Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7040. 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 17-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii \endo\JOH endo IRC AM1 v4.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,recorrect=never,calcall) am1 geom=connecti vity integral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,26=1,38=1,42=50,44=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=700000,71=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=10,22=1,26=1,42=50,44=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=700000,71=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=10,22=1,26=1,42=50,44=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 O 2.15511 0.00005 0.21851 C 0.27736 0.70421 -1.02599 H -0.14227 1.34886 -1.80242 C 0.27738 -0.70428 -1.02589 H -0.14214 -1.34901 -1.80232 C 1.46722 -1.13955 -0.24314 C 1.46711 1.13967 -0.24328 O 1.94978 -2.21953 0.05785 O 1.94971 2.2196 0.05775 C -1.30386 1.35727 0.29683 C -0.84645 0.69875 1.43599 C -0.84632 -0.6985 1.43611 C -1.30349 -1.35726 0.29696 H -1.15396 2.44431 0.19156 H -0.34952 1.25462 2.2456 H -0.34925 -1.25416 2.24576 H -1.15322 -2.44426 0.19178 C -2.40196 0.7613 -0.51598 H -2.35276 1.14416 -1.56995 H -3.37661 1.12926 -0.08842 C -2.40173 -0.76167 -0.51595 H -2.35232 -1.14456 -1.5699 H -3.37634 -1.12988 -0.08851 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 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 8 0 2.155113 0.000054 0.218510 2 6 0 0.277359 0.704210 -1.025989 3 1 0 -0.142267 1.348859 -1.802418 4 6 0 0.277383 -0.704277 -1.025893 5 1 0 -0.142140 -1.349011 -1.802315 6 6 0 1.467221 -1.139550 -0.243136 7 6 0 1.467111 1.139669 -0.243284 8 8 0 1.949776 -2.219527 0.057847 9 8 0 1.949712 2.219598 0.057750 10 6 0 -1.303862 1.357270 0.296832 11 6 0 -0.846450 0.698745 1.435994 12 6 0 -0.846321 -0.698497 1.436106 13 6 0 -1.303486 -1.357260 0.296963 14 1 0 -1.153956 2.444308 0.191563 15 1 0 -0.349522 1.254618 2.245596 16 1 0 -0.349254 -1.254163 2.245762 17 1 0 -1.153215 -2.444263 0.191784 18 6 0 -2.401958 0.761303 -0.515982 19 1 0 -2.352763 1.144162 -1.569945 20 1 0 -3.376609 1.129259 -0.088417 21 6 0 -2.401734 -0.761667 -0.515954 22 1 0 -2.352323 -1.144562 -1.569901 23 1 0 -3.376337 -1.129884 -0.088508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360206 0.000000 3 H 3.343857 1.092932 0.000000 4 C 2.360190 1.408487 2.234830 0.000000 5 H 3.343813 2.234811 2.697870 1.092938 0.000000 6 C 1.408905 2.329823 3.348729 1.489257 2.250546 7 C 1.409015 1.489214 2.250501 2.329822 3.348701 8 O 2.234841 3.538349 4.535483 2.503472 2.931572 9 O 2.234817 2.503528 2.931686 3.538363 4.535489 10 C 3.716541 2.162546 2.399213 2.915461 3.616625 11 C 3.313580 2.706350 3.377252 3.048337 3.895639 12 C 3.313475 3.048303 3.895561 2.706323 3.377338 13 C 3.716229 2.915292 3.616477 2.162286 2.399117 14 H 4.114005 2.561062 2.489876 3.666677 4.403248 15 H 3.457774 3.376270 4.054412 3.864314 4.817414 16 H 3.457552 3.864223 4.817295 3.376208 4.054482 17 H 4.113446 3.666387 4.403025 2.560644 2.489635 18 C 4.678234 2.728023 2.665773 3.096256 3.348859 19 H 4.982821 2.721579 2.232093 3.260428 3.340174 20 H 5.654137 3.796208 3.667014 4.194326 4.420527 21 C 4.678088 3.096203 3.348806 2.727819 2.665607 22 H 4.982524 3.260219 3.339994 2.721240 2.231754 23 H 5.654022 4.194314 4.420505 3.795984 3.666767 6 7 8 9 10 6 C 0.000000 7 C 2.279219 0.000000 8 O 1.220574 3.407028 0.000000 9 O 3.406935 1.220562 4.439124 0.000000 10 C 3.768896 2.831495 4.841151 3.374391 0.000000 11 C 3.398805 2.892568 4.270185 3.468583 1.393043 12 C 2.892552 3.398701 3.468614 4.270005 2.394465 13 C 2.831240 3.768650 3.374076 4.840912 2.714530 14 H 4.461341 2.959926 5.603783 3.114668 1.102363 15 H 3.902100 3.083487 4.705602 3.317278 2.172322 16 H 3.083397 3.901918 3.317294 4.705279 3.395465 17 H 2.959412 4.460937 3.114001 5.603367 3.805966 18 C 4.319517 3.897078 5.305866 4.625237 1.490523 19 H 4.644141 4.043697 5.698768 4.724113 2.151852 20 H 5.351086 4.846206 6.293341 5.438741 2.120539 21 C 3.896926 4.319419 4.624958 5.305860 2.521079 22 H 4.043420 4.643888 4.723682 5.698625 3.292890 23 H 4.846035 5.351057 5.438402 6.293426 3.260303 11 12 13 14 15 11 C 0.000000 12 C 1.397243 0.000000 13 C 2.394458 1.393059 0.000000 14 H 2.165676 3.394223 3.805967 0.000000 15 H 1.100631 2.171806 3.395456 2.506298 0.000000 16 H 2.171815 1.100629 2.172327 4.306502 2.508780 17 H 3.394210 2.165691 1.102370 4.888571 4.306482 18 C 2.496743 2.891655 2.521077 2.211478 3.475941 19 H 3.391614 3.834202 3.292939 2.496083 4.310863 20 H 2.985109 3.473790 3.260236 2.597678 3.824473 21 C 2.891680 2.496765 1.490542 3.512236 3.987874 22 H 3.834167 3.391621 2.151856 4.173587 4.932068 23 H 3.473949 2.985218 2.120613 4.218088 4.505053 16 17 18 19 20 16 H 0.000000 17 H 2.506296 0.000000 18 C 3.987847 3.512256 0.000000 19 H 4.932103 4.173656 1.122426 0.000000 20 H 4.504883 4.218063 1.126121 1.800947 0.000000 21 C 3.475961 2.211520 1.522970 2.178413 2.169970 22 H 4.310869 2.496121 2.178424 2.288724 2.900727 23 H 3.824591 2.597773 2.169962 2.900629 2.259143 21 22 23 21 C 0.000000 22 H 1.122432 0.000000 23 H 1.126120 1.800929 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2578327 0.8579621 0.6508684 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6127548938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047828000E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.14D-04 Max=7.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.93D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.83D-05 Max=4.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.45D-06 Max=8.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.45D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.10D-07 Max=4.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=7.87D-08 Max=1.32D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=2.10D-08 Max=2.68D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.83D-09 Max=3.63D-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 -- -1.55275 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64366 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02873 0.05602 0.06849 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.258661 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206942 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.826736 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.206860 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.826739 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678897 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.678875 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265280 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265234 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083386 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150371 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150336 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.083429 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861284 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847292 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847291 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861277 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140046 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.909892 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.900617 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140035 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.909900 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900621 Mulliken charges: 1 1 O -0.258661 2 C -0.206942 3 H 0.173264 4 C -0.206860 5 H 0.173261 6 C 0.321103 7 C 0.321125 8 O -0.265280 9 O -0.265234 10 C -0.083386 11 C -0.150371 12 C -0.150336 13 C -0.083429 14 H 0.138716 15 H 0.152708 16 H 0.152709 17 H 0.138723 18 C -0.140046 19 H 0.090108 20 H 0.099383 21 C -0.140035 22 H 0.090100 23 H 0.099379 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.258661 2 C -0.033678 4 C -0.033599 6 C 0.321103 7 C 0.321125 8 O -0.265280 9 O -0.265234 10 C 0.055330 11 C 0.002337 12 C 0.002373 13 C 0.055295 18 C 0.049445 21 C 0.049444 APT charges: 1 1 O -0.258661 2 C -0.206942 3 H 0.173264 4 C -0.206860 5 H 0.173261 6 C 0.321103 7 C 0.321125 8 O -0.265280 9 O -0.265234 10 C -0.083386 11 C -0.150371 12 C -0.150336 13 C -0.083429 14 H 0.138716 15 H 0.152708 16 H 0.152709 17 H 0.138723 18 C -0.140046 19 H 0.090108 20 H 0.099383 21 C -0.140035 22 H 0.090100 23 H 0.099379 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.258661 2 C -0.033678 4 C -0.033599 6 C 0.321103 7 C 0.321125 8 O -0.265280 9 O -0.265234 10 C 0.055330 11 C 0.002337 12 C 0.002373 13 C 0.055295 18 C 0.049445 21 C 0.049444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8578 Y= 0.0005 Z= -1.9276 Tot= 6.1668 N-N= 4.686127548938D+02 E-N=-8.394291914260D+02 KE=-4.711685598224D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.332 -0.003 116.032 -0.816 -0.002 72.218 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000556 0.000033962 -0.000008701 2 6 -0.000004990 0.000006996 -0.000015510 3 1 -0.000000494 -0.000002062 0.000000489 4 6 0.000012427 0.000006733 -0.000011875 5 1 0.000002778 0.000001177 0.000000751 6 6 -0.000028211 -0.000028917 -0.000004737 7 6 0.000005828 -0.000022730 0.000028544 8 8 0.000001847 0.000006087 0.000002667 9 8 -0.000003871 0.000006006 -0.000004907 10 6 0.000011520 -0.000002746 0.000010736 11 6 -0.000011329 0.000004674 0.000006763 12 6 -0.000000050 -0.000006215 -0.000011231 13 6 0.000001019 0.000001048 0.000007386 14 1 0.000004914 -0.000000665 -0.000003517 15 1 0.000003061 0.000000262 -0.000001791 16 1 0.000000677 0.000000090 0.000000790 17 1 -0.000006311 0.000001278 0.000003141 18 6 0.000002238 -0.000005382 -0.000000309 19 1 0.000001196 0.000000724 -0.000001472 20 1 -0.000000191 -0.000001860 -0.000002570 21 6 0.000004303 -0.000000430 0.000002898 22 1 -0.000000015 0.000001511 0.000000761 23 1 0.000004211 0.000000459 0.000001696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033962 RMS 0.000009259 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 0.2589 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 8 0 2.072281 0.000050 0.205691 2 6 0 0.183258 0.710607 -1.025154 3 1 0 -0.209348 1.342632 -1.827529 4 6 0 0.183278 -0.710683 -1.025054 5 1 0 -0.209223 -1.342792 -1.827422 6 6 0 1.384006 -1.139562 -0.254818 7 6 0 1.383896 1.139673 -0.254967 8 8 0 1.868040 -2.219283 0.046290 9 8 0 1.867975 2.219346 0.046192 10 6 0 -1.373288 1.353319 0.272134 11 6 0 -0.927362 0.693983 1.427674 12 6 0 -0.927234 -0.693742 1.427784 13 6 0 -1.372908 -1.353315 0.272259 14 1 0 -1.232742 2.443040 0.178697 15 1 0 -0.442931 1.257320 2.239666 16 1 0 -0.442663 -1.256876 2.239831 17 1 0 -1.232009 -2.443006 0.178923 18 6 0 -2.484551 0.761363 -0.527414 19 1 0 -2.438996 1.143517 -1.582024 20 1 0 -3.456240 1.130555 -0.095497 21 6 0 -2.484328 -0.761735 -0.527387 22 1 0 -2.438558 -1.143925 -1.581982 23 1 0 -3.455968 -1.131186 -0.095587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.363954 0.000000 3 H 3.338014 1.094257 0.000000 4 C 2.363939 1.421291 2.239246 0.000000 5 H 3.337969 2.239224 2.685423 1.094264 0.000000 6 C 1.408726 2.336309 3.342676 1.489613 2.247836 7 C 1.408836 1.489570 2.247792 2.336309 3.342645 8 O 2.234405 3.545524 4.529235 2.502413 2.931562 9 O 2.234380 2.502468 2.931677 3.545539 4.529239 10 C 3.702391 2.125764 2.400719 2.892352 3.610014 11 C 3.312498 2.692604 3.395973 3.036854 3.906383 12 C 3.312393 3.036823 3.906307 2.692571 3.396053 13 C 3.702075 2.892181 3.609863 2.125491 2.400612 14 H 4.110001 2.540795 2.506626 3.660614 4.405068 15 H 3.470457 3.368985 4.074789 3.863104 4.832847 16 H 3.470236 3.863017 4.832731 3.368917 4.074853 17 H 4.109450 3.660336 4.404854 2.540382 2.506389 18 C 4.677795 2.714319 2.684161 3.087374 3.360745 19 H 4.985486 2.715462 2.251944 3.259539 3.348707 20 H 5.650956 3.779757 3.686084 4.183339 4.433974 21 C 4.677650 3.087326 3.360693 2.714111 2.683994 22 H 4.985191 3.259335 3.348527 2.715123 2.251605 23 H 5.650841 4.183332 4.433953 3.779529 3.685836 6 7 8 9 10 6 C 0.000000 7 C 2.279235 0.000000 8 O 1.220964 3.407013 0.000000 9 O 3.406919 1.220952 4.438630 0.000000 10 C 3.754305 2.815234 4.829151 3.362565 0.000000 11 C 3.396334 2.893412 4.267272 3.471186 1.403157 12 C 2.893395 3.396230 3.471218 4.267092 2.392687 13 C 2.814974 3.754055 3.362247 4.828907 2.706635 14 H 4.457616 2.955270 5.600860 3.111598 1.102712 15 H 3.912186 3.094241 4.715746 3.328229 2.178523 16 H 3.094149 3.912005 3.328243 4.715424 3.398679 17 H 2.954765 4.457220 3.110940 5.600451 3.800096 18 C 4.318977 3.896438 5.306452 4.625930 1.491508 19 H 4.646426 4.046678 5.701789 4.728478 2.148872 20 H 5.348532 4.842771 6.292016 5.436250 2.126843 21 C 3.896287 4.318879 4.625652 5.306447 2.519344 22 H 4.046403 4.646175 4.728049 5.701646 3.287670 23 H 4.842600 5.348503 5.435912 6.292101 3.262751 11 12 13 14 15 11 C 0.000000 12 C 1.387724 0.000000 13 C 2.392681 1.403175 0.000000 14 H 2.170806 3.390125 3.800093 0.000000 15 H 1.100615 2.168028 3.398671 2.505458 0.000000 16 H 2.168037 1.100613 2.178530 4.308349 2.514197 17 H 3.390116 2.170822 1.102719 4.886045 4.308331 18 C 2.500350 2.892295 2.519343 2.212161 3.474323 19 H 3.397853 3.836651 3.287717 2.498790 4.313067 20 H 2.984270 3.470492 3.262687 2.596486 3.814326 21 C 2.892321 2.500372 1.491528 3.512207 3.987539 22 H 3.836619 3.397860 2.148875 4.173763 4.934926 23 H 3.470650 2.984378 2.126920 4.218182 4.498529 16 17 18 19 20 16 H 0.000000 17 H 2.505456 0.000000 18 C 3.987511 3.512229 0.000000 19 H 4.934958 4.173835 1.122640 0.000000 20 H 4.498358 4.218156 1.125626 1.801310 0.000000 21 C 3.474342 2.212204 1.523098 2.178141 2.170692 22 H 4.313074 2.498831 2.178152 2.287442 2.901477 23 H 3.814443 2.596578 2.170683 2.901379 2.261741 21 22 23 21 C 0.000000 22 H 1.122646 0.000000 23 H 1.125624 1.801292 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2599169 0.8600822 0.6519666 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8122838072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH endo IRC AM1 v4.chk" B after Tr= -0.154871 -0.000007 -0.021655 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.523827653386E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.83D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.64D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.18D-04 Max=6.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.21D-04 Max=1.85D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.98D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.77D-06 Max=9.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.39D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=8.61D-08 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 12 RMS=2.17D-08 Max=2.42D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.66D-09 Max=2.76D-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 8 -0.000616575 0.000033994 -0.001090560 2 6 -0.007536315 0.004722395 0.006868122 3 1 0.000909098 -0.000589918 -0.000371419 4 6 -0.007520739 -0.004709374 0.006875128 5 1 0.000912266 0.000589074 -0.000370880 6 6 -0.000525811 -0.000097622 -0.000095562 7 6 -0.000491680 0.000045881 -0.000062608 8 8 0.000160453 0.000273527 -0.000144780 9 8 0.000154411 -0.000261548 -0.000152394 10 6 0.007522712 -0.002183538 -0.008271368 11 6 0.000782091 -0.002680224 0.002117033 12 6 0.000792869 0.002678835 0.002097952 13 6 0.007514616 0.002183010 -0.008277914 14 1 0.000086837 -0.000096467 -0.000016525 15 1 -0.000636161 0.000103210 0.000218117 16 1 -0.000638558 -0.000103027 0.000220625 17 1 0.000075205 0.000097027 -0.000009636 18 6 -0.000405265 0.000062636 0.000065365 19 1 -0.000190443 -0.000035060 -0.000017517 20 1 0.000120892 0.000050716 0.000180758 21 6 -0.000403461 -0.000068726 0.000068328 22 1 -0.000191741 0.000037273 -0.000015339 23 1 0.000125299 -0.000052073 0.000185075 ------------------------------------------------------------------- Cartesian Forces: Max 0.008277914 RMS 0.002804648 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 = 0.000007704 at pt 45 Maximum DWI gradient std dev = 0.028002187 at pt 38 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 0.25883 # 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 8 0 2.071522 0.000066 0.204363 2 6 0 0.171093 0.717652 -1.013311 3 1 0 -0.194033 1.335565 -1.840395 4 6 0 0.171123 -0.717713 -1.013217 5 1 0 -0.193890 -1.335716 -1.840294 6 6 0 1.383066 -1.139576 -0.255079 7 6 0 1.382987 1.139650 -0.255190 8 8 0 1.868290 -2.219027 0.046156 9 8 0 1.868211 2.219100 0.046045 10 6 0 -1.360815 1.349588 0.258630 11 6 0 -0.926149 0.689423 1.430943 12 6 0 -0.926008 -0.689183 1.431033 13 6 0 -1.360450 -1.349588 0.258754 14 1 0 -1.231128 2.442070 0.178304 15 1 0 -0.454910 1.260196 2.245176 16 1 0 -0.454673 -1.259755 2.245351 17 1 0 -1.230550 -2.442066 0.178620 18 6 0 -2.485231 0.761434 -0.527320 19 1 0 -2.442792 1.142758 -1.582589 20 1 0 -3.454171 1.131778 -0.091770 21 6 0 -2.485009 -0.761808 -0.527287 22 1 0 -2.442387 -1.143162 -1.582539 23 1 0 -3.453872 -1.132418 -0.091797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.368394 0.000000 3 H 3.331266 1.095080 0.000000 4 C 2.368381 1.435365 2.243549 0.000000 5 H 3.331221 2.243532 2.671281 1.095088 0.000000 6 C 1.408490 2.343734 3.335684 1.490485 2.244586 7 C 1.408517 1.490475 2.244605 2.343719 3.335646 8 O 2.233989 3.553454 4.521877 2.501318 2.931130 9 O 2.233946 2.501358 2.931236 3.553452 4.521865 10 C 3.688508 2.089000 2.401558 2.870220 3.602507 11 C 3.311456 2.679387 3.413963 3.026212 3.916425 12 C 3.311339 3.026159 3.916329 2.679342 3.414028 13 C 3.688218 2.870062 3.602360 2.088754 2.401470 14 H 4.107501 2.521862 2.524889 3.656537 4.407071 15 H 3.483633 3.362138 4.094585 3.862793 4.847469 16 H 3.483452 3.862720 4.847364 3.362097 4.094664 17 H 4.107110 3.656381 4.406959 2.521618 2.524815 18 C 4.677504 2.700771 2.702477 3.078992 3.372267 19 H 4.987783 2.708724 2.271685 3.258541 3.356606 20 H 5.648164 3.763413 3.705093 4.172821 4.446942 21 C 4.677365 3.078945 3.372210 2.700576 2.702329 22 H 4.987521 3.258363 3.356438 2.708426 2.271399 23 H 5.648027 4.172807 4.446918 3.763188 3.704869 6 7 8 9 10 6 C 0.000000 7 C 2.279225 0.000000 8 O 1.221229 3.406910 0.000000 9 O 3.406868 1.221228 4.438127 0.000000 10 C 3.740149 2.799381 4.817393 3.350799 0.000000 11 C 3.394169 2.894453 4.264458 3.473659 1.413885 12 C 2.894417 3.394029 3.473674 4.264266 2.391688 13 C 2.799108 3.739905 3.350505 4.817160 2.699176 14 H 4.455336 2.952595 5.599079 3.110163 1.103082 15 H 3.922797 3.105515 4.726303 3.339545 2.185181 16 H 3.105460 3.922607 3.339584 4.726010 3.402473 17 H 2.952213 4.455049 3.109679 5.598783 3.794735 18 C 4.318758 3.896180 5.307087 4.626662 1.492634 19 H 4.648496 4.049516 5.704370 4.732411 2.145587 20 H 5.346455 4.839925 6.290907 5.434061 2.133627 21 C 3.895999 4.318678 4.626396 5.307076 2.517831 22 H 4.049229 4.648288 4.732026 5.704240 3.282302 23 H 4.839698 5.346419 5.433706 6.290966 3.265585 11 12 13 14 15 11 C 0.000000 12 C 1.378605 0.000000 13 C 2.391696 1.413900 0.000000 14 H 2.175751 3.386322 3.794716 0.000000 15 H 1.100374 2.164449 3.402477 2.504256 0.000000 16 H 2.164450 1.100374 2.185193 4.310345 2.519951 17 H 3.386325 2.175749 1.103088 4.884137 4.310338 18 C 2.504140 2.893201 2.517829 2.212514 3.472420 19 H 3.403982 3.839083 3.282347 2.501417 4.314771 20 H 2.984163 3.467915 3.265534 2.594558 3.804389 21 C 2.893230 2.504152 1.492642 3.512110 3.987023 22 H 3.839065 3.403986 2.145591 4.173920 4.937368 23 H 3.468029 2.984220 2.133651 4.217880 4.492196 16 17 18 19 20 16 H 0.000000 17 H 2.504241 0.000000 18 C 3.986989 3.512121 0.000000 19 H 4.937389 4.174009 1.122854 0.000000 20 H 4.492055 4.217815 1.125035 1.801541 0.000000 21 C 3.472426 2.212519 1.523243 2.177801 2.171317 22 H 4.314782 2.501476 2.177799 2.285921 2.901973 23 H 3.804428 2.594506 2.171318 2.901925 2.264196 21 22 23 21 C 0.000000 22 H 1.122855 0.000000 23 H 1.125032 1.801535 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2617596 0.8620719 0.6529799 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9918739881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH endo IRC AM1 v4.chk" B after Tr= 0.000060 0.000000 -0.000072 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.550956450554E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.86D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.62D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.19D-04 Max=6.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.22D-04 Max=1.67D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.42D-06 Max=1.08D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.42D-06 Max=1.46D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.94D-07 Max=3.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=6.52D-08 Max=9.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.65D-08 Max=2.37D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=2.45D-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 8 -0.001246971 0.000000108 -0.002281486 2 6 -0.015144173 0.008510154 0.014258539 3 1 0.001646148 -0.000964069 -0.000958790 4 6 -0.015145644 -0.008507702 0.014257168 5 1 0.001645598 0.000964751 -0.000958881 6 6 -0.001120057 -0.000096850 -0.000126615 7 6 -0.001115518 0.000091060 -0.000117959 8 8 0.000387519 0.000520127 -0.000288920 9 8 0.000380147 -0.000515107 -0.000295447 10 6 0.015497134 -0.004698982 -0.016330505 11 6 0.001428393 -0.004610778 0.003679787 12 6 0.001431009 0.004610306 0.003674157 13 6 0.015493523 0.004696463 -0.016333425 14 1 0.000164928 -0.000181013 -0.000040609 15 1 -0.001302391 0.000266683 0.000510044 16 1 -0.001302689 -0.000267008 0.000509516 17 1 0.000161616 0.000181628 -0.000038771 18 6 -0.000762751 0.000095692 0.000086419 19 1 -0.000415346 -0.000084387 -0.000052437 20 1 0.000250954 0.000133784 0.000405145 21 6 -0.000766011 -0.000095621 0.000088776 22 1 -0.000416596 0.000084065 -0.000052134 23 1 0.000251180 -0.000133303 0.000406427 ------------------------------------------------------------------- Cartesian Forces: Max 0.016333425 RMS 0.005604386 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 = 0.000006849 at pt 13 Maximum DWI gradient std dev = 0.015253945 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25875 NET REACTION COORDINATE UP TO THIS POINT = 0.51758 # 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 8 0 2.070763 0.000066 0.202923 2 6 0 0.158722 0.724395 -1.001386 3 1 0 -0.179311 1.327855 -1.851717 4 6 0 0.158750 -0.724455 -1.001292 5 1 0 -0.179174 -1.328002 -1.851616 6 6 0 1.382090 -1.139601 -0.255134 7 6 0 1.382014 1.139672 -0.255239 8 8 0 1.868548 -2.218723 0.045972 9 8 0 1.868466 2.218798 0.045858 10 6 0 -1.348043 1.345692 0.245211 11 6 0 -0.925003 0.685597 1.433859 12 6 0 -0.924861 -0.685357 1.433945 13 6 0 -1.347680 -1.345693 0.245332 14 1 0 -1.229515 2.440779 0.177776 15 1 0 -0.467567 1.263229 2.250682 16 1 0 -0.467330 -1.262792 2.250854 17 1 0 -1.228960 -2.440777 0.178105 18 6 0 -2.485806 0.761497 -0.527248 19 1 0 -2.446918 1.141947 -1.583157 20 1 0 -3.451688 1.133173 -0.087632 21 6 0 -2.485587 -0.761871 -0.527213 22 1 0 -2.446524 -1.142354 -1.583104 23 1 0 -3.451388 -1.133809 -0.087648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.372955 0.000000 3 H 3.323764 1.096126 0.000000 4 C 2.372943 1.448851 2.247106 0.000000 5 H 3.323720 2.247087 2.655857 1.096135 0.000000 6 C 1.408164 2.351171 3.327972 1.491865 2.240937 7 C 1.408187 1.491856 2.240958 2.351157 3.327934 8 O 2.233505 3.561237 4.513665 2.500602 2.930425 9 O 2.233465 2.500637 2.930522 3.561235 4.513649 10 C 3.674335 2.051915 2.400700 2.847755 3.593269 11 C 3.310555 2.665780 3.429805 3.015415 3.924944 12 C 3.310436 3.015359 3.924849 2.665731 3.429862 13 C 3.674047 2.847599 3.593127 2.051668 2.400607 14 H 4.104821 2.502718 2.541726 3.651875 4.407421 15 H 3.497430 3.355372 4.113021 3.862447 4.860710 16 H 3.497249 3.862372 4.860606 3.355330 4.113095 17 H 4.104450 3.651737 4.407327 2.502495 2.541671 18 C 4.677099 2.686952 2.719356 3.070252 3.382382 19 H 4.990332 2.702252 2.291010 3.257534 3.363834 20 H 5.644982 3.746613 3.722680 4.161829 4.458517 21 C 4.676962 3.070211 3.382332 2.686758 2.719207 22 H 4.990080 3.257369 3.363680 2.701961 2.290729 23 H 5.644844 4.161819 4.458500 3.746387 3.722456 6 7 8 9 10 6 C 0.000000 7 C 2.279273 0.000000 8 O 1.221397 3.406795 0.000000 9 O 3.406758 1.221396 4.437521 0.000000 10 C 3.725675 2.783184 4.805331 3.338860 0.000000 11 C 3.392156 2.895093 4.262069 3.475733 1.423928 12 C 2.895056 3.392012 3.475746 4.261875 2.391094 13 C 2.782910 3.725432 3.338570 4.805100 2.691385 14 H 4.452754 2.949656 5.596992 3.108724 1.103545 15 H 3.933693 3.117027 4.737316 3.351329 2.191792 16 H 3.116970 3.933498 3.351363 4.737026 3.406237 17 H 2.949295 4.452482 3.108267 5.596712 3.788936 18 C 4.318431 3.895772 5.307607 4.627295 1.494149 19 H 4.650851 4.052665 5.707137 4.736648 2.142887 20 H 5.344060 4.836612 6.289513 5.431431 2.140390 21 C 3.895592 4.318353 4.627035 5.307596 2.516439 22 H 4.052382 4.650653 4.736275 5.707013 3.277159 23 H 4.836383 5.344023 5.431079 6.289567 3.268453 11 12 13 14 15 11 C 0.000000 12 C 1.370954 0.000000 13 C 2.391107 1.423945 0.000000 14 H 2.179710 3.382824 3.788918 0.000000 15 H 1.100049 2.161751 3.406245 2.502823 0.000000 16 H 2.161751 1.100048 2.191804 4.312194 2.526021 17 H 3.382828 2.179704 1.103550 4.881556 4.312188 18 C 2.507549 2.894168 2.516438 2.212536 3.470146 19 H 3.409818 3.841692 3.277201 2.503980 4.316347 20 H 2.983185 3.465126 3.268408 2.591973 3.793363 21 C 2.894198 2.507560 1.494157 3.511651 3.986243 22 H 3.841679 3.409822 2.142891 4.173806 4.939739 23 H 3.465233 2.983236 2.140411 4.217209 4.485172 16 17 18 19 20 16 H 0.000000 17 H 2.502802 0.000000 18 C 3.986206 3.511658 0.000000 19 H 4.939754 4.173892 1.123031 0.000000 20 H 4.485037 4.217139 1.124426 1.801731 0.000000 21 C 3.470149 2.212535 1.523368 2.177392 2.172044 22 H 4.316358 2.504041 2.177390 2.284302 2.902554 23 H 3.793393 2.591906 2.172046 2.902512 2.266983 21 22 23 21 C 0.000000 22 H 1.123032 0.000000 23 H 1.124423 1.801726 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2637062 0.8641322 0.6540120 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1890224266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH endo IRC AM1 v4.chk" B after Tr= 0.000038 0.000000 -0.000038 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.594676004774E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.61D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.16D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=1.45D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.80D-05 Max=4.27D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.71D-06 Max=9.97D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.22D-06 Max=1.55D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.34D-07 Max=2.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=4.20D-08 Max=5.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=9.42D-09 Max=1.58D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.00D-09 Max=2.13D-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 8 -0.001762258 -0.000001125 -0.003508443 2 6 -0.021645969 0.011251521 0.020482899 3 1 0.002139419 -0.001315927 -0.001267064 4 6 -0.021649055 -0.011250855 0.020484562 5 1 0.002138544 0.001316470 -0.001266910 6 6 -0.001782759 -0.000110167 0.000136697 7 6 -0.001780378 0.000106610 0.000143100 8 8 0.000603986 0.000797152 -0.000501008 9 8 0.000597102 -0.000792791 -0.000506699 10 6 0.022456240 -0.006988997 -0.022911054 11 6 0.001857756 -0.005475301 0.004530978 12 6 0.001859406 0.005474679 0.004525563 13 6 0.022454409 0.006989018 -0.022916074 14 1 0.000248924 -0.000267962 -0.000095775 15 1 -0.001911112 0.000421413 0.000743280 16 1 -0.001910936 -0.000422044 0.000742779 17 1 0.000246480 0.000267722 -0.000094537 18 6 -0.000853465 0.000104874 0.000078774 19 1 -0.000634992 -0.000123359 -0.000079490 20 1 0.000411225 0.000215229 0.000637738 21 6 -0.000857470 -0.000104553 0.000081094 22 1 -0.000636226 0.000122945 -0.000079254 23 1 0.000411131 -0.000214552 0.000638843 ------------------------------------------------------------------- Cartesian Forces: Max 0.022916074 RMS 0.007936770 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 = 0.000009285 at pt 28 Maximum DWI gradient std dev = 0.008995982 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 0.77634 # 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 8 0 2.069999 0.000065 0.201326 2 6 0 0.146152 0.730677 -0.989324 3 1 0 -0.165651 1.319658 -1.861168 4 6 0 0.146178 -0.730737 -0.989228 5 1 0 -0.165520 -1.319802 -1.861065 6 6 0 1.380974 -1.139644 -0.254949 7 6 0 1.380899 1.139713 -0.255052 8 8 0 1.868823 -2.218364 0.045729 9 8 0 1.868738 2.218441 0.045613 10 6 0 -1.334902 1.341560 0.231930 11 6 0 -0.923970 0.682528 1.436318 12 6 0 -0.923827 -0.682289 1.436401 13 6 0 -1.334540 -1.341561 0.232048 14 1 0 -1.227642 2.439098 0.176887 15 1 0 -0.480855 1.266421 2.256077 16 1 0 -0.480616 -1.265987 2.256246 17 1 0 -1.227101 -2.439099 0.177222 18 6 0 -2.486210 0.761545 -0.527213 19 1 0 -2.451451 1.141125 -1.583725 20 1 0 -3.448655 1.134748 -0.082950 21 6 0 -2.485993 -0.761919 -0.527177 22 1 0 -2.451064 -1.141535 -1.583672 23 1 0 -3.448356 -1.135380 -0.082960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.377525 0.000000 3 H 3.315620 1.097375 0.000000 4 C 2.377515 1.461413 2.249808 0.000000 5 H 3.315577 2.249786 2.639461 1.097385 0.000000 6 C 1.407792 2.358430 3.319662 1.493685 2.236897 7 C 1.407812 1.493676 2.236920 2.358418 3.319624 8 O 2.232960 3.568721 4.504769 2.500336 2.929476 9 O 2.232923 2.500368 2.929567 3.568720 4.504752 10 C 3.659767 2.014487 2.397642 2.824755 3.582029 11 C 3.309805 2.651644 3.443021 3.004298 3.931579 12 C 3.309684 3.004241 3.931486 2.651591 3.443071 13 C 3.659479 2.824600 3.581891 2.014236 2.397541 14 H 4.101697 2.483155 2.556294 3.646239 4.405756 15 H 3.511768 3.348549 4.129636 3.861841 4.872253 16 H 3.511584 3.861764 4.872152 3.348502 4.129701 17 H 4.101337 3.646111 4.405674 2.482942 2.556246 18 C 4.676500 2.672794 2.734213 3.061017 3.390689 19 H 4.993188 2.696167 2.309486 3.256526 3.370246 20 H 5.641264 3.729265 3.738230 4.150204 4.468276 21 C 4.676365 3.060981 3.390646 2.672599 2.734061 22 H 4.992943 3.256372 3.370102 2.695883 2.309208 23 H 5.641125 4.150198 4.468264 3.729039 3.738006 6 7 8 9 10 6 C 0.000000 7 C 2.279356 0.000000 8 O 1.221491 3.406643 0.000000 9 O 3.406609 1.221491 4.436805 0.000000 10 C 3.710716 2.766491 4.792868 3.326702 0.000000 11 C 3.390201 2.895198 4.260118 3.477400 1.433087 12 C 2.895159 3.390054 3.477411 4.259923 2.390753 13 C 2.766217 3.710471 3.326414 4.792636 2.683121 14 H 4.449580 2.946093 5.594395 3.107007 1.104140 15 H 3.944719 3.128570 4.748721 3.363493 2.198230 16 H 3.128511 3.944521 3.363520 4.748432 3.409833 17 H 2.945745 4.449317 3.106567 5.594124 3.782591 18 C 4.317842 3.895076 5.307959 4.627769 1.496069 19 H 4.653497 4.056141 5.710171 4.741243 2.140901 20 H 5.341139 4.832622 6.287725 5.428222 2.147061 21 C 3.894897 4.317767 4.627513 5.307948 2.515129 22 H 4.055863 4.653307 4.740879 5.710052 3.272306 23 H 4.832394 5.341102 5.427873 6.287777 3.271249 11 12 13 14 15 11 C 0.000000 12 C 1.364817 0.000000 13 C 2.390768 1.433105 0.000000 14 H 2.182641 3.379606 3.782572 0.000000 15 H 1.099676 2.159991 3.409844 2.501179 0.000000 16 H 2.159990 1.099675 2.198243 4.313866 2.532408 17 H 3.379610 2.182633 1.104146 4.878197 4.313861 18 C 2.510436 2.895078 2.515129 2.212224 3.467427 19 H 3.415284 3.844429 3.272346 2.506431 4.317757 20 H 2.981059 3.461908 3.271209 2.588772 3.781035 21 C 2.895108 2.510446 1.496078 3.510792 3.985127 22 H 3.844419 3.415289 2.140905 4.173399 4.942028 23 H 3.462011 2.981107 2.147082 4.216157 4.477254 16 17 18 19 20 16 H 0.000000 17 H 2.501154 0.000000 18 C 3.985089 3.510798 0.000000 19 H 4.942039 4.173484 1.123169 0.000000 20 H 4.477122 4.216085 1.123811 1.801883 0.000000 21 C 3.467429 2.212220 1.523463 2.176939 2.172878 22 H 4.317768 2.506492 2.176936 2.282660 2.903242 23 H 3.781061 2.588697 2.172880 2.903203 2.270128 21 22 23 21 C 0.000000 22 H 1.123169 0.000000 23 H 1.123808 1.801878 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2658353 0.8663104 0.6550872 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4123488254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH endo IRC AM1 v4.chk" B after Tr= 0.000012 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.651479717637E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.89D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.59D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=5.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.16D-04 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.59D-05 Max=3.90D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.97D-06 Max=8.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.04D-06 Max=1.47D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.92D-07 Max=1.98D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=3.06D-08 Max=2.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.49D-09 Max=6.41D-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 8 -0.002164583 -0.000001317 -0.004733180 2 6 -0.026740639 0.012733763 0.025393002 3 1 0.002358811 -0.001610848 -0.001292023 4 6 -0.026744723 -0.012734372 0.025397264 5 1 0.002357744 0.001611214 -0.001291603 6 6 -0.002542601 -0.000127136 0.000669104 7 6 -0.002541165 0.000124309 0.000674292 8 8 0.000792904 0.001098118 -0.000780921 9 8 0.000786318 -0.001094211 -0.000786024 10 6 0.028126432 -0.009003084 -0.027721478 11 6 0.002037712 -0.005396417 0.004597714 12 6 0.002039317 0.005395477 0.004592175 13 6 0.028125906 0.009004582 -0.027728471 14 1 0.000361359 -0.000374588 -0.000193781 15 1 -0.002424424 0.000549492 0.000893193 16 1 -0.002424053 -0.000550277 0.000892574 17 1 0.000359292 0.000374471 -0.000192857 18 6 -0.000634579 0.000093543 0.000020792 19 1 -0.000844992 -0.000146340 -0.000096292 20 1 0.000600622 0.000292910 0.000879242 21 6 -0.000638890 -0.000093045 0.000023046 22 1 -0.000846264 0.000145891 -0.000096084 23 1 0.000600495 -0.000292134 0.000880318 ------------------------------------------------------------------- Cartesian Forces: Max 0.028126432 RMS 0.009720517 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 = 0.000007980 at pt 67 Maximum DWI gradient std dev = 0.006001069 at pt 24 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 1.03509 # 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 8 0 2.069227 0.000065 0.199558 2 6 0 0.133436 0.736457 -0.977116 3 1 0 -0.153376 1.311144 -1.868609 4 6 0 0.133461 -0.736517 -0.977018 5 1 0 -0.153250 -1.311286 -1.868504 6 6 0 1.379667 -1.139695 -0.254508 7 6 0 1.379593 1.139762 -0.254608 8 8 0 1.869113 -2.217953 0.045418 9 8 0 1.869026 2.218031 0.045300 10 6 0 -1.321425 1.337191 0.218815 11 6 0 -0.923058 0.680127 1.438292 12 6 0 -0.922915 -0.679888 1.438373 13 6 0 -1.321062 -1.337191 0.218930 14 1 0 -1.225373 2.437020 0.175521 15 1 0 -0.494663 1.269732 2.261242 16 1 0 -0.494422 -1.269304 2.261407 17 1 0 -1.224843 -2.437021 0.175861 18 6 0 -2.486398 0.761578 -0.527219 19 1 0 -2.456400 1.140343 -1.584275 20 1 0 -3.445007 1.136483 -0.077669 21 6 0 -2.486183 -0.761952 -0.527182 22 1 0 -2.456020 -1.140755 -1.584220 23 1 0 -3.444709 -1.137111 -0.077673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.382041 0.000000 3 H 3.306994 1.098766 0.000000 4 C 2.382032 1.472974 2.251694 0.000000 5 H 3.306951 2.251669 2.622430 1.098776 0.000000 6 C 1.407381 2.365417 3.310915 1.495862 2.232546 7 C 1.407400 1.495854 2.232569 2.365406 3.310877 8 O 2.232354 3.575847 4.495385 2.500503 2.928326 9 O 2.232319 2.500533 2.928413 3.575846 4.495367 10 C 3.644831 1.976804 2.392145 2.801245 3.568748 11 C 3.309186 2.636958 3.453431 2.992797 3.936144 12 C 3.309064 2.992740 3.936055 2.636901 3.453473 13 C 3.644542 2.801090 3.568611 1.976547 2.392036 14 H 4.098014 2.463098 2.568121 3.639521 4.401964 15 H 3.526490 3.341535 4.144136 3.860817 4.881908 16 H 3.526303 3.860740 4.881809 3.341481 4.144192 17 H 4.097663 3.639401 4.401890 2.462891 2.568076 18 C 4.675663 2.658302 2.746696 3.051273 3.396967 19 H 4.996358 2.690542 2.326787 3.255571 3.375762 20 H 5.636939 3.711372 3.751374 4.137921 4.475972 21 C 4.675529 3.051241 3.396931 2.658107 2.746541 22 H 4.996118 3.255424 3.375627 2.690263 2.326510 23 H 5.636800 4.137919 4.475966 3.711144 3.751148 6 7 8 9 10 6 C 0.000000 7 C 2.279457 0.000000 8 O 1.221537 3.406449 0.000000 9 O 3.406417 1.221537 4.435983 0.000000 10 C 3.695253 2.749292 4.780026 3.314358 0.000000 11 C 3.388196 2.894716 4.258543 3.478694 1.441372 12 C 2.894676 3.388046 3.478704 4.258347 2.390552 13 C 2.749016 3.695007 3.314071 4.779792 2.674381 14 H 4.445678 2.941724 5.591202 3.104871 1.104864 15 H 3.955687 3.139942 4.760385 3.375900 2.204449 16 H 3.139879 3.955486 3.375921 4.760097 3.413199 17 H 2.941385 4.445421 3.104443 5.590937 3.775692 18 C 4.316905 3.893999 5.308106 4.628040 1.498352 19 H 4.656422 4.059908 5.713502 4.746182 2.139638 20 H 5.337578 4.827845 6.285481 5.424373 2.153552 21 C 3.893821 4.316832 4.627787 5.308095 2.513876 22 H 4.059635 4.656239 4.745825 5.713388 3.267791 23 H 4.827617 5.337541 5.424028 6.285529 3.273898 11 12 13 14 15 11 C 0.000000 12 C 1.360015 0.000000 13 C 2.390569 1.441391 0.000000 14 H 2.184641 3.376594 3.775673 0.000000 15 H 1.099274 2.159058 3.413213 2.499346 0.000000 16 H 2.159057 1.099274 2.204463 4.315327 2.539036 17 H 3.376598 2.184631 1.104871 4.874041 4.315321 18 C 2.512747 2.895834 2.513877 2.211591 3.464209 19 H 3.420357 3.847235 3.267829 2.508721 4.318930 20 H 2.977687 3.458112 3.273862 2.585009 3.767332 21 C 2.895865 2.512757 1.498362 3.509537 3.983616 22 H 3.847228 3.420362 2.139642 4.172727 4.944184 23 H 3.458211 2.977733 2.153574 4.214732 4.468354 16 17 18 19 20 16 H 0.000000 17 H 2.499316 0.000000 18 C 3.983577 3.509541 0.000000 19 H 4.944191 4.172810 1.123267 0.000000 20 H 4.468225 4.214658 1.123201 1.802005 0.000000 21 C 3.464210 2.211585 1.523530 2.176477 2.173813 22 H 4.318940 2.508783 2.176475 2.281097 2.904067 23 H 3.767355 2.584928 2.173815 2.904031 2.273594 21 22 23 21 C 0.000000 22 H 1.123268 0.000000 23 H 1.123199 1.801999 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2681790 0.8686254 0.6562151 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6655449429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH endo IRC AM1 v4.chk" B after Tr= -0.000014 0.000000 0.000036 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.718124258578E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.05D-04 Max=4.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.11D-04 Max=1.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.40D-05 Max=3.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.33D-06 Max=6.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.86D-07 Max=1.32D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.63D-07 Max=1.73D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.51D-08 Max=2.00D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.30D-09 Max=3.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002481974 -0.000001311 -0.005921158 2 6 -0.030628733 0.013285528 0.029252906 3 1 0.002356257 -0.001834113 -0.001121832 4 6 -0.030633440 -0.013287102 0.029259190 5 1 0.002355052 0.001834291 -0.001121206 6 6 -0.003390669 -0.000137960 0.001372612 7 6 -0.003389823 0.000135531 0.001376914 8 8 0.000946889 0.001402293 -0.001108551 9 8 0.000940472 -0.001398789 -0.001113192 10 6 0.032676315 -0.010754014 -0.031129240 11 6 0.002031571 -0.004818793 0.004106358 12 6 0.002033408 0.004817494 0.004100626 13 6 0.032676622 0.010756772 -0.031137784 14 1 0.000499270 -0.000490025 -0.000323593 15 1 -0.002841495 0.000649395 0.000966390 16 1 -0.002840991 -0.000650324 0.000965670 17 1 0.000497460 0.000490034 -0.000322912 18 6 -0.000168314 0.000069635 -0.000070160 19 1 -0.001039434 -0.000152428 -0.000102597 20 1 0.000807586 0.000361779 0.001120440 21 6 -0.000172747 -0.000068914 -0.000068002 22 1 -0.001040762 0.000151952 -0.000102415 23 1 0.000807480 -0.000360933 0.001121539 ------------------------------------------------------------------- Cartesian Forces: Max 0.032676622 RMS 0.011071704 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 = 0.000006152 at pt 45 Maximum DWI gradient std dev = 0.004344135 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 1.29385 # 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 8 0 2.068446 0.000064 0.197622 2 6 0 0.120636 0.741751 -0.964770 3 1 0 -0.142676 1.302481 -1.874058 4 6 0 0.120658 -0.741812 -0.964670 5 1 0 -0.142556 -1.302623 -1.873949 6 6 0 1.378143 -1.139747 -0.253810 7 6 0 1.378069 1.139814 -0.253908 8 8 0 1.869414 -2.217491 0.045035 9 8 0 1.869325 2.217570 0.044916 10 6 0 -1.307667 1.332608 0.205879 11 6 0 -0.922269 0.678270 1.439790 12 6 0 -0.922124 -0.678031 1.439869 13 6 0 -1.307305 -1.332606 0.205990 14 1 0 -1.222641 2.434570 0.173639 15 1 0 -0.508870 1.273120 2.266073 16 1 0 -0.508626 -1.272696 2.266235 17 1 0 -1.222118 -2.434571 0.173981 18 6 0 -2.486345 0.761597 -0.527266 19 1 0 -2.461735 1.139645 -1.584781 20 1 0 -3.440726 1.138347 -0.071788 21 6 0 -2.486131 -0.761970 -0.527228 22 1 0 -2.461361 -1.140059 -1.584725 23 1 0 -3.440428 -1.138970 -0.071787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.386465 0.000000 3 H 3.298061 1.100253 0.000000 4 C 2.386457 1.483564 2.252880 0.000000 5 H 3.298019 2.252852 2.605104 1.100263 0.000000 6 C 1.406939 2.372093 3.301905 1.498313 2.227983 7 C 1.406957 1.498305 2.228006 2.372084 3.301867 8 O 2.231691 3.582603 4.485713 2.501055 2.927030 9 O 2.231658 2.501084 2.927114 3.582603 4.485695 10 C 3.629584 1.938964 2.384167 2.777322 3.553535 11 C 3.308673 2.621753 3.461069 2.980899 3.938624 12 C 3.308550 2.980842 3.938538 2.621692 3.461102 13 C 3.629294 2.777166 3.553399 1.938700 2.384048 14 H 4.093732 2.442540 2.577016 3.631749 4.396113 15 H 3.541429 3.334213 4.156398 3.859269 4.889623 16 H 3.541239 3.859191 4.889527 3.334153 4.156444 17 H 4.093387 3.631634 4.396046 2.442336 2.576971 18 C 4.674560 2.643511 2.756663 3.041057 3.401163 19 H 4.999814 2.685399 2.342697 3.254715 3.380367 20 H 5.631984 3.692966 3.761947 4.125008 4.481522 21 C 4.674428 3.041029 3.401132 2.643315 2.756503 22 H 4.999580 3.254576 3.380240 2.685125 2.342421 23 H 5.631844 4.125010 4.481521 3.692737 3.761719 6 7 8 9 10 6 C 0.000000 7 C 2.279561 0.000000 8 O 1.221551 3.406212 0.000000 9 O 3.406181 1.221551 4.435061 0.000000 10 C 3.679325 2.731621 4.766856 3.301871 0.000000 11 C 3.386054 2.893647 4.257260 3.479672 1.448871 12 C 2.893606 3.385902 3.479681 4.257064 2.390406 13 C 2.731344 3.679076 3.301586 4.766621 2.665214 14 H 4.441006 2.936475 5.587398 3.102244 1.105708 15 H 3.966428 3.150970 4.772170 3.388412 2.210433 16 H 3.150904 3.966225 3.388427 4.771882 3.416304 17 H 2.936143 4.440753 3.101826 5.587136 3.768285 18 C 4.315571 3.892488 5.308025 4.628078 1.500944 19 H 4.659589 4.063904 5.717124 4.751412 2.139058 20 H 5.333324 4.822235 6.282744 5.419869 2.159809 21 C 3.892312 4.315499 4.627829 5.308014 2.512664 22 H 4.063636 4.659412 4.751063 5.717014 3.263641 23 H 4.822008 5.333286 5.419527 6.282791 3.276349 11 12 13 14 15 11 C 0.000000 12 C 1.356301 0.000000 13 C 2.390426 1.448892 0.000000 14 H 2.185853 3.373712 3.768266 0.000000 15 H 1.098858 2.158792 3.416320 2.497342 0.000000 16 H 2.158790 1.098857 2.210449 4.316548 2.545815 17 H 3.373716 2.185840 1.105716 4.869141 4.316543 18 C 2.514475 2.896366 2.512665 2.210667 3.460463 19 H 3.425033 3.850046 3.263678 2.510821 4.319788 20 H 2.973073 3.453649 3.276317 2.580761 3.752271 21 C 2.896397 2.514485 1.500955 3.507918 3.981668 22 H 3.850042 3.425039 2.139061 4.171840 4.946140 23 H 3.453745 2.973117 2.159831 4.212956 4.458453 16 17 18 19 20 16 H 0.000000 17 H 2.497308 0.000000 18 C 3.981628 3.507920 0.000000 19 H 4.946144 4.171919 1.123327 0.000000 20 H 4.458328 4.212881 1.122605 1.802102 0.000000 21 C 3.460462 2.210659 1.523568 2.176041 2.174829 22 H 4.319799 2.510883 2.176038 2.279704 2.905042 23 H 3.752291 2.580674 2.174832 2.905008 2.277317 21 22 23 21 C 0.000000 22 H 1.123328 0.000000 23 H 1.122603 1.802097 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2707446 0.8710822 0.6573990 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9496237600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH endo IRC AM1 v4.chk" B after Tr= -0.000038 0.000000 0.000069 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.792242379630E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.05D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.99D-04 Max=4.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=9.17D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.23D-05 Max=3.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.83D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.65D-07 Max=1.16D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.41D-07 Max=1.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.18D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.76D-09 Max=3.62D-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 8 -0.002745115 -0.000001236 -0.007049060 2 6 -0.033585779 0.013296053 0.032339777 3 1 0.002203147 -0.001990038 -0.000844129 4 6 -0.033590543 -0.013298244 0.032347380 5 1 0.002201860 0.001990037 -0.000843360 6 6 -0.004290761 -0.000137660 0.002160314 7 6 -0.004290368 0.000135493 0.002163930 8 8 0.001061316 0.001695077 -0.001463900 9 8 0.001054995 -0.001691942 -0.001468164 10 6 0.036331433 -0.012253764 -0.033560903 11 6 0.001912543 -0.004090598 0.003304433 12 6 0.001914695 0.004088922 0.003298529 13 6 0.036331895 0.012257459 -0.033570360 14 1 0.000651080 -0.000602928 -0.000468581 15 1 -0.003175632 0.000724970 0.000978782 16 1 -0.003175028 -0.000726034 0.000977976 17 1 0.000649469 0.000603041 -0.000468107 18 6 0.000466199 0.000040224 -0.000172468 19 1 -0.001213740 -0.000143616 -0.000099006 20 1 0.001020907 0.000419152 0.001352516 21 6 0.000461709 -0.000039237 -0.000170412 22 1 -0.001215122 0.000143115 -0.000098842 23 1 0.001020841 -0.000418247 0.001353656 ------------------------------------------------------------------- Cartesian Forces: Max 0.036331895 RMS 0.012115342 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 = 0.000004513 at pt 45 Maximum DWI gradient std dev = 0.003251142 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25876 NET REACTION COORDINATE UP TO THIS POINT = 1.55261 # 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 8 0 2.067653 0.000064 0.195522 2 6 0 0.107805 0.746607 -0.952302 3 1 0 -0.133601 1.293806 -1.877652 4 6 0 0.107825 -0.746669 -0.952198 5 1 0 -0.133486 -1.293948 -1.877539 6 6 0 1.376394 -1.139795 -0.252863 7 6 0 1.376320 1.139861 -0.252961 8 8 0 1.869719 -2.216983 0.044579 9 8 0 1.869629 2.217063 0.044459 10 6 0 -1.293691 1.327844 0.193123 11 6 0 -0.921595 0.676835 1.440847 12 6 0 -0.921450 -0.676598 1.440923 13 6 0 -1.293329 -1.327841 0.193230 14 1 0 -1.219431 2.431795 0.171251 15 1 0 -0.523367 1.276545 2.270496 16 1 0 -0.523121 -1.276126 2.270654 17 1 0 -1.218915 -2.431796 0.171595 18 6 0 -2.486040 0.761604 -0.527347 19 1 0 -2.467404 1.139062 -1.585220 20 1 0 -3.435821 1.140304 -0.065342 21 6 0 -2.485828 -0.761977 -0.527308 22 1 0 -2.467037 -1.139479 -1.585164 23 1 0 -3.435523 -1.140923 -0.065336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.390781 0.000000 3 H 3.288972 1.101806 0.000000 4 C 2.390774 1.493277 2.253506 0.000000 5 H 3.288931 2.253476 2.587754 1.101817 0.000000 6 C 1.406474 2.378455 3.292786 1.500961 2.223302 7 C 1.406491 1.500952 2.223326 2.378447 3.292749 8 O 2.230977 3.589008 4.475925 2.501931 2.925639 9 O 2.230946 2.501958 2.925720 3.589009 4.475907 10 C 3.614090 1.901059 2.373832 2.753110 3.536596 11 C 3.308241 2.606087 3.466125 2.968626 3.939136 12 C 3.308116 2.968569 3.939053 2.606021 3.466150 13 C 3.613798 2.752954 3.536461 1.900789 2.373704 14 H 4.088867 2.421525 2.583031 3.623035 4.388392 15 H 3.556446 3.326505 4.166455 3.857144 4.895471 16 H 3.556254 3.857066 4.895377 3.326438 4.166490 17 H 4.088526 3.622924 4.388329 2.421322 2.582983 18 C 4.673179 2.628467 2.764151 3.030433 3.403354 19 H 5.003509 2.680729 2.357138 3.253999 3.384104 20 H 5.626404 3.674095 3.769972 4.111521 4.484981 21 C 4.673048 3.030409 3.403329 2.628270 2.763988 22 H 5.003281 3.253867 3.383985 2.680459 2.356863 23 H 5.626264 4.111527 4.484985 3.673864 3.769741 6 7 8 9 10 6 C 0.000000 7 C 2.279657 0.000000 8 O 1.221546 3.405933 0.000000 9 O 3.405903 1.221546 4.434046 0.000000 10 C 3.662992 2.713538 4.753423 3.289286 0.000000 11 C 3.383720 2.892022 4.256193 3.480392 1.455707 12 C 2.891981 3.383565 3.480400 4.255996 2.390263 13 C 2.713260 3.662740 3.289003 4.753186 2.655686 14 H 4.435588 2.930354 5.583013 3.099109 1.106662 15 H 3.976825 3.161539 4.783964 3.400918 2.216193 16 H 3.161468 3.976620 3.400926 4.783677 3.419149 17 H 2.930027 4.435339 3.098699 5.582755 3.760445 18 C 4.313822 3.890526 5.307703 4.627868 1.503795 19 H 4.662955 4.068062 5.721007 4.756868 2.139099 20 H 5.328361 4.815797 6.279507 5.414726 2.165801 21 C 3.890350 4.313750 4.627622 5.307692 2.511486 22 H 4.067799 4.662784 4.756525 5.720901 3.259866 23 H 4.815570 5.328322 5.414387 6.279551 3.278575 11 12 13 14 15 11 C 0.000000 12 C 1.353433 0.000000 13 C 2.390285 1.455730 0.000000 14 H 2.186427 3.370900 3.760427 0.000000 15 H 1.098433 2.159034 3.419167 2.495183 0.000000 16 H 2.159033 1.098432 2.216209 4.317525 2.552672 17 H 3.370903 2.186412 1.106671 4.863591 4.317518 18 C 2.515643 2.896628 2.511488 2.209496 3.456179 19 H 3.429323 3.852809 3.259901 2.512724 4.320269 20 H 2.967278 3.448482 3.278547 2.576103 3.735918 21 C 2.896660 2.515652 1.503806 3.505984 3.979263 22 H 3.852808 3.429330 2.139102 4.170793 4.947842 23 H 3.448574 2.967319 2.165824 4.210861 4.447574 16 17 18 19 20 16 H 0.000000 17 H 2.495145 0.000000 18 C 3.979221 3.505984 0.000000 19 H 4.947842 4.170869 1.123351 0.000000 20 H 4.447452 4.210784 1.122027 1.802182 0.000000 21 C 3.456177 2.209486 1.523581 2.175653 2.175907 22 H 4.320279 2.512786 2.175651 2.278542 2.906167 23 H 3.735936 2.576013 2.175909 2.906137 2.281226 21 22 23 21 C 0.000000 22 H 1.123352 0.000000 23 H 1.122025 1.802178 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2735216 0.8736767 0.6586378 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2636524032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH endo IRC AM1 v4.chk" B after Tr= -0.000061 0.000000 0.000099 Rot= 1.000000 0.000000 0.000033 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.872151221019E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=4.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=7.95D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.11D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.59D-06 Max=4.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.70D-07 Max=9.90D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-07 Max=1.23D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=1.97D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.48D-09 Max=4.07D-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 8 -0.002978820 -0.000001126 -0.008103794 2 6 -0.035794920 0.013026118 0.034816204 3 1 0.001961379 -0.002090742 -0.000521449 4 6 -0.035798851 -0.013028446 0.034824164 5 1 0.001960065 0.002090585 -0.000520606 6 6 -0.005202111 -0.000127255 0.002971472 7 6 -0.005202148 0.000125293 0.002974547 8 8 0.001134777 0.001968499 -0.001831246 9 8 0.001128516 -0.001965700 -0.001835183 10 6 0.039236031 -0.013500563 -0.035287518 11 6 0.001730012 -0.003388106 0.002364704 12 6 0.001732456 0.003386052 0.002358707 13 6 0.039235606 0.013504687 -0.035296951 14 1 0.000805476 -0.000705761 -0.000614833 15 1 -0.003441521 0.000781142 0.000946008 16 1 -0.003440836 -0.000782328 0.000945135 17 1 0.000804016 0.000705945 -0.000614528 18 6 0.001201463 0.000009526 -0.000271876 19 1 -0.001365525 -0.000123084 -0.000086523 20 1 0.001232504 0.000464452 0.001569334 21 6 0.001196905 -0.000008254 -0.000269913 22 1 -0.001366949 0.000122558 -0.000086368 23 1 0.001232472 -0.000463490 0.001570512 ------------------------------------------------------------------- Cartesian Forces: Max 0.039236031 RMS 0.012925190 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 = 0.000003652 at pt 29 Maximum DWI gradient std dev = 0.002483232 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 1.81138 # 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 8 0 2.066844 0.000064 0.193267 2 6 0 0.094990 0.751086 -0.939727 3 1 0 -0.126088 1.285203 -1.879596 4 6 0 0.095009 -0.751149 -0.939621 5 1 0 -0.125979 -1.285346 -1.879479 6 6 0 1.374422 -1.139837 -0.251685 7 6 0 1.374348 1.139903 -0.251781 8 8 0 1.870022 -2.216433 0.044051 9 8 0 1.869930 2.216513 0.043929 10 6 0 -1.279553 1.322939 0.180541 11 6 0 -0.921029 0.675721 1.441506 12 6 0 -0.920882 -0.675484 1.441580 13 6 0 -1.279191 -1.322935 0.180645 14 1 0 -1.215759 2.428750 0.168397 15 1 0 -0.538091 1.279989 2.274472 16 1 0 -0.537841 -1.279575 2.274626 17 1 0 -1.215249 -2.428750 0.168742 18 6 0 -2.485483 0.761600 -0.527457 19 1 0 -2.473360 1.138616 -1.585572 20 1 0 -3.430311 1.142323 -0.058368 21 6 0 -2.485272 -0.761972 -0.527417 22 1 0 -2.472999 -1.139035 -1.585515 23 1 0 -3.430014 -1.142938 -0.058357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.394978 0.000000 3 H 3.279832 1.103409 0.000000 4 C 2.394971 1.502235 2.253701 0.000000 5 H 3.279791 2.253668 2.570550 1.103421 0.000000 6 C 1.405989 2.384521 3.283664 1.503740 2.218579 7 C 1.406006 1.503730 2.218603 2.384514 3.283628 8 O 2.230215 3.595098 4.466131 2.503066 2.924194 9 O 2.230185 2.503092 2.924273 3.595099 4.466114 10 C 3.598407 1.863165 2.361370 2.728741 3.518177 11 C 3.307868 2.590028 3.468878 2.956020 3.937872 12 C 3.307742 2.955964 3.937792 2.589957 3.468896 13 C 3.598115 2.728584 3.518043 1.862891 2.361234 14 H 4.083457 2.400116 2.586379 3.613527 4.379033 15 H 3.571457 3.318374 4.174453 3.854443 4.899602 16 H 3.571262 3.854364 4.899509 3.318300 4.174477 17 H 4.083120 3.613417 4.378974 2.399915 2.586328 18 C 4.671515 2.613219 2.769329 3.019474 3.403706 19 H 5.007397 2.676512 2.370153 3.253457 3.387059 20 H 5.620212 3.654806 3.775603 4.097527 4.486495 21 C 4.671386 3.019453 3.403684 2.613022 2.769162 22 H 5.007173 3.253332 3.386947 2.676248 2.369879 23 H 5.620072 4.097535 4.486503 3.654574 3.775369 6 7 8 9 10 6 C 0.000000 7 C 2.279740 0.000000 8 O 1.221530 3.405613 0.000000 9 O 3.405585 1.221531 4.432946 0.000000 10 C 3.646323 2.695106 4.739790 3.276642 0.000000 11 C 3.381160 2.889886 4.255279 3.480907 1.462007 12 C 2.889843 3.381003 3.480913 4.255081 2.390097 13 C 2.694828 3.646071 3.276361 4.739551 2.645874 14 H 4.429484 2.923411 5.578103 3.095483 1.107716 15 H 3.986820 3.171593 4.795702 3.413351 2.221747 16 H 3.171518 3.986612 3.413352 4.795415 3.421756 17 H 2.923089 4.429236 3.095081 5.577847 3.752259 18 C 4.311656 3.888110 5.307139 4.627405 1.506860 19 H 4.666480 4.072328 5.725119 4.762490 2.139697 20 H 5.322696 4.808551 6.275768 5.408965 2.171511 21 C 3.887937 4.311586 4.627161 5.307127 2.510343 22 H 4.072070 4.666314 4.762153 5.725018 3.256468 23 H 4.808325 5.322656 5.408628 6.275809 3.280565 11 12 13 14 15 11 C 0.000000 12 C 1.351205 0.000000 13 C 2.390120 1.462031 0.000000 14 H 2.186500 3.368118 3.752241 0.000000 15 H 1.098005 2.159656 3.421776 2.492878 0.000000 16 H 2.159654 1.098004 2.221764 4.318270 2.559564 17 H 3.368120 2.186484 1.107726 4.857500 4.318262 18 C 2.516288 2.896600 2.510345 2.208121 3.451357 19 H 3.433250 3.855489 3.256500 2.514441 4.320323 20 H 2.960378 3.442601 3.280540 2.571100 3.718338 21 C 2.896633 2.516297 1.506872 3.503788 3.976394 22 H 3.855491 3.433257 2.139701 4.169646 4.949248 23 H 3.442690 2.960417 2.171534 4.208479 4.435751 16 17 18 19 20 16 H 0.000000 17 H 2.492836 0.000000 18 C 3.976352 3.503786 0.000000 19 H 4.949243 4.169719 1.123341 0.000000 20 H 4.435633 4.208401 1.121470 1.802254 0.000000 21 C 3.451355 2.208109 1.523572 2.175332 2.177027 22 H 4.320333 2.514502 2.175329 2.277651 2.907442 23 H 3.718352 2.571005 2.177030 2.907415 2.285261 21 22 23 21 C 0.000000 22 H 1.123342 0.000000 23 H 1.121467 1.802250 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2764895 0.8764000 0.6599280 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6056955207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH endo IRC AM1 v4.chk" B after Tr= -0.000081 0.000000 0.000124 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.956486852651E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=4.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=6.90D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=2.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.43D-06 Max=3.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.97D-07 Max=8.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.15D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.85D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-09 Max=3.92D-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 8 -0.003199037 -0.000000986 -0.009077268 2 6 -0.037310242 0.012601269 0.036718118 3 1 0.001676407 -0.002148272 -0.000193902 4 6 -0.037312049 -0.012603068 0.036725127 5 1 0.001675123 0.002147995 -0.000193059 6 6 -0.006087515 -0.000110279 0.003766446 7 6 -0.006088022 0.000108509 0.003769170 8 8 0.001168675 0.002217681 -0.002198477 9 8 0.001162456 -0.002215178 -0.002202156 10 6 0.041419214 -0.014468522 -0.036410377 11 6 0.001509806 -0.002773418 0.001390831 12 6 0.001512458 0.002770982 0.001384877 13 6 0.041416407 0.014472339 -0.036418455 14 1 0.000953526 -0.000793211 -0.000752622 15 1 -0.003650599 0.000821997 0.000880627 16 1 -0.003649840 -0.000823287 0.000879711 17 1 0.000952174 0.000793419 -0.000752450 18 6 0.001985839 -0.000020465 -0.000360335 19 1 -0.001493691 -0.000093939 -0.000066224 20 1 0.001436469 0.000498037 0.001766863 21 6 0.001981133 0.000022021 -0.000358436 22 1 -0.001495138 0.000093388 -0.000066069 23 1 0.001436445 -0.000497012 0.001768062 ------------------------------------------------------------------- Cartesian Forces: Max 0.041419214 RMS 0.013520707 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 = 0.000003708 at pt 19 Maximum DWI gradient std dev = 0.001958584 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 2.07016 # 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 8 0 2.066008 0.000063 0.190857 2 6 0 0.082231 0.755245 -0.927060 3 1 0 -0.120003 1.276703 -1.880116 4 6 0 0.082251 -0.755308 -0.926952 5 1 0 -0.119899 -1.276847 -1.879997 6 6 0 1.372229 -1.139872 -0.250286 7 6 0 1.372155 1.139937 -0.250381 8 8 0 1.870318 -2.215843 0.043449 9 8 0 1.870224 2.215924 0.043327 10 6 0 -1.265301 1.317931 0.168127 11 6 0 -0.920562 0.674846 1.441813 12 6 0 -0.920415 -0.674610 1.441885 13 6 0 -1.264940 -1.317926 0.168229 14 1 0 -1.211648 2.425487 0.165120 15 1 0 -0.553035 1.283447 2.277993 16 1 0 -0.552782 -1.283039 2.278143 17 1 0 -1.211143 -2.425486 0.165465 18 6 0 -2.484677 0.761586 -0.527590 19 1 0 -2.479573 1.138316 -1.585820 20 1 0 -3.424206 1.144385 -0.050888 21 6 0 -2.484469 -0.761958 -0.527550 22 1 0 -2.479218 -1.138737 -1.585762 23 1 0 -3.423909 -1.144996 -0.050872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.399043 0.000000 3 H 3.270685 1.105049 0.000000 4 C 2.399036 1.510553 2.253552 0.000000 5 H 3.270645 2.253518 2.553549 1.105061 0.000000 6 C 1.405485 2.390312 3.274590 1.506590 2.213858 7 C 1.405502 1.506581 2.213883 2.390305 3.274556 8 O 2.229409 3.600903 4.456383 2.504401 2.922724 9 O 2.229380 2.504427 2.922802 3.600904 4.456367 10 C 3.582584 1.825348 2.347064 2.704333 3.498518 11 C 3.307540 2.573639 3.469632 2.943132 3.935046 12 C 3.307412 2.943074 3.934968 2.573566 3.469642 13 C 3.582293 2.704176 3.498385 1.825071 2.346921 14 H 4.077545 2.378380 2.587351 3.603367 4.368260 15 H 3.586446 3.309823 4.180602 3.851206 4.902203 16 H 3.586249 3.851126 4.902112 3.309744 4.180616 17 H 4.077212 3.603260 4.368203 2.378180 2.587296 18 C 4.669563 2.597814 2.772428 3.008252 3.402410 19 H 5.011437 2.672742 2.381877 3.253131 3.389339 20 H 5.613409 3.635135 3.779067 4.083082 4.486251 21 C 4.669435 3.008232 3.402392 2.597617 2.772258 22 H 5.011220 3.253011 3.389232 2.672484 2.381604 23 H 5.613268 4.083092 4.486263 3.634904 3.778831 6 7 8 9 10 6 C 0.000000 7 C 2.279809 0.000000 8 O 1.221509 3.405255 0.000000 9 O 3.405228 1.221509 4.431767 0.000000 10 C 3.629385 2.676379 4.726014 3.263968 0.000000 11 C 3.378357 2.887280 4.254470 3.481261 1.467883 12 C 2.887236 3.378198 3.481266 4.254271 2.389901 13 C 2.676102 3.629131 3.263690 4.725775 2.635857 14 H 4.422756 2.915702 5.572725 3.091390 1.108859 15 H 3.996413 3.181136 4.807376 3.425702 2.227116 16 H 3.181056 3.996202 3.425697 4.807089 3.424164 17 H 2.915385 4.422511 3.090994 5.572471 3.743811 18 C 4.309080 3.885248 5.306331 4.626685 1.510106 19 H 4.670137 4.076667 5.729437 4.768239 2.140806 20 H 5.316332 4.800510 6.271524 5.402598 2.176914 21 C 3.885076 4.309011 4.626445 5.306320 2.509238 22 H 4.076414 4.669976 4.767909 5.729340 3.253451 23 H 4.800285 5.316291 5.402263 6.271563 3.282310 11 12 13 14 15 11 C 0.000000 12 C 1.349455 0.000000 13 C 2.389927 1.467908 0.000000 14 H 2.186189 3.365345 3.743794 0.000000 15 H 1.097574 2.160563 3.424187 2.490433 0.000000 16 H 2.160560 1.097573 2.227134 4.318812 2.566486 17 H 3.365347 2.186170 1.108870 4.850974 4.318804 18 C 2.516452 2.896275 2.509241 2.206585 3.445994 19 H 3.436842 3.858066 3.253482 2.515996 4.319914 20 H 2.952432 3.435998 3.282288 2.565793 3.699547 21 C 2.896308 2.516460 1.510119 3.501381 3.973058 22 H 3.858070 3.436849 2.140810 4.168455 4.950330 23 H 3.436085 2.952469 2.176937 4.205841 4.422993 16 17 18 19 20 16 H 0.000000 17 H 2.490388 0.000000 18 C 3.973015 3.501378 0.000000 19 H 4.950322 4.168525 1.123299 0.000000 20 H 4.422878 4.205763 1.120934 1.802327 0.000000 21 C 3.445991 2.206571 1.523544 2.175086 2.178177 22 H 4.319924 2.516056 2.175084 2.277053 2.908864 23 H 3.699559 2.565695 2.178181 2.908839 2.289381 21 22 23 21 C 0.000000 22 H 1.123300 0.000000 23 H 1.120931 1.802323 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2796250 0.8792428 0.6612659 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9736328744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH endo IRC AM1 v4.chk" B after Tr= -0.000098 0.000000 0.000145 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.104388028840 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=4.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=5.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=1.98D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=3.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.43D-07 Max=6.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=1.07D-07 Max=8.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.77D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.27D-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 8 -0.003412193 -0.000000797 -0.009961235 2 6 -0.038066698 0.012048849 0.037973607 3 1 0.001378974 -0.002171078 0.000113182 4 6 -0.038064772 -0.012049269 0.037978053 5 1 0.001377773 0.002170727 0.000113933 6 6 -0.006912818 -0.000090876 0.004518778 7 6 -0.006913904 0.000089337 0.004521340 8 8 0.001166144 0.002438190 -0.002555677 9 8 0.001159978 -0.002435957 -0.002559140 10 6 0.042799936 -0.015102195 -0.036897282 11 6 0.001261159 -0.002253663 0.000443006 12 6 0.001263875 0.002250852 0.000437312 13 6 0.042792841 0.015104739 -0.036902342 14 1 0.001088362 -0.000860305 -0.000875347 15 1 -0.003809822 0.000849962 0.000792069 16 1 -0.003808994 -0.000851336 0.000791144 17 1 0.001087065 0.000860472 -0.000875257 18 6 0.002779530 -0.000048778 -0.000432660 19 1 -0.001597277 -0.000058668 -0.000038831 20 1 0.001627550 0.000520044 0.001941803 21 6 0.002774516 0.000050599 -0.000430779 22 1 -0.001598714 0.000058091 -0.000038663 23 1 0.001627489 -0.000518941 0.001942986 ------------------------------------------------------------------- Cartesian Forces: Max 0.042799936 RMS 0.013877596 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 = 0.000004300 at pt 28 Maximum DWI gradient std dev = 0.001619515 at pt 47 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 2.32894 # 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 8 0 2.065134 0.000063 0.188278 2 6 0 0.069571 0.759130 -0.914313 3 1 0 -0.115173 1.268285 -1.879430 4 6 0 0.069592 -0.759193 -0.914205 5 1 0 -0.115074 -1.268430 -1.879307 6 6 0 1.369814 -1.139901 -0.248670 7 6 0 1.369739 1.139965 -0.248764 8 8 0 1.870605 -2.215212 0.042770 9 8 0 1.870509 2.215293 0.042647 10 6 0 -1.250974 1.312859 0.155875 11 6 0 -0.920192 0.674149 1.441808 12 6 0 -0.920043 -0.673914 1.441878 13 6 0 -1.250617 -1.312853 0.155976 14 1 0 -1.207110 2.422054 0.161451 15 1 0 -0.568267 1.286935 2.281071 16 1 0 -0.568011 -1.286531 2.281218 17 1 0 -1.206610 -2.422053 0.161797 18 6 0 -2.483624 0.761564 -0.527742 19 1 0 -2.486042 1.138171 -1.585946 20 1 0 -3.417489 1.146478 -0.042889 21 6 0 -2.483417 -0.761935 -0.527701 22 1 0 -2.485693 -1.138594 -1.585888 23 1 0 -3.417192 -1.147084 -0.042869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.402949 0.000000 3 H 3.261525 1.106715 0.000000 4 C 2.402941 1.518323 2.253101 0.000000 5 H 3.261486 2.253066 2.536715 1.106728 0.000000 6 C 1.404960 2.395836 3.265566 1.509454 2.209160 7 C 1.404976 1.509446 2.209185 2.395828 3.265533 8 O 2.228555 3.606444 4.446675 2.505881 2.921249 9 O 2.228527 2.505906 2.921325 3.606444 4.446659 10 C 3.566659 1.787669 2.331201 2.679994 3.477829 11 C 3.307249 2.556982 3.468670 2.930006 3.930856 12 C 3.307120 2.929947 3.930781 2.556908 3.468674 13 C 3.566370 2.679837 3.477698 1.787394 2.331054 14 H 4.071159 2.356374 2.586253 3.592678 4.356250 15 H 3.601475 3.300894 4.185142 3.847504 4.903470 16 H 3.601274 3.847423 4.903380 3.300810 4.185146 17 H 4.070830 3.592572 4.356195 2.356178 2.586195 18 C 4.667309 2.582296 2.773696 2.996826 3.399653 19 H 5.015612 2.669442 2.392505 3.253074 3.391059 20 H 5.605966 3.615108 3.780609 4.068231 4.484435 21 C 4.667182 2.996808 3.399639 2.582102 2.773523 22 H 5.015399 3.252959 3.390958 2.669192 2.392235 23 H 5.605825 4.068241 4.484450 3.614879 3.780373 6 7 8 9 10 6 C 0.000000 7 C 2.279866 0.000000 8 O 1.221484 3.404860 0.000000 9 O 3.404833 1.221484 4.430505 0.000000 10 C 3.612231 2.657398 4.712147 3.251287 0.000000 11 C 3.375295 2.884233 4.253734 3.481492 1.473428 12 C 2.884188 3.375134 3.481497 4.253534 2.389683 13 C 2.657124 3.611979 3.251014 4.711909 2.625711 14 H 4.415456 2.907263 5.566924 3.086844 1.110076 15 H 4.005656 3.190225 4.819037 3.438026 2.232312 16 H 3.190141 4.005443 3.438014 4.818751 3.426419 17 H 2.906950 4.415213 3.086454 5.566672 3.735180 18 C 4.306092 3.881935 5.305279 4.625706 1.513500 19 H 4.673921 4.081067 5.733957 4.774102 2.142394 20 H 5.309250 4.791657 6.266756 5.395610 2.181966 21 C 3.881766 4.306024 4.625469 5.305267 2.508179 22 H 4.080819 4.673765 4.773778 5.733863 3.250829 23 H 4.791433 5.309208 5.395278 6.266792 3.283796 11 12 13 14 15 11 C 0.000000 12 C 1.348062 0.000000 13 C 2.389711 1.473453 0.000000 14 H 2.185591 3.362576 3.735164 0.000000 15 H 1.097142 2.161693 3.426444 2.487851 0.000000 16 H 2.161691 1.097141 2.232329 4.319197 2.573466 17 H 3.362577 2.185570 1.110088 4.844107 4.319189 18 C 2.516165 2.895649 2.508183 2.204927 3.440063 19 H 3.440131 3.860534 3.250859 2.517424 4.319006 20 H 2.943453 3.428643 3.283776 2.560201 3.679481 21 C 2.895682 2.516173 1.513513 3.498811 3.969240 22 H 3.860541 3.440139 2.142398 4.167276 4.951069 23 H 3.428726 2.943487 2.181987 4.202970 4.409253 16 17 18 19 20 16 H 0.000000 17 H 2.487802 0.000000 18 C 3.969196 3.498806 0.000000 19 H 4.951058 4.167343 1.123225 0.000000 20 H 4.409142 4.202891 1.120421 1.802411 0.000000 21 C 3.440059 2.204912 1.523498 2.174923 2.179351 22 H 4.319016 2.517484 2.174920 2.276765 2.910437 23 H 3.679491 2.560099 2.179355 2.910415 2.293562 21 22 23 21 C 0.000000 22 H 1.123226 0.000000 23 H 1.120419 1.802408 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2829069 0.8821981 0.6626490 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3657554985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH endo IRC AM1 v4.chk" B after Tr= -0.000113 0.000000 0.000163 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.113271204884 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.83D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=4.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.71D-05 Max=5.64D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.17D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.06D-07 Max=5.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.03D-07 Max=7.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.71D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.86D-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 8 -0.003614926 -0.000000557 -0.010743174 2 6 -0.037904250 0.011333440 0.038426834 3 1 0.001089163 -0.002162853 0.000382507 4 6 -0.037896876 -0.011331537 0.038426960 5 1 0.001088106 0.002162494 0.000383062 6 6 -0.007643132 -0.000073217 0.005208107 7 6 -0.007644953 0.000071989 0.005210740 8 8 0.001131133 0.002624205 -0.002893432 9 8 0.001125043 -0.002622190 -0.002896728 10 6 0.043205539 -0.015316928 -0.036621535 11 6 0.000982220 -0.001815561 -0.000440808 12 6 0.000984831 0.001812364 -0.000445960 13 6 0.043192034 0.015317079 -0.036621718 14 1 0.001204110 -0.000901067 -0.000977982 15 1 -0.003921470 0.000865535 0.000687408 16 1 -0.003920580 -0.000866959 0.000686520 17 1 0.001202805 0.000901118 -0.000977915 18 6 0.003548997 -0.000074534 -0.000483609 19 1 -0.001674510 -0.000019046 -0.000004732 20 1 0.001799668 0.000529673 0.002090280 21 6 0.003543445 0.000076583 -0.000481678 22 1 -0.001675896 0.000018439 -0.000004542 23 1 0.001799498 -0.000528469 0.002091394 ------------------------------------------------------------------- Cartesian Forces: Max 0.043205539 RMS 0.013939344 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= -0.0026825177 Current lowest Hessian eigenvalue = 0.0002515401 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005282 at pt 28 Maximum DWI gradient std dev = 0.001435520 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 2.58772 # 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 8 0 2.064207 0.000063 0.185503 2 6 0 0.057060 0.762768 -0.901494 3 1 0 -0.111421 1.259889 -1.877726 4 6 0 0.057084 -0.762830 -0.901386 5 1 0 -0.111325 -1.260036 -1.877601 6 6 0 1.367160 -1.139924 -0.246827 7 6 0 1.367084 1.139988 -0.246920 8 8 0 1.870881 -2.214535 0.042007 9 8 0 1.870784 2.214618 0.041883 10 6 0 -1.236607 1.307762 0.143786 11 6 0 -0.919919 0.673586 1.441520 12 6 0 -0.919770 -0.673353 1.441589 13 6 0 -1.236256 -1.307757 0.143888 14 1 0 -1.202131 2.418496 0.157401 15 1 0 -0.583941 1.290481 2.283734 16 1 0 -0.583681 -1.290084 2.283878 17 1 0 -1.201636 -2.418494 0.157747 18 6 0 -2.482315 0.761533 -0.527906 19 1 0 -2.492801 1.138190 -1.585930 20 1 0 -3.410104 1.148596 -0.034307 21 6 0 -2.482110 -0.761903 -0.527865 22 1 0 -2.492457 -1.138617 -1.585871 23 1 0 -3.409809 -1.149197 -0.034282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.406641 0.000000 3 H 3.252297 1.108397 0.000000 4 C 2.406632 1.525598 2.252338 0.000000 5 H 3.252260 2.252304 2.519926 1.108409 0.000000 6 C 1.404406 2.401081 3.256553 1.512265 2.204489 7 C 1.404422 1.512258 2.204514 2.401071 3.256521 8 O 2.227647 3.611714 4.436950 2.507448 2.919778 9 O 2.227620 2.507473 2.919853 3.611711 4.436935 10 C 3.550661 1.750201 2.314054 2.655819 3.456278 11 C 3.306995 2.540109 3.466239 2.916682 3.925466 12 C 3.306865 2.916621 3.925392 2.540036 3.466237 13 C 3.550378 2.655666 3.456151 1.749935 2.313907 14 H 4.064304 2.334150 2.583362 3.581548 4.343119 15 H 3.616689 3.291663 4.188312 3.843435 4.903593 16 H 3.616485 3.843351 4.903502 3.291578 4.188309 17 H 4.063979 3.581444 4.343067 2.333960 2.583302 18 C 4.664724 2.566709 2.773357 2.985250 3.395587 19 H 5.019924 2.666681 2.402276 3.253367 3.392343 20 H 5.597815 3.594733 3.780462 4.052995 4.481203 21 C 4.664600 2.985231 3.395576 2.566520 2.773183 22 H 5.019716 3.253256 3.392247 2.666439 2.402007 23 H 5.597674 4.053005 4.481221 3.594509 3.780225 6 7 8 9 10 6 C 0.000000 7 C 2.279912 0.000000 8 O 1.221453 3.404426 0.000000 9 O 3.404400 1.221454 4.429153 0.000000 10 C 3.594907 2.638183 4.698236 3.238619 0.000000 11 C 3.371952 2.880754 4.253051 3.481635 1.478711 12 C 2.880708 3.371790 3.481638 4.252851 2.389455 13 C 2.637916 3.594658 3.238352 4.698002 2.615519 14 H 4.407608 2.898089 5.560728 3.081837 1.111351 15 H 4.014649 3.198962 4.830801 3.450449 2.237332 16 H 3.198874 4.014433 3.450431 4.830515 3.428573 17 H 2.897781 4.407367 3.081454 5.560478 3.726447 18 C 4.302674 3.878151 5.303970 4.624455 1.517011 19 H 4.677852 4.085544 5.738699 4.780099 2.144456 20 H 5.301390 4.781925 6.261412 5.387948 2.186582 21 C 3.877984 4.302606 4.624221 5.303959 2.507171 22 H 4.085301 4.677701 4.779781 5.738609 3.248637 23 H 4.781704 5.301348 5.387620 6.261446 3.284990 11 12 13 14 15 11 C 0.000000 12 C 1.346939 0.000000 13 C 2.389485 1.478736 0.000000 14 H 2.184791 3.359820 3.726433 0.000000 15 H 1.096707 2.163015 3.428600 2.485129 0.000000 16 H 2.163013 1.096706 2.237347 4.319484 2.580565 17 H 3.359822 2.184769 1.111363 4.836990 4.319476 18 C 2.515444 2.894712 2.507176 2.203189 3.433502 19 H 3.443148 3.862898 3.248666 2.518772 4.317550 20 H 2.933381 3.420458 3.284972 2.554319 3.657956 21 C 2.894745 2.515452 1.517024 3.496123 3.964899 22 H 3.862907 3.443157 2.144462 4.166172 4.951444 23 H 3.420538 2.933414 2.186599 4.199883 4.394401 16 17 18 19 20 16 H 0.000000 17 H 2.485077 0.000000 18 C 3.964855 3.496117 0.000000 19 H 4.951431 4.166236 1.123118 0.000000 20 H 4.394292 4.199803 1.119934 1.802522 0.000000 21 C 3.433498 2.203173 1.523436 2.174849 2.180546 22 H 4.317560 2.518831 2.174847 2.276807 2.912176 23 H 3.657965 2.554215 2.180550 2.912156 2.297793 21 22 23 21 C 0.000000 22 H 1.123119 0.000000 23 H 1.119931 1.802519 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2863189 0.8852636 0.6640771 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7811706671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH endo IRC AM1 v4.chk" B after Tr= -0.000127 0.000000 0.000181 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.122094161294 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.68D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.79D-04 Max=4.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=5.48D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.84D-05 Max=1.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=3.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.81D-07 Max=5.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.97D-08 Max=7.46D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.66D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=1.81D-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 8 -0.003793380 -0.000000239 -0.011402245 2 6 -0.036597418 0.010383788 0.037861655 3 1 0.000820465 -0.002122432 0.000600158 4 6 -0.036583195 -0.010378686 0.037855873 5 1 0.000819603 0.002122145 0.000600407 6 6 -0.008237694 -0.000061605 0.005814321 7 6 -0.008240430 0.000060798 0.005817306 8 8 0.001067901 0.002766804 -0.003201187 9 8 0.001061925 -0.002764942 -0.003204368 10 6 0.042396435 -0.015004010 -0.035395937 11 6 0.000663074 -0.001441229 -0.001230815 12 6 0.000665356 0.001437628 -0.001235073 13 6 0.042374618 0.015000646 -0.035389532 14 1 0.001294651 -0.000908011 -0.001055571 15 1 -0.003983042 0.000867041 0.000572250 16 1 -0.003982095 -0.000868474 0.000571460 17 1 0.001293273 0.000907863 -0.001055462 18 6 0.004261390 -0.000096139 -0.000505836 19 1 -0.001722078 0.000023705 0.000036015 20 1 0.001944686 0.000524658 0.002206564 21 6 0.004255011 0.000098358 -0.000503759 22 1 -0.001723367 -0.000024342 0.000036235 23 1 0.001944312 -0.000523324 0.002207542 ------------------------------------------------------------------- Cartesian Forces: Max 0.042396435 RMS 0.013628108 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 = 0.000006516 at pt 19 Maximum DWI gradient std dev = 0.001400087 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25879 NET REACTION COORDINATE UP TO THIS POINT = 2.84651 # 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 8 0 2.063207 0.000063 0.182475 2 6 0 0.044768 0.766162 -0.888610 3 1 0 -0.108575 1.251416 -1.875163 4 6 0 0.044799 -0.766222 -0.888505 5 1 0 -0.108482 -1.251564 -1.875039 6 6 0 1.364234 -1.139947 -0.244724 7 6 0 1.364157 1.140010 -0.244817 8 8 0 1.871147 -2.213805 0.041140 9 8 0 1.871049 2.213888 0.041015 10 6 0 -1.222235 1.302692 0.131867 11 6 0 -0.919756 0.673127 1.440966 12 6 0 -0.919607 -0.672895 1.441033 13 6 0 -1.221893 -1.302688 0.131973 14 1 0 -1.196663 2.414860 0.152946 15 1 0 -0.600322 1.294135 2.286018 16 1 0 -0.600058 -1.293744 2.286159 17 1 0 -1.196174 -2.414860 0.153293 18 6 0 -2.480725 0.761494 -0.528078 19 1 0 -2.499934 1.138394 -1.585738 20 1 0 -3.401939 1.150737 -0.025007 21 6 0 -2.480523 -0.761864 -0.528036 22 1 0 -2.499594 -1.138823 -1.585678 23 1 0 -3.401646 -1.151332 -0.024979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.410026 0.000000 3 H 3.242899 1.110078 0.000000 4 C 2.410013 1.532384 2.251195 0.000000 5 H 3.242863 2.251165 2.502980 1.110090 0.000000 6 C 1.403811 2.405998 3.247478 1.514936 2.199835 7 C 1.403826 1.514932 2.199859 2.405984 3.247447 8 O 2.226673 3.616670 4.427107 2.509041 2.918318 9 O 2.226646 2.509066 2.918390 3.616663 4.427094 10 C 3.534619 1.713049 2.295875 2.631908 3.433998 11 C 3.306793 2.523071 3.462535 2.903192 3.918990 12 C 3.306662 2.903126 3.918916 2.523002 3.462530 13 C 3.534344 2.631760 3.433879 1.712799 2.295733 14 H 4.056952 2.311751 2.578907 3.570032 4.328917 15 H 3.632341 3.282250 4.190355 3.839121 4.902743 16 H 3.632134 3.839032 4.902652 3.282166 4.190345 17 H 4.056632 3.569930 4.328867 2.311572 2.578849 18 C 4.661757 2.551102 2.771599 2.973566 3.390316 19 H 5.024403 2.664592 2.411460 3.254129 3.393322 20 H 5.588821 3.574003 3.778818 4.037371 4.476665 21 C 4.661634 2.973545 3.390308 2.550922 2.771425 22 H 5.024199 3.254021 3.393232 2.664361 2.411194 23 H 5.588681 4.037377 4.476684 3.573789 3.778584 6 7 8 9 10 6 C 0.000000 7 C 2.279957 0.000000 8 O 1.221414 3.403952 0.000000 9 O 3.403926 1.221414 4.427693 0.000000 10 C 3.577447 2.618736 4.684335 3.225979 0.000000 11 C 3.368293 2.876821 4.252415 3.481724 1.483774 12 C 2.876776 3.368129 3.481726 4.252214 2.389235 13 C 2.618479 3.577205 3.225722 4.684108 2.605381 14 H 4.399202 2.888123 5.554142 3.076325 1.112661 15 H 4.023542 3.207500 4.842859 3.463186 2.242145 16 H 3.207408 4.023324 3.463160 4.842573 3.430679 17 H 2.887821 4.398964 3.075949 5.553897 3.717705 18 C 4.298776 3.873839 5.302378 4.622905 1.520599 19 H 4.681981 4.090143 5.743720 4.786283 2.147015 20 H 5.292628 4.771174 6.255394 5.379503 2.190619 21 C 3.873676 4.298709 4.622675 5.302367 2.506223 22 H 4.089905 4.681833 4.785970 5.743634 3.246938 23 H 4.770956 5.292585 5.379179 6.255427 3.285828 11 12 13 14 15 11 C 0.000000 12 C 1.346022 0.000000 13 C 2.389267 1.483798 0.000000 14 H 2.183874 3.357105 3.717693 0.000000 15 H 1.096268 2.164521 3.430708 2.482266 0.000000 16 H 2.164518 1.096267 2.242159 4.319754 2.587879 17 H 3.357108 2.183852 1.112673 4.829720 4.319746 18 C 2.514273 2.893434 2.506228 2.201415 3.426188 19 H 3.445921 3.865171 3.246968 2.520099 4.315469 20 H 2.922057 3.411287 3.285809 2.548121 3.634620 21 C 2.893469 2.514281 1.520609 3.493366 3.959949 22 H 3.865181 3.445930 2.147021 4.165226 4.951420 23 H 3.411366 2.922090 2.190631 4.196586 4.378177 16 17 18 19 20 16 H 0.000000 17 H 2.482211 0.000000 18 C 3.959904 3.493360 0.000000 19 H 4.951404 4.165289 1.122972 0.000000 20 H 4.378071 4.196507 1.119476 1.802678 0.000000 21 C 3.426184 2.201399 1.523358 2.174877 2.181763 22 H 4.315479 2.520157 2.174875 2.277217 2.914105 23 H 3.634629 2.548016 2.181768 2.914087 2.302069 21 22 23 21 C 0.000000 22 H 1.122973 0.000000 23 H 1.119473 1.802675 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2898513 0.8884446 0.6655532 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2201003827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH endo IRC AM1 v4.chk" B after Tr= -0.000141 0.000000 0.000199 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.130600876859 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.24D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.77D-04 Max=5.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.47D-05 Max=5.39D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=3.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.64D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.78D-08 Max=7.71D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.61D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=1.75D-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 8 -0.003920707 0.000000177 -0.011904207 2 6 -0.033890870 0.009115172 0.036026231 3 1 0.000583145 -0.002043878 0.000752781 4 6 -0.033869360 -0.009106359 0.036013639 5 1 0.000582526 0.002043759 0.000752628 6 6 -0.008643509 -0.000060697 0.006311810 7 6 -0.008647329 0.000060448 0.006315450 8 8 0.000981006 0.002851771 -0.003465138 9 8 0.000975208 -0.002849972 -0.003468251 10 6 0.040096669 -0.014040898 -0.033005266 11 6 0.000286588 -0.001113946 -0.001896077 12 6 0.000288271 0.001109912 -0.001899043 13 6 0.040065550 0.014033181 -0.032991258 14 1 0.001352377 -0.000871988 -0.001101923 15 1 -0.003986651 0.000850242 0.000451569 16 1 -0.003985668 -0.000851630 0.000450955 17 1 0.001350856 0.000871565 -0.001101702 18 6 0.004879078 -0.000110505 -0.000487928 19 1 -0.001734347 0.000068617 0.000083560 20 1 0.002050905 0.000500843 0.002281591 21 6 0.004871537 0.000112812 -0.000485590 22 1 -0.001735487 -0.000069283 0.000083816 23 1 0.002050214 -0.000499344 0.002282353 ------------------------------------------------------------------- Cartesian Forces: Max 0.040096669 RMS 0.012856284 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 = 0.000007857 at pt 19 Maximum DWI gradient std dev = 0.001533646 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 3.10529 # 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 8 0 2.062104 0.000063 0.179096 2 6 0 0.032809 0.769283 -0.875670 3 1 0 -0.106470 1.242723 -1.871873 4 6 0 0.032849 -0.769338 -0.875571 5 1 0 -0.106379 -1.242871 -1.871750 6 6 0 1.360972 -1.139973 -0.242296 7 6 0 1.360893 1.140037 -0.242387 8 8 0 1.871408 -2.213004 0.040140 9 8 0 1.871308 2.213088 0.040015 10 6 0 -1.207901 1.297718 0.120148 11 6 0 -0.919738 0.672749 1.440146 12 6 0 -0.919588 -0.672518 1.440213 13 6 0 -1.207572 -1.297718 0.120260 14 1 0 -1.190601 2.411211 0.148021 15 1 0 -0.617846 1.297963 2.287967 16 1 0 -0.617577 -1.297578 2.288105 17 1 0 -1.190119 -2.411213 0.148369 18 6 0 -2.478802 0.761449 -0.528246 19 1 0 -2.507586 1.138821 -1.585315 20 1 0 -3.392796 1.152891 -0.014749 21 6 0 -2.478603 -0.761818 -0.528204 22 1 0 -2.507252 -1.139253 -1.585254 23 1 0 -3.392507 -1.153480 -0.014718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.412938 0.000000 3 H 3.233171 1.111740 0.000000 4 C 2.412919 1.538621 2.249538 0.000000 5 H 3.233137 2.249514 2.485594 1.111751 0.000000 6 C 1.403154 2.410485 3.238232 1.517339 2.195182 7 C 1.403170 1.517337 2.195205 2.410464 3.238203 8 O 2.225610 3.621214 4.416996 2.510577 2.916869 9 O 2.225584 2.510603 2.916938 3.621201 4.416983 10 C 3.518568 1.676383 2.276911 2.608379 3.411099 11 C 3.306680 2.505926 3.457708 2.889564 3.911496 12 C 3.306549 2.889491 3.911422 2.505866 3.457702 13 C 3.518307 2.608240 3.410992 1.676159 2.276782 14 H 4.049035 2.289236 2.573067 3.558154 4.313620 15 H 3.648837 3.272835 4.191518 3.834724 4.901090 16 H 3.648628 3.834630 4.900998 3.272756 4.191504 17 H 4.048723 3.558057 4.313575 2.289073 2.573013 18 C 4.658313 2.535539 2.768559 2.961813 3.383887 19 H 5.029114 2.663412 2.420387 3.255552 3.394156 20 H 5.578757 3.552902 3.775833 4.021321 4.470868 21 C 4.658193 2.961789 3.383881 2.535372 2.768389 22 H 5.028915 3.255446 3.394071 2.663193 2.420125 23 H 5.578620 4.021323 4.470889 3.552702 3.775605 6 7 8 9 10 6 C 0.000000 7 C 2.280010 0.000000 8 O 1.221357 3.403430 0.000000 9 O 3.403404 1.221357 4.426092 0.000000 10 C 3.559889 2.599038 4.670516 3.213387 0.000000 11 C 3.364254 2.872378 4.251833 3.481803 1.488630 12 C 2.872334 3.364088 3.481804 4.251632 2.389042 13 C 2.598797 3.559659 3.213143 4.670300 2.595436 14 H 4.390191 2.877224 5.547153 3.070212 1.113976 15 H 4.032553 3.216059 4.855513 3.476583 2.246687 16 H 3.215964 4.032332 3.476550 4.855227 3.432795 17 H 2.876932 4.389958 3.069845 5.546913 3.709081 18 C 4.294303 3.868889 5.300450 4.621000 1.524201 19 H 4.686400 4.094947 5.749124 4.792751 2.150124 20 H 5.282737 4.759154 6.248529 5.370085 2.193841 21 C 3.868731 4.294237 4.620774 5.300440 2.505340 22 H 4.094715 4.686256 4.792443 5.749041 3.245849 23 H 4.758942 5.282694 5.369767 6.248561 3.286192 11 12 13 14 15 11 C 0.000000 12 C 1.345266 0.000000 13 C 2.389076 1.488652 0.000000 14 H 2.182935 3.354488 3.709071 0.000000 15 H 1.095825 2.166225 3.432825 2.479261 0.000000 16 H 2.166223 1.095825 2.246696 4.320119 2.595541 17 H 3.354492 2.182913 1.113987 4.822424 4.320112 18 C 2.512592 2.891754 2.505346 2.199662 3.417903 19 H 3.448463 3.867364 3.245881 2.521484 4.312628 20 H 2.909171 3.400851 3.286170 2.541560 3.608864 21 C 2.891789 2.512601 1.524209 3.490608 3.954230 22 H 3.867376 3.448473 2.150130 4.164565 4.950931 23 H 3.400930 2.909205 2.193847 4.193077 4.360123 16 17 18 19 20 16 H 0.000000 17 H 2.479205 0.000000 18 C 3.954186 3.490602 0.000000 19 H 4.950914 4.164628 1.122779 0.000000 20 H 4.360020 4.192998 1.119058 1.802906 0.000000 21 C 3.417901 2.199647 1.523267 2.175029 2.183001 22 H 4.312638 2.521541 2.175027 2.278074 2.916265 23 H 3.608877 2.541457 2.183007 2.916248 2.306371 21 22 23 21 C 0.000000 22 H 1.122780 0.000000 23 H 1.119056 1.802904 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2935018 0.8917560 0.6670847 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6841258964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH endo IRC AM1 v4.chk" B after Tr= -0.000157 0.000000 0.000219 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.138481634743 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=5.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.40D-05 Max=5.56D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=1.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.53D-07 Max=5.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.63D-08 Max=7.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.57D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=1.71D-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 8 -0.003951085 0.000000689 -0.012192640 2 6 -0.029548580 0.007453874 0.032663345 3 1 0.000386956 -0.001916179 0.000826225 4 6 -0.029521144 -0.007441624 0.032644455 5 1 0.000386601 0.001916332 0.000825614 6 6 -0.008785999 -0.000075626 0.006661754 7 6 -0.008791008 0.000076096 0.006666342 8 8 0.000875963 0.002855806 -0.003664871 9 8 0.000870430 -0.002853938 -0.003667943 10 6 0.036036330 -0.012308639 -0.029244828 11 6 -0.000172709 -0.000819312 -0.002397020 12 6 -0.000171904 0.000814804 -0.002398309 13 6 0.035996740 0.012296435 -0.029223629 14 1 0.001366649 -0.000782803 -0.001108221 15 1 -0.003917388 0.000807408 0.000330396 16 1 -0.003916403 -0.000808685 0.000330042 17 1 0.001364929 0.000782066 -0.001107827 18 6 0.005352608 -0.000112037 -0.000411983 19 1 -0.001702187 0.000114536 0.000138120 20 1 0.002100932 0.000451604 0.002300678 21 6 0.005343595 0.000114330 -0.000409255 22 1 -0.001703130 -0.000115225 0.000138412 23 1 0.002099805 -0.000449911 0.002301144 ------------------------------------------------------------------- Cartesian Forces: Max 0.036036330 RMS 0.011541690 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 = 0.000009127 at pt 19 Maximum DWI gradient std dev = 0.001893734 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 3.36406 # 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 8 0 2.060864 0.000064 0.175195 2 6 0 0.021381 0.772052 -0.862699 3 1 0 -0.104935 1.233613 -1.867972 4 6 0 0.021433 -0.772102 -0.862610 5 1 0 -0.104845 -1.233758 -1.867852 6 6 0 1.357263 -1.140014 -0.239419 7 6 0 1.357182 1.140078 -0.239508 8 8 0 1.871671 -2.212109 0.038950 9 8 0 1.871569 2.212192 0.038823 10 6 0 -1.193679 1.292956 0.108691 11 6 0 -0.919940 0.672437 1.439036 12 6 0 -0.919789 -0.672208 1.439103 13 6 0 -1.193368 -1.292962 0.108814 14 1 0 -1.183755 2.407655 0.142500 15 1 0 -0.637239 1.302054 2.289637 16 1 0 -0.636965 -1.301674 2.289774 17 1 0 -1.183283 -2.407662 0.142851 18 6 0 -2.476447 0.761401 -0.528388 19 1 0 -2.516012 1.139547 -1.584559 20 1 0 -3.382342 1.155023 -0.003121 21 6 0 -2.476252 -0.761768 -0.528344 22 1 0 -2.515681 -1.139983 -1.584496 23 1 0 -3.382059 -1.155602 -0.003089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.415095 0.000000 3 H 3.222865 1.113358 0.000000 4 C 2.415069 1.544153 2.247134 0.000000 5 H 3.222834 2.247118 2.467371 1.113367 0.000000 6 C 1.402404 2.414344 3.228670 1.519266 2.190512 7 C 1.402419 1.519269 2.190532 2.414314 3.228642 8 O 2.224424 3.625156 4.406395 2.511934 2.915421 9 O 2.224397 2.511960 2.915485 3.625134 4.406382 10 C 3.502577 1.640522 2.257451 2.585418 3.387709 11 C 3.306746 2.488774 3.451877 2.875839 3.903008 12 C 3.306616 2.875758 3.902933 2.488727 3.451873 13 C 3.502335 2.585292 3.387617 1.640336 2.257343 14 H 4.040436 2.266711 2.565975 3.545924 4.297145 15 H 3.666851 3.263726 4.192105 3.830487 4.898827 16 H 3.666640 3.830385 4.898733 3.263657 4.192090 17 H 4.040134 3.545833 4.297107 2.266573 2.565932 18 C 4.654230 2.520123 2.764334 2.950040 3.376288 19 H 5.034178 2.663549 2.429499 3.257950 3.395079 20 H 5.567245 3.531412 3.771636 4.004774 4.463797 21 C 4.654114 2.950011 3.376284 2.519974 2.764169 22 H 5.033983 3.257845 3.394998 2.663345 2.429242 23 H 5.567114 4.004770 4.463819 3.531233 3.771417 6 7 8 9 10 6 C 0.000000 7 C 2.280092 0.000000 8 O 1.221266 3.402851 0.000000 9 O 3.402825 1.221266 4.424301 0.000000 10 C 3.542292 2.579052 4.656899 3.200879 0.000000 11 C 3.359739 2.867313 4.251345 3.481949 1.493250 12 C 2.867272 3.359571 3.481950 4.251145 2.388908 13 C 2.578833 3.542078 3.200652 4.656699 2.585918 14 H 4.380479 2.865143 5.539726 3.063325 1.115256 15 H 4.042012 3.224984 4.869246 3.491222 2.250829 16 H 3.224887 4.041787 3.491183 4.868961 3.434990 17 H 2.864863 4.380254 3.062969 5.539495 3.700791 18 C 4.289081 3.863103 5.298090 4.618633 1.527716 19 H 4.691275 4.100097 5.755096 4.799667 2.153879 20 H 5.271327 4.745439 6.240512 5.359379 2.195853 21 C 3.862950 4.289017 4.618413 5.298082 2.504536 22 H 4.099870 4.691135 4.799363 5.755016 3.245576 23 H 4.745237 5.271286 5.359072 6.240546 3.285870 11 12 13 14 15 11 C 0.000000 12 C 1.344645 0.000000 13 C 2.388943 1.493268 0.000000 14 H 2.182106 3.352076 3.700783 0.000000 15 H 1.095381 2.168169 3.435022 2.476132 0.000000 16 H 2.168166 1.095380 2.250832 4.320751 2.603728 17 H 3.352083 2.182086 1.115266 4.815318 4.320747 18 C 2.510256 2.889539 2.504541 2.198021 3.408263 19 H 3.450763 3.869485 3.245612 2.523041 4.308780 20 H 2.894155 3.388650 3.285843 2.534576 3.579658 21 C 2.889574 2.510267 1.527720 3.487954 3.947448 22 H 3.869497 3.450773 2.153884 4.164406 4.949848 23 H 3.388729 2.894194 2.195851 4.189337 4.339436 16 17 18 19 20 16 H 0.000000 17 H 2.476076 0.000000 18 C 3.947405 3.487950 0.000000 19 H 4.949831 4.164469 1.122523 0.000000 20 H 4.339334 4.189259 1.118700 1.803250 0.000000 21 C 3.408263 2.198008 1.523169 2.175355 2.184250 22 H 4.308792 2.523098 2.175354 2.279530 2.918715 23 H 3.579678 2.534476 2.184256 2.918698 2.310625 21 22 23 21 C 0.000000 22 H 1.122524 0.000000 23 H 1.118698 1.803248 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2972732 0.8952263 0.6686836 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1763359934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH endo IRC AM1 v4.chk" B after Tr= -0.000179 0.000000 0.000247 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.145383594425 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9969 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.29D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=5.67D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.77D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=2.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=5.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.48D-08 Max=7.54D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.55D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.65D-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 8 -0.003806245 0.000001297 -0.012171182 2 6 -0.023437868 0.005375428 0.027558793 3 1 0.000243354 -0.001722070 0.000805755 4 6 -0.023408487 -0.005361243 0.027536239 5 1 0.000243240 0.001722580 0.000804729 6 6 -0.008552216 -0.000111861 0.006798379 7 6 -0.008558299 0.000113167 0.006804132 8 8 0.000760899 0.002739146 -0.003766849 9 8 0.000755713 -0.002737009 -0.003769872 10 6 0.030023137 -0.009725043 -0.023981044 11 6 -0.000751761 -0.000544694 -0.002676454 12 6 -0.000752149 0.000539658 -0.002675778 13 6 0.029978730 0.009709389 -0.023955244 14 1 0.001321640 -0.000631119 -0.001061168 15 1 -0.003749474 0.000725345 0.000214261 16 1 -0.003748551 -0.000726442 0.000214250 17 1 0.001319704 0.000630105 -0.001060569 18 6 0.005608667 -0.000091337 -0.000249988 19 1 -0.001610828 0.000159260 0.000199680 20 1 0.002067998 0.000367104 0.002239285 21 6 0.005598007 0.000093497 -0.000246748 22 1 -0.001611551 -0.000159952 0.000199999 23 1 0.002066341 -0.000365208 0.002239394 ------------------------------------------------------------------- Cartesian Forces: Max 0.030023137 RMS 0.009633083 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 = 0.000010061 at pt 19 Maximum DWI gradient std dev = 0.002634674 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 3.62279 # 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 8 0 2.059443 0.000064 0.170452 2 6 0 0.010875 0.774301 -0.849790 3 1 0 -0.103727 1.223816 -1.863596 4 6 0 0.010942 -0.774344 -0.849712 5 1 0 -0.103637 -1.223956 -1.863484 6 6 0 1.352923 -1.140090 -0.235857 7 6 0 1.352838 1.140155 -0.235943 8 8 0 1.871952 -2.211081 0.037461 9 8 0 1.871849 2.211166 0.037333 10 6 0 -1.179724 1.288636 0.097651 11 6 0 -0.920548 0.672189 1.437580 12 6 0 -0.920398 -0.671963 1.437647 13 6 0 -1.179437 -1.288651 0.097788 14 1 0 -1.175797 2.404409 0.136172 15 1 0 -0.659793 1.306510 2.291132 16 1 0 -0.659515 -1.306136 2.291270 17 1 0 -1.175338 -2.404423 0.136527 18 6 0 -2.473465 0.761358 -0.528443 19 1 0 -2.525641 1.140731 -1.583258 20 1 0 -3.370021 1.157006 0.010602 21 6 0 -2.473276 -0.761725 -0.528397 22 1 0 -2.525315 -1.141171 -1.583193 23 1 0 -3.369750 -1.157573 0.010634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.415982 0.000000 3 H 3.211576 1.114899 0.000000 4 C 2.415947 1.548645 2.243602 0.000000 5 H 3.211547 2.243596 2.447772 1.114904 0.000000 6 C 1.401503 2.417209 3.218604 1.520362 2.185810 7 C 1.401519 1.520370 2.185826 2.417169 3.218577 8 O 2.223062 3.628131 4.394979 2.512897 2.913925 9 O 2.223035 2.512925 2.913982 3.628098 4.394965 10 C 3.486821 1.606148 2.237960 2.563410 3.364095 11 C 3.307221 2.471849 3.445178 2.862138 3.893550 12 C 3.307092 2.862048 3.893474 2.471819 3.445179 13 C 3.486604 2.563302 3.364026 1.606011 2.237882 14 H 4.030983 2.244451 2.557774 3.533382 4.279391 15 H 3.687591 3.255523 4.192590 3.826845 4.896264 16 H 3.687378 3.826735 4.896169 3.255470 4.192580 17 H 4.030696 3.533300 4.279364 2.244345 2.557750 18 C 4.649223 2.505070 2.759015 2.938345 3.367476 19 H 5.039803 2.665738 2.439501 3.261879 3.396524 20 H 5.553660 3.509586 3.766399 3.987626 4.455384 21 C 4.649113 2.938312 3.367476 2.504944 2.758859 22 H 5.039612 3.261774 3.396451 2.665549 2.439249 23 H 5.553540 3.987618 4.455408 3.509436 3.766194 6 7 8 9 10 6 C 0.000000 7 C 2.280246 0.000000 8 O 1.221113 3.402208 0.000000 9 O 3.402181 1.221112 4.422248 0.000000 10 C 3.524803 2.558750 4.643746 3.188541 0.000000 11 C 3.354611 2.861460 4.251075 3.482330 1.497527 12 C 2.861424 3.354442 3.482331 4.250877 2.388888 13 C 2.558561 3.524613 3.188337 4.643568 2.577287 14 H 4.369932 2.851456 5.531842 3.055366 1.116444 15 H 4.052475 3.234883 4.884897 3.508165 2.254330 16 H 3.234787 4.052248 3.508120 4.884614 3.437357 17 H 2.851194 4.369719 3.055024 5.531623 3.693266 18 C 4.282798 3.856117 5.295120 4.615604 1.530942 19 H 4.696902 4.105833 5.761962 4.807293 2.158431 20 H 5.257717 4.729320 6.230812 5.346884 2.195975 21 C 3.855974 4.282736 4.615392 5.295115 2.503836 22 H 4.105611 4.696765 4.806993 5.761885 3.246509 23 H 4.729133 5.257680 5.346592 6.230849 3.284468 11 12 13 14 15 11 C 0.000000 12 C 1.344152 0.000000 13 C 2.388924 1.497541 0.000000 14 H 2.181605 3.350094 3.693261 0.000000 15 H 1.094947 2.170416 3.437390 2.472953 0.000000 16 H 2.170414 1.094946 2.254327 4.321937 2.612646 17 H 3.350104 2.181588 1.116452 4.808832 4.321936 18 C 2.506940 2.886509 2.503840 2.196650 3.396557 19 H 3.452726 3.871503 3.246549 2.524955 4.303460 20 H 2.875975 3.373757 3.284433 2.527132 3.545208 21 C 2.886544 2.506954 1.530941 3.485614 3.939043 22 H 3.871514 3.452737 2.158434 4.165159 4.947900 23 H 3.373840 2.876023 2.195963 4.185320 4.314655 16 17 18 19 20 16 H 0.000000 17 H 2.472898 0.000000 18 C 3.939001 3.485612 0.000000 19 H 4.947884 4.165225 1.122177 0.000000 20 H 4.314552 4.185244 1.118445 1.803783 0.000000 21 C 3.396562 2.196640 1.523083 2.175963 2.185452 22 H 4.303474 2.525011 2.175961 2.281903 2.921529 23 H 3.545243 2.527040 2.185458 2.921509 2.314580 21 22 23 21 C 0.000000 22 H 1.122178 0.000000 23 H 1.118444 1.803781 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3011625 0.8988985 0.6703642 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.7005480544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH endo IRC AM1 v4.chk" B after Tr= -0.000213 0.000000 0.000288 Rot= 1.000000 0.000000 -0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.150943906433 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.34D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=5.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.89D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=5.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.30D-08 Max=7.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.52D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=1.59D-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 8 -0.003345555 0.000001940 -0.011663917 2 6 -0.015711837 0.002983732 0.020648846 3 1 0.000166994 -0.001435697 0.000679361 4 6 -0.015687369 -0.002970664 0.020627782 5 1 0.000167010 0.001436567 0.000678124 6 6 -0.007757467 -0.000173772 0.006598733 7 6 -0.007764104 0.000175928 0.006605627 8 8 0.000650697 0.002430583 -0.003709912 9 8 0.000645939 -0.002427877 -0.003712790 10 6 0.022097968 -0.006322077 -0.017278605 11 6 -0.001503153 -0.000279055 -0.002644368 12 6 -0.001504976 0.000273455 -0.002641728 13 6 0.022055806 0.006305601 -0.017253422 14 1 0.001193040 -0.000414040 -0.000940216 15 1 -0.003438069 0.000581545 0.000108710 16 1 -0.003437315 -0.000582406 0.000109089 17 1 0.001190965 0.000412907 -0.000939456 18 6 0.005524420 -0.000034169 0.000040383 19 1 -0.001435719 0.000197269 0.000267157 20 1 0.001909436 0.000234178 0.002054592 21 6 0.005512287 0.000036112 0.000044165 22 1 -0.001436245 -0.000197930 0.000267485 23 1 0.001907246 -0.000232132 0.002054359 ------------------------------------------------------------------- Cartesian Forces: Max 0.022097968 RMS 0.007165293 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 = 0.000010164 at pt 19 Maximum DWI gradient std dev = 0.004174073 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25860 NET REACTION COORDINATE UP TO THIS POINT = 3.88139 # 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 8 0 2.057850 0.000065 0.164228 2 6 0 0.002167 0.775699 -0.837294 3 1 0 -0.102319 1.213067 -1.859021 4 6 0 0.002249 -0.775733 -0.837230 5 1 0 -0.102230 -1.213199 -1.858919 6 6 0 1.347673 -1.140251 -0.231162 7 6 0 1.347584 1.140318 -0.231242 8 8 0 1.872303 -2.209893 0.035454 9 8 0 1.872197 2.209980 0.035325 10 6 0 -1.166448 1.285295 0.087439 11 6 0 -0.922086 0.672019 1.435679 12 6 0 -0.921938 -0.671798 1.435749 13 6 0 -1.166189 -1.285322 0.087593 14 1 0 -1.166189 2.401981 0.128746 15 1 0 -0.687970 1.311349 2.292720 16 1 0 -0.687686 -1.310981 2.292862 17 1 0 -1.165748 -2.402004 0.129108 18 6 0 -2.469485 0.761354 -0.528228 19 1 0 -2.537190 1.142716 -1.580931 20 1 0 -3.354983 1.158407 0.027681 21 6 0 -2.469306 -0.761719 -0.528179 22 1 0 -2.536868 -1.143161 -1.580864 23 1 0 -3.354733 -1.158956 0.027710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.414640 0.000000 3 H 3.198631 1.116304 0.000000 4 C 2.414597 1.551433 2.238374 0.000000 5 H 3.198606 2.238378 2.426267 1.116307 0.000000 6 C 1.400359 2.418398 3.207882 1.519986 2.181085 7 C 1.400375 1.519997 2.181095 2.418347 3.207855 8 O 2.221470 3.629443 4.382331 2.513064 2.912186 9 O 2.221442 2.513092 2.912232 3.629399 4.382314 10 C 3.471860 1.574954 2.219526 2.543365 3.341159 11 C 3.308795 2.455890 3.437993 2.848946 3.883373 12 C 3.308671 2.848849 3.883298 2.455882 3.438004 13 C 3.471674 2.543281 3.341119 1.574873 2.219486 14 H 4.020558 2.223304 2.548834 3.520827 4.260557 15 H 3.713418 3.249645 4.193996 3.824774 4.894133 16 H 3.713206 3.824658 4.894038 3.249612 4.193997 17 H 4.020294 3.520761 4.260550 2.223237 2.548839 18 C 4.642825 2.490942 2.752913 2.927044 3.357603 19 H 5.046348 2.671336 2.451710 3.268377 3.399507 20 H 5.537072 3.487851 3.760646 3.969884 4.445693 21 C 4.642724 2.927010 3.357611 2.490841 2.752772 22 H 5.046161 3.268275 3.399443 2.671162 2.451465 23 H 5.536969 3.969874 4.445722 3.487737 3.760464 6 7 8 9 10 6 C 0.000000 7 C 2.280569 0.000000 8 O 1.220842 3.401525 0.000000 9 O 3.401497 1.220841 4.419873 0.000000 10 C 3.507932 2.538293 4.631744 3.176652 0.000000 11 C 3.348804 2.854703 4.251430 3.483436 1.501189 12 C 2.854676 3.348635 3.483438 4.251237 2.389129 13 C 2.538140 3.507769 3.176474 4.631593 2.570617 14 H 4.358491 2.835567 5.523633 3.045880 1.117449 15 H 4.064993 3.247017 4.904018 3.529564 2.256741 16 H 3.246927 4.064763 3.529516 4.903737 3.440022 17 H 2.835332 4.358296 3.045560 5.523432 3.687535 18 C 4.274933 3.847315 5.291235 4.611541 1.533449 19 H 4.703826 4.112559 5.770296 4.816018 2.163960 20 H 5.240783 4.709725 6.218523 5.331911 2.193025 21 C 3.847185 4.274876 4.611340 5.291236 2.503336 22 H 4.112343 4.703692 4.815723 5.770223 3.249413 23 H 4.709564 5.240754 5.331645 6.218567 3.281238 11 12 13 14 15 11 C 0.000000 12 C 1.343817 0.000000 13 C 2.389164 1.501197 0.000000 14 H 2.181840 3.349034 3.687532 0.000000 15 H 1.094565 2.173019 3.440055 2.470011 0.000000 16 H 2.173016 1.094565 2.256731 4.324171 2.622330 17 H 3.349048 2.181827 1.117454 4.803985 4.324174 18 C 2.501870 2.882018 2.503337 2.195871 3.381426 19 H 3.453991 3.873223 3.249459 2.527526 4.295722 20 H 2.852721 3.354402 3.281192 2.519426 3.502392 21 C 2.882053 2.501888 1.533443 3.484058 3.927880 22 H 3.873232 3.454002 2.163959 4.167680 4.944461 23 H 3.354493 2.852786 2.193007 4.180933 4.283025 16 17 18 19 20 16 H 0.000000 17 H 2.469962 0.000000 18 C 3.927840 3.484057 0.000000 19 H 4.944449 4.167749 1.121698 0.000000 20 H 4.282919 4.180857 1.118388 1.804623 0.000000 21 C 3.381439 2.195865 1.523073 2.177101 2.186388 22 H 4.295741 2.527579 2.177099 2.285877 2.924713 23 H 3.502452 2.519346 2.186394 2.924687 2.317363 21 22 23 21 C 0.000000 22 H 1.121699 0.000000 23 H 1.118388 1.804622 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3050936 0.9027955 0.6721159 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2540181253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH endo IRC AM1 v4.chk" B after Tr= -0.000273 0.000000 0.000358 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.154875851358 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.36D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=6.23D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=1.92D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.28D-07 Max=5.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.01D-08 Max=8.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.49D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=1.51D-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 8 -0.002308423 0.000002452 -0.010330932 2 6 -0.007286234 0.000698415 0.012344047 3 1 0.000171614 -0.001022813 0.000451173 4 6 -0.007274485 -0.000690594 0.012331056 5 1 0.000171506 0.001023825 0.000450151 6 6 -0.006088463 -0.000257658 0.005812399 7 6 -0.006094374 0.000260430 0.005819816 8 8 0.000576560 0.001804337 -0.003372791 9 8 0.000572284 -0.001800679 -0.003375234 10 6 0.012954592 -0.002467606 -0.009735795 11 6 -0.002483696 -0.000018710 -0.002154713 12 6 -0.002487008 0.000012622 -0.002150724 13 6 0.012923964 0.002454376 -0.009718090 14 1 0.000945816 -0.000152942 -0.000715938 15 1 -0.002905434 0.000340290 0.000014632 16 1 -0.002905033 -0.000340920 0.000015339 17 1 0.000943845 0.000151985 -0.000715193 18 6 0.004871719 0.000073422 0.000506708 19 1 -0.001136802 0.000212752 0.000334607 20 1 0.001559349 0.000043926 0.001672060 21 6 0.004859094 -0.000071676 0.000510831 22 1 -0.001137255 -0.000213321 0.000334916 23 1 0.001556863 -0.000041913 0.001671679 ------------------------------------------------------------------- Cartesian Forces: Max 0.012954592 RMS 0.004401826 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 = 0.000008439 at pt 33 Maximum DWI gradient std dev = 0.007678051 at pt 49 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25805 NET REACTION COORDINATE UP TO THIS POINT = 4.13944 # 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 8 0 2.056615 0.000068 0.155397 2 6 0 -0.002772 0.775764 -0.826594 3 1 0 -0.099223 1.201985 -1.855035 4 6 0 -0.002683 -0.775793 -0.826540 5 1 0 -0.099139 -1.202104 -1.854943 6 6 0 1.341561 -1.140610 -0.224732 7 6 0 1.341466 1.140681 -0.224803 8 8 0 1.872902 -2.208711 0.032539 9 8 0 1.872792 2.208802 0.032408 10 6 0 -1.155055 1.284238 0.079234 11 6 0 -0.926254 0.671982 1.433354 12 6 0 -0.926111 -0.671769 1.433429 13 6 0 -1.154826 -1.284278 0.079404 14 1 0 -1.154546 2.401593 0.120369 15 1 0 -0.725845 1.315838 2.295259 16 1 0 -0.725560 -1.315477 2.295412 17 1 0 -1.154132 -2.401628 0.120740 18 6 0 -2.463999 0.761491 -0.527116 19 1 0 -2.551249 1.146104 -1.576487 20 1 0 -3.336901 1.157819 0.049463 21 6 0 -2.463835 -0.761854 -0.527062 22 1 0 -2.550935 -1.146556 -1.576414 23 1 0 -3.336685 -1.158339 0.049487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.409789 0.000000 3 H 3.183406 1.117434 0.000000 4 C 2.409744 1.551557 2.231306 0.000000 5 H 3.183388 2.231312 2.404089 1.117434 0.000000 6 C 1.398909 2.417015 3.197108 1.517319 2.176462 7 C 1.398924 1.517330 2.176465 2.416960 3.197083 8 O 2.219808 3.628134 4.368645 2.511791 2.909432 9 O 2.219780 2.511816 2.909462 3.628086 4.368626 10 C 3.459728 1.551395 2.205208 2.528263 3.322334 11 C 3.313932 2.443553 3.431965 2.838336 3.874173 12 C 3.313817 2.838241 3.874106 2.443563 3.431986 13 C 3.459577 2.528208 3.322327 1.551363 2.205205 14 H 4.010000 2.206046 2.540667 3.509872 4.242920 15 H 3.748645 3.249689 4.198876 3.826684 4.894586 16 H 3.748442 3.826569 4.894500 3.249676 4.198893 17 H 4.009767 3.509828 4.242940 2.206017 2.540707 18 C 4.634818 2.479421 2.747648 2.917356 3.348342 19 H 5.054228 2.682205 2.468429 3.278916 3.406532 20 H 5.517392 3.468408 3.756544 3.952625 4.436114 21 C 4.634732 2.917331 3.348368 2.479344 2.747522 22 H 5.054050 3.278823 3.406489 2.682044 2.468191 23 H 5.517318 3.952625 4.436157 3.468332 3.756391 6 7 8 9 10 6 C 0.000000 7 C 2.281291 0.000000 8 O 1.220390 3.401041 0.000000 9 O 3.401013 1.220389 4.417514 0.000000 10 C 3.493620 2.519060 4.622921 3.166207 0.000000 11 C 3.343310 2.848107 4.253933 3.486993 1.503612 12 C 2.848095 3.343144 3.486999 4.253752 2.390026 13 C 2.518946 3.493486 3.166056 4.622801 2.568516 14 H 4.347050 2.817644 5.516163 3.034745 1.118111 15 H 4.081502 3.264225 4.929080 3.559606 2.257430 16 H 3.264153 4.081273 3.559559 4.928810 3.443027 17 H 2.817445 4.346879 3.034457 5.515989 3.686100 18 C 4.265174 3.836240 5.286211 4.606032 1.534360 19 H 4.712777 4.120716 5.780732 4.825972 2.170219 20 H 5.219767 4.686430 6.202891 5.314674 2.185708 21 C 3.836131 4.265127 4.605848 5.286221 2.503396 22 H 4.120510 4.712652 4.825685 5.780666 3.255520 23 H 4.686309 5.219753 5.314449 6.202949 3.275145 11 12 13 14 15 11 C 0.000000 12 C 1.343751 0.000000 13 C 2.390058 1.503616 0.000000 14 H 2.183483 3.349904 3.686098 0.000000 15 H 1.094347 2.175647 3.443057 2.468359 0.000000 16 H 2.175642 1.094347 2.257418 4.327985 2.631315 17 H 3.349919 2.183473 1.118114 4.803220 4.327992 18 C 2.493213 2.874555 2.503391 2.196324 3.360697 19 H 3.453193 3.873671 3.255568 2.531077 4.283845 20 H 2.821774 3.327861 3.275085 2.512901 3.447635 21 C 2.874590 2.493237 1.534350 3.484365 3.911893 22 H 3.873677 3.453205 2.170211 4.173528 4.938035 23 H 3.327963 2.821863 2.185695 4.176106 4.240463 16 17 18 19 20 16 H 0.000000 17 H 2.468318 0.000000 18 C 3.911858 3.484363 0.000000 19 H 4.938028 4.173597 1.121035 0.000000 20 H 4.240352 4.176029 1.118694 1.805852 0.000000 21 C 3.360723 2.196322 1.523344 2.179274 2.186268 22 H 4.283872 2.531125 2.179272 2.292660 2.927689 23 H 3.447731 2.512844 2.186274 2.927653 2.316158 21 22 23 21 C 0.000000 22 H 1.121036 0.000000 23 H 1.118693 1.805850 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3085683 0.9066086 0.6737102 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.7792356562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH endo IRC AM1 v4.chk" B after Tr= -0.000382 0.000000 0.000482 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.157170214785 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.37D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.29D-05 Max=6.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.24D-07 Max=4.73D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.41D-08 Max=9.16D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.44D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=1.61D-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 8 -0.000366979 0.000002345 -0.007655162 2 6 -0.000890753 -0.000469339 0.004566994 3 1 0.000226359 -0.000488132 0.000189187 4 6 -0.000892530 0.000469867 0.004564779 5 1 0.000225848 0.000488683 0.000188858 6 6 -0.003204203 -0.000317573 0.003990564 7 6 -0.003207170 0.000320261 0.003996612 8 8 0.000593079 0.000750855 -0.002553258 9 8 0.000589147 -0.000746068 -0.002554685 10 6 0.004980796 0.000534588 -0.003295652 11 6 -0.003583886 0.000196690 -0.001062358 12 6 -0.003588265 -0.000202765 -0.001058672 13 6 0.004966363 -0.000541399 -0.003288806 14 1 0.000564941 0.000055000 -0.000379250 15 1 -0.002065797 -0.000009021 -0.000086575 16 1 -0.002065978 0.000008493 -0.000085871 17 1 0.000563512 -0.000055507 -0.000378855 18 6 0.003297796 0.000198487 0.001062271 19 1 -0.000681634 0.000163597 0.000369689 20 1 0.000968235 -0.000148943 0.001017055 21 6 0.003287201 -0.000196675 0.001066131 22 1 -0.000682274 -0.000163977 0.000369983 23 1 0.000966192 0.000150534 0.001017021 ------------------------------------------------------------------- Cartesian Forces: Max 0.007655162 RMS 0.002116728 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 = 0.000004341 at pt 33 Maximum DWI gradient std dev = 0.015565327 at pt 37 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25592 NET REACTION COORDINATE UP TO THIS POINT = 4.39536 # 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 8 0 2.058585 0.000072 0.143866 2 6 0 -0.002318 0.774999 -0.820326 3 1 0 -0.092663 1.194733 -1.852668 4 6 0 -0.002238 -0.775030 -0.820272 5 1 0 -0.092598 -1.194851 -1.852576 6 6 0 1.337509 -1.141219 -0.218083 7 6 0 1.337410 1.141295 -0.218143 8 8 0 1.874324 -2.208532 0.028718 9 8 0 1.874206 2.208633 0.028586 10 6 0 -1.147516 1.286547 0.074926 11 6 0 -0.937029 0.672089 1.431773 12 6 0 -0.936899 -0.671891 1.431855 13 6 0 -1.147314 -1.286599 0.075107 14 1 0 -1.143153 2.404170 0.113839 15 1 0 -0.773225 1.317285 2.300289 16 1 0 -0.772955 -1.316940 2.300456 17 1 0 -1.142772 -2.404215 0.114214 18 6 0 -2.458081 0.761897 -0.523941 19 1 0 -2.564775 1.150239 -1.569318 20 1 0 -3.320649 1.153877 0.071851 21 6 0 -2.457940 -0.762254 -0.523877 22 1 0 -2.564487 -1.150701 -1.569232 23 1 0 -3.320473 -1.154355 0.071883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.403643 0.000000 3 H 3.168790 1.118064 0.000000 4 C 2.403609 1.550029 2.225755 0.000000 5 H 3.168786 2.225757 2.389584 1.118063 0.000000 6 C 1.397677 2.414482 3.189660 1.513819 2.172475 7 C 1.397689 1.513826 2.172472 2.414440 3.189650 8 O 2.219266 3.625482 4.357851 2.509422 2.904410 9 O 2.219241 2.509443 2.904424 3.625445 4.357842 10 C 3.455265 1.540986 2.199264 2.522527 3.314431 11 C 3.329267 2.440538 3.431277 2.835436 3.871108 12 C 3.329170 2.835358 3.871061 2.440555 3.431300 13 C 3.455146 2.522499 3.314455 1.540975 2.199274 14 H 4.003962 2.197354 2.536417 3.504506 4.233604 15 H 3.795307 3.259848 4.210134 3.835375 4.901058 16 H 3.795130 3.835279 4.900993 3.259849 4.210162 17 H 4.003768 3.504483 4.233649 2.197345 2.536472 18 C 4.628889 2.473619 2.747375 2.912237 3.345093 19 H 5.062938 2.695919 2.488696 3.291554 3.419261 20 H 5.502055 3.457000 3.758368 3.940611 4.431733 21 C 4.628825 2.912234 3.345149 2.473557 2.747258 22 H 5.062783 3.291487 3.419256 2.695772 2.488467 23 H 5.502013 3.940634 4.431802 3.456951 3.758239 6 7 8 9 10 6 C 0.000000 7 C 2.282513 0.000000 8 O 1.219934 3.401552 0.000000 9 O 3.401529 1.219933 4.417166 0.000000 10 C 3.486438 2.506362 4.620523 3.159619 0.000000 11 C 3.344194 2.848763 4.262658 3.497563 1.504293 12 C 2.848771 3.344043 3.497575 4.262499 2.391882 13 C 2.506280 3.486333 3.159495 4.620432 2.573146 14 H 4.339773 2.803258 5.512661 3.024889 1.118308 15 H 4.103856 3.290631 4.959933 3.600559 2.256829 16 H 3.290588 4.103645 3.600529 4.959689 3.445493 17 H 2.803100 4.339632 3.024643 5.512518 3.690975 18 C 4.256983 3.826645 5.281914 4.600766 1.533454 19 H 4.722757 4.129504 5.791430 4.835085 2.175027 20 H 5.200957 4.667094 6.188327 5.301028 2.177180 21 C 3.826559 4.256954 4.600608 5.281939 2.504668 22 H 4.129318 4.722657 4.834821 5.791385 3.263624 23 H 4.667017 5.200962 5.300855 6.188397 3.267989 11 12 13 14 15 11 C 0.000000 12 C 1.343981 0.000000 13 C 2.391908 1.504296 0.000000 14 H 2.186216 3.352889 3.690974 0.000000 15 H 1.094271 2.176646 3.445517 2.469560 0.000000 16 H 2.176641 1.094272 2.256822 4.331858 2.634225 17 H 3.352900 2.186208 1.118310 4.808385 4.331865 18 C 2.479210 2.862671 2.504656 2.198377 3.335187 19 H 3.447424 3.870036 3.263665 2.535028 4.267483 20 H 2.786243 3.296256 3.267922 2.511271 3.388511 21 C 2.862704 2.479238 1.533447 3.487347 3.890843 22 H 3.870041 3.447438 2.175017 4.182108 4.926740 23 H 3.296362 2.786346 2.177181 4.172000 4.190856 16 17 18 19 20 16 H 0.000000 17 H 2.469531 0.000000 18 C 3.890813 3.487341 0.000000 19 H 4.926737 4.182167 1.120271 0.000000 20 H 4.190747 4.171926 1.119213 1.806874 0.000000 21 C 3.335222 2.198378 1.524151 2.182199 2.184197 22 H 4.267518 2.535067 2.182198 2.300940 2.928483 23 H 3.388631 2.511240 2.184204 2.928442 2.308233 21 22 23 21 C 0.000000 22 H 1.120273 0.000000 23 H 1.119212 1.806872 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3101079 0.9085360 0.6741132 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0374963174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH endo IRC AM1 v4.chk" B after Tr= -0.000534 0.000000 0.000612 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158298105036 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.37D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=6.24D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.48D-08 Max=7.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.32D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=1.63D-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 8 0.001679549 0.000001402 -0.004282646 2 6 0.000645427 -0.000188571 0.001076201 3 1 0.000164479 -0.000095598 0.000061955 4 6 0.000641936 0.000186359 0.001077814 5 1 0.000163953 0.000095415 0.000062077 6 6 -0.000179134 -0.000198173 0.001351358 7 6 -0.000178961 0.000199829 0.001353510 8 8 0.000697528 -0.000161647 -0.001398930 9 8 0.000693581 0.000166218 -0.001399019 10 6 0.001367875 0.000848254 -0.000489493 11 6 -0.003888107 0.000234311 0.000162461 12 6 -0.003892392 -0.000239297 0.000164372 13 6 0.001361671 -0.000850854 -0.000487935 14 1 0.000212346 0.000061719 -0.000091370 15 1 -0.001145216 -0.000220921 -0.000173087 16 1 -0.001145914 0.000220508 -0.000172895 17 1 0.000211576 -0.000061929 -0.000091398 18 6 0.001177778 0.000180226 0.001022789 19 1 -0.000240993 0.000043182 0.000263171 20 1 0.000362062 -0.000130731 0.000350492 21 6 0.001171538 -0.000178155 0.001025960 22 1 -0.000241868 -0.000043321 0.000263628 23 1 0.000361286 0.000131775 0.000350985 ------------------------------------------------------------------- Cartesian Forces: Max 0.004282646 RMS 0.001062522 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 = 0.000000385 at pt 21 Maximum DWI gradient std dev = 0.029839433 at pt 37 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25232 NET REACTION COORDINATE UP TO THIS POINT = 4.64768 # 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 8 0 2.066415 0.000075 0.132036 2 6 0 0.000286 0.774608 -0.815983 3 1 0 -0.087318 1.192444 -1.849744 4 6 0 0.000356 -0.774649 -0.815922 5 1 0 -0.087270 -1.192576 -1.849644 6 6 0 1.339566 -1.141595 -0.215947 7 6 0 1.339470 1.141676 -0.216006 8 8 0 1.877280 -2.209594 0.025057 9 8 0 1.877147 2.209709 0.024925 10 6 0 -1.144073 1.288745 0.074361 11 6 0 -0.954311 0.672160 1.433175 12 6 0 -0.954199 -0.671982 1.433263 13 6 0 -1.143894 -1.288805 0.074545 14 1 0 -1.136393 2.406378 0.111921 15 1 0 -0.818569 1.316424 2.306879 16 1 0 -0.818337 -1.316102 2.307055 17 1 0 -1.136047 -2.406432 0.112290 18 6 0 -2.455251 0.762319 -0.520668 19 1 0 -2.571994 1.152177 -1.563782 20 1 0 -3.313060 1.151120 0.084380 21 6 0 -2.455131 -0.762666 -0.520590 22 1 0 -2.571754 -1.152647 -1.563673 23 1 0 -3.312910 -1.151549 0.084447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.401568 0.000000 3 H 3.160342 1.118447 0.000000 4 C 2.401546 1.549256 2.223944 0.000000 5 H 3.160353 2.223945 2.385020 1.118446 0.000000 6 C 1.397430 2.413616 3.186381 1.512648 2.169660 7 C 1.397438 1.512654 2.169655 2.413592 3.186391 8 O 2.220328 3.624350 4.352974 2.507819 2.899704 9 O 2.220310 2.507838 2.899713 3.624329 4.352986 10 C 3.459946 1.538378 2.197313 2.521887 3.312941 11 C 3.356999 2.445498 3.435103 2.839556 3.873744 12 C 3.356927 2.839501 3.873719 2.445515 3.435121 13 C 3.459855 2.521876 3.312980 1.538374 2.197320 14 H 4.006080 2.194475 2.534231 3.503145 4.230942 15 H 3.845237 3.273584 4.222276 3.846440 4.909843 16 H 3.845104 3.846372 4.909804 3.273594 4.222306 17 H 4.005924 3.503135 4.230995 2.194471 2.534278 18 C 4.631684 2.473262 2.749283 2.911949 3.345912 19 H 5.071289 2.705252 2.501402 3.299838 3.428329 20 H 5.501447 3.454082 3.761377 3.936731 4.431600 21 C 4.631639 2.911966 3.345990 2.473213 2.749177 22 H 5.071174 3.299810 3.428369 2.705136 2.501207 23 H 5.501422 3.936766 4.431686 3.454048 3.761269 6 7 8 9 10 6 C 0.000000 7 C 2.283270 0.000000 8 O 1.219771 3.402699 0.000000 9 O 3.402683 1.219771 4.419303 0.000000 10 C 3.487018 2.504781 4.622703 3.158859 0.000000 11 C 3.357258 2.863856 4.278458 3.516302 1.504182 12 C 2.863876 3.357135 3.516329 4.278326 2.393139 13 C 2.504722 3.486940 3.158764 4.622635 2.577550 14 H 4.338892 2.799448 5.513345 3.021204 1.118290 15 H 4.130866 3.324547 4.990703 3.643097 2.256292 16 H 3.324536 4.130694 3.643102 4.990500 3.446194 17 H 2.799324 4.338782 3.021008 5.513232 3.695380 18 C 4.256569 3.825785 5.282131 4.600248 1.533091 19 H 4.730576 4.137168 5.798443 4.841200 2.177411 20 H 5.195543 4.662226 6.183651 5.297395 2.173372 21 C 3.825719 4.256558 4.600121 5.282162 2.506218 22 H 4.137017 4.730517 4.840981 5.798431 3.268306 23 H 4.662175 5.195555 5.297269 6.183712 3.264811 11 12 13 14 15 11 C 0.000000 12 C 1.344141 0.000000 13 C 2.393157 1.504184 0.000000 14 H 2.187780 3.354912 3.695380 0.000000 15 H 1.094011 2.176087 3.446211 2.471205 0.000000 16 H 2.176084 1.094012 2.256288 4.333201 2.632526 17 H 3.354920 2.187774 1.118291 4.812810 4.333205 18 C 2.465451 2.851003 2.506202 2.200564 3.313725 19 H 3.439340 3.863559 3.268330 2.538099 4.252468 20 H 2.759048 3.272218 3.264753 2.512829 3.345043 21 C 2.851032 2.465474 1.533086 3.490269 3.872406 22 H 3.863565 3.439353 2.177402 4.187426 4.914381 23 H 3.272303 2.759131 2.173377 4.170950 4.153532 16 17 18 19 20 16 H 0.000000 17 H 2.471184 0.000000 18 C 3.872381 3.490261 0.000000 19 H 4.914376 4.187464 1.119690 0.000000 20 H 4.153446 4.170892 1.119413 1.807102 0.000000 21 C 3.313754 2.200565 1.524986 2.183697 2.182798 22 H 4.252496 2.538126 2.183696 2.304824 2.927961 23 H 3.345140 2.512815 2.182804 2.927929 2.302668 21 22 23 21 C 0.000000 22 H 1.119691 0.000000 23 H 1.119412 1.807101 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3098496 0.9067090 0.6726134 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.9002932090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH endo IRC AM1 v4.chk" B after Tr= -0.000659 0.000000 0.000534 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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158893965756 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.29D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.94D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.67D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=7.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.21D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=1.74D-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 8 0.002093353 0.000000764 -0.002655958 2 6 0.000416044 -0.000058339 0.000849834 3 1 0.000044372 -0.000022500 0.000058634 4 6 0.000414653 0.000056650 0.000851146 5 1 0.000044242 0.000022239 0.000058763 6 6 0.000744776 -0.000018394 0.000009544 7 6 0.000745088 0.000019013 0.000009039 8 8 0.000831759 -0.000219306 -0.000775108 9 8 0.000828033 0.000222051 -0.000774807 10 6 0.000270945 0.000179349 0.000235453 11 6 -0.002982902 0.000130934 0.000629125 12 6 -0.002985900 -0.000134388 0.000629950 13 6 0.000267498 -0.000180627 0.000235487 14 1 0.000055624 0.000007372 0.000004607 15 1 -0.000610563 -0.000134993 -0.000106400 16 1 -0.000611208 0.000134838 -0.000106596 17 1 0.000055158 -0.000007487 0.000004453 18 6 0.000174882 0.000068519 0.000278732 19 1 -0.000052697 0.000005581 0.000068563 20 1 0.000069536 -0.000025584 0.000072371 21 6 0.000171352 -0.000066441 0.000281193 22 1 -0.000053458 -0.000005600 0.000069090 23 1 0.000069412 0.000026347 0.000072885 ------------------------------------------------------------------- Cartesian Forces: Max 0.002985900 RMS 0.000732962 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 = 0.000000118 at pt 35 Maximum DWI gradient std dev = 0.031852267 at pt 35 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25333 NET REACTION COORDINATE UP TO THIS POINT = 4.90101 # 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 8 0 2.076897 0.000079 0.119448 2 6 0 0.002230 0.774345 -0.809621 3 1 0 -0.085840 1.190853 -1.844344 4 6 0 0.002294 -0.774397 -0.809553 5 1 0 -0.085795 -1.191004 -1.844234 6 6 0 1.344348 -1.141701 -0.216719 7 6 0 1.344252 1.141784 -0.216783 8 8 0 1.881988 -2.210341 0.021488 9 8 0 1.881837 2.210466 0.021357 10 6 0 -1.143950 1.289258 0.076520 11 6 0 -0.972199 0.672158 1.437264 12 6 0 -0.972104 -0.671999 1.437354 13 6 0 -1.143790 -1.289324 0.076703 14 1 0 -1.134580 2.406869 0.113507 15 1 0 -0.855592 1.316071 2.313721 16 1 0 -0.855397 -1.315773 2.313901 17 1 0 -1.134265 -2.406929 0.113864 18 6 0 -2.454638 0.762560 -0.520692 19 1 0 -2.572528 1.152851 -1.563218 20 1 0 -3.311960 1.150498 0.085724 21 6 0 -2.454538 -0.762892 -0.520599 22 1 0 -2.572343 -1.153325 -1.563082 23 1 0 -3.311824 -1.150876 0.085836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.401437 0.000000 3 H 3.154656 1.118878 0.000000 4 C 2.401423 1.548742 2.222784 0.000000 5 H 3.154673 2.222784 2.381857 1.118877 0.000000 6 C 1.397604 2.413306 3.183616 1.512440 2.167151 7 C 1.397610 1.512445 2.167147 2.413292 3.183635 8 O 2.221157 3.623890 4.349919 2.507152 2.896918 9 O 2.221145 2.507168 2.896931 3.623879 4.349943 10 C 3.469537 1.537566 2.195222 2.521442 3.310692 11 C 3.389000 2.451213 3.438550 2.844352 3.876249 12 C 3.388948 2.844316 3.876238 2.451229 3.438564 13 C 3.469468 2.521441 3.310734 1.537565 2.195226 14 H 4.013261 2.193088 2.532139 3.502138 4.228166 15 H 3.891807 3.283990 4.230568 3.854979 4.915953 16 H 3.891714 3.854933 4.915933 3.284004 4.230595 17 H 4.013138 3.502136 4.228216 2.193086 2.532175 18 C 4.639609 2.473827 2.747124 2.912420 3.343589 19 H 5.077145 2.709346 2.502817 3.303332 3.428771 20 H 5.510388 3.453547 3.759606 3.935862 4.428939 21 C 4.639578 2.912446 3.343673 2.473792 2.747040 22 H 5.077074 3.303339 3.428845 2.709271 2.502676 23 H 5.510366 3.935896 4.429025 3.453524 3.759526 6 7 8 9 10 6 C 0.000000 7 C 2.283486 0.000000 8 O 1.219750 3.403333 0.000000 9 O 3.403322 1.219750 4.420807 0.000000 10 C 3.491014 2.509766 4.626718 3.163394 0.000000 11 C 3.375224 2.884851 4.296464 3.537896 1.503972 12 C 2.884879 3.375127 3.537939 4.296351 2.393309 13 C 2.509725 3.490956 3.163329 4.626663 2.578582 14 H 4.341254 2.802524 5.516047 3.024209 1.118263 15 H 4.157344 3.357550 5.018392 3.680814 2.255867 16 H 3.357561 4.157211 3.680854 5.018224 3.446059 17 H 2.802429 4.341168 3.024064 5.515956 3.696388 18 C 4.260388 3.829848 5.285681 4.603832 1.533615 19 H 4.734971 4.141760 5.802160 4.844667 2.179032 20 H 5.198735 4.666036 6.186796 5.301245 2.172465 21 C 3.829801 4.260387 4.603740 5.285709 2.507092 22 H 4.141654 4.734952 4.844503 5.802177 3.270292 23 H 4.666000 5.198741 5.301158 6.186832 3.264049 11 12 13 14 15 11 C 0.000000 12 C 1.344157 0.000000 13 C 2.393320 1.503974 0.000000 14 H 2.188132 3.355353 3.696388 0.000000 15 H 1.093800 2.175780 3.446069 2.471561 0.000000 16 H 2.175777 1.093801 2.255865 4.333329 2.631844 17 H 3.355358 2.188128 1.118263 4.813798 4.333331 18 C 2.457516 2.844259 2.507076 2.201934 3.301094 19 H 3.434386 3.859386 3.270298 2.540012 4.243249 20 H 2.744074 3.259344 3.264012 2.514005 3.320411 21 C 2.844279 2.457530 1.533610 3.491671 3.861617 22 H 3.859394 3.434393 2.179026 4.189642 4.906603 23 H 3.259395 2.744123 2.172469 4.171176 4.133083 16 17 18 19 20 16 H 0.000000 17 H 2.471548 0.000000 18 C 3.861600 3.491662 0.000000 19 H 4.906597 4.189659 1.119413 0.000000 20 H 4.133033 4.171142 1.119480 1.807145 0.000000 21 C 3.301109 2.201936 1.525452 2.184273 2.182627 22 H 4.243264 2.540028 2.184273 2.306176 2.928002 23 H 3.320466 2.514004 2.182632 2.927985 2.301374 21 22 23 21 C 0.000000 22 H 1.119414 0.000000 23 H 1.119480 1.807144 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3093991 0.9027566 0.6703070 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.6037642586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH endo IRC AM1 v4.chk" B after Tr= -0.000666 0.000000 0.000351 Rot= 1.000000 0.000000 0.000120 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159301663998 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.28D-05 Max=5.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.66D-06 Max=3.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.59D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.15D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.80D-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 8 0.001661203 0.000000438 -0.002176924 2 6 0.000173994 -0.000028040 0.000913893 3 1 0.000003269 -0.000016512 0.000066363 4 6 0.000173521 0.000026833 0.000914711 5 1 0.000003280 0.000016328 0.000066447 6 6 0.000617098 0.000011744 -0.000113351 7 6 0.000617021 -0.000011599 -0.000114198 8 8 0.000878883 -0.000055640 -0.000605443 9 8 0.000875898 0.000057099 -0.000605423 10 6 -0.000123555 0.000004487 0.000441732 11 6 -0.002082290 0.000061031 0.000634901 12 6 -0.002083892 -0.000063244 0.000635174 13 6 -0.000125540 -0.000005132 0.000441372 14 1 -0.000000163 -0.000002768 0.000032469 15 1 -0.000351440 -0.000059180 -0.000028184 16 1 -0.000351805 0.000059091 -0.000028380 17 1 -0.000000475 0.000002703 0.000032322 18 6 0.000044688 0.000021070 -0.000206633 19 1 0.000023663 0.000004737 -0.000016512 20 1 -0.000009490 -0.000002080 -0.000031762 21 6 0.000042586 -0.000019197 -0.000205001 22 1 0.000023127 -0.000004744 -0.000016232 23 1 -0.000009579 0.000002577 -0.000031343 ------------------------------------------------------------------- Cartesian Forces: Max 0.002176924 RMS 0.000571973 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 = 0.000000047 at pt 71 Maximum DWI gradient std dev = 0.020916331 at pt 35 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25682 NET REACTION COORDINATE UP TO THIS POINT = 5.15784 # 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 8 0 2.087303 0.000081 0.105766 2 6 0 0.003073 0.774234 -0.801409 3 1 0 -0.086352 1.189151 -1.837154 4 6 0 0.003134 -0.774295 -0.801335 5 1 0 -0.086303 -1.189318 -1.837036 6 6 0 1.348920 -1.141826 -0.217634 7 6 0 1.348824 1.141910 -0.217705 8 8 0 1.887951 -2.210441 0.017553 9 8 0 1.887782 2.210574 0.017421 10 6 0 -1.145744 1.289344 0.080387 11 6 0 -0.988707 0.672134 1.442585 12 6 0 -0.988622 -0.671990 1.442675 13 6 0 -1.145598 -1.289415 0.080566 14 1 0 -1.135760 2.406927 0.117350 15 1 0 -0.885510 1.315947 2.320681 16 1 0 -0.885340 -1.315669 2.320860 17 1 0 -1.135474 -2.406991 0.117693 18 6 0 -2.454171 0.762697 -0.523552 19 1 0 -2.567872 1.153168 -1.566374 20 1 0 -3.313895 1.150434 0.079612 21 6 0 -2.454085 -0.763014 -0.523448 22 1 0 -2.567733 -1.153641 -1.566217 23 1 0 -3.313768 -1.150770 0.079762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.401311 0.000000 3 H 3.148587 1.119340 0.000000 4 C 2.401302 1.548529 2.221722 0.000000 5 H 3.148605 2.221722 2.378469 1.119339 0.000000 6 C 1.397765 2.413169 3.180614 1.512259 2.164390 7 C 1.397769 1.512263 2.164388 2.413161 3.180636 8 O 2.221245 3.623776 4.346842 2.507115 2.894801 9 O 2.221237 2.507127 2.894816 3.623770 4.346872 10 C 3.480724 1.537102 2.193015 2.521103 3.307974 11 C 3.420610 2.455516 3.440675 2.847996 3.877532 12 C 3.420573 2.847971 3.877528 2.455530 3.440685 13 C 3.480673 2.521105 3.308012 1.537102 2.193017 14 H 4.022583 2.192428 2.530676 3.501604 4.225395 15 H 3.933823 3.290969 4.235838 3.860800 4.919522 16 H 3.933757 3.860769 4.919511 3.290983 4.235862 17 H 4.022490 3.501604 4.225438 2.192427 2.530702 18 C 4.647860 2.472930 2.741164 2.911675 3.338024 19 H 5.079007 2.708970 2.496509 3.303100 3.423256 20 H 5.522403 3.452536 3.754002 3.934886 4.423271 21 C 4.647841 2.911704 3.338104 2.472908 2.741102 22 H 5.078972 3.303132 3.423351 2.708930 2.496419 23 H 5.522382 3.934913 4.423349 3.452521 3.753949 6 7 8 9 10 6 C 0.000000 7 C 2.283736 0.000000 8 O 1.219756 3.403566 0.000000 9 O 3.403559 1.219756 4.421015 0.000000 10 C 3.496106 2.516638 4.632035 3.170949 0.000000 11 C 3.392828 2.905392 4.314524 3.559787 1.503726 12 C 2.905422 3.392750 3.559842 4.314421 2.393188 13 C 2.516611 3.496061 3.170911 4.631987 2.578759 14 H 4.345054 2.808146 5.520224 3.031559 1.118238 15 H 4.180475 3.386139 5.043004 3.714366 2.255515 16 H 3.386162 4.180370 3.714429 5.042859 3.445812 17 H 2.808078 4.344988 3.031461 5.520149 3.696537 18 C 4.264305 3.834073 5.290214 4.608856 1.534301 19 H 4.735753 4.142407 5.803192 4.845551 2.180094 20 H 5.204293 4.672196 6.193427 5.308975 2.172596 21 C 3.834042 4.264309 4.608796 5.290234 2.507697 22 H 4.142341 4.735763 4.845438 5.803229 3.271319 23 H 4.672172 5.204290 5.308922 6.193436 3.264121 11 12 13 14 15 11 C 0.000000 12 C 1.344124 0.000000 13 C 2.393195 1.503727 0.000000 14 H 2.188008 3.355274 3.696537 0.000000 15 H 1.093708 2.175643 3.445819 2.471342 0.000000 16 H 2.175641 1.093708 2.255513 4.333115 2.631616 17 H 3.355278 2.188006 1.118239 4.813917 4.333117 18 C 2.453871 2.841164 2.507685 2.202828 3.294912 19 H 3.432053 3.857409 3.271312 2.541216 4.238636 20 H 2.737329 3.253624 3.264104 2.514850 3.308601 21 C 2.841174 2.453876 1.534298 3.492438 3.856368 22 H 3.857417 3.432056 2.180091 4.190773 4.902725 23 H 3.253641 2.737347 2.172599 4.171611 4.123451 16 17 18 19 20 16 H 0.000000 17 H 2.471334 0.000000 18 C 3.856360 3.492432 0.000000 19 H 4.902719 4.190773 1.119318 0.000000 20 H 4.123438 4.171600 1.119497 1.807160 0.000000 21 C 3.294916 2.202830 1.525711 2.184581 2.182713 22 H 4.238640 2.541222 2.184582 2.306809 2.928186 23 H 3.308621 2.514855 2.182717 2.928183 2.301204 21 22 23 21 C 0.000000 22 H 1.119318 0.000000 23 H 1.119496 1.807159 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3090199 0.8983594 0.6679426 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2908077725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH endo IRC AM1 v4.chk" B after Tr= -0.000581 0.000000 0.000221 Rot= 1.000000 0.000000 0.000150 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159615039291 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.28D-05 Max=5.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.65D-06 Max=3.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.33D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.85D-09 Max=1.85D-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 8 0.001168090 0.000000220 -0.001771789 2 6 0.000059541 -0.000011131 0.000833383 3 1 -0.000006623 -0.000013475 0.000062003 4 6 0.000059387 0.000010303 0.000833848 5 1 -0.000006595 0.000013351 0.000062046 6 6 0.000436931 0.000014351 -0.000062949 7 6 0.000436729 -0.000014415 -0.000063561 8 8 0.000779612 0.000023897 -0.000521717 9 8 0.000777569 -0.000023033 -0.000521953 10 6 -0.000223690 -0.000008985 0.000445057 11 6 -0.001487250 0.000030545 0.000533302 12 6 -0.001488019 -0.000031893 0.000533336 13 6 -0.000224830 0.000008658 0.000444699 14 1 -0.000016262 -0.000002344 0.000037281 15 1 -0.000222339 -0.000028683 0.000004136 16 1 -0.000222506 0.000028602 0.000004024 17 1 -0.000016467 0.000002307 0.000037172 18 6 0.000064422 0.000012975 -0.000347146 19 1 0.000051391 0.000000419 -0.000028261 20 1 -0.000016650 -0.000000656 -0.000069369 21 6 0.000063254 -0.000011534 -0.000346253 22 1 0.000051070 -0.000000416 -0.000028200 23 1 -0.000016766 0.000000939 -0.000069089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001771789 RMS 0.000449160 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 = 0.000000031 at pt 47 Maximum DWI gradient std dev = 0.013875099 at pt 35 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25817 NET REACTION COORDINATE UP TO THIS POINT = 5.41601 # 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 8 0 2.096968 0.000083 0.091939 2 6 0 0.003309 0.774222 -0.792326 3 1 0 -0.087683 1.187384 -1.829145 4 6 0 0.003368 -0.774290 -0.792247 5 1 0 -0.087631 -1.187565 -1.829022 6 6 0 1.353033 -1.141993 -0.218329 7 6 0 1.352934 1.142076 -0.218406 8 8 0 1.894467 -2.210213 0.013156 9 8 0 1.894284 2.210352 0.013021 10 6 0 -1.148325 1.289411 0.085083 11 6 0 -1.004226 0.672104 1.448376 12 6 0 -1.004148 -0.671973 1.448465 13 6 0 -1.148189 -1.289485 0.085258 14 1 0 -1.138227 2.406959 0.122317 15 1 0 -0.911635 1.315830 2.327684 16 1 0 -0.911481 -1.315570 2.327860 17 1 0 -1.137965 -2.407026 0.122649 18 6 0 -2.453384 0.762795 -0.527794 19 1 0 -2.560314 1.153300 -1.571295 20 1 0 -3.316939 1.150532 0.069824 21 6 0 -2.453309 -0.763098 -0.527682 22 1 0 -2.560208 -1.153766 -1.571126 23 1 0 -3.316820 -1.150836 0.069999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.400963 0.000000 3 H 3.142125 1.119811 0.000000 4 C 2.400958 1.548512 2.220724 0.000000 5 H 3.142143 2.220724 2.374949 1.119811 0.000000 6 C 1.397871 2.413111 3.177481 1.512012 2.161462 7 C 1.397873 1.512015 2.161461 2.413107 3.177505 8 O 2.220951 3.623828 4.343577 2.507350 2.892774 9 O 2.220945 2.507358 2.892790 3.623825 4.343610 10 C 3.492040 1.536726 2.190807 2.520907 3.305189 11 C 3.450933 2.458922 3.442050 2.850911 3.878124 12 C 3.450905 2.850893 3.878124 2.458933 3.442058 13 C 3.492001 2.520909 3.305222 1.536726 2.190808 14 H 4.032426 2.192146 2.529665 3.501430 4.222804 15 H 3.972586 3.296198 4.239648 3.865205 4.921805 16 H 3.972537 3.865181 4.921799 3.296210 4.239667 17 H 4.032357 3.501431 4.222839 2.192145 2.529685 18 C 4.655266 2.470920 2.733190 2.910017 3.330749 19 H 5.078044 2.706040 2.486272 3.300755 3.414708 20 H 5.534836 3.450936 3.746403 3.933516 4.415965 21 C 4.655254 2.910044 3.330821 2.470907 2.733146 22 H 5.078035 3.300801 3.414811 2.706026 2.486220 23 H 5.534816 3.933536 4.416032 3.450928 3.746370 6 7 8 9 10 6 C 0.000000 7 C 2.284069 0.000000 8 O 1.219767 3.403634 0.000000 9 O 3.403629 1.219767 4.420565 0.000000 10 C 3.501510 2.523908 4.638009 3.179748 0.000000 11 C 3.409622 2.924935 4.332440 3.581594 1.503463 12 C 2.924966 3.409556 3.581657 4.332344 2.393037 13 C 2.523892 3.501474 3.179733 4.637965 2.578896 14 H 4.349422 2.814588 5.525163 3.040843 1.118213 15 H 4.201404 3.411897 5.065988 3.745799 2.255212 16 H 3.411925 4.201318 3.745876 5.065858 3.445587 17 H 2.814541 4.349370 3.040784 5.525100 3.696642 18 C 4.267645 3.837660 5.294829 4.614122 1.534966 19 H 4.734255 4.140525 5.802480 4.844674 2.180786 20 H 5.210311 4.678768 6.201337 5.318204 2.173110 21 C 3.837642 4.267649 4.614088 5.294840 2.508238 22 H 4.140489 4.734282 4.844601 5.802526 3.271935 23 H 4.678753 5.210300 5.318179 6.201325 3.264568 11 12 13 14 15 11 C 0.000000 12 C 1.344077 0.000000 13 C 2.393041 1.503464 0.000000 14 H 2.187718 3.355066 3.696642 0.000000 15 H 1.093681 2.175533 3.445591 2.470941 0.000000 16 H 2.175532 1.093682 2.255211 4.332788 2.631400 17 H 3.355068 2.187717 1.118213 4.813984 4.332789 18 C 2.452250 2.839796 2.508230 2.203532 3.291897 19 H 3.430943 3.856452 3.271920 2.542108 4.236342 20 H 2.734582 3.251335 3.264567 2.515581 3.303141 21 C 2.839798 2.452250 1.534964 3.493021 3.853805 22 H 3.856458 3.430944 2.180785 4.191484 4.900757 23 H 3.251326 2.734580 2.173111 4.172158 4.119040 16 17 18 19 20 16 H 0.000000 17 H 2.470937 0.000000 18 C 3.853806 3.493017 0.000000 19 H 4.900753 4.191472 1.119296 0.000000 20 H 4.119055 4.172162 1.119471 1.807142 0.000000 21 C 3.291896 2.203533 1.525893 2.184756 2.182854 22 H 4.236339 2.542107 2.184757 2.307066 2.928336 23 H 3.303139 2.515590 2.182856 2.928342 2.301368 21 22 23 21 C 0.000000 22 H 1.119296 0.000000 23 H 1.119471 1.807142 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3086398 0.8940064 0.6656735 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.9894874598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH endo IRC AM1 v4.chk" B after Tr= -0.000512 0.000000 0.000157 Rot= 1.000000 0.000000 0.000165 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159855526952 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=5.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=3.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.09D-08 Max=6.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.75D-09 Max=1.89D-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 8 0.000770949 0.000000104 -0.001308584 2 6 0.000027885 -0.000006021 0.000663755 3 1 -0.000006649 -0.000010167 0.000049871 4 6 0.000027849 0.000005525 0.000663987 5 1 -0.000006626 0.000010094 0.000049888 6 6 0.000315817 0.000013045 -0.000030530 7 6 0.000315634 -0.000013132 -0.000030935 8 8 0.000606354 0.000042626 -0.000438658 9 8 0.000605184 -0.000042118 -0.000439007 10 6 -0.000206333 -0.000010006 0.000365689 11 6 -0.001067931 0.000019793 0.000406174 12 6 -0.001068318 -0.000020588 0.000406134 13 6 -0.000206956 0.000009839 0.000365402 14 1 -0.000016780 -0.000002180 0.000031679 15 1 -0.000151124 -0.000017815 0.000007855 16 1 -0.000151203 0.000017754 0.000007792 17 1 -0.000016902 0.000002159 0.000031607 18 6 0.000071167 0.000013308 -0.000313861 19 1 0.000050570 -0.000002842 -0.000017062 20 1 -0.000006748 -0.000002456 -0.000070359 21 6 0.000070594 -0.000012374 -0.000313524 22 1 0.000050411 0.000002858 -0.000017097 23 1 -0.000006844 0.000002594 -0.000070217 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308584 RMS 0.000335283 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 = 0.000000024 at pt 37 Maximum DWI gradient std dev = 0.013368134 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25869 NET REACTION COORDINATE UP TO THIS POINT = 5.67470 # 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 8 0 2.105953 0.000084 0.078642 2 6 0 0.003362 0.774241 -0.782876 3 1 0 -0.089242 1.185594 -1.820788 4 6 0 0.003422 -0.774316 -0.782795 5 1 0 -0.089184 -1.185785 -1.820661 6 6 0 1.356943 -1.142172 -0.218870 7 6 0 1.356843 1.142254 -0.218952 8 8 0 1.901261 -2.209895 0.008164 9 8 0 1.901067 2.210037 0.008025 10 6 0 -1.151145 1.289486 0.090120 11 6 0 -1.019438 0.672073 1.454332 12 6 0 -1.019365 -0.671952 1.454419 13 6 0 -1.151018 -1.289562 0.090291 14 1 0 -1.141105 2.406995 0.127734 15 1 0 -0.936535 1.315711 2.334671 16 1 0 -0.936392 -1.315465 2.334843 17 1 0 -1.140861 -2.407065 0.128055 18 6 0 -2.452338 0.762880 -0.532519 19 1 0 -2.551530 1.153362 -1.576790 20 1 0 -3.320222 1.150678 0.058662 21 6 0 -2.452270 -0.763172 -0.532406 22 1 0 -2.551444 -1.153819 -1.576616 23 1 0 -3.320108 -1.150961 0.058848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.400504 0.000000 3 H 3.135626 1.120290 0.000000 4 C 2.400501 1.548556 2.219744 0.000000 5 H 3.135644 2.219744 2.371379 1.120290 0.000000 6 C 1.397955 2.413073 3.174285 1.511738 2.158454 7 C 1.397956 1.511739 2.158453 2.413071 3.174308 8 O 2.220557 3.623924 4.340105 2.507648 2.890549 9 O 2.220554 2.507652 2.890566 3.623923 4.340138 10 C 3.503053 1.536388 2.188607 2.520770 3.302395 11 C 3.480253 2.462043 3.443164 2.853597 3.878477 12 C 3.480231 2.853583 3.878478 2.462052 3.443169 13 C 3.503025 2.520772 3.302421 1.536388 2.188606 14 H 4.042155 2.192009 2.528828 3.501392 4.220290 15 H 4.009648 3.300863 4.242956 3.869150 4.923644 16 H 4.009610 3.869132 4.923640 3.300873 4.242970 17 H 4.042104 3.501392 4.220319 2.192008 2.528842 18 C 4.661909 2.468455 2.724435 2.907983 3.322815 19 H 5.075693 2.702130 2.474558 3.297597 3.405030 20 H 5.546858 3.449072 3.738018 3.931953 4.408006 21 C 4.661902 2.908006 3.322878 2.468449 2.724404 22 H 5.075699 3.297646 3.405130 2.702131 2.474531 23 H 5.546840 3.931965 4.408062 3.449068 3.737999 6 7 8 9 10 6 C 0.000000 7 C 2.284426 0.000000 8 O 1.219778 3.403656 0.000000 9 O 3.403654 1.219778 4.419932 0.000000 10 C 3.506985 2.531247 4.644305 3.189068 0.000000 11 C 3.426116 2.944089 4.350589 3.603677 1.503203 12 C 2.944120 3.426059 3.603745 4.350500 2.392890 13 C 2.531239 3.506954 3.189070 4.644264 2.579048 14 H 4.353960 2.821259 5.530458 3.050891 1.118187 15 H 4.221587 3.436664 5.088774 3.776916 2.254940 16 H 3.436694 4.221514 3.776998 5.088657 3.445385 17 H 2.821229 4.353918 3.050862 5.530404 3.696760 18 C 4.270623 3.840848 5.299392 4.619371 1.535609 19 H 4.731764 4.137540 5.800942 4.842915 2.181329 20 H 5.216326 4.685304 6.209660 5.327914 2.173741 21 C 3.840840 4.270626 4.619357 5.299394 2.508758 22 H 4.137523 4.731798 4.842872 5.800989 3.272397 23 H 4.685297 5.216309 5.327908 6.209635 3.265143 11 12 13 14 15 11 C 0.000000 12 C 1.344025 0.000000 13 C 2.392892 1.503204 0.000000 14 H 2.187378 3.354823 3.696760 0.000000 15 H 1.093682 2.175433 3.445387 2.470490 0.000000 16 H 2.175432 1.093682 2.254940 4.332430 2.631176 17 H 3.354824 2.187377 1.118187 4.814060 4.332431 18 C 2.451331 2.839028 2.508753 2.204174 3.289994 19 H 3.430254 3.855844 3.272380 2.542892 4.234866 20 H 2.733233 3.250240 3.265151 2.516278 3.299911 21 C 2.839025 2.451329 1.535609 3.493551 3.852185 22 H 3.855849 3.430253 2.181329 4.192047 4.899456 23 H 3.250217 2.733219 2.173741 4.172751 4.116461 16 17 18 19 20 16 H 0.000000 17 H 2.470488 0.000000 18 C 3.852192 3.493548 0.000000 19 H 4.899455 4.192031 1.119293 0.000000 20 H 4.116492 4.172764 1.119421 1.807097 0.000000 21 C 3.289990 2.204175 1.526052 2.184878 2.183007 22 H 4.234860 2.542887 2.184879 2.307180 2.928457 23 H 3.299897 2.516288 2.183008 2.928468 2.301638 21 22 23 21 C 0.000000 22 H 1.119293 0.000000 23 H 1.119421 1.807096 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3082361 0.8897275 0.6634634 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6968217349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH endo IRC AM1 v4.chk" B after Tr= -0.000481 0.000000 0.000135 Rot= 1.000000 0.000000 0.000171 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160027328722 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=6.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.92D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.62D-06 Max=3.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.16D-07 Max=4.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.88D-08 Max=6.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.04D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.70D-09 Max=1.02D-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 8 0.000444088 0.000000046 -0.000837059 2 6 0.000024395 -0.000004978 0.000461795 3 1 -0.000003584 -0.000006759 0.000034990 4 6 0.000024399 0.000004751 0.000461895 5 1 -0.000003568 0.000006723 0.000034993 6 6 0.000220065 0.000009589 -0.000009731 7 6 0.000219955 -0.000009624 -0.000009988 8 8 0.000413837 0.000041082 -0.000340141 9 8 0.000413339 -0.000040806 -0.000340532 10 6 -0.000151510 -0.000011964 0.000258074 11 6 -0.000712409 0.000017342 0.000268975 12 6 -0.000712611 -0.000017801 0.000268918 13 6 -0.000151821 0.000011874 0.000257855 14 1 -0.000012360 -0.000002318 0.000022265 15 1 -0.000099491 -0.000014591 -0.000001195 16 1 -0.000099531 0.000014553 -0.000001238 17 1 -0.000012422 0.000002305 0.000022218 18 6 0.000058977 0.000013135 -0.000218038 19 1 0.000037477 -0.000004188 -0.000003324 20 1 0.000003322 -0.000003748 -0.000054672 21 6 0.000058760 -0.000012640 -0.000218042 22 1 0.000037425 0.000004216 -0.000003378 23 1 0.000003268 0.000003801 -0.000054638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837059 RMS 0.000224427 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 = 0.000000036 at pt 47 Maximum DWI gradient std dev = 0.018439354 at pt 145 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 5.93347 # 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 8 0 2.114240 0.000085 0.066505 2 6 0 0.003419 0.774264 -0.773225 3 1 0 -0.090751 1.183797 -1.812238 4 6 0 0.003479 -0.774342 -0.773143 5 1 0 -0.090687 -1.183993 -1.812110 6 6 0 1.360788 -1.142350 -0.219236 7 6 0 1.360688 1.142433 -0.219324 8 8 0 1.908377 -2.209573 0.002286 9 8 0 1.908178 2.209720 0.002137 10 6 0 -1.154028 1.289564 0.095287 11 6 0 -1.034687 0.672043 1.460314 12 6 0 -1.034619 -0.671932 1.460399 13 6 0 -1.153906 -1.289641 0.095453 14 1 0 -1.144089 2.407033 0.133303 15 1 0 -0.961328 1.315593 2.341574 16 1 0 -0.961193 -1.315362 2.341742 17 1 0 -1.143859 -2.407104 0.133613 18 6 0 -2.451144 0.762960 -0.537345 19 1 0 -2.542338 1.153411 -1.582354 20 1 0 -3.323451 1.150828 0.047135 21 6 0 -2.451080 -0.763243 -0.537234 22 1 0 -2.542258 -1.153854 -1.582185 23 1 0 -3.323342 -1.151101 0.047317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.400013 0.000000 3 H 3.129350 1.120774 0.000000 4 C 2.400012 1.548606 2.218762 0.000000 5 H 3.129367 2.218762 2.367790 1.120774 0.000000 6 C 1.398033 2.413040 3.171053 1.511466 2.155403 7 C 1.398033 1.511467 2.155403 2.413039 3.171074 8 O 2.220156 3.624026 4.336355 2.507950 2.887924 9 O 2.220155 2.507953 2.887939 3.624026 4.336385 10 C 3.513567 1.536076 2.186412 2.520655 3.299597 11 C 3.508557 2.465119 3.444199 2.856247 3.878758 12 C 3.508541 2.856236 3.878759 2.465126 3.444203 13 C 3.513546 2.520656 3.299618 1.536077 2.186411 14 H 4.051489 2.191918 2.528034 3.501386 4.217790 15 H 4.045444 3.305412 4.246108 3.873002 4.925346 16 H 4.045416 3.872987 4.925344 3.305420 4.246119 17 H 4.051453 3.501386 4.217812 2.191917 2.528045 18 C 4.667906 2.465897 2.715495 2.905869 3.314727 19 H 5.072732 2.698022 2.462529 3.294274 3.395120 20 H 5.558153 3.447152 3.729437 3.930343 4.399880 21 C 4.667902 2.905888 3.314777 2.465894 2.715473 22 H 5.072743 3.294317 3.395205 2.698028 2.462514 23 H 5.558138 3.930351 4.399925 3.447150 3.729425 6 7 8 9 10 6 C 0.000000 7 C 2.284783 0.000000 8 O 1.219792 3.403677 0.000000 9 O 3.403676 1.219792 4.419293 0.000000 10 C 3.512468 2.538586 4.650907 3.198822 0.000000 11 C 3.442559 2.963152 4.369346 3.626456 1.502955 12 C 2.963181 3.442511 3.626522 4.369267 2.392751 13 C 2.538585 3.512442 3.198833 4.650870 2.579205 14 H 4.358533 2.827979 5.536043 3.061449 1.118160 15 H 4.241633 3.461205 5.112169 3.808738 2.254687 16 H 3.461234 4.241573 3.808819 5.112068 3.445197 17 H 2.827961 4.358501 3.061439 5.535998 3.696881 18 C 4.273433 3.843852 5.304016 4.624699 1.536244 19 H 4.728954 4.134196 5.799105 4.840815 2.181840 20 H 5.222233 4.691719 6.218226 5.337903 2.174388 21 C 3.843850 4.273434 4.624696 5.304013 2.509272 22 H 4.134190 4.728986 4.840790 5.799145 3.272826 23 H 4.691717 5.222215 5.337910 6.218196 3.265742 11 12 13 14 15 11 C 0.000000 12 C 1.343975 0.000000 13 C 2.392752 1.502955 0.000000 14 H 2.187034 3.354578 3.696881 0.000000 15 H 1.093690 2.175338 3.445198 2.470041 0.000000 16 H 2.175337 1.093690 2.254687 4.332075 2.630954 17 H 3.354579 2.187034 1.118160 4.814137 4.332076 18 C 2.450563 2.838387 2.509269 2.204799 3.288332 19 H 3.429658 3.855314 3.272810 2.543649 4.233569 20 H 2.732169 3.249388 3.265754 2.516961 3.297154 21 C 2.838382 2.450559 1.536244 3.494066 3.850774 22 H 3.855317 3.429657 2.181841 4.192576 4.898305 23 H 3.249362 2.732153 2.174388 4.173351 4.114281 16 17 18 19 20 16 H 0.000000 17 H 2.470040 0.000000 18 C 3.850781 3.494065 0.000000 19 H 4.898305 4.192560 1.119291 0.000000 20 H 4.114313 4.173365 1.119364 1.807036 0.000000 21 C 3.288328 2.204799 1.526204 2.184987 2.183160 22 H 4.233563 2.543643 2.184987 2.307265 2.928567 23 H 3.297138 2.516970 2.183160 2.928579 2.301929 21 22 23 21 C 0.000000 22 H 1.119291 0.000000 23 H 1.119364 1.807036 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3078255 0.8854822 0.6612664 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.4084200852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH endo IRC AM1 v4.chk" B after Tr= -0.000470 0.000000 0.000132 Rot= 1.000000 0.000000 0.000173 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160131745043 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=6.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.15D-07 Max=4.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.72D-08 Max=6.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.02D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-09 Max=1.03D-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 8 0.000164495 0.000000020 -0.000393870 2 6 0.000024580 -0.000004050 0.000251018 3 1 -0.000000227 -0.000003371 0.000019317 4 6 0.000024586 0.000004003 0.000251030 5 1 -0.000000218 0.000003361 0.000019311 6 6 0.000131669 0.000000537 0.000005708 7 6 0.000131615 -0.000000490 0.000005562 8 8 0.000213745 0.000039584 -0.000217539 9 8 0.000213677 -0.000039478 -0.000217932 10 6 -0.000088891 -0.000014378 0.000143984 11 6 -0.000372381 0.000017542 0.000130959 12 6 -0.000372470 -0.000017818 0.000130892 13 6 -0.000089016 0.000014323 0.000143810 14 1 -0.000006914 -0.000002480 0.000011927 15 1 -0.000052464 -0.000013846 -0.000014191 16 1 -0.000052481 0.000013824 -0.000014226 17 1 -0.000006936 0.000002472 0.000011895 18 6 0.000036973 0.000011831 -0.000108667 19 1 0.000020753 -0.000004574 0.000008752 20 1 0.000011114 -0.000004372 -0.000033814 21 6 0.000036932 -0.000011632 -0.000108804 22 1 0.000020753 0.000004605 0.000008721 23 1 0.000011106 0.000004387 -0.000033841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393870 RMS 0.000116791 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 = 0.000000025 at pt 83 Maximum DWI gradient std dev = 0.032374938 at pt 195 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 6.19219 # 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 8 0 2.121195 0.000088 0.057475 2 6 0 0.003532 0.774283 -0.763434 3 1 0 -0.092053 1.182021 -1.803544 4 6 0 0.003594 -0.774362 -0.763353 5 1 0 -0.091975 -1.182215 -1.803419 6 6 0 1.364529 -1.142525 -0.219213 7 6 0 1.364430 1.142611 -0.219311 8 8 0 1.916197 -2.209283 -0.005562 9 8 0 1.916001 2.209435 -0.005737 10 6 0 -1.156945 1.289639 0.100496 11 6 0 -1.049998 0.672008 1.466242 12 6 0 -1.049935 -0.671919 1.466320 13 6 0 -1.156829 -1.289720 0.100647 14 1 0 -1.147132 2.407068 0.138901 15 1 0 -0.986161 1.315469 2.348320 16 1 0 -0.986038 -1.315270 2.348473 17 1 0 -1.146916 -2.407143 0.139184 18 6 0 -2.449891 0.763039 -0.542115 19 1 0 -2.533092 1.153470 -1.587795 20 1 0 -3.326567 1.150969 0.035636 21 6 0 -2.449827 -0.763312 -0.542019 22 1 0 -2.533006 -1.153883 -1.587648 23 1 0 -3.326464 -1.151242 0.035791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.399534 0.000000 3 H 3.123912 1.121256 0.000000 4 C 2.399534 1.548645 2.217786 0.000000 5 H 3.123922 2.217787 2.364236 1.121256 0.000000 6 C 1.398093 2.413015 3.167846 1.511217 2.152368 7 C 1.398093 1.511217 2.152369 2.413015 3.167859 8 O 2.219756 3.624130 4.332060 2.508245 2.884426 9 O 2.219755 2.508246 2.884436 3.624130 4.332080 10 C 3.522924 1.535797 2.184249 2.520552 3.296834 11 C 3.534483 2.468165 3.445181 2.858870 3.879000 12 C 3.534474 2.858863 3.879000 2.468170 3.445183 13 C 3.522912 2.520552 3.296846 1.535797 2.184248 14 H 4.059820 2.191853 2.527256 3.501389 4.215319 15 H 4.078463 3.309892 4.249142 3.876792 4.926959 16 H 4.078448 3.876783 4.926958 3.309897 4.249149 17 H 4.059801 3.501389 4.215332 2.191853 2.527262 18 C 4.672946 2.463411 2.706685 2.903814 3.306761 19 H 5.069476 2.694034 2.450721 3.291051 3.385406 20 H 5.568044 3.445282 3.720971 3.928773 4.391863 21 C 4.672944 2.903824 3.306790 2.463409 2.706673 22 H 5.069483 3.291076 3.385455 2.694038 2.450712 23 H 5.568036 3.928777 4.391888 3.445281 3.720964 6 7 8 9 10 6 C 0.000000 7 C 2.285136 0.000000 8 O 1.219818 3.403723 0.000000 9 O 3.403722 1.219818 4.418718 0.000000 10 C 3.517878 2.545824 4.658100 3.209409 0.000000 11 C 3.458790 2.981949 4.389346 3.650692 1.502720 12 C 2.981967 3.458761 3.650735 4.389297 2.392622 13 C 2.545825 3.517862 3.209418 4.658078 2.579359 14 H 4.363060 2.834626 5.542160 3.072908 1.118131 15 H 4.261420 3.485382 5.136956 3.842305 2.254451 16 H 3.485400 4.261384 3.842357 5.136894 3.445020 17 H 2.834618 4.363041 3.072907 5.542134 3.696998 18 C 4.276124 3.846728 5.308984 4.630418 1.536869 19 H 4.726104 4.130804 5.797218 4.838636 2.182349 20 H 5.227948 4.697927 6.227324 5.348512 2.175017 21 C 3.846728 4.276124 4.630419 5.308980 2.509776 22 H 4.130801 4.726123 4.838623 5.797241 3.273251 23 H 4.697927 5.227937 5.348519 6.227304 3.266329 11 12 13 14 15 11 C 0.000000 12 C 1.343928 0.000000 13 C 2.392622 1.502720 0.000000 14 H 2.186710 3.354348 3.696998 0.000000 15 H 1.093699 2.175247 3.445021 2.469622 0.000000 16 H 2.175247 1.093699 2.254450 4.331738 2.630739 17 H 3.354348 2.186710 1.118131 4.814211 4.331739 18 C 2.449793 2.837745 2.509775 2.205401 3.286685 19 H 3.429069 3.854792 3.273242 2.544380 4.232285 20 H 2.731081 3.248512 3.266336 2.517615 3.294399 21 C 2.837741 2.449791 1.536869 3.494563 3.849376 22 H 3.854794 3.429069 2.182350 4.193088 4.897169 23 H 3.248497 2.731071 2.175017 4.173930 4.112112 16 17 18 19 20 16 H 0.000000 17 H 2.469621 0.000000 18 C 3.849381 3.494562 0.000000 19 H 4.897169 4.193078 1.119288 0.000000 20 H 4.112132 4.173938 1.119307 1.806969 0.000000 21 C 3.286682 2.205401 1.526351 2.185094 2.183307 22 H 4.232282 2.544377 2.185094 2.307353 2.928674 23 H 3.294389 2.517620 2.183307 2.928681 2.302211 21 22 23 21 C 0.000000 22 H 1.119288 0.000000 23 H 1.119307 1.806969 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074204 0.8812590 0.6590651 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1241095930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\endo\JOH endo IRC AM1 v4.chk" B after Tr= -0.000465 0.000000 0.000135 Rot= 1.000000 0.000000 0.000172 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170438940 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=6.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.90D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.57D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.12D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.61D-08 Max=6.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.00D-08 Max=9.95D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.67D-09 Max=1.03D-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 8 -0.000045503 -0.000000008 -0.000036785 2 6 0.000020593 -0.000000650 0.000039078 3 1 0.000002324 -0.000000127 0.000003413 4 6 0.000020546 0.000000687 0.000039071 5 1 0.000002328 0.000000128 0.000003404 6 6 0.000050560 -0.000031335 0.000013841 7 6 0.000050631 0.000031547 0.000013788 8 8 -0.000010601 0.000056664 -0.000045866 9 8 -0.000010660 -0.000056803 -0.000046172 10 6 -0.000025820 -0.000016618 0.000030722 11 6 -0.000038760 0.000017974 -0.000001688 12 6 -0.000038801 -0.000018131 -0.000001743 13 6 -0.000025857 0.000016583 0.000030600 14 1 -0.000001332 -0.000002589 0.000001680 15 1 -0.000006708 -0.000013491 -0.000026981 16 1 -0.000006717 0.000013489 -0.000027016 17 1 -0.000001331 0.000002582 0.000001656 18 6 0.000011568 0.000010060 -0.000002138 19 1 0.000003718 -0.000004629 0.000019091 20 1 0.000017239 -0.000004636 -0.000012398 21 6 0.000011564 -0.000010020 -0.000002224 22 1 0.000003729 0.000004660 0.000019114 23 1 0.000017290 0.000004661 -0.000012447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056803 RMS 0.000023260 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 = 0.000000018 at pt 231 Maximum DWI gradient std dev = 0.128558933 at pt 411 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25755 NET REACTION COORDINATE UP TO THIS POINT = 6.44974 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000271 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.051505 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00088 0.25883 3 -0.00359 0.51758 4 -0.00796 0.77634 5 -0.01364 1.03509 6 -0.02031 1.29385 7 -0.02772 1.55261 8 -0.03571 1.81138 9 -0.04414 2.07016 10 -0.05288 2.32894 11 -0.06177 2.58772 12 -0.07059 2.84651 13 -0.07910 3.10529 14 -0.08698 3.36406 15 -0.09388 3.62279 16 -0.09944 3.88139 17 -0.10337 4.13944 18 -0.10566 4.39536 19 -0.10678 4.64768 20 -0.10738 4.90101 21 -0.10780 5.15784 22 -0.10811 5.41601 23 -0.10835 5.67470 24 -0.10852 5.93347 25 -0.10863 6.19219 26 -0.10867 6.44974 -------------------------------------------------------------------------- Total number of points: 25 Total number of gradient calculations: 26 Total number of Hessian calculations: 26 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.121195 0.000088 0.057475 2 6 0 0.003532 0.774283 -0.763434 3 1 0 -0.092053 1.182021 -1.803544 4 6 0 0.003594 -0.774362 -0.763353 5 1 0 -0.091975 -1.182215 -1.803419 6 6 0 1.364529 -1.142525 -0.219213 7 6 0 1.364430 1.142611 -0.219311 8 8 0 1.916197 -2.209283 -0.005562 9 8 0 1.916001 2.209435 -0.005737 10 6 0 -1.156945 1.289639 0.100496 11 6 0 -1.049998 0.672008 1.466242 12 6 0 -1.049935 -0.671919 1.466320 13 6 0 -1.156829 -1.289720 0.100647 14 1 0 -1.147132 2.407068 0.138901 15 1 0 -0.986161 1.315469 2.348320 16 1 0 -0.986038 -1.315270 2.348473 17 1 0 -1.146916 -2.407143 0.139184 18 6 0 -2.449891 0.763039 -0.542115 19 1 0 -2.533092 1.153470 -1.587795 20 1 0 -3.326567 1.150969 0.035636 21 6 0 -2.449827 -0.763312 -0.542019 22 1 0 -2.533006 -1.153883 -1.587648 23 1 0 -3.326464 -1.151242 0.035791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.399534 0.000000 3 H 3.123912 1.121256 0.000000 4 C 2.399534 1.548645 2.217786 0.000000 5 H 3.123922 2.217787 2.364236 1.121256 0.000000 6 C 1.398093 2.413015 3.167846 1.511217 2.152368 7 C 1.398093 1.511217 2.152369 2.413015 3.167859 8 O 2.219756 3.624130 4.332060 2.508245 2.884426 9 O 2.219755 2.508246 2.884436 3.624130 4.332080 10 C 3.522924 1.535797 2.184249 2.520552 3.296834 11 C 3.534483 2.468165 3.445181 2.858870 3.879000 12 C 3.534474 2.858863 3.879000 2.468170 3.445183 13 C 3.522912 2.520552 3.296846 1.535797 2.184248 14 H 4.059820 2.191853 2.527256 3.501389 4.215319 15 H 4.078463 3.309892 4.249142 3.876792 4.926959 16 H 4.078448 3.876783 4.926958 3.309897 4.249149 17 H 4.059801 3.501389 4.215332 2.191853 2.527262 18 C 4.672946 2.463411 2.706685 2.903814 3.306761 19 H 5.069476 2.694034 2.450721 3.291051 3.385406 20 H 5.568044 3.445282 3.720971 3.928773 4.391863 21 C 4.672944 2.903824 3.306790 2.463409 2.706673 22 H 5.069483 3.291076 3.385455 2.694038 2.450712 23 H 5.568036 3.928777 4.391888 3.445281 3.720964 6 7 8 9 10 6 C 0.000000 7 C 2.285136 0.000000 8 O 1.219818 3.403723 0.000000 9 O 3.403722 1.219818 4.418718 0.000000 10 C 3.517878 2.545824 4.658100 3.209409 0.000000 11 C 3.458790 2.981949 4.389346 3.650692 1.502720 12 C 2.981967 3.458761 3.650735 4.389297 2.392622 13 C 2.545825 3.517862 3.209418 4.658078 2.579359 14 H 4.363060 2.834626 5.542160 3.072908 1.118131 15 H 4.261420 3.485382 5.136956 3.842305 2.254451 16 H 3.485400 4.261384 3.842357 5.136894 3.445020 17 H 2.834618 4.363041 3.072907 5.542134 3.696998 18 C 4.276124 3.846728 5.308984 4.630418 1.536869 19 H 4.726104 4.130804 5.797218 4.838636 2.182349 20 H 5.227948 4.697927 6.227324 5.348512 2.175017 21 C 3.846728 4.276124 4.630419 5.308980 2.509776 22 H 4.130801 4.726123 4.838623 5.797241 3.273251 23 H 4.697927 5.227937 5.348519 6.227304 3.266329 11 12 13 14 15 11 C 0.000000 12 C 1.343928 0.000000 13 C 2.392622 1.502720 0.000000 14 H 2.186710 3.354348 3.696998 0.000000 15 H 1.093699 2.175247 3.445021 2.469622 0.000000 16 H 2.175247 1.093699 2.254450 4.331738 2.630739 17 H 3.354348 2.186710 1.118131 4.814211 4.331739 18 C 2.449793 2.837745 2.509775 2.205401 3.286685 19 H 3.429069 3.854792 3.273242 2.544380 4.232285 20 H 2.731081 3.248512 3.266336 2.517615 3.294399 21 C 2.837741 2.449791 1.536869 3.494563 3.849376 22 H 3.854794 3.429069 2.182350 4.193088 4.897169 23 H 3.248497 2.731071 2.175017 4.173930 4.112112 16 17 18 19 20 16 H 0.000000 17 H 2.469621 0.000000 18 C 3.849381 3.494562 0.000000 19 H 4.897169 4.193078 1.119288 0.000000 20 H 4.112132 4.173938 1.119307 1.806969 0.000000 21 C 3.286682 2.205401 1.526351 2.185094 2.183307 22 H 4.232282 2.544377 2.185094 2.307353 2.928674 23 H 3.294389 2.517620 2.183307 2.928681 2.302211 21 22 23 21 C 0.000000 22 H 1.119288 0.000000 23 H 1.119307 1.806969 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3074204 0.8812590 0.6590651 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59079 -1.48400 -1.45149 -1.37190 -1.21481 Alpha occ. eigenvalues -- -1.21125 -1.18015 -0.97678 -0.89915 -0.86080 Alpha occ. eigenvalues -- -0.84857 -0.79909 -0.69272 -0.68462 -0.66530 Alpha occ. eigenvalues -- -0.64922 -0.62800 -0.60256 -0.58590 -0.56477 Alpha occ. eigenvalues -- -0.55558 -0.54856 -0.53322 -0.51257 -0.51239 Alpha occ. eigenvalues -- -0.51030 -0.48051 -0.46135 -0.45790 -0.44360 Alpha occ. eigenvalues -- -0.42681 -0.42465 -0.42097 -0.38708 Alpha virt. eigenvalues -- 0.01078 0.01956 0.03642 0.05674 0.07829 Alpha virt. eigenvalues -- 0.09019 0.09332 0.09995 0.11507 0.11968 Alpha virt. eigenvalues -- 0.12369 0.12457 0.12555 0.12974 0.13515 Alpha virt. eigenvalues -- 0.13809 0.14448 0.14623 0.15558 0.15688 Alpha virt. eigenvalues -- 0.16056 0.16386 0.16518 0.18180 0.18994 Alpha virt. eigenvalues -- 0.19507 0.22194 0.22603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.245457 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.137557 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859744 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137557 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859744 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.692969 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.692969 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.254981 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.254980 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.067396 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.167278 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167278 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.067396 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.876648 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.849047 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.849047 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.876648 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155971 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.913104 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.902577 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.155971 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.913104 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902577 Mulliken charges: 1 1 O -0.245457 2 C -0.137557 3 H 0.140256 4 C -0.137557 5 H 0.140256 6 C 0.307031 7 C 0.307031 8 O -0.254981 9 O -0.254980 10 C -0.067396 11 C -0.167278 12 C -0.167278 13 C -0.067396 14 H 0.123352 15 H 0.150953 16 H 0.150953 17 H 0.123352 18 C -0.155971 19 H 0.086896 20 H 0.097423 21 C -0.155971 22 H 0.086896 23 H 0.097423 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.245457 2 C 0.002699 4 C 0.002699 6 C 0.307031 7 C 0.307031 8 O -0.254981 9 O -0.254980 10 C 0.055956 11 C -0.016325 12 C -0.016325 13 C 0.055956 18 C 0.028348 21 C 0.028348 APT charges: 1 1 O -0.245457 2 C -0.137557 3 H 0.140256 4 C -0.137557 5 H 0.140256 6 C 0.307031 7 C 0.307031 8 O -0.254981 9 O -0.254980 10 C -0.067396 11 C -0.167278 12 C -0.167278 13 C -0.067396 14 H 0.123352 15 H 0.150953 16 H 0.150953 17 H 0.123352 18 C -0.155971 19 H 0.086896 20 H 0.097423 21 C -0.155971 22 H 0.086896 23 H 0.097423 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.245457 2 C 0.002699 4 C 0.002699 6 C 0.307031 7 C 0.307031 8 O -0.254981 9 O -0.254980 10 C 0.055956 11 C -0.016325 12 C -0.016325 13 C 0.055956 18 C 0.028348 21 C 0.028348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3274 Y= -0.0003 Z= -1.6675 Tot= 5.5823 N-N= 4.731241095930D+02 E-N=-8.479334337754D+02 KE=-4.736042842518D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 49.678 -0.002 94.301 5.508 -0.002 44.833 This type of calculation cannot be archived. TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 1 minutes 26.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 21:18:50 2015.