -0.001618546 0.002952305 -0.000660160 5 8 0.004931490 0.002603179 -0.002628723 6 8 0.004943444 -0.002604748 -0.002629674 7 6 0.005955378 0.000001758 -0.001861653 8 1 0.000515399 0.000000508 -0.000318889 9 1 0.000145562 0.000000107 -0.000083480 10 6 -0.002508349 0.002879897 0.002725312 11 6 -0.045723747 0.014036564 -0.036199727 12 6 -0.045732748 -0.014045289 -0.036196578 13 6 -0.002510898 -0.002880695 0.002727709 14 1 0.004227828 -0.001016599 0.000836824 15 1 -0.001061504 0.000706567 -0.000673006 16 1 -0.001062387 -0.000706669 -0.000672737 17 1 0.004227820 0.001016013 0.000836844 18 6 -0.002147253 -0.000205405 -0.000358254 19 1 -0.001580984 0.000607542 0.002060606 20 1 0.001736709 -0.000088359 -0.000075126 21 6 -0.002136020 0.000208414 -0.000354716 22 1 -0.001579805 -0.000605399 0.002063193 23 1 0.001739936 0.000087790 -0.000075331 ------------------------------------------------------------------- Cartesian Forces: Max 0.045732748 RMS 0.014124729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005274 at pt 29 Maximum DWI gradient std dev = 0.001487328 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.32066 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454940 0.764834 -0.846360 2 1 0 -0.374132 1.316448 -1.786755 3 6 0 -0.454923 -0.765002 -0.846139 4 1 0 -0.374116 -1.316833 -1.786420 5 8 0 -1.706767 -1.159094 -0.254237 6 8 0 -1.706776 1.159055 -0.254517 7 6 0 -2.352916 0.000041 0.319182 8 1 0 -3.398289 -0.000006 -0.017171 9 1 0 -2.196482 0.000177 1.406537 10 6 0 0.626154 -0.672305 1.472073 11 6 0 0.893452 -1.316513 0.162336 12 6 0 0.893650 1.316570 0.161965 13 6 0 0.626233 0.672804 1.471880 14 1 0 0.311110 -1.282929 2.308006 15 1 0 0.856490 -2.413942 0.179500 16 1 0 0.856789 2.414000 0.178725 17 1 0 0.311251 1.283710 2.307631 18 6 0 2.121257 0.771394 -0.578126 19 1 0 3.059857 1.152545 -0.137630 20 1 0 2.105185 1.151122 -1.618105 21 6 0 2.121035 -0.771738 -0.578084 22 1 0 3.059650 -1.153158 -0.137866 23 1 0 2.104548 -1.151511 -1.618047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093229 0.000000 3 C 1.529836 2.285546 0.000000 4 H 2.285516 2.633281 1.093241 0.000000 5 O 2.370481 3.202006 1.439711 2.036768 0.000000 6 O 1.439716 2.036779 2.370474 3.201988 2.318149 7 C 2.354933 3.175451 2.354919 3.175432 1.445653 8 H 3.152117 3.742995 3.152112 3.742980 2.064203 9 H 2.948426 3.905208 2.948402 3.905190 2.083723 10 C 2.934155 3.946602 2.559576 3.468967 2.942725 11 C 2.677244 3.512579 1.771808 2.324732 2.638078 12 C 1.771955 2.324818 2.677287 3.512583 3.614458 13 C 2.559618 3.468964 2.934177 3.946627 3.431941 14 H 3.837994 4.898305 3.286896 4.151507 3.263780 15 H 3.588433 4.392766 2.343233 2.565712 2.886703 16 H 2.343327 2.565716 3.588452 4.392725 4.418855 17 H 3.286935 4.151484 3.838034 4.898347 4.074660 18 C 2.590132 2.825744 3.011486 3.470958 4.299471 19 H 3.606441 3.812972 4.066036 4.539659 5.298866 20 H 2.701675 2.490539 3.289623 3.502294 4.661353 21 C 3.011424 3.470917 2.589876 2.825417 3.860957 22 H 4.066080 4.539675 3.606181 3.812515 4.767842 23 H 3.289203 3.501876 2.701134 2.489871 4.047982 6 7 8 9 10 6 O 0.000000 7 C 1.445663 0.000000 8 H 2.064213 1.098152 0.000000 9 H 2.083725 1.098550 1.863139 0.000000 10 C 3.431844 3.264363 4.343498 2.902378 0.000000 11 C 3.614331 3.506683 4.492712 3.581816 1.483868 12 C 2.638272 3.506873 4.492906 3.582006 2.396573 13 C 2.942756 3.264453 4.343584 2.902484 1.345108 14 H 4.074515 3.563492 4.562016 2.957537 1.082081 15 H 4.418711 4.018347 4.895805 4.080959 2.181078 16 H 2.886944 4.018598 4.896069 4.081241 3.354284 17 H 3.263828 3.563639 4.562162 2.957728 2.150189 18 C 3.861196 4.627999 5.601350 4.814201 2.919403 19 H 4.768070 5.552932 6.561291 5.598348 3.441531 20 H 4.048515 4.995271 5.846051 5.383072 3.880930 21 C 4.299394 4.627847 5.601172 4.814096 2.539232 22 H 5.298939 5.552895 6.561197 5.598418 2.957199 23 H 4.660914 4.994789 5.845510 5.382690 3.458920 11 12 13 14 15 11 C 0.000000 12 C 2.633083 0.000000 13 C 2.396600 1.483855 0.000000 14 H 2.223545 3.420854 2.150186 0.000000 15 H 1.098185 3.730738 3.354290 2.471269 0.000000 16 H 3.730729 1.098177 2.181094 4.301033 4.827942 17 H 3.420878 2.223545 1.082081 2.566639 4.301029 18 C 2.532813 1.533614 2.539162 3.978270 3.509985 19 H 3.298414 2.192970 2.956890 4.412287 4.204192 20 H 3.275285 2.159592 3.458915 4.955568 4.183336 21 C 1.533610 2.532820 2.919501 3.444802 2.206771 22 H 2.192993 3.298639 3.441938 3.681522 2.558166 23 H 2.159570 3.275078 3.880874 4.318285 2.526372 16 17 18 19 20 16 H 0.000000 17 H 2.471317 0.000000 18 C 2.206776 3.444732 0.000000 19 H 2.558292 3.681214 1.104665 0.000000 20 H 2.526252 4.318237 1.107252 1.761592 0.000000 21 C 3.509987 3.978383 1.543132 2.185922 2.186158 22 H 4.204456 4.412763 2.185935 2.305703 2.900314 23 H 4.183080 4.955518 2.186155 2.900503 2.302633 21 22 23 21 C 0.000000 22 H 1.104660 0.000000 23 H 1.107258 1.761578 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9950241 1.1154285 1.0207526 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2392277177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000198 0.000000 0.000130 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.798470692626E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-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 0.037603049 0.012659154 0.034041848 2 1 -0.001127071 -0.002798417 -0.000314183 3 6 0.037583299 -0.012653087 0.034036243 4 1 -0.001128250 0.002797903 -0.000315122 5 8 0.005794078 0.002573480 -0.002486785 6 8 0.005806123 -0.002574667 -0.002487326 7 6 0.006277423 0.000002038 -0.001860758 8 1 0.000548732 0.000000534 -0.000331173 9 1 0.000170344 0.000000099 -0.000085853 10 6 -0.002086446 0.002097314 0.001566978 11 6 -0.043671378 0.013256199 -0.033436020 12 6 -0.043683610 -0.013265662 -0.033435198 13 6 -0.002088692 -0.002098740 0.001569204 14 1 0.004221620 -0.000980554 0.000698601 15 1 -0.001204909 0.000697978 -0.000776708 16 1 -0.001205805 -0.000698188 -0.000776436 17 1 0.004221654 0.000979929 0.000698618 18 6 -0.003064110 -0.000241135 -0.000332932 19 1 -0.001723951 0.000590387 0.002196402 20 1 0.001764890 -0.000031732 -0.000019469 21 6 -0.003052386 0.000244186 -0.000329197 22 1 -0.001722637 -0.000588159 0.002198914 23 1 0.001768034 0.000031140 -0.000019647 ------------------------------------------------------------------- Cartesian Forces: Max 0.043683610 RMS 0.013258555 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 = 0.000005381 at pt 29 Maximum DWI gradient std dev = 0.001401575 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.57852 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.442072 0.768978 -0.834607 2 1 0 -0.377966 1.305049 -1.787753 3 6 0 -0.442063 -0.769144 -0.834388 4 1 0 -0.377956 -1.305435 -1.787422 5 8 0 -1.705104 -1.158414 -0.254881 6 8 0 -1.705109 1.158374 -0.255161 7 6 0 -2.350619 0.000042 0.318520 8 1 0 -3.395885 -0.000004 -0.018605 9 1 0 -2.195696 0.000177 1.406170 10 6 0 0.625491 -0.671649 1.472439 11 6 0 0.878288 -1.311953 0.150914 12 6 0 0.878480 1.312007 0.150542 13 6 0 0.625569 0.672146 1.472247 14 1 0 0.328971 -1.287092 2.310835 15 1 0 0.851093 -2.411081 0.176023 16 1 0 0.851388 2.411138 0.175250 17 1 0 0.329112 1.287870 2.310459 18 6 0 2.119995 0.771302 -0.578229 19 1 0 3.052317 1.155000 -0.128017 20 1 0 2.112705 1.151129 -1.618091 21 6 0 2.119777 -0.771646 -0.578185 22 1 0 3.052116 -1.155603 -0.128242 23 1 0 2.112083 -1.151520 -1.618033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095430 0.000000 3 C 1.538122 2.283701 0.000000 4 H 2.283672 2.610484 1.095441 0.000000 5 O 2.376167 3.190554 1.443133 2.032638 0.000000 6 O 1.443139 2.032649 2.376156 3.190536 2.316788 7 C 2.358712 3.167142 2.358693 3.167123 1.444818 8 H 3.159463 3.733749 3.159453 3.733733 2.063124 9 H 2.947429 3.899741 2.947404 3.899723 2.083772 10 C 2.921911 3.942476 2.543743 3.469191 2.941471 11 C 2.654219 3.490746 1.734586 2.309834 2.619572 12 C 1.734721 2.309912 2.654263 3.490751 3.597534 13 C 2.543779 3.469186 2.921938 3.942504 3.430155 14 H 3.836110 4.900753 3.279511 4.158821 3.276724 15 H 3.578607 4.379112 2.321452 2.566735 2.879062 16 H 2.321538 2.566735 3.578628 4.379073 4.411617 17 H 3.279545 4.158798 3.836155 4.900797 4.086968 18 C 2.574864 2.826242 3.000455 3.466229 4.296480 19 H 3.585950 3.813671 4.051170 4.535872 5.291600 20 H 2.699403 2.501184 3.290665 3.502396 4.665619 21 C 3.000391 3.466185 2.574620 2.825926 3.857957 22 H 4.051212 4.535885 3.585705 3.813230 4.758906 23 H 3.290255 3.501982 2.698883 2.500534 4.053288 6 7 8 9 10 6 O 0.000000 7 C 1.444828 0.000000 8 H 2.063134 1.098287 0.000000 9 H 2.083775 1.098628 1.862911 0.000000 10 C 3.430056 3.261891 4.341173 2.900834 0.000000 11 C 3.597410 3.489308 4.474204 3.570257 1.490076 12 C 2.619758 3.489492 4.474392 3.570442 2.397145 13 C 2.941499 3.261979 4.341258 2.900939 1.343795 14 H 4.086823 3.578580 4.577929 2.974798 1.081482 15 H 4.411474 4.010584 4.887535 4.075580 2.181104 16 H 2.879297 4.010831 4.887792 4.075858 3.352208 17 H 3.276771 3.578726 4.578074 2.974987 2.151704 18 C 3.858189 4.624435 5.597591 4.812241 2.919056 19 H 4.759126 5.543018 6.551741 5.588290 3.433306 20 H 4.053806 4.999673 5.850473 5.388244 3.884032 21 C 4.296403 4.624287 5.597418 4.812140 2.539282 22 H 5.291672 5.542983 6.551652 5.588361 2.947016 23 H 4.665189 4.999204 5.849946 5.387873 3.462839 11 12 13 14 15 11 C 0.000000 12 C 2.623960 0.000000 13 C 2.397174 1.490063 0.000000 14 H 2.228817 3.424053 2.151701 0.000000 15 H 1.099750 3.723275 3.352215 2.468478 0.000000 16 H 3.723268 1.099742 2.181120 4.302389 4.822218 17 H 3.424079 2.228818 1.081481 2.574962 4.302385 18 C 2.532477 1.537800 2.539211 3.973845 3.508072 19 H 3.300009 2.197229 2.946709 4.396410 4.201756 20 H 3.274132 2.162697 3.462829 4.956117 4.183282 21 C 1.537795 2.532483 2.919155 3.437893 2.205932 22 H 2.197249 3.300229 3.433710 3.658129 2.552117 23 H 2.162675 3.273927 3.883982 4.316697 2.528878 16 17 18 19 20 16 H 0.000000 17 H 2.468526 0.000000 18 C 2.205936 3.437823 0.000000 19 H 2.552242 3.657822 1.104146 0.000000 20 H 2.528758 4.316644 1.107084 1.761592 0.000000 21 C 3.508075 3.973959 1.542948 2.187292 2.185982 22 H 4.202018 4.396882 2.187305 2.310603 2.902268 23 H 4.183031 4.956073 2.185979 2.902451 2.302649 21 22 23 21 C 0.000000 22 H 1.104141 0.000000 23 H 1.107090 1.761579 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0009982 1.1201773 1.0242595 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6115329803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000234 0.000000 0.000164 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.879966804195E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.91D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.79D-06 Max=7.91D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.96D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.99D-07 Max=2.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.14D-08 Max=3.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.24D-09 Max=4.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033702263 0.010383753 0.031022307 2 1 -0.000684772 -0.002587817 -0.000057196 3 6 0.033681370 -0.010377224 0.031014883 4 1 -0.000685864 0.002587355 -0.000058119 5 8 0.006536721 0.002471479 -0.002294996 6 8 0.006548868 -0.002472193 -0.002295109 7 6 0.006496753 0.000002317 -0.001821254 8 1 0.000573934 0.000000565 -0.000337957 9 1 0.000196170 0.000000090 -0.000087026 10 6 -0.001620638 0.001491437 0.000540594 11 6 -0.040395057 0.011963126 -0.029885359 12 6 -0.040410281 -0.011973194 -0.029886881 13 6 -0.001622741 -0.001493480 0.000542526 14 1 0.004141123 -0.000919557 0.000552697 15 1 -0.001308663 0.000649708 -0.000840512 16 1 -0.001309599 -0.000650027 -0.000840272 17 1 0.004141187 0.000918911 0.000552693 18 6 -0.003918973 -0.000254750 -0.000237013 19 1 -0.001824221 0.000546106 0.002277752 20 1 0.001744463 0.000029661 0.000045611 21 6 -0.003906763 0.000257817 -0.000233017 22 1 -0.001822773 -0.000543806 0.002280157 23 1 0.001747494 -0.000030278 0.000045490 ------------------------------------------------------------------- Cartesian Forces: Max 0.040410281 RMS 0.012052773 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 = 0.000005701 at pt 19 Maximum DWI gradient std dev = 0.001440356 at pt 36 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.83637 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429502 0.772664 -0.822919 2 1 0 -0.380289 1.293458 -1.787840 3 6 0 -0.429501 -0.772827 -0.822703 4 1 0 -0.380284 -1.293847 -1.787513 5 8 0 -1.703052 -1.157699 -0.255534 6 8 0 -1.703053 1.157659 -0.255813 7 6 0 -2.347995 0.000043 0.317807 8 1 0 -3.393110 -0.000001 -0.020219 9 1 0 -2.194693 0.000178 1.405761 10 6 0 0.624951 -0.671133 1.472465 11 6 0 0.862944 -1.307493 0.139762 12 6 0 0.863129 1.307542 0.139389 13 6 0 0.625028 0.671630 1.472274 14 1 0 0.348296 -1.291395 2.313316 15 1 0 0.844697 -2.408211 0.171953 16 1 0 0.844987 2.408266 0.171181 17 1 0 0.348438 1.292170 2.312941 18 6 0 2.118264 0.771200 -0.578287 19 1 0 3.043578 1.157461 -0.117056 20 1 0 2.120865 1.151438 -1.617757 21 6 0 2.118051 -0.771543 -0.578242 22 1 0 3.043385 -1.158053 -0.117270 23 1 0 2.120256 -1.151832 -1.617700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097598 0.000000 3 C 1.545490 2.281106 0.000000 4 H 2.281081 2.587305 1.097608 0.000000 5 O 2.381208 3.178968 1.446284 2.028599 0.000000 6 O 1.446293 2.028609 2.381192 3.178947 2.315358 7 C 2.361952 3.158883 2.361930 3.158863 1.443966 8 H 3.166119 3.724864 3.166104 3.724847 2.062022 9 H 2.946124 3.894062 2.946097 3.894044 2.083816 10 C 2.909503 3.936968 2.527847 3.467814 2.939783 11 C 2.631391 3.467885 1.697828 2.293510 2.600582 12 C 1.697948 2.293578 2.631435 3.467889 3.580316 13 C 2.527875 3.467806 2.909537 3.936999 3.428078 14 H 3.834225 4.902223 3.272384 4.165050 3.290121 15 H 3.568097 4.363913 2.299435 2.565520 2.870113 16 H 2.299511 2.565514 3.568120 4.363876 4.403487 17 H 3.272414 4.165027 3.834274 4.902269 4.099699 18 C 2.559484 2.824631 2.989124 3.459680 4.292700 19 H 3.564912 3.812202 4.035620 4.530140 5.282957 20 H 2.698075 2.510950 3.292305 3.501996 4.670129 21 C 2.989058 3.459633 2.559255 2.824326 3.854100 22 H 4.035660 4.530150 3.564684 3.811779 4.748450 23 H 3.291903 3.501588 2.697578 2.510319 4.058720 6 7 8 9 10 6 O 0.000000 7 C 1.443976 0.000000 8 H 2.062031 1.098419 0.000000 9 H 2.083819 1.098701 1.862691 0.000000 10 C 3.427978 3.259160 4.338587 2.899224 0.000000 11 C 3.580195 3.471524 4.455235 3.558356 1.495893 12 C 2.600758 3.471701 4.455414 3.558536 2.397703 13 C 2.939808 3.259247 4.338670 2.899328 1.342763 14 H 4.099552 3.594420 4.594693 2.993094 1.080876 15 H 4.403345 4.001780 4.878054 4.069460 2.181069 16 H 2.870340 4.002021 4.878304 4.069734 3.350292 17 H 3.290168 3.594566 4.594836 2.993282 2.153466 18 C 3.854323 4.620080 5.592980 4.809628 2.918201 19 H 4.748659 5.531527 6.540646 5.576537 3.423462 20 H 4.059221 5.004281 5.855071 5.393617 3.887029 21 C 4.292624 4.619937 5.592813 4.809530 2.538667 22 H 5.283029 5.531497 6.540563 5.576610 2.934820 23 H 4.669709 5.003826 5.854559 5.393257 3.466429 11 12 13 14 15 11 C 0.000000 12 C 2.615035 0.000000 13 C 2.397732 1.495880 0.000000 14 H 2.233710 3.427169 2.153463 0.000000 15 H 1.101340 3.715942 3.350300 2.465589 0.000000 16 H 3.715936 1.101333 2.181085 4.303829 4.816478 17 H 3.427196 2.233712 1.080876 2.583565 4.303826 18 C 2.532270 1.542104 2.538596 3.968433 3.506208 19 H 3.301078 2.200602 2.934516 4.378145 4.199121 20 H 3.273771 2.166525 3.466415 4.956084 4.183631 21 C 1.542098 2.532275 2.918301 3.429780 2.205200 22 H 2.200618 3.301295 3.423863 3.631671 2.545736 23 H 2.166503 3.273569 3.886985 4.314187 2.531481 16 17 18 19 20 16 H 0.000000 17 H 2.465637 0.000000 18 C 2.205204 3.429708 0.000000 19 H 2.545859 3.631365 1.103693 0.000000 20 H 2.531359 4.314126 1.106835 1.761687 0.000000 21 C 3.506211 3.968548 1.542743 2.188686 2.185968 22 H 4.199380 4.378613 2.188699 2.315514 2.904523 23 H 4.183385 4.956049 2.185964 2.904701 2.303271 21 22 23 21 C 0.000000 22 H 1.103689 0.000000 23 H 1.106841 1.761674 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0072406 1.1252726 1.0280087 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0192351339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000273 0.000000 0.000197 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.953041403595E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.74D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.87D-06 Max=6.89D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.73D-07 Max=2.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.94D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.97D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028709911 0.007976746 0.026968533 2 1 -0.000312089 -0.002324632 0.000103910 3 6 0.028688842 -0.007970217 0.026959731 4 1 -0.000313132 0.002324260 0.000102990 5 8 0.007092833 0.002283090 -0.002051195 6 8 0.007105041 -0.002283227 -0.002050865 7 6 0.006587362 0.000002603 -0.001736427 8 1 0.000588131 0.000000599 -0.000337022 9 1 0.000222978 0.000000082 -0.000086554 10 6 -0.001096239 0.001017164 -0.000321318 11 6 -0.035836898 0.010133633 -0.025520018 12 6 -0.035854427 -0.010143992 -0.025523589 13 6 -0.001098356 -0.001019813 -0.000319797 14 1 0.003976450 -0.000830289 0.000406234 15 1 -0.001362593 0.000559501 -0.000857313 16 1 -0.001363587 -0.000559915 -0.000857129 17 1 0.003976524 0.000829642 0.000406190 18 6 -0.004664304 -0.000241172 -0.000056659 19 1 -0.001868770 0.000472274 0.002291664 20 1 0.001669143 0.000092115 0.000118538 21 6 -0.004651653 0.000244225 -0.000052331 22 1 -0.001867195 -0.000469923 0.002293927 23 1 0.001672027 -0.000092755 0.000118504 ------------------------------------------------------------------- Cartesian Forces: Max 0.035854427 RMS 0.010491695 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 = 0.000006140 at pt 19 Maximum DWI gradient std dev = 0.001655800 at pt 36 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 3.09422 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417390 0.775824 -0.811404 2 1 0 -0.381162 1.281516 -1.787299 3 6 0 -0.417399 -0.775984 -0.811193 4 1 0 -0.381162 -1.281906 -1.786977 5 8 0 -1.700501 -1.156948 -0.256201 6 8 0 -1.700498 1.156908 -0.256480 7 6 0 -2.344922 0.000044 0.317027 8 1 0 -3.389826 0.000002 -0.022071 9 1 0 -2.193366 0.000178 1.405291 10 6 0 0.624586 -0.670728 1.472133 11 6 0 0.847435 -1.303259 0.128953 12 6 0 0.847612 1.303304 0.128578 13 6 0 0.624662 0.671224 1.471942 14 1 0 0.369695 -1.295870 2.315471 15 1 0 0.837080 -2.405466 0.167250 16 1 0 0.837364 2.405519 0.166478 17 1 0 0.369837 1.296641 2.315095 18 6 0 2.115923 0.771095 -0.578246 19 1 0 3.033340 1.159844 -0.104372 20 1 0 2.129811 1.152149 -1.616961 21 6 0 2.115716 -0.771435 -0.578198 22 1 0 3.033155 -1.160424 -0.104574 23 1 0 2.129218 -1.152546 -1.616904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099731 0.000000 3 C 1.551807 2.277587 0.000000 4 H 2.277566 2.563423 1.099739 0.000000 5 O 2.385420 3.167179 1.448965 2.024734 0.000000 6 O 1.448976 2.024743 2.385398 3.167158 2.313856 7 C 2.364439 3.150669 2.364412 3.150648 1.443087 8 H 3.171800 3.716230 3.171780 3.716214 2.060866 9 H 2.944394 3.888257 2.944365 3.888239 2.083845 10 C 2.897028 3.930227 2.512049 3.465093 2.937614 11 C 2.608954 3.444203 1.661835 2.276113 2.581032 12 C 1.661936 2.276169 2.608995 3.444205 3.562832 13 C 2.512068 3.465082 2.897068 3.930261 3.425649 14 H 3.832592 4.903001 3.265857 4.170618 3.304316 15 H 3.556974 4.347207 2.277341 2.562323 2.859620 16 H 2.277404 2.562310 3.556998 4.347172 4.394382 17 H 3.265880 4.170595 3.832647 4.903050 4.113144 18 C 2.544024 2.820952 2.977488 3.451271 4.287907 19 H 3.543290 3.808657 4.019281 4.522403 5.272554 20 H 2.697921 2.520067 3.294729 3.501216 4.674921 21 C 2.977419 3.451222 2.543811 2.820660 3.849131 22 H 4.019319 4.522410 3.543082 3.808254 4.736085 23 H 3.294337 3.500814 2.697448 2.519457 4.064269 6 7 8 9 10 6 O 0.000000 7 C 1.443096 0.000000 8 H 2.060875 1.098550 0.000000 9 H 2.083849 1.098766 1.862492 0.000000 10 C 3.425547 3.256099 4.335669 2.897488 0.000000 11 C 3.562716 3.453276 4.435727 3.546049 1.501296 12 C 2.581195 3.453443 4.435895 3.546221 2.398267 13 C 2.937636 3.256185 4.335750 2.897590 1.341952 14 H 4.112997 3.611414 4.612741 3.012881 1.080273 15 H 4.394242 3.991748 4.867120 4.062447 2.181099 16 H 2.859837 3.991982 4.867360 4.062715 3.348628 17 H 3.304362 3.611558 4.612882 3.013066 2.155464 18 C 3.849345 4.614669 5.587234 4.806111 2.916675 19 H 4.736282 5.518008 6.527562 5.562586 3.411519 20 H 4.064751 5.009081 5.859822 5.399158 3.889870 21 C 4.287832 4.614531 5.587073 4.806018 2.537217 22 H 5.272626 5.517984 6.527487 5.562663 2.920105 23 H 4.674512 5.008641 5.859326 5.398812 3.469613 11 12 13 14 15 11 C 0.000000 12 C 2.606563 0.000000 13 C 2.398298 1.501286 0.000000 14 H 2.238113 3.430249 2.155460 0.000000 15 H 1.102921 3.708987 3.348637 2.462622 0.000000 16 H 3.708982 1.102915 2.181114 4.305481 4.810986 17 H 3.430277 2.238117 1.080273 2.592511 4.305479 18 C 2.532219 1.546434 2.537145 3.961723 3.504532 19 H 3.301439 2.202783 2.919802 4.356739 4.196281 20 H 3.274406 2.171127 3.469595 4.955283 4.184637 21 C 1.546427 2.532225 2.916776 3.420079 2.204690 22 H 2.202796 3.301653 3.411917 3.601248 2.539048 23 H 2.171105 3.274206 3.889833 4.310457 2.534292 16 17 18 19 20 16 H 0.000000 17 H 2.462670 0.000000 18 C 2.204693 3.420005 0.000000 19 H 2.539168 3.600942 1.103330 0.000000 20 H 2.534169 4.310389 1.106492 1.761916 0.000000 21 C 3.504535 3.961840 1.542530 2.190065 2.186184 22 H 4.196536 4.357204 2.190079 2.320268 2.907118 23 H 4.184396 4.955255 2.186180 2.907291 2.304695 21 22 23 21 C 0.000000 22 H 1.103326 0.000000 23 H 1.106498 1.761904 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0136912 1.1307940 1.0320591 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4658020173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000319 0.000000 0.000235 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101548909709 A.U. after 11 cycles NFock= 10 Conv=0.68D-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 0.022633376 0.005464822 0.021808104 2 1 -0.000026932 -0.002005168 0.000165878 3 6 0.022613679 -0.005459029 0.021798807 4 1 -0.000027929 0.002004907 0.000164989 5 8 0.007368358 0.001985363 -0.001748944 6 8 0.007380509 -0.001984801 -0.001748153 7 6 0.006503077 0.000002886 -0.001592461 8 1 0.000586364 0.000000634 -0.000324277 9 1 0.000250656 0.000000078 -0.000083543 10 6 -0.000490341 0.000637260 -0.000978706 11 6 -0.029955722 0.007761095 -0.020335387 12 6 -0.029974239 -0.007771166 -0.020340281 13 6 -0.000492613 -0.000640504 -0.000977692 14 1 0.003708692 -0.000705618 0.000266197 15 1 -0.001354306 0.000426819 -0.000818881 16 1 -0.001355358 -0.000427295 -0.000818763 17 1 0.003708748 0.000704992 0.000266102 18 6 -0.005237245 -0.000192383 0.000229467 19 1 -0.001838384 0.000365147 0.002218185 20 1 0.001528944 0.000150703 0.000197400 21 6 -0.005224277 0.000195396 0.000234197 22 1 -0.001836706 -0.000362776 0.002220273 23 1 0.001531649 -0.000151360 0.000197488 ------------------------------------------------------------------- Cartesian Forces: Max 0.029974239 RMS 0.008570080 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 = 0.000006560 at pt 19 Maximum DWI gradient std dev = 0.002175512 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 3.35202 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406036 0.778312 -0.800312 2 1 0 -0.380615 1.268981 -1.786516 3 6 0 -0.406056 -0.778469 -0.800106 4 1 0 -0.380622 -1.269373 -1.786200 5 8 0 -1.697260 -1.156169 -0.256889 6 8 0 -1.697252 1.156129 -0.257168 7 6 0 -2.341178 0.000046 0.316155 8 1 0 -3.385791 0.000007 -0.024247 9 1 0 -2.191498 0.000179 1.404736 10 6 0 0.624522 -0.670420 1.471394 11 6 0 0.831783 -1.299485 0.118643 12 6 0 0.831949 1.299524 0.118265 13 6 0 0.624597 0.670913 1.471203 14 1 0 0.394232 -1.300532 2.317358 15 1 0 0.827831 -2.403074 0.161836 16 1 0 0.828108 2.403123 0.161065 17 1 0 0.394374 1.301299 2.316981 18 6 0 2.112708 0.771002 -0.577982 19 1 0 3.021099 1.161974 -0.089309 20 1 0 2.139796 1.153434 -1.615436 21 6 0 2.112509 -0.771342 -0.577932 22 1 0 3.020927 -1.162537 -0.089496 23 1 0 2.139221 -1.153836 -1.615378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101817 0.000000 3 C 1.556781 2.272819 0.000000 4 H 2.272803 2.538355 1.101823 0.000000 5 O 2.388469 3.155101 1.450844 2.021173 0.000000 6 O 1.450858 2.021181 2.388439 3.155078 2.312298 7 C 2.365792 3.142488 2.365761 3.142468 1.442166 8 H 3.176000 3.707691 3.175973 3.707674 2.059612 9 H 2.942041 3.882428 2.942010 3.882410 2.083845 10 C 2.884705 3.922442 2.496693 3.461355 2.934891 11 C 2.587261 3.420023 1.627207 2.258153 2.560785 12 C 1.627284 2.258193 2.587299 3.420022 3.545147 13 C 2.496702 3.461339 2.884753 3.922480 3.422798 14 H 3.831695 4.903526 3.260612 4.176189 3.319928 15 H 3.545331 4.329019 2.255471 2.557436 2.847137 16 H 2.255520 2.557413 3.545355 4.328984 4.384145 17 H 3.260627 4.176163 3.831756 4.903577 4.127819 18 C 2.528548 2.815172 2.965530 3.440874 4.281698 19 H 3.521076 3.803107 4.001992 4.512493 5.259731 20 H 2.699334 2.528851 3.298237 3.500237 4.680054 21 C 2.965459 3.440822 2.528355 2.814897 3.842590 22 H 4.002028 4.512498 3.520892 3.802729 4.721159 23 H 3.297857 3.499843 2.698889 2.528267 4.069899 6 7 8 9 10 6 O 0.000000 7 C 1.442175 0.000000 8 H 2.059620 1.098676 0.000000 9 H 2.083849 1.098823 1.862345 0.000000 10 C 3.422695 3.252611 4.332323 2.895533 0.000000 11 C 3.545038 3.434454 4.415544 3.533184 1.506192 12 C 2.560931 3.434609 4.415698 3.533347 2.398888 13 C 2.934907 3.252694 4.332401 2.895633 1.341333 14 H 4.127671 3.630259 4.632827 3.034918 1.079690 15 H 4.384009 3.980128 4.854280 4.054229 2.181368 16 H 2.847342 3.980353 4.854509 4.054489 3.347399 17 H 3.319972 3.630401 4.632964 3.035101 2.157698 18 C 3.842790 4.607706 5.579834 4.801201 2.914162 19 H 4.721339 5.501681 6.511731 5.545548 3.396622 20 H 4.070360 5.014028 5.864673 5.404771 3.892431 21 C 4.281624 4.607576 5.579681 4.801113 2.534566 22 H 5.259804 5.501665 6.511666 5.545630 2.901950 23 H 4.679658 5.013605 5.864197 5.404439 3.472199 11 12 13 14 15 11 C 0.000000 12 C 2.599010 0.000000 13 C 2.398920 1.506183 0.000000 14 H 2.241829 3.433351 2.157694 0.000000 15 H 1.104441 3.702857 3.347409 2.459651 0.000000 16 H 3.702854 1.104435 2.181383 4.307541 4.806198 17 H 3.433380 2.241835 1.079689 2.601832 4.307542 18 C 2.532386 1.550626 2.534493 3.953152 3.503284 19 H 3.300777 2.203267 2.901648 4.330867 4.193216 20 H 3.276392 2.176586 3.472175 4.953364 4.186728 21 C 1.550616 2.532392 2.914264 3.408111 2.204587 22 H 2.203277 3.300990 3.397016 3.565321 2.532147 23 H 2.176565 3.276196 3.892401 4.304988 2.537484 16 17 18 19 20 16 H 0.000000 17 H 2.459698 0.000000 18 C 2.204587 3.408034 0.000000 19 H 2.532261 3.565014 1.103102 0.000000 20 H 2.537362 4.304912 1.106028 1.762338 0.000000 21 C 3.503288 3.953270 1.542344 2.191346 2.186760 22 H 4.193467 4.331328 2.191359 2.324511 2.910087 23 H 4.186494 4.953345 2.186755 2.910253 2.307270 21 22 23 21 C 0.000000 22 H 1.103099 0.000000 23 H 1.106034 1.762327 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0202322 1.1368821 1.0365123 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9567411002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000378 0.000000 0.000283 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106516523392 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.32D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.56D-09 Max=4.68D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015619552 0.002952086 0.015532653 2 1 0.000153462 -0.001616400 0.000131183 3 6 0.015603429 -0.002948092 0.015524315 4 1 0.000152561 0.001616232 0.000130405 5 8 0.007213318 0.001542478 -0.001376968 6 8 0.007225138 -0.001541071 -0.001375712 7 6 0.006161218 0.000003144 -0.001363671 8 1 0.000559750 0.000000663 -0.000291974 9 1 0.000278523 0.000000083 -0.000076338 10 6 0.000227668 0.000323038 -0.001370676 11 6 -0.022813678 0.004903960 -0.014428291 12 6 -0.022831076 -0.004912835 -0.014433228 13 6 0.000225118 -0.000326857 -0.001370202 14 1 0.003304426 -0.000533054 0.000139399 15 1 -0.001266782 0.000256025 -0.000714457 16 1 -0.001267863 -0.000256502 -0.000714393 17 1 0.003304421 0.000532467 0.000139252 18 6 -0.005537611 -0.000096849 0.000652145 19 1 -0.001703430 0.000220564 0.002024598 20 1 0.001307847 0.000197017 0.000278942 21 6 -0.005524614 0.000099813 0.000657336 22 1 -0.001701719 -0.000218232 0.002026489 23 1 0.001310342 -0.000197678 0.000279192 ------------------------------------------------------------------- Cartesian Forces: Max 0.022831076 RMS 0.006327534 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 = 0.000006691 at pt 19 Maximum DWI gradient std dev = 0.003330762 at pt 73 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 3.60970 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.396098 0.779835 -0.790324 2 1 0 -0.378670 1.255625 -1.786178 3 6 0 -0.396129 -0.779990 -0.790124 4 1 0 -0.378684 -1.256018 -1.785868 5 8 0 -1.692987 -1.155410 -0.257600 6 8 0 -1.692972 1.155372 -0.257878 7 6 0 -2.336342 0.000049 0.315171 8 1 0 -3.380558 0.000014 -0.026830 9 1 0 -2.188586 0.000179 1.404061 10 6 0 0.625103 -0.670214 1.470152 11 6 0 0.816074 -1.296676 0.109212 12 6 0 0.816227 1.296708 0.108830 13 6 0 0.625176 0.670704 1.469962 14 1 0 0.423835 -1.305270 2.319162 15 1 0 0.816162 -2.401498 0.155637 16 1 0 0.816428 2.401543 0.154866 17 1 0 0.423977 1.306032 2.318783 18 6 0 2.108085 0.770973 -0.577177 19 1 0 3.006054 1.163393 -0.070730 20 1 0 2.151159 1.155617 -1.612605 21 6 0 2.107896 -0.771310 -0.577122 22 1 0 3.005899 -1.163934 -0.070899 23 1 0 2.150608 -1.156026 -1.612544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103813 0.000000 3 C 1.559826 2.266309 0.000000 4 H 2.266299 2.511643 1.103817 0.000000 5 O 2.389747 3.142780 1.451332 2.018197 0.000000 6 O 1.451347 2.018203 2.389710 3.142755 2.310782 7 C 2.365319 3.134425 2.365283 3.134405 1.441200 8 H 3.177743 3.699081 3.177710 3.699064 2.058192 9 H 2.938741 3.876798 2.938710 3.876780 2.083776 10 C 2.873195 3.914090 2.482703 3.457228 2.931567 11 C 2.567182 3.396196 1.595369 2.240631 2.539664 12 C 1.595421 2.240651 2.567216 3.396190 3.527507 13 C 2.482701 3.457207 2.873250 3.914131 3.419509 14 H 3.832605 4.904693 3.258208 4.183029 3.338127 15 H 3.533454 4.309619 2.234591 2.551318 2.831842 16 H 2.234623 2.551282 3.533476 4.309582 4.372552 17 H 3.258214 4.183000 3.832671 4.904746 4.144633 18 C 2.513253 2.807226 2.953289 3.428359 4.273316 19 H 3.498510 3.795738 3.983606 4.500190 5.243354 20 H 2.702939 2.537748 3.303290 3.499445 4.685547 21 C 2.953217 3.428307 2.513083 2.806972 3.833581 22 H 3.983641 4.500194 3.498355 3.795392 4.702601 23 H 3.302925 3.499065 2.702525 2.537195 4.075426 6 7 8 9 10 6 O 0.000000 7 C 1.441208 0.000000 8 H 2.058199 1.098796 0.000000 9 H 2.083781 1.098869 1.862324 0.000000 10 C 3.419404 3.248598 4.328451 2.893206 0.000000 11 C 3.527407 3.414914 4.394500 3.519438 1.510326 12 C 2.539789 3.415053 4.394636 3.519589 2.399689 13 C 2.931577 3.248678 4.328524 2.893302 1.340917 14 H 4.144486 3.652179 4.656270 3.060449 1.079177 15 H 4.372422 3.966252 4.838699 4.044147 2.182155 16 H 2.832029 3.966463 4.838910 4.044396 3.346980 17 H 3.338166 3.652316 4.656401 3.060629 2.160133 18 C 3.833764 4.598210 5.569781 4.793829 2.909950 19 H 4.702758 5.481194 6.491856 5.523799 3.377182 20 H 4.075860 5.018897 5.869412 5.410055 3.894342 21 C 4.273244 4.598090 5.569640 4.793750 2.529867 22 H 5.243427 5.481190 6.491806 5.523888 2.878678 23 H 4.685167 5.018497 5.868962 5.409743 3.473643 11 12 13 14 15 11 C 0.000000 12 C 2.593384 0.000000 13 C 2.399722 1.510318 0.000000 14 H 2.244506 3.436543 2.160128 0.000000 15 H 1.105797 3.698502 3.346991 2.456924 0.000000 16 H 3.698501 1.105794 2.182168 4.310310 4.803041 17 H 3.436573 2.244513 1.079176 2.611303 4.310313 18 C 2.532902 1.554317 2.529793 3.941607 3.502950 19 H 3.298535 2.201218 2.878377 4.298109 4.189907 20 H 3.280373 2.182955 3.473613 4.949587 4.190700 21 C 1.554306 2.532911 2.910054 3.392585 2.205227 22 H 2.201226 3.298746 3.377572 3.521281 2.525437 23 H 2.182935 3.280184 3.894320 4.296781 2.541340 16 17 18 19 20 16 H 0.000000 17 H 2.456969 0.000000 18 C 2.205226 3.392506 0.000000 19 H 2.525544 3.520972 1.103101 0.000000 20 H 2.541219 4.296697 1.105404 1.763033 0.000000 21 C 3.502955 3.941726 1.542283 2.192304 2.187954 22 H 4.190153 4.298562 2.192317 2.327327 2.913375 23 H 4.190474 4.949578 2.187949 2.913535 2.311643 21 22 23 21 C 0.000000 22 H 1.103097 0.000000 23 H 1.105410 1.763024 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0265267 1.1437732 1.0415299 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4971051725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000464 0.000000 0.000356 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110047188042 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.30D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.76D-06 Max=5.03D-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=2.86D-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 0.008243849 0.000750049 0.008406279 2 1 0.000210067 -0.001135850 0.000016316 3 6 0.008233811 -0.000749086 0.008400829 4 1 0.000209364 0.001135692 0.000015792 5 8 0.006368184 0.000910075 -0.000924081 6 8 0.006379098 -0.000907672 -0.000922399 7 6 0.005413611 0.000003308 -0.001005811 8 1 0.000491779 0.000000665 -0.000224786 9 1 0.000303341 0.000000105 -0.000061802 10 6 0.001078778 0.000058450 -0.001395654 11 6 -0.014823083 0.001827997 -0.008206290 12 6 -0.014836647 -0.001834515 -0.008209592 13 6 0.001075914 -0.000062779 -0.001395617 14 1 0.002708114 -0.000295434 0.000029735 15 1 -0.001076089 0.000066614 -0.000531460 16 1 -0.001077125 -0.000067005 -0.000531396 17 1 0.002707986 0.000294886 0.000029580 18 6 -0.005376286 0.000055225 0.001238503 19 1 -0.001419914 0.000041510 0.001658028 20 1 0.000982613 0.000213162 0.000354741 21 6 -0.005363901 -0.000052284 0.001244148 22 1 -0.001418341 -0.000039318 0.001659728 23 1 0.000984877 -0.000213795 0.000355209 ------------------------------------------------------------------- Cartesian Forces: Max 0.014836647 RMS 0.003945154 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 = 0.006057760 at pt 73 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25721 NET REACTION COORDINATE UP TO THIS POINT = 3.86690 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389136 0.779968 -0.783604 2 1 0 -0.375672 1.242127 -1.787792 3 6 0 -0.389176 -0.780123 -0.783409 4 1 0 -0.375696 -1.242525 -1.787488 5 8 0 -1.687259 -1.154911 -0.258282 6 8 0 -1.687233 1.154876 -0.258558 7 6 0 -2.329698 0.000053 0.314158 8 1 0 -3.373469 0.000024 -0.029525 9 1 0 -2.183359 0.000182 1.403272 10 6 0 0.627363 -0.670153 1.468329 11 6 0 0.800784 -1.295985 0.101669 12 6 0 0.800922 1.296010 0.101284 13 6 0 0.627431 0.670636 1.468139 14 1 0 0.461223 -1.309303 2.321449 15 1 0 0.800842 -2.401746 0.148998 16 1 0 0.801093 2.401785 0.148229 17 1 0 0.461361 1.310057 2.321068 18 6 0 2.101066 0.771153 -0.574887 19 1 0 2.987575 1.162895 -0.047372 20 1 0 2.163749 1.159144 -1.607192 21 6 0 2.100893 -0.771485 -0.574823 22 1 0 2.987443 -1.163403 -0.047514 23 1 0 2.163233 -1.159564 -1.607122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105516 0.000000 3 C 1.560091 2.257978 0.000000 4 H 2.257972 2.484651 1.105518 0.000000 5 O 2.388481 3.131366 1.449566 2.016518 0.000000 6 O 1.449581 2.016522 2.388440 3.131339 2.309787 7 C 2.362018 3.127164 2.361981 3.127145 1.440263 8 H 3.175403 3.690678 3.175370 3.690664 2.056577 9 H 2.934234 3.872086 2.934202 3.872068 2.083535 10 C 2.864843 3.907073 2.473008 3.454574 2.928080 11 C 2.551313 3.375814 1.570185 2.226179 2.517901 12 C 1.570212 2.226182 2.551342 3.375803 3.511032 13 C 2.472996 3.454548 2.864901 3.907115 3.416276 14 H 3.837905 4.908773 3.262415 4.193835 3.360778 15 H 3.522654 4.291054 2.217021 2.545194 2.812672 16 H 2.217037 2.545144 3.522674 4.291017 4.359729 17 H 3.262412 4.193802 3.837974 4.908825 4.164815 18 C 2.498949 2.797711 2.941300 3.414622 4.261615 19 H 3.477190 3.787713 3.964785 4.486161 5.222143 20 H 2.709113 2.547187 3.310106 3.499900 4.690914 21 C 2.941232 3.414572 2.498805 2.797486 3.820643 22 H 3.964821 4.486166 3.477068 3.787410 4.679459 23 H 3.309766 3.499543 2.708740 2.546679 4.079912 6 7 8 9 10 6 O 0.000000 7 C 1.440271 0.000000 8 H 2.056582 1.098897 0.000000 9 H 2.083540 1.098901 1.862597 0.000000 10 C 3.416171 3.244302 4.324275 2.890284 0.000000 11 C 3.510942 3.394818 4.372784 3.504188 1.513110 12 C 2.518000 3.394938 4.372897 3.504323 2.400985 13 C 2.928078 3.244375 4.324340 2.890374 1.340789 14 H 4.164671 3.678705 4.684686 3.090569 1.078855 15 H 4.359608 3.949203 4.819257 4.030871 2.183837 16 H 2.812832 3.949393 4.819442 4.031102 3.348081 17 H 3.360805 3.678833 4.684804 3.090739 2.162394 18 C 3.820801 4.584394 5.555411 4.781611 2.902394 19 H 4.679583 5.454933 6.466488 5.494982 3.350823 20 H 4.080306 5.022564 5.873106 5.413265 3.894309 21 C 4.261549 4.584288 5.555287 4.781543 2.521117 22 H 5.222218 5.454945 6.466458 5.495080 2.847991 23 H 4.690560 5.022197 5.872693 5.412979 3.472293 11 12 13 14 15 11 C 0.000000 12 C 2.591995 0.000000 13 C 2.401019 1.513104 0.000000 14 H 2.245641 3.439794 2.162388 0.000000 15 H 1.106773 3.698063 3.348094 2.455263 0.000000 16 H 3.698063 1.106771 2.183849 4.313997 4.803531 17 H 3.439825 2.245649 1.078854 2.619359 4.314002 18 C 2.534071 1.556617 2.521042 3.925066 3.504551 19 H 3.293988 2.195739 2.847695 4.255059 4.186529 20 H 3.287177 2.189731 3.472257 4.942271 4.197815 21 C 1.556606 2.534084 2.902499 3.371373 2.207215 22 H 2.195748 3.294196 3.351202 3.466274 2.520582 23 H 2.189713 3.287003 3.894297 4.284032 2.546189 16 17 18 19 20 16 H 0.000000 17 H 2.455304 0.000000 18 C 2.207212 3.371291 0.000000 19 H 2.520677 3.465966 1.103464 0.000000 20 H 2.546074 4.283939 1.104591 1.764013 0.000000 21 C 3.504559 3.925184 1.542639 2.192314 2.190220 22 H 4.186766 4.255499 2.192326 2.326298 2.916383 23 H 4.197605 4.942274 2.190215 2.916535 2.318708 21 22 23 21 C 0.000000 22 H 1.103460 0.000000 23 H 1.104596 1.764006 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0313866 1.1516542 1.0472028 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0653511141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000580 0.000000 0.000476 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112170297748 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.74D-06 Max=5.34D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.85D-07 Max=1.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.15D-08 Max=3.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.71D-09 Max=3.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002230710 -0.000415934 0.001721712 2 1 0.000134731 -0.000566004 -0.000118981 3 6 0.002227544 0.000413461 0.001720448 4 1 0.000134355 0.000565686 -0.000119111 5 8 0.004475625 0.000131113 -0.000436754 6 8 0.004484521 -0.000127675 -0.000434829 7 6 0.004064324 0.000003191 -0.000472677 8 1 0.000357861 0.000000595 -0.000097894 9 1 0.000312597 0.000000143 -0.000035132 10 6 0.001934554 -0.000135534 -0.000933686 11 6 -0.007445215 -0.000590499 -0.002939873 12 6 -0.007453136 0.000586994 -0.002940513 13 6 0.001931554 0.000130890 -0.000933754 14 1 0.001869515 -0.000003797 -0.000069856 15 1 -0.000765673 -0.000076674 -0.000277389 16 1 -0.000766534 0.000076438 -0.000277240 17 1 0.001869195 0.000003262 -0.000069910 18 6 -0.004399702 0.000229323 0.001884977 19 1 -0.000954951 -0.000120880 0.001074471 20 1 0.000549598 0.000161766 0.000394145 21 6 -0.004389214 -0.000226351 0.001890906 22 1 -0.000953874 0.000122781 0.001076029 23 1 0.000551615 -0.000162295 0.000394914 ------------------------------------------------------------------- Cartesian Forces: Max 0.007453136 RMS 0.001985411 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 = 0.000003539 at pt 33 Maximum DWI gradient std dev = 0.012533416 at pt 49 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25524 NET REACTION COORDINATE UP TO THIS POINT = 4.12215 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387069 0.779165 -0.784458 2 1 0 -0.373595 1.233142 -1.793301 3 6 0 -0.387112 -0.779329 -0.784262 4 1 0 -0.373626 -1.233554 -1.792995 5 8 0 -1.680993 -1.155255 -0.258867 6 8 0 -1.680952 1.155227 -0.259139 7 6 0 -2.321248 0.000061 0.313802 8 1 0 -3.365144 0.000041 -0.029651 9 1 0 -2.173624 0.000187 1.402783 10 6 0 0.633258 -0.670259 1.466439 11 6 0 0.787393 -1.298474 0.097535 12 6 0 0.787515 1.298492 0.097151 13 6 0 0.633318 0.670730 1.466249 14 1 0 0.503958 -1.310493 2.324960 15 1 0 0.782454 -2.404610 0.144038 16 1 0 0.782681 2.404643 0.143276 17 1 0 0.504083 1.311231 2.324578 18 6 0 2.091630 0.771761 -0.569332 19 1 0 2.968725 1.159448 -0.022259 20 1 0 2.174262 1.163098 -1.598061 21 6 0 2.091482 -0.772085 -0.569253 22 1 0 2.968620 -1.159903 -0.022349 23 1 0 2.173805 -1.163536 -1.597968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106364 0.000000 3 C 1.558494 2.251307 0.000000 4 H 2.251303 2.466697 1.106365 0.000000 5 O 2.385889 3.125414 1.446197 2.017148 0.000000 6 O 1.446208 2.017153 2.385851 3.125395 2.310482 7 C 2.356741 3.123095 2.356708 3.123080 1.439664 8 H 3.169495 3.685154 3.169468 3.685148 2.055143 9 H 2.929609 3.869785 2.929579 3.869768 2.082981 10 C 2.865037 3.906737 2.473602 3.457604 2.927056 11 C 2.544377 3.366339 1.557736 2.219523 2.498091 12 C 1.557749 2.219517 2.544402 3.366327 3.498735 13 C 2.473587 3.457578 2.865092 3.906777 3.415594 14 H 3.850854 4.919375 3.277713 4.211131 3.387369 15 H 3.516576 4.280534 2.207071 2.541650 2.791377 16 H 2.207077 2.541598 3.516593 4.280499 4.347906 17 H 3.277706 4.211098 3.850917 4.919422 4.187159 18 C 2.488028 2.790754 2.931935 3.405309 4.247642 19 H 3.462213 3.783269 3.949829 4.475855 5.199395 20 H 2.714732 2.556286 3.316011 3.503380 4.693739 21 C 2.931877 3.405266 2.487913 2.790565 3.804566 22 H 3.949866 4.475862 3.462122 3.783017 4.655627 23 H 3.315714 3.503066 2.714412 2.555845 4.080775 6 7 8 9 10 6 O 0.000000 7 C 1.439670 0.000000 8 H 2.055146 1.098945 0.000000 9 H 2.082986 1.098942 1.863220 0.000000 10 C 3.415492 3.241451 4.321436 2.886543 0.000000 11 C 3.498656 3.375887 4.352686 3.486805 1.514037 12 C 2.498158 3.375984 4.352773 3.486920 2.403066 13 C 2.927038 3.241511 4.321486 2.886621 1.340989 14 H 4.187025 3.707303 4.715044 3.120534 1.078738 15 H 4.347800 3.929914 4.797403 4.013213 2.186088 16 H 2.791499 3.930073 4.797549 4.013416 3.350838 17 H 3.387376 3.707410 4.715139 3.120682 2.163190 18 C 3.804687 4.566064 5.537436 4.762033 2.889747 19 H 4.655709 5.425949 6.439113 5.460621 3.319406 20 H 4.081109 5.021701 5.873468 5.409393 3.889351 21 C 4.247583 4.565980 5.537338 4.761980 2.506158 22 H 5.199464 5.425976 6.439106 5.460722 2.812501 23 H 4.693430 5.021387 5.873116 5.409149 3.465141 11 12 13 14 15 11 C 0.000000 12 C 2.596966 0.000000 13 C 2.403098 1.514031 0.000000 14 H 2.245417 3.442432 2.163183 0.000000 15 H 1.107124 3.703402 3.350850 2.455824 0.000000 16 H 3.703402 1.107123 2.186098 4.317368 4.809253 17 H 3.442462 2.245424 1.078737 2.621724 4.317374 18 C 2.536064 1.556394 2.506087 3.903001 3.508871 19 H 3.288455 2.188897 2.812228 4.205368 4.184488 20 H 3.295116 2.194343 3.465102 4.929367 4.207206 21 C 1.556387 2.536082 2.889848 3.344634 2.210763 22 H 2.188910 3.288649 3.319756 3.406919 2.521171 23 H 2.194329 3.294968 3.889352 4.266070 2.551609 16 17 18 19 20 16 H 0.000000 17 H 2.455860 0.000000 18 C 2.210761 3.344556 0.000000 19 H 2.521250 3.406632 1.104031 0.000000 20 H 2.551506 4.265975 1.103746 1.764749 0.000000 21 C 3.508883 3.903114 1.543846 2.190794 2.193225 22 H 4.184705 4.205772 2.190806 2.319351 2.917227 23 H 4.207025 4.929383 2.193221 2.917364 2.326634 21 22 23 21 C 0.000000 22 H 1.104028 0.000000 23 H 1.103751 1.764743 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0322319 1.1594208 1.0526578 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5254808203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000621 0.000000 0.000615 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113280297021 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.73D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.91D-07 Max=1.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.30D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045473 -0.000204103 -0.001411051 2 1 0.000016730 -0.000113759 -0.000151175 3 6 -0.000045680 0.000200561 -0.001409965 4 1 0.000016630 0.000113280 -0.000151046 5 8 0.001951678 -0.000286790 -0.000240123 6 8 0.001957475 0.000290563 -0.000238508 7 6 0.002367812 0.000002622 0.000121130 8 1 0.000180029 0.000000418 0.000068149 9 1 0.000284114 0.000000156 -0.000000681 10 6 0.002087864 -0.000170938 -0.000245982 11 6 -0.003196804 -0.000958078 -0.000590984 12 6 -0.003200946 0.000956226 -0.000590392 13 6 0.002085307 0.000166424 -0.000245958 14 1 0.000987807 0.000159877 -0.000141272 15 1 -0.000421072 -0.000071555 -0.000071250 16 1 -0.000421679 0.000071401 -0.000070995 17 1 0.000987360 -0.000160364 -0.000141147 18 6 -0.002524729 0.000250598 0.001956064 19 1 -0.000451535 -0.000116479 0.000480279 20 1 0.000176075 0.000044063 0.000315151 21 6 -0.002517472 -0.000247743 0.001961851 22 1 -0.000451268 0.000118011 0.000481668 23 1 0.000177776 -0.000044391 0.000316236 ------------------------------------------------------------------- Cartesian Forces: Max 0.003200946 RMS 0.001033997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000570 at pt 24 Maximum DWI gradient std dev = 0.022144694 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25319 NET REACTION COORDINATE UP TO THIS POINT = 4.37533 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388199 0.778883 -0.791724 2 1 0 -0.374058 1.231601 -1.801142 3 6 0 -0.388243 -0.779063 -0.791523 4 1 0 -0.374092 -1.232040 -1.800825 5 8 0 -1.677186 -1.156006 -0.260491 6 8 0 -1.677128 1.155992 -0.260759 7 6 0 -2.312244 0.000073 0.315929 8 1 0 -3.358374 0.000062 -0.020621 9 1 0 -2.156524 0.000196 1.403888 10 6 0 0.642540 -0.670380 1.465487 11 6 0 0.776058 -1.301490 0.095561 12 6 0 0.776163 1.301499 0.095180 13 6 0 0.642589 0.670828 1.465298 14 1 0 0.544021 -1.309541 2.328694 15 1 0 0.764494 -2.407614 0.141726 16 1 0 0.764691 2.407639 0.140981 17 1 0 0.544121 1.310250 2.328315 18 6 0 2.083100 0.772562 -0.560661 19 1 0 2.954225 1.156499 -0.000946 20 1 0 2.180450 1.164762 -1.587155 21 6 0 2.082981 -0.772870 -0.560551 22 1 0 2.954141 -1.156876 -0.000941 23 1 0 2.180091 -1.165226 -1.587012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106381 0.000000 3 C 1.557946 2.249956 0.000000 4 H 2.249954 2.463641 1.106382 0.000000 5 O 2.384845 3.126086 1.444110 2.019026 0.000000 6 O 1.444116 2.019032 2.384821 3.126084 2.311998 7 C 2.352740 3.123334 2.352717 3.123329 1.439471 8 H 3.165928 3.686881 3.165913 3.686888 2.054367 9 H 2.924729 3.868561 2.924703 3.868547 2.082481 10 C 2.873637 3.914316 2.483631 3.466670 2.931887 11 C 2.543761 3.367016 1.554170 2.218998 2.483212 12 C 1.554177 2.218993 2.543781 3.367008 3.490667 13 C 2.483616 3.466650 2.873680 3.914346 3.420091 14 H 3.868793 4.935161 3.299436 4.231060 3.414852 15 H 3.514797 4.279594 2.202711 2.540051 2.773104 16 H 2.202713 2.540011 3.514810 4.279568 4.338607 17 H 3.299427 4.231035 3.868839 4.935195 4.209339 18 C 2.482086 2.790543 2.927179 3.405030 4.236652 19 H 3.455391 3.784681 3.942526 4.474637 5.183147 20 H 2.716537 2.564326 3.318083 3.509415 4.693331 21 C 2.927133 3.404998 2.482003 2.790399 3.791528 22 H 3.942555 4.474645 3.455329 3.784490 4.638594 23 H 3.317854 3.509174 2.716297 2.563987 4.079010 6 7 8 9 10 6 O 0.000000 7 C 1.439475 0.000000 8 H 2.054369 1.098934 0.000000 9 H 2.082483 1.099047 1.863778 0.000000 10 C 3.420003 3.240639 4.320339 2.878928 0.000000 11 C 3.490602 3.358606 4.336020 3.464988 1.514208 12 C 2.483244 3.358675 4.336076 3.465078 2.404976 13 C 2.931850 3.240679 4.320370 2.878985 1.341209 14 H 4.209230 3.731563 4.739518 3.140640 1.078591 15 H 4.338525 3.910706 4.777165 3.990358 2.187510 16 H 2.773174 3.910819 4.777260 3.990516 3.353124 17 H 3.414827 3.731632 4.739575 3.140747 2.162650 18 C 3.791605 4.547988 5.522503 4.736076 2.874469 19 H 4.638635 5.401243 6.417682 5.424975 3.291170 20 H 4.079253 5.016226 5.872745 5.395544 3.879632 21 C 4.236603 4.547929 5.522436 4.736038 2.488012 22 H 5.183195 5.401273 6.417690 5.425059 2.780394 23 H 4.693095 5.015992 5.872485 5.395361 3.453504 11 12 13 14 15 11 C 0.000000 12 C 2.602990 0.000000 13 C 2.405001 1.514203 0.000000 14 H 2.245170 3.443836 2.162644 0.000000 15 H 1.107148 3.709424 3.353135 2.457072 0.000000 16 H 3.709425 1.107147 2.187518 4.318820 4.815254 17 H 3.443860 2.245176 1.078589 2.619790 4.318825 18 C 2.537849 1.554987 2.487957 3.879728 3.513629 19 H 3.285641 2.184999 2.780181 4.161449 4.185473 20 H 3.299432 2.195670 3.453470 4.912632 4.213767 21 C 1.554982 2.537866 2.874553 3.317251 2.214495 22 H 2.185011 3.285793 3.291448 3.355472 2.525719 23 H 2.195662 3.299321 3.879640 4.246211 2.556556 16 17 18 19 20 16 H 0.000000 17 H 2.457101 0.000000 18 C 2.214494 3.317190 0.000000 19 H 2.525778 3.355249 1.104331 0.000000 20 H 2.556477 4.246133 1.103172 1.764896 0.000000 21 C 3.513641 3.879822 1.545432 2.189677 2.194957 22 H 4.185642 4.161771 2.189687 2.313375 2.916278 23 H 4.213631 4.912654 2.194955 2.916384 2.329988 21 22 23 21 C 0.000000 22 H 1.104329 0.000000 23 H 1.103176 1.764892 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0299648 1.1649415 1.0565961 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7813493710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000579 0.000000 0.000714 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113821477478 A.U. after 10 cycles NFock= 9 Conv=0.62D-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=2.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.70D-06 Max=5.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=9.82D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.95D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.32D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.00D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225538 -0.000019506 -0.000965318 2 1 -0.000011371 0.000005585 -0.000072628 3 6 -0.000225533 0.000017455 -0.000964413 4 1 -0.000011408 -0.000005882 -0.000072519 5 8 0.000217192 -0.000043649 -0.000502666 6 8 0.000220024 0.000046350 -0.000502118 7 6 0.001093163 0.000001732 0.000533096 8 1 0.000065403 0.000000235 0.000173186 9 1 0.000227740 0.000000112 0.000009865 10 6 0.001128341 -0.000108657 0.000069412 11 6 -0.001181308 -0.000245949 -0.000121577 12 6 -0.001183471 0.000244590 -0.000120888 13 6 0.001126902 0.000105006 0.000069263 14 1 0.000395995 0.000115778 -0.000148527 15 1 -0.000162915 -0.000002513 -0.000011429 16 1 -0.000163285 0.000002365 -0.000011175 17 1 0.000395675 -0.000116083 -0.000148337 18 6 -0.000758990 0.000109347 0.001068760 19 1 -0.000149215 -0.000026987 0.000168157 20 1 0.000052774 -0.000008518 0.000152982 21 6 -0.000754709 -0.000107276 0.001073571 22 1 -0.000149440 0.000028110 0.000169184 23 1 0.000053975 0.000008355 0.000154119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183471 RMS 0.000445982 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 = 0.032220939 at pt 49 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25507 NET REACTION COORDINATE UP TO THIS POINT = 4.63040 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390297 0.778888 -0.798208 2 1 0 -0.374158 1.232492 -1.807077 3 6 0 -0.390340 -0.779083 -0.798001 4 1 0 -0.374200 -1.232957 -1.806749 5 8 0 -1.679492 -1.154929 -0.267853 6 8 0 -1.679419 1.154935 -0.268124 7 6 0 -2.300797 0.000092 0.326091 8 1 0 -3.354815 0.000088 0.014985 9 1 0 -2.117933 0.000214 1.410162 10 6 0 0.650721 -0.670450 1.465661 11 6 0 0.768221 -1.302393 0.094510 12 6 0 0.768308 1.302388 0.094138 13 6 0 0.650760 0.670855 1.465472 14 1 0 0.573846 -1.309204 2.331100 15 1 0 0.752058 -2.408468 0.140393 16 1 0 0.752217 2.408477 0.139688 17 1 0 0.573922 1.309861 2.330727 18 6 0 2.079177 0.773057 -0.552205 19 1 0 2.945544 1.155770 0.015938 20 1 0 2.186532 1.165080 -1.577409 21 6 0 2.079102 -0.773341 -0.552035 22 1 0 2.945474 -1.156018 0.016125 23 1 0 2.186342 -1.165598 -1.577163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106270 0.000000 3 C 1.557971 2.250540 0.000000 4 H 2.250541 2.465449 1.106271 0.000000 5 O 2.383894 3.126162 1.443686 2.019424 0.000000 6 O 1.443689 2.019430 2.383888 3.126179 2.309864 7 C 2.349592 3.127484 2.349583 3.127489 1.439744 8 H 3.171149 3.704463 3.171146 3.704481 2.054451 9 H 2.909976 3.861333 2.909959 3.861325 2.083824 10 C 2.882604 3.922038 2.493947 3.474989 2.944433 11 C 2.543785 3.368488 1.553285 2.219174 2.478780 12 C 1.553286 2.219174 2.543796 3.368482 3.487287 13 C 2.493937 3.474979 2.882624 3.922050 3.430449 14 H 3.883589 4.948074 3.316919 4.245750 3.443238 15 H 3.513572 4.279906 2.200125 2.538039 2.765946 16 H 2.200125 2.538023 3.513579 4.279892 4.333262 17 H 3.316909 4.245735 3.883610 4.948087 4.231511 18 C 2.481704 2.793678 2.927127 3.408377 4.233861 19 H 3.454375 3.788099 3.941354 4.477601 5.177917 20 H 2.719622 2.571852 3.320771 3.515754 4.695053 21 C 2.927106 3.408370 2.481668 2.793608 3.788588 22 H 3.941366 4.477611 3.454350 3.788011 4.633676 23 H 3.320672 3.515659 2.719518 2.571696 4.081553 6 7 8 9 10 6 O 0.000000 7 C 1.439745 0.000000 8 H 2.054453 1.098973 0.000000 9 H 2.083823 1.099386 1.864510 0.000000 10 C 3.430393 3.234146 4.312587 2.849265 0.000000 11 C 3.487250 3.342001 4.324606 3.428937 1.514336 12 C 2.478778 3.342033 4.324627 3.428988 2.405617 13 C 2.944389 3.234162 4.312596 2.849294 1.341305 14 H 4.231447 3.741375 4.744788 3.131832 1.078378 15 H 4.333221 3.893015 4.762696 3.956123 2.187993 16 H 2.765959 3.893066 4.762731 3.956210 3.353848 17 H 3.443192 3.741400 4.744802 3.131884 2.162376 18 C 3.788612 4.533548 5.517922 4.697223 2.862863 19 H 4.633678 5.381067 6.405477 5.377543 3.271542 20 H 4.081655 5.011649 5.882130 5.367579 3.871455 21 C 4.233832 4.533522 5.517895 4.697202 2.474259 22 H 5.177927 5.381080 6.405484 5.377573 2.757321 23 H 4.694951 5.011549 5.882022 5.367496 3.444138 11 12 13 14 15 11 C 0.000000 12 C 2.604782 0.000000 13 C 2.405627 1.514335 0.000000 14 H 2.245030 3.444158 2.162373 0.000000 15 H 1.107144 3.711180 3.353852 2.457506 0.000000 16 H 3.711180 1.107144 2.187997 4.319173 4.816945 17 H 3.444168 2.245033 1.078378 2.619065 4.319174 18 C 2.538571 1.554455 2.474236 3.862031 3.516112 19 H 3.284734 2.183568 2.757231 4.130499 4.186963 20 H 3.300810 2.196424 3.444122 4.898906 4.216492 21 C 1.554454 2.538577 2.862900 3.296272 2.216787 22 H 2.183575 3.284798 3.271663 3.317709 2.528863 23 H 2.196422 3.300761 3.871460 4.230282 2.559667 16 17 18 19 20 16 H 0.000000 17 H 2.457518 0.000000 18 C 2.216786 3.296248 0.000000 19 H 2.528888 3.317617 1.104467 0.000000 20 H 2.559632 4.230248 1.102837 1.764920 0.000000 21 C 3.516116 3.862074 1.546398 2.189699 2.195543 22 H 4.187036 4.130641 2.189703 2.311787 2.915963 23 H 4.216433 4.898918 2.195543 2.916009 2.330679 21 22 23 21 C 0.000000 22 H 1.104467 0.000000 23 H 1.102839 1.764920 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0281859 1.1669123 1.0586754 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8808814046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000820 0.000000 0.001003 Rot= 1.000000 0.000000 -0.000157 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114008763046 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.16D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.65D-06 Max=5.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=9.96D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.94D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.24D-08 Max=3.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.90D-09 Max=3.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049201 0.000006689 -0.000127829 2 1 0.000007311 0.000000459 -0.000007672 3 6 -0.000049173 -0.000006871 -0.000127680 4 1 0.000007269 -0.000000480 -0.000007667 5 8 -0.000303383 0.000197014 -0.000394571 6 8 -0.000303261 -0.000196125 -0.000395212 7 6 0.000456586 0.000000541 0.000505941 8 1 0.000188212 0.000000069 0.000187108 9 1 0.000121167 0.000000021 -0.000159517 10 6 0.000105272 -0.000052680 0.000077282 11 6 -0.000132063 0.000001853 0.000036632 12 6 -0.000132734 -0.000002362 0.000037281 13 6 0.000105270 0.000051166 0.000077252 14 1 0.000051814 0.000052830 -0.000091619 15 1 -0.000015932 0.000010144 0.000003672 16 1 -0.000016046 -0.000010213 0.000003819 17 1 0.000051786 -0.000052926 -0.000091471 18 6 -0.000030336 0.000020957 0.000178350 19 1 -0.000026590 -0.000004809 0.000015826 20 1 0.000009642 -0.000005615 0.000041329 21 6 -0.000028653 -0.000020654 0.000180441 22 1 -0.000027053 0.000005344 0.000016071 23 1 0.000010098 0.000005646 0.000042233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505941 RMS 0.000140623 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000235 at pt 15 Maximum DWI gradient std dev = 0.088166286 at pt 39 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24029 NET REACTION COORDINATE UP TO THIS POINT = 4.87069 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390598 0.779222 -0.801728 2 1 0 -0.372115 1.233330 -1.810165 3 6 0 -0.390640 -0.779415 -0.801520 4 1 0 -0.372173 -1.233794 -1.809835 5 8 0 -1.683328 -1.152313 -0.276993 6 8 0 -1.683260 1.152330 -0.277287 7 6 0 -2.285034 0.000105 0.342899 8 1 0 -3.349257 0.000101 0.069010 9 1 0 -2.063788 0.000237 1.420126 10 6 0 0.649186 -0.670493 1.465711 11 6 0 0.765434 -1.302383 0.094419 12 6 0 0.765512 1.302368 0.094060 13 6 0 0.649228 0.670863 1.465527 14 1 0 0.575677 -1.309262 2.331192 15 1 0 0.748653 -2.408440 0.140320 16 1 0 0.748798 2.408439 0.139657 17 1 0 0.575757 1.309875 2.330832 18 6 0 2.078465 0.773140 -0.548263 19 1 0 2.942940 1.155808 0.022756 20 1 0 2.189225 1.165111 -1.573031 21 6 0 2.078420 -0.773411 -0.548048 22 1 0 2.942872 -1.155971 0.023079 23 1 0 2.189159 -1.165673 -1.572707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106120 0.000000 3 C 1.558638 2.251412 0.000000 4 H 2.251412 2.467125 1.106120 0.000000 5 O 2.382714 3.124290 1.444030 2.018755 0.000000 6 O 1.444030 2.018756 2.382714 3.124299 2.304643 7 C 2.346504 3.133015 2.346502 3.133019 1.440272 8 H 3.181019 3.730352 3.181019 3.730360 2.055017 9 H 2.888428 3.849293 2.888423 3.849291 2.086464 10 C 2.885152 3.924151 2.496685 3.477022 2.951235 11 C 2.544124 3.369169 1.553289 2.219242 2.481310 12 C 1.553289 2.219242 2.544125 3.369164 3.487112 13 C 2.496682 3.477020 2.885157 3.924152 3.435281 14 H 3.887241 4.951154 3.320902 4.248790 3.454036 15 H 3.513764 4.280538 2.199721 2.537548 2.768851 16 H 2.199721 2.537544 3.513765 4.280532 4.332180 17 H 3.320898 4.248786 3.887246 4.951156 4.238700 18 C 2.482046 2.794551 2.927635 3.409541 4.234624 19 H 3.454571 3.788826 3.941735 4.478678 5.178766 20 H 2.720166 2.573198 3.321463 3.517326 4.695405 21 C 2.927639 3.409556 2.482043 2.794541 3.790485 22 H 3.941738 4.478692 3.454570 3.788819 4.635922 23 H 3.321471 3.517347 2.720163 2.573187 4.083529 6 7 8 9 10 6 O 0.000000 7 C 1.440272 0.000000 8 H 2.055018 1.098902 0.000000 9 H 2.086464 1.099713 1.864925 0.000000 10 C 3.435263 3.212484 4.288125 2.795028 0.000000 11 C 3.487103 3.326195 4.315992 3.385087 1.514345 12 C 2.481309 3.326205 4.315999 3.385105 2.405647 13 C 2.951222 3.212491 4.288130 2.795041 1.341356 14 H 4.238679 3.721749 4.715613 3.084089 1.078187 15 H 4.332169 3.878838 4.753843 3.917838 2.187925 16 H 2.768855 3.878855 4.753855 3.917867 3.353828 17 H 3.454022 3.721760 4.715621 3.084110 2.162332 18 C 3.790486 4.520162 5.517135 4.650827 2.860595 19 H 4.635921 5.363753 6.397620 5.324970 3.267843 20 H 4.083535 5.004699 5.893075 5.329544 3.869769 21 C 4.234622 4.520159 5.517133 4.650820 2.471543 22 H 5.178761 5.363748 6.397616 5.324960 2.752793 23 H 4.695411 5.004696 5.893074 5.329536 3.442195 11 12 13 14 15 11 C 0.000000 12 C 2.604751 0.000000 13 C 2.405647 1.514345 0.000000 14 H 2.244818 3.444039 2.162332 0.000000 15 H 1.107136 3.711135 3.353828 2.457241 0.000000 16 H 3.711135 1.107136 2.187925 4.319039 4.816879 17 H 3.444040 2.244818 1.078187 2.619136 4.319039 18 C 2.538678 1.554512 2.471543 3.858241 3.516390 19 H 3.284717 2.183519 2.752794 4.124243 4.187192 20 H 3.300923 2.196586 3.442194 4.895816 4.216763 21 C 1.554512 2.538678 2.860594 3.291716 2.217082 22 H 2.183520 3.284717 3.267840 3.309757 2.529233 23 H 2.196587 3.300926 3.869770 4.226627 2.560077 16 17 18 19 20 16 H 0.000000 17 H 2.457241 0.000000 18 C 2.217081 3.291717 0.000000 19 H 2.529231 3.309759 1.104452 0.000000 20 H 2.560076 4.226627 1.102750 1.764854 0.000000 21 C 3.516390 3.858241 1.546551 2.189771 2.195617 22 H 4.187191 4.124239 2.189771 2.311779 2.915985 23 H 4.216765 4.895817 2.195617 2.915984 2.330784 21 22 23 21 C 0.000000 22 H 1.104452 0.000000 23 H 1.102751 1.764854 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267703 1.1685136 1.0611520 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9883421112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\IRC Diels-Alder Endo PM6 2.chk" B after Tr= 0.000698 0.000000 0.000952 Rot= 1.000000 0.000000 -0.000210 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056308221 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.62D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.10D-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 -0.000032651 0.000007664 -0.000035518 2 1 0.000004091 -0.000003694 -0.000000826 3 6 -0.000032582 -0.000007615 -0.000035446 4 1 0.000004072 0.000003679 -0.000000841 5 8 -0.000125872 0.000215380 0.000146514 6 8 -0.000125999 -0.000215546 0.000146475 7 6 0.000048326 0.000000226 0.000033813 8 1 0.000384790 0.000000028 0.000094647 9 1 -0.000056808 0.000000005 -0.000373321 10 6 -0.000015495 -0.000008111 -0.000003138 11 6 -0.000013948 -0.000001412 -0.000009730 12 6 -0.000014094 0.000001375 -0.000009617 13 6 -0.000015532 0.000007992 -0.000003105 14 1 -0.000001734 0.000000762 -0.000002502 15 1 -0.000000586 0.000000614 -0.000000568 16 1 -0.000000602 -0.000000615 -0.000000555 17 1 -0.000001738 -0.000000782 -0.000002501 18 6 0.000000775 0.000001586 0.000021498 19 1 -0.000003500 -0.000000705 0.000001606 20 1 0.000000925 -0.000000815 0.000004941 21 6 0.000000868 -0.000001644 0.000021525 22 1 -0.000003628 0.000000761 0.000001541 23 1 0.000000921 0.000000868 0.000005106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384790 RMS 0.000083202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000809 at pt 23 Maximum DWI gradient std dev = 0.430045116 at pt 139 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25100 NET REACTION COORDINATE UP TO THIS POINT = 5.12169 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000320 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 -5.12169 2 -0.10785 -4.87069 3 -0.10767 -4.63040 4 -0.10712 -4.37533 5 -0.10601 -4.12215 6 -0.10389 -3.86690 7 -0.10036 -3.60970 8 -0.09539 -3.35202 9 -0.08915 -3.09422 10 -0.08184 -2.83637 11 -0.07369 -2.57852 12 -0.06491 -2.32066 13 -0.05571 -2.06281 14 -0.04627 -1.80495 15 -0.03681 -1.54710 16 -0.02758 -1.28926 17 -0.01889 -1.03142 18 -0.01117 -0.77358 19 -0.00505 -0.51573 20 -0.00122 -0.25789 21 0.00000 0.00000 22 -0.00096 0.25779 23 -0.00328 0.51556 24 -0.00630 0.77334 25 -0.00962 1.03114 26 -0.01298 1.28895 27 -0.01627 1.54677 28 -0.01940 1.80460 29 -0.02234 2.06245 30 -0.02508 2.32030 31 -0.02760 2.57817 32 -0.02991 2.83604 33 -0.03201 3.09391 34 -0.03392 3.35178 35 -0.03565 3.60965 36 -0.03720 3.86752 37 -0.03860 4.12539 38 -0.03986 4.38325 39 -0.04098 4.64111 40 -0.04198 4.89896 41 -0.04288 5.15680 42 -0.04368 5.41465 43 -0.04440 5.67249 44 -0.04505 5.93034 45 -0.04562 6.18819 46 -0.04614 6.44605 47 -0.04661 6.70392 48 -0.04703 6.96179 49 -0.04741 7.21967 50 -0.04775 7.47756 51 -0.04806 7.73545 52 -0.04833 7.99334 53 -0.04858 8.25123 54 -0.04880 8.50913 55 -0.04899 8.76702 56 -0.04916 9.02492 57 -0.04931 9.28282 58 -0.04945 9.54071 59 -0.04956 9.79861 60 -0.04966 10.05651 61 -0.04975 10.31441 62 -0.04983 10.57231 63 -0.04989 10.83022 64 -0.04994 11.08812 65 -0.04999 11.34601 66 -0.05003 11.60391 -------------------------------------------------------------------------- Total number of points: 65 Total number of gradient calculations: 66 Total number of Hessian calculations: 66 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390598 0.779222 -0.801728 2 1 0 -0.372115 1.233330 -1.810165 3 6 0 -0.390640 -0.779415 -0.801520 4 1 0 -0.372173 -1.233794 -1.809835 5 8 0 -1.683328 -1.152313 -0.276993 6 8 0 -1.683260 1.152330 -0.277287 7 6 0 -2.285034 0.000105 0.342899 8 1 0 -3.349257 0.000101 0.069010 9 1 0 -2.063788 0.000237 1.420126 10 6 0 0.649186 -0.670493 1.465711 11 6 0 0.765434 -1.302383 0.094419 12 6 0 0.765512 1.302368 0.094060 13 6 0 0.649228 0.670863 1.465527 14 1 0 0.575677 -1.309262 2.331192 15 1 0 0.748653 -2.408440 0.140320 16 1 0 0.748798 2.408439 0.139657 17 1 0 0.575757 1.309875 2.330832 18 6 0 2.078465 0.773140 -0.548263 19 1 0 2.942940 1.155808 0.022756 20 1 0 2.189225 1.165111 -1.573031 21 6 0 2.078420 -0.773411 -0.548048 22 1 0 2.942872 -1.155971 0.023079 23 1 0 2.189159 -1.165673 -1.572707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106120 0.000000 3 C 1.558638 2.251412 0.000000 4 H 2.251412 2.467125 1.106120 0.000000 5 O 2.382714 3.124290 1.444030 2.018755 0.000000 6 O 1.444030 2.018756 2.382714 3.124299 2.304643 7 C 2.346504 3.133015 2.346502 3.133019 1.440272 8 H 3.181019 3.730352 3.181019 3.730360 2.055017 9 H 2.888428 3.849293 2.888423 3.849291 2.086464 10 C 2.885152 3.924151 2.496685 3.477022 2.951235 11 C 2.544124 3.369169 1.553289 2.219242 2.481310 12 C 1.553289 2.219242 2.544125 3.369164 3.487112 13 C 2.496682 3.477020 2.885157 3.924152 3.435281 14 H 3.887241 4.951154 3.320902 4.248790 3.454036 15 H 3.513764 4.280538 2.199721 2.537548 2.768851 16 H 2.199721 2.537544 3.513765 4.280532 4.332180 17 H 3.320898 4.248786 3.887246 4.951156 4.238700 18 C 2.482046 2.794551 2.927635 3.409541 4.234624 19 H 3.454571 3.788826 3.941735 4.478678 5.178766 20 H 2.720166 2.573198 3.321463 3.517326 4.695405 21 C 2.927639 3.409556 2.482043 2.794541 3.790485 22 H 3.941738 4.478692 3.454570 3.788819 4.635922 23 H 3.321471 3.517347 2.720163 2.573187 4.083529 6 7 8 9 10 6 O 0.000000 7 C 1.440272 0.000000 8 H 2.055018 1.098902 0.000000 9 H 2.086464 1.099713 1.864925 0.000000 10 C 3.435263 3.212484 4.288125 2.795028 0.000000 11 C 3.487103 3.326195 4.315992 3.385087 1.514345 12 C 2.481309 3.326205 4.315999 3.385105 2.405647 13 C 2.951222 3.212491 4.288130 2.795041 1.341356 14 H 4.238679 3.721749 4.715613 3.084089 1.078187 15 H 4.332169 3.878838 4.753843 3.917838 2.187925 16 H 2.768855 3.878855 4.753855 3.917867 3.353828 17 H 3.454022 3.721760 4.715621 3.084110 2.162332 18 C 3.790486 4.520162 5.517135 4.650827 2.860595 19 H 4.635921 5.363753 6.397620 5.324970 3.267843 20 H 4.083535 5.004699 5.893075 5.329544 3.869769 21 C 4.234622 4.520159 5.517133 4.650820 2.471543 22 H 5.178761 5.363748 6.397616 5.324960 2.752793 23 H 4.695411 5.004696 5.893074 5.329536 3.442195 11 12 13 14 15 11 C 0.000000 12 C 2.604751 0.000000 13 C 2.405647 1.514345 0.000000 14 H 2.244818 3.444039 2.162332 0.000000 15 H 1.107136 3.711135 3.353828 2.457241 0.000000 16 H 3.711135 1.107136 2.187925 4.319039 4.816879 17 H 3.444040 2.244818 1.078187 2.619136 4.319039 18 C 2.538678 1.554512 2.471543 3.858241 3.516390 19 H 3.284717 2.183519 2.752794 4.124243 4.187192 20 H 3.300923 2.196586 3.442194 4.895816 4.216763 21 C 1.554512 2.538678 2.860594 3.291716 2.217082 22 H 2.183520 3.284717 3.267840 3.309757 2.529233 23 H 2.196587 3.300926 3.869770 4.226627 2.560077 16 17 18 19 20 16 H 0.000000 17 H 2.457241 0.000000 18 C 2.217081 3.291717 0.000000 19 H 2.529231 3.309759 1.104452 0.000000 20 H 2.560076 4.226627 1.102750 1.764854 0.000000 21 C 3.516390 3.858241 1.546551 2.189771 2.195617 22 H 4.187191 4.124239 2.189771 2.311779 2.915985 23 H 4.216765 4.895817 2.195617 2.915984 2.330784 21 22 23 21 C 0.000000 22 H 1.104452 0.000000 23 H 1.102751 1.764854 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267703 1.1685136 1.0611520 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16087 -1.10565 -1.04401 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95214 -0.85726 -0.80242 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63756 -0.61710 -0.58682 Alpha occ. eigenvalues -- -0.55831 -0.53877 -0.51919 -0.51495 -0.50929 Alpha occ. eigenvalues -- -0.48823 -0.48545 -0.47210 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38062 -0.37890 -0.35036 Alpha virt. eigenvalues -- 0.03703 0.06154 0.08177 0.11362 0.12288 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19105 Alpha virt. eigenvalues -- 0.19564 0.20017 0.20334 0.20883 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22706 0.22744 Alpha virt. eigenvalues -- 0.23015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.899112 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862706 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899112 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862706 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.483917 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.483918 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.773298 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865739 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.883922 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.159088 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.122502 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122502 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.159086 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854599 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.858974 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.858974 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854599 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271158 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.858614 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867850 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.271158 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 0.867850 Mulliken charges: 1 1 C 0.100888 2 H 0.137294 3 C 0.100888 4 H 0.137294 5 O -0.483917 6 O -0.483918 7 C 0.226702 8 H 0.134261 9 H 0.116078 10 C -0.159088 11 C -0.122502 12 C -0.122502 13 C -0.159086 14 H 0.145401 15 H 0.141026 16 H 0.141026 17 H 0.145401 18 C -0.271158 19 H 0.141386 20 H 0.132150 21 C -0.271158 22 H 0.141386 23 H 0.132150 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238182 3 C 0.238182 5 O -0.483917 6 O -0.483918 7 C 0.477041 10 C -0.013688 11 C 0.018524 12 C 0.018524 13 C -0.013686 18 C 0.002378 21 C 0.002378 APT charges: 1 1 C 0.100888 2 H 0.137294 3 C 0.100888 4 H 0.137294 5 O -0.483917 6 O -0.483918 7 C 0.226702 8 H 0.134261 9 H 0.116078 10 C -0.159088 11 C -0.122502 12 C -0.122502 13 C -0.159086 14 H 0.145401 15 H 0.141026 16 H 0.141026 17 H 0.145401 18 C -0.271158 19 H 0.141386 20 H 0.132150 21 C -0.271158 22 H 0.141386 23 H 0.132150 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.238182 3 C 0.238182 5 O -0.483917 6 O -0.483918 7 C 0.477041 10 C -0.013688 11 C 0.018524 12 C 0.018524 13 C -0.013686 18 C 0.002378 21 C 0.002378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2728 Y= -0.0001 Z= -0.0527 Tot= 2.2734 N-N= 3.879883421112D+02 E-N=-6.995788935750D+02 KE=-3.767441056752D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.560 0.000 61.820 -5.064 -0.002 43.106 This type of calculation cannot be archived. There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 5 minutes 19.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 03 16:28:31 2017.