Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2984. 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 10-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IR C.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # irc=(maxpoints=100,recorrect=never,calcall) am1 geom=connectivity ------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=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=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1,131=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=2,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1,131=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 H -2.91482 1.25583 -1.39035 C -2.3066 0.69905 -0.66306 C -2.307 -0.69769 -0.66366 H -2.91562 -1.25348 -1.39137 C -1.37109 -1.35546 0.13368 H -1.21311 -2.44142 0.03008 C -0.966 -0.76165 1.43854 H 0.04461 -1.14707 1.74423 H -1.69301 -1.13132 2.21511 C -0.96527 0.76042 1.43916 H -1.69161 1.13003 2.21637 H 0.04594 1.14466 1.74462 C -1.37041 1.35557 0.13492 H -1.21113 2.44136 0.0317 H -0.06665 1.34708 -1.90775 C 0.29192 0.70507 -1.09969 C 0.29194 -0.70505 -1.09973 H -0.06608 -1.34685 -1.90824 C 1.42511 -1.13984 -0.23851 O 1.88607 -2.2188 0.09771 O 2.0773 -0.00003 0.27393 C 1.42511 1.13983 -0.23838 O 1.88603 2.2188 0.09785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= 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 1 0 -2.914824 1.255828 -1.390345 2 6 0 -2.306600 0.699054 -0.663057 3 6 0 -2.307000 -0.697691 -0.663665 4 1 0 -2.915623 -1.253476 -1.391369 5 6 0 -1.371090 -1.355463 0.133675 6 1 0 -1.213113 -2.441415 0.030082 7 6 0 -0.966000 -0.761651 1.438537 8 1 0 0.044606 -1.147067 1.744227 9 1 0 -1.693005 -1.131318 2.215107 10 6 0 -0.965275 0.760416 1.439163 11 1 0 -1.691613 1.130033 2.216368 12 1 0 0.045944 1.144661 1.744622 13 6 0 -1.370407 1.355575 0.134922 14 1 0 -1.211127 2.441359 0.031703 15 1 0 -0.066646 1.347077 -1.907753 16 6 0 0.291924 0.705065 -1.099686 17 6 0 0.291938 -0.705054 -1.099727 18 1 0 -0.066080 -1.346852 -1.908237 19 6 0 1.425107 -1.139842 -0.238513 20 8 0 1.886073 -2.218803 0.097714 21 8 0 2.077297 -0.000029 0.273929 22 6 0 1.425109 1.139831 -0.238382 23 8 0 1.886034 2.218799 0.097855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099491 0.000000 3 C 2.171117 1.396745 0.000000 4 H 2.509304 2.171110 1.099488 0.000000 5 C 3.394789 2.393951 1.394397 2.172957 0.000000 6 H 4.310804 3.396866 2.172199 2.516001 1.102262 7 C 3.983806 2.889215 2.494318 3.471496 1.489756 8 H 4.935349 3.838144 3.395575 4.313495 2.154414 9 H 4.493394 3.465630 2.975290 3.810038 2.118072 10 C 3.471641 2.494444 2.889323 3.983909 2.519112 11 H 3.810570 2.975742 3.466102 4.493893 3.258532 12 H 4.313528 3.395578 3.838027 4.935218 3.294503 13 C 2.172927 1.394363 2.393918 3.394761 2.711038 14 H 2.516007 2.172183 3.396779 4.310713 3.801558 15 H 2.896231 2.643216 3.278416 3.891811 3.629424 16 C 3.266658 2.634959 2.985338 3.769525 2.921057 17 C 3.769991 2.985732 2.635276 3.267150 2.170247 18 H 3.893263 3.279655 2.644257 2.897546 2.423331 19 C 5.089297 4.181795 3.782178 4.492652 2.829087 20 O 6.110319 5.164414 4.524969 5.119132 3.369831 21 O 5.410015 4.537093 4.537386 5.410508 3.707862 22 C 4.491713 3.781571 4.181624 5.089130 3.766118 23 O 5.117645 4.524024 5.164044 6.109860 4.835854 6 7 8 9 10 6 H 0.000000 7 C 2.205995 0.000000 8 H 2.489074 1.123973 0.000000 9 H 2.592487 1.126167 1.800352 0.000000 10 C 3.506944 1.522067 2.179773 2.170331 0.000000 11 H 4.214742 2.170255 2.902164 2.261352 1.126158 12 H 4.169510 2.179850 2.291728 2.902651 1.124061 13 C 3.801692 2.519048 3.294744 3.258201 1.489762 14 H 4.882775 3.506928 4.169701 4.214675 2.206118 15 H 4.407070 4.056258 4.423809 5.077939 3.514762 16 C 3.666313 3.190017 3.402852 4.277863 2.833614 17 C 2.560586 2.833442 2.888706 3.887136 3.189694 18 H 2.504164 3.514714 3.659599 4.437941 4.056380 19 C 2.954055 2.944981 2.416008 3.967739 3.484178 20 O 3.107908 3.472091 2.692699 4.298347 4.336521 21 O 4.104465 3.346347 2.758497 4.388983 3.345638 22 C 4.456188 3.484981 3.326624 4.571692 2.944834 23 O 5.597044 4.337581 4.174979 5.339997 3.472168 11 12 13 14 15 11 H 0.000000 12 H 1.800518 0.000000 13 C 2.118126 2.154453 0.000000 14 H 2.592913 2.489125 1.102249 0.000000 15 H 4.438017 3.659712 2.423301 2.503753 0.000000 16 C 3.887317 2.888570 2.170430 2.560063 1.092577 17 C 4.277675 3.401804 2.921291 3.665958 2.234442 18 H 5.078355 4.423072 3.630273 4.407386 2.693930 19 C 4.570855 3.324735 3.765828 4.455081 3.346110 20 O 5.338843 4.172681 4.835517 5.595902 4.533268 21 O 4.388028 2.756746 3.707243 4.102777 3.342294 22 C 3.967347 2.415455 2.828571 2.952399 2.248351 23 O 4.298031 2.692869 3.369116 3.105852 2.931778 16 17 18 19 20 16 C 0.000000 17 C 1.410119 0.000000 18 H 2.234343 1.092599 0.000000 19 C 2.330108 1.488221 2.248215 0.000000 20 O 3.538938 2.503312 2.931730 1.220531 0.000000 21 O 2.360410 2.360402 3.342132 1.409653 2.233960 22 C 1.488279 2.330148 3.345991 2.279673 3.406739 23 O 2.503334 3.538963 4.533103 3.406768 4.437602 21 22 23 21 O 0.000000 22 C 1.409643 0.000000 23 O 2.234006 1.220524 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): 1.2201222 0.8808366 0.6753797 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 470.5596469337 Hartrees. Integral buffers will 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) = -0.504197708413E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-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=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.43D-04 Max=6.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.27D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.39D-06 Max=9.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.68D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.05D-07 Max=5.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=7.64D-08 Max=1.12D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=2.49D-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 -- -1.55555 -1.45667 -1.44458 -1.36912 -1.23236 Alpha occ. eigenvalues -- -1.19014 -1.18109 -0.97163 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57027 Alpha occ. eigenvalues -- -0.55533 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48018 -0.46965 -0.45537 -0.45531 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05259 0.06311 Alpha virt. eigenvalues -- 0.06701 0.09314 0.10606 0.11564 0.11889 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14672 0.14740 0.15450 0.15535 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.859926 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148953 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148979 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859930 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080714 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861907 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.151513 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892529 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897115 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151503 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897086 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892510 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.080708 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861880 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.829368 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205239 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205129 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829388 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 H 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677294 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263234 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264545 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.677299 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263253 Mulliken charges: 1 1 H 0.140074 2 C -0.148953 3 C -0.148979 4 H 0.140070 5 C -0.080714 6 H 0.138093 7 C -0.151513 8 H 0.107471 9 H 0.102885 10 C -0.151503 11 H 0.102914 12 H 0.107490 13 C -0.080708 14 H 0.138120 15 H 0.170632 16 C -0.205239 17 C -0.205129 18 H 0.170612 19 C 0.322706 20 O -0.263234 21 O -0.264545 22 C 0.322701 23 O -0.263253 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.008879 3 C -0.008910 5 C 0.057379 7 C 0.058843 10 C 0.058902 13 C 0.057412 16 C -0.034607 17 C -0.034517 19 C 0.322706 20 O -0.263234 21 O -0.264545 22 C 0.322701 23 O -0.263253 APT charges: 1 1 H 0.140074 2 C -0.148953 3 C -0.148979 4 H 0.140070 5 C -0.080714 6 H 0.138093 7 C -0.151513 8 H 0.107471 9 H 0.102885 10 C -0.151503 11 H 0.102914 12 H 0.107490 13 C -0.080708 14 H 0.138120 15 H 0.170632 16 C -0.205239 17 C -0.205129 18 H 0.170612 19 C 0.322706 20 O -0.263234 21 O -0.264545 22 C 0.322701 23 O -0.263253 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.008879 3 C -0.008910 5 C 0.057379 7 C 0.058843 10 C 0.058902 13 C 0.057412 16 C -0.034607 17 C -0.034517 19 C 0.322706 20 O -0.263234 21 O -0.264545 22 C 0.322701 23 O -0.263253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2719 Y= 0.0001 Z= -1.7783 Tot= 5.5637 N-N= 4.705596469337D+02 E-N=-8.432707990977D+02 KE=-4.715043914625D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.619 0.001 117.866 8.107 0.011 51.669 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005043 0.000000877 0.000005580 2 6 -0.000004108 0.000000986 0.000000581 3 6 0.000014568 -0.000017520 -0.000007320 4 1 -0.000002850 -0.000001736 0.000002966 5 6 -0.000029666 0.000003033 0.000007810 6 1 0.000022596 0.000013869 -0.000018421 7 6 -0.000009299 -0.000004383 0.000015065 8 1 0.000028725 -0.000014077 0.000010993 9 1 -0.000007663 0.000013389 0.000000705 10 6 -0.000003673 0.000011875 -0.000002434 11 1 0.000001893 0.000000053 0.000001351 12 1 -0.000029679 -0.000001892 0.000008737 13 6 0.000033135 -0.000002659 -0.000012590 14 1 -0.000009045 0.000003780 0.000016105 15 1 0.000020337 -0.000006774 -0.000006740 16 6 0.000048467 0.000014630 0.000056221 17 6 0.000000832 -0.000000403 -0.000020103 18 1 -0.000001620 0.000000816 0.000011201 19 6 -0.000011058 0.000024332 0.000000448 20 8 -0.000001133 0.000001709 -0.000000663 21 8 -0.000018178 0.000006581 -0.000015997 22 6 -0.000042722 -0.000053961 -0.000063757 23 8 0.000005185 0.000007475 0.000010262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063757 RMS 0.000018736 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 0.2654 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 1 0 -2.970167 1.253032 -1.391922 2 6 0 -2.368727 0.703951 -0.652897 3 6 0 -2.369135 -0.702605 -0.653508 4 1 0 -2.970974 -1.250688 -1.392943 5 6 0 -1.452802 -1.359397 0.149620 6 1 0 -1.279933 -2.442418 0.040406 7 6 0 -1.030686 -0.761590 1.446038 8 1 0 -0.019423 -1.147723 1.747736 9 1 0 -1.754441 -1.129957 2.227031 10 6 0 -1.029962 0.760341 1.446665 11 1 0 -1.753052 1.128652 2.228285 12 1 0 -0.018089 1.145307 1.748135 13 6 0 -1.452104 1.359497 0.150868 14 1 0 -1.277936 2.442337 0.042025 15 1 0 -0.146466 1.353207 -1.888894 16 6 0 0.240055 0.698445 -1.104173 17 6 0 0.240080 -0.698442 -1.104211 18 1 0 -0.145920 -1.353013 -1.889376 19 6 0 1.361132 -1.139861 -0.230339 20 8 0 1.820833 -2.219020 0.105496 21 8 0 2.012994 -0.000035 0.283006 22 6 0 1.361130 1.139838 -0.230204 23 8 0 1.820793 2.219003 0.105636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099716 0.000000 3 C 2.175088 1.406556 0.000000 4 H 2.503720 2.175082 1.099713 0.000000 5 C 3.391685 2.395904 1.384217 2.167063 0.000000 6 H 4.308690 3.400851 2.166756 2.516809 1.102156 7 C 3.984258 2.888546 2.490586 3.473290 1.488709 8 H 4.932339 3.835488 3.388989 4.311161 2.157164 9 H 4.500383 3.469086 2.976237 3.820830 2.111698 10 C 3.473430 2.490710 2.888654 3.984361 2.520795 11 H 3.821353 2.976683 3.469552 4.500876 3.255977 12 H 4.311186 3.388990 3.835372 4.932209 3.299574 13 C 2.167037 1.384188 2.395877 3.391663 2.718894 14 H 2.516803 2.166732 3.400756 4.308589 3.807274 15 H 2.868850 2.624436 3.269984 3.873510 3.635969 16 C 3.270457 2.647531 2.995649 3.767388 2.944906 17 C 3.767853 2.996042 2.647859 3.270964 2.207895 18 H 3.874958 3.271216 2.625469 2.870165 2.421876 19 C 5.082850 4.182111 3.779572 4.486766 2.847945 20 O 6.103367 5.164430 4.520115 5.113159 3.384906 21 O 5.404392 4.535526 4.535826 5.404893 3.725238 22 C 4.485815 3.778955 4.181945 5.082686 3.782678 23 O 5.111661 4.519163 5.164067 6.102911 4.850083 6 7 8 9 10 6 H 0.000000 7 C 2.205246 0.000000 8 H 2.485980 1.123732 0.000000 9 H 2.594041 1.126705 1.800091 0.000000 10 C 3.506810 1.521932 2.180032 2.169577 0.000000 11 H 4.214642 2.169502 2.901428 2.258610 1.126695 12 H 4.168976 2.180108 2.293030 2.901911 1.123819 13 C 3.807414 2.520728 3.299805 3.255647 1.488718 14 H 4.884756 3.506784 4.169153 4.214569 2.205361 15 H 4.406100 4.046725 4.415412 5.068780 3.501144 16 C 3.672253 3.201572 3.407205 4.291618 2.850184 17 C 2.581093 2.850019 2.898757 3.906596 3.201253 18 H 2.489346 3.501082 3.645096 4.425144 4.046846 19 C 2.957226 2.945187 2.412214 3.968068 3.484314 20 O 3.109484 3.471645 2.689084 4.297622 4.336169 21 O 4.107001 3.346132 2.755601 4.387428 3.345423 22 C 4.458812 3.485112 3.324321 4.571297 2.945035 23 O 5.598893 4.337229 4.173456 5.338366 3.471723 11 12 13 14 15 11 H 0.000000 12 H 1.800255 0.000000 13 C 2.111758 2.157206 0.000000 14 H 2.594463 2.486023 1.102145 0.000000 15 H 4.425235 3.645227 2.421850 2.488950 0.000000 16 C 3.906767 2.898617 2.208058 2.580547 1.092657 17 C 4.291431 3.406161 2.945136 3.671883 2.230339 18 H 5.069188 4.414682 3.636814 4.406410 2.706220 19 C 4.570463 3.322439 3.782381 4.457691 3.352469 20 O 5.337209 4.171162 4.849738 5.597736 4.539677 21 O 4.386473 2.753853 3.724606 4.105298 3.348385 22 C 3.967673 2.411659 2.847412 2.955551 2.251583 23 O 4.297311 2.689259 3.384177 3.107418 2.932211 16 17 18 19 20 16 C 0.000000 17 C 1.396887 0.000000 18 H 2.230246 1.092677 0.000000 19 C 2.323741 1.488375 2.251453 0.000000 20 O 3.531821 2.504861 2.932166 1.220120 0.000000 21 O 2.357001 2.356983 3.348238 1.409841 2.234353 22 C 1.488442 2.323772 3.352366 2.279700 3.406751 23 O 2.504889 3.531837 4.539529 3.406778 4.438023 21 22 23 21 O 0.000000 22 C 1.409830 0.000000 23 O 2.234397 1.220113 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): 1.2176573 0.8785158 0.6743149 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 470.3344575206 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.122743 -0.000013 0.014691 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.512094594928E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.34D-04 Max=6.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.23D-04 Max=1.83D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.64D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.61D-06 Max=7.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.34D-06 Max=1.47D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.48D-07 Max=4.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=6.65D-08 Max=8.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.40D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=2.55D-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 1 0.000430632 -0.000153821 -0.000302450 2 6 0.000910838 0.002066246 0.000803593 3 6 0.000925720 -0.002083890 0.000794282 4 1 0.000432534 0.000153084 -0.000304917 5 6 -0.007866033 -0.002282446 0.004346428 6 1 -0.000167370 -0.000005803 0.000165552 7 6 -0.000035462 -0.000005846 -0.000028551 8 1 0.000058338 -0.000039081 -0.000212466 9 1 0.000184095 0.000090050 0.000207081 10 6 -0.000030576 0.000012977 -0.000045948 11 1 0.000193479 -0.000076977 0.000207445 12 1 -0.000000278 0.000023272 -0.000214521 13 6 -0.007795110 0.002282627 0.004326772 14 1 -0.000198584 0.000022958 0.000200008 15 1 -0.000446977 -0.000019489 0.000721415 16 6 0.006292250 -0.001917402 -0.006389589 17 6 0.006250516 0.001933299 -0.006465964 18 1 -0.000469762 0.000013085 0.000740205 19 6 0.000747251 -0.000000412 0.000211041 20 8 -0.000275616 -0.000107661 0.000036303 21 8 0.000416310 0.000007158 0.001008804 22 6 0.000713394 -0.000028799 0.000148662 23 8 -0.000269588 0.000116872 0.000046815 ------------------------------------------------------------------- Cartesian Forces: Max 0.007866033 RMS 0.002271315 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 = 0.000012369 at pt 1 Maximum DWI gradient std dev = 0.028546870 at pt 22 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 0.26531 # 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 1 0 -2.960951 1.250393 -1.400718 2 6 0 -2.366506 0.708353 -0.650912 3 6 0 -2.366904 -0.707027 -0.651550 4 1 0 -2.961672 -1.248058 -1.401828 5 6 0 -1.469401 -1.363779 0.158362 6 1 0 -1.284580 -2.444170 0.044866 7 6 0 -1.030767 -0.761565 1.446083 8 1 0 -0.018310 -1.148266 1.742459 9 1 0 -1.749961 -1.128252 2.232678 10 6 0 -1.030081 0.760303 1.446677 11 1 0 -1.748616 1.127040 2.233845 12 1 0 -0.017162 1.145856 1.742978 13 6 0 -1.468620 1.363884 0.159563 14 1 0 -1.283094 2.444241 0.046935 15 1 0 -0.160210 1.358482 -1.877973 16 6 0 0.253318 0.693197 -1.116889 17 6 0 0.253322 -0.693168 -1.116977 18 1 0 -0.160029 -1.358368 -1.878252 19 6 0 1.362726 -1.139797 -0.230204 20 8 0 1.820454 -2.219285 0.105637 21 8 0 2.013638 -0.000029 0.284676 22 6 0 1.362729 1.139769 -0.230122 23 8 0 1.820417 2.219256 0.105783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099719 0.000000 3 C 2.178448 1.415381 0.000000 4 H 2.498451 2.178450 1.099718 0.000000 5 C 3.389594 2.398636 1.375788 2.162049 0.000000 6 H 4.306939 3.404860 2.161963 2.517189 1.101945 7 C 3.984704 2.888295 2.487630 3.475006 1.487713 8 H 4.928718 3.832660 3.382582 4.308117 2.159045 9 H 4.508439 3.473952 2.979400 3.833045 2.106413 10 C 3.475070 2.487692 2.888375 3.984788 2.522793 11 H 3.833409 2.979750 3.474419 4.508959 3.254193 12 H 4.308091 3.382534 3.832523 4.928566 3.304282 13 C 2.162039 1.375787 2.398644 3.389600 2.727664 14 H 2.517177 2.161962 3.404852 4.306926 3.814203 15 H 2.843169 2.606931 3.261893 3.856028 3.642986 16 C 3.274531 2.660985 3.007114 3.766407 2.970720 17 C 3.766894 3.007487 2.661278 3.274939 2.245882 18 H 3.857309 3.262858 2.607555 2.844003 2.421215 19 C 5.077134 4.183279 3.778222 4.481611 2.867420 20 O 6.096688 5.164694 4.515997 5.107295 3.399679 21 O 5.399134 4.534622 4.534922 5.399591 3.742637 22 C 4.480709 3.777616 4.183112 5.076914 3.799952 23 O 5.105852 4.515057 5.164334 6.096190 4.864547 6 7 8 9 10 6 H 0.000000 7 C 2.204312 0.000000 8 H 2.482867 1.123586 0.000000 9 H 2.595138 1.127134 1.799814 0.000000 10 C 3.506920 1.521868 2.180321 2.168563 0.000000 11 H 4.214320 2.168572 2.900420 2.255293 1.127130 12 H 4.168719 2.180321 2.294122 2.900684 1.123588 13 C 3.814224 2.522773 3.304521 3.253876 1.487713 14 H 4.888412 3.506919 4.169003 4.214042 2.204301 15 H 4.407004 4.037552 4.405843 5.060496 3.488236 16 C 3.682102 3.214659 3.411838 4.307018 2.867662 17 C 2.604041 2.867550 2.908139 3.927166 3.214346 18 H 2.478299 3.487917 3.629569 4.413682 4.037438 19 C 2.963998 2.946491 2.408056 3.969225 3.485374 20 O 3.113760 3.471484 2.684645 4.296803 4.336113 21 O 4.112126 3.346223 2.751798 4.385462 3.345531 22 C 4.464133 3.486196 3.321664 4.571449 2.946385 23 O 5.602880 4.337160 4.171311 5.336394 3.471582 11 12 13 14 15 11 H 0.000000 12 H 1.799788 0.000000 13 C 2.106452 2.159043 0.000000 14 H 2.595054 2.482932 1.101942 0.000000 15 H 4.414029 3.630008 2.421471 2.478914 0.000000 16 C 3.927261 2.908074 2.245934 2.604075 1.092181 17 C 4.306846 3.410940 2.970876 3.682201 2.226969 18 H 5.060653 4.405094 3.643591 4.407659 2.716850 19 C 4.570617 3.319902 3.799586 4.463463 3.357957 20 O 5.335299 4.169160 4.864156 5.602137 4.545125 21 O 4.384530 2.750245 3.741929 4.110891 3.353837 22 C 3.968849 2.407749 2.866813 2.962903 2.254461 23 O 4.296462 2.685012 3.398870 3.112213 2.932423 16 17 18 19 20 16 C 0.000000 17 C 1.386365 0.000000 18 H 2.226982 1.092195 0.000000 19 C 2.318806 1.488832 2.254466 0.000000 20 O 3.526052 2.505937 2.932458 1.219672 0.000000 21 O 2.354501 2.354525 3.353829 1.409915 2.234832 22 C 1.488817 2.318827 3.357948 2.279566 3.406684 23 O 2.505910 3.526066 4.545102 3.406700 4.438542 21 22 23 21 O 0.000000 22 C 1.409908 0.000000 23 O 2.234853 1.219673 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): 1.2147578 0.8758620 0.6730627 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 470.0595036079 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000082 0.000002 0.000139 Rot= 1.000000 -0.000001 -0.000025 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) = -0.531878705953E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.42D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.22D-04 Max=6.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.72D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.43D-05 Max=3.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.86D-06 Max=6.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.09D-06 Max=1.24D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.83D-07 Max=3.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=5.20D-08 Max=5.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.20D-09 Max=2.32D-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 1 0.000640868 -0.000207654 -0.000525160 2 6 0.001240821 0.002698851 0.001123909 3 6 0.001238692 -0.002702746 0.001116977 4 1 0.000643282 0.000208121 -0.000526359 5 6 -0.012409803 -0.003686105 0.007112028 6 1 -0.000425931 -0.000131756 0.000375317 7 6 -0.000228769 -0.000007941 0.000118539 8 1 0.000063078 -0.000030977 -0.000398395 9 1 0.000346796 0.000122279 0.000401828 10 6 -0.000234540 0.000005233 0.000114121 11 1 0.000343516 -0.000123551 0.000399510 12 1 0.000062579 0.000032140 -0.000396909 13 6 -0.012396649 0.003681624 0.007106756 14 1 -0.000428403 0.000136569 0.000376618 15 1 -0.000722259 0.000113035 0.000911499 16 6 0.010089620 -0.002827574 -0.010215583 17 6 0.010090179 0.002828356 -0.010216782 18 1 -0.000722201 -0.000108076 0.000919248 19 6 0.001491056 0.000068954 -0.000046630 20 8 -0.000437392 -0.000298250 0.000187014 21 8 0.000694034 0.000000039 0.001921504 22 6 0.001494639 -0.000067860 -0.000047772 23 8 -0.000433212 0.000297288 0.000188722 ------------------------------------------------------------------- Cartesian Forces: Max 0.012409803 RMS 0.003610859 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 = 0.000013813 at pt 19 Maximum DWI gradient std dev = 0.022472212 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26521 NET REACTION COORDINATE UP TO THIS POINT = 0.53052 # 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 1 0 -2.951778 1.247788 -1.409452 2 6 0 -2.364794 0.711968 -0.649350 3 6 0 -2.365194 -0.710645 -0.649995 4 1 0 -2.952474 -1.245449 -1.410581 5 6 0 -1.485748 -1.368428 0.167523 6 1 0 -1.292371 -2.446873 0.051361 7 6 0 -1.031175 -0.761561 1.446396 8 1 0 -0.017043 -1.148600 1.736084 9 1 0 -1.744417 -1.126536 2.239688 10 6 0 -1.030495 0.760296 1.446986 11 1 0 -1.743105 1.125303 2.240826 12 1 0 -0.015912 1.146203 1.736619 13 6 0 -1.484952 1.368533 0.168721 14 1 0 -1.290909 2.446956 0.053445 15 1 0 -0.172509 1.363278 -1.867913 16 6 0 0.266649 0.689059 -1.129975 17 6 0 0.266656 -0.689025 -1.130059 18 1 0 -0.172356 -1.363160 -1.868162 19 6 0 1.364910 -1.139671 -0.230555 20 8 0 1.820029 -2.219630 0.105895 21 8 0 2.014291 -0.000029 0.286703 22 6 0 1.364915 1.139645 -0.230472 23 8 0 1.819996 2.219600 0.106042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099731 0.000000 3 C 2.180898 1.422613 0.000000 4 H 2.493237 2.180899 1.099729 0.000000 5 C 3.388315 2.401676 1.369101 2.157967 0.000000 6 H 4.305592 3.408719 2.158087 2.517268 1.101786 7 C 3.985231 2.888248 2.485368 3.476760 1.486755 8 H 4.924403 3.829353 3.376240 4.304375 2.160048 9 H 4.517893 3.480158 2.984727 3.846818 2.102210 10 C 3.476811 2.485420 2.888324 3.985311 2.525024 11 H 3.847132 2.985039 3.480596 4.518387 3.253231 12 H 4.304346 3.376190 3.829222 4.924253 3.308452 13 C 2.157959 1.369102 2.401687 3.388321 2.736961 14 H 2.517252 2.158086 3.408719 4.305581 3.822059 15 H 2.819195 2.591374 3.254589 3.839637 3.651002 16 C 3.278499 2.675074 3.019297 3.766141 2.997941 17 C 3.766646 3.019668 2.675363 3.278887 2.283907 18 H 3.840917 3.255525 2.591958 2.819981 2.422610 19 C 5.071839 4.185051 3.778051 4.476992 2.887395 20 O 6.090106 5.165017 4.512703 5.101520 3.414162 21 O 5.394055 4.534261 4.534563 5.394497 3.759919 22 C 4.476106 3.777446 4.184888 5.071606 3.817737 23 O 5.100095 4.511767 5.164663 6.089596 4.879105 6 7 8 9 10 6 H 0.000000 7 C 2.203321 0.000000 8 H 2.479973 1.123470 0.000000 9 H 2.595459 1.127489 1.799424 0.000000 10 C 3.507461 1.521857 2.180493 2.167532 0.000000 11 H 4.213949 2.167537 2.899085 2.251840 1.127486 12 H 4.168890 2.180494 2.294804 2.899337 1.123473 13 C 3.822066 2.525008 3.308678 3.252936 1.486756 14 H 4.893830 3.507471 4.169177 4.213689 2.203314 15 H 4.410777 4.029503 4.395737 5.053954 3.476821 16 C 3.695967 3.228984 3.416397 4.323818 2.885894 17 C 2.629896 2.885784 2.916585 3.948547 3.228667 18 H 2.472537 3.476462 3.613966 4.404747 4.029351 19 C 2.974793 2.948959 2.403652 3.971169 3.487404 20 O 3.121161 3.471639 2.679450 4.295719 4.336354 21 O 4.120248 3.346593 2.747041 4.383041 3.345904 22 C 4.472551 3.488226 3.318617 4.572222 2.948858 23 O 5.609437 4.337401 4.168516 5.334239 3.471743 11 12 13 14 15 11 H 0.000000 12 H 1.799405 0.000000 13 C 2.102242 2.160050 0.000000 14 H 2.595358 2.480051 1.101788 0.000000 15 H 4.405127 3.614457 2.422894 2.473216 0.000000 16 C 3.948635 2.916536 2.283945 2.629957 1.091780 17 C 4.323631 3.415515 2.998083 3.696088 2.224689 18 H 5.054056 4.394977 3.651568 4.411430 2.726438 19 C 4.571388 3.316876 3.817358 4.471904 3.362938 20 O 5.333144 4.166386 4.878705 5.608717 4.550093 21 O 4.382122 2.745510 3.759200 4.119040 3.359028 22 C 3.970807 2.403367 2.886779 2.973731 2.257188 23 O 4.295402 2.679835 3.413345 3.119645 2.932552 16 17 18 19 20 16 C 0.000000 17 C 1.378083 0.000000 18 H 2.224690 1.091782 0.000000 19 C 2.315035 1.489413 2.257187 0.000000 20 O 3.521482 2.506651 2.932582 1.219279 0.000000 21 O 2.352886 2.352903 3.359017 1.409977 2.235409 22 C 1.489403 2.315051 3.362925 2.279316 3.406611 23 O 2.506627 3.521492 4.550068 3.406626 4.439230 21 22 23 21 O 0.000000 22 C 1.409970 0.000000 23 O 2.235429 1.219279 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): 1.2114988 0.8729048 0.6716603 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 469.7384183476 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000084 0.000000 0.000161 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.557842583925E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.11D-04 Max=1.58D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.25D-05 Max=3.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.28D-06 Max=6.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.55D-07 Max=1.03D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.43D-07 Max=2.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=4.05D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.61D-09 Max=9.88D-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 1 0.000708816 -0.000218824 -0.000600724 2 6 0.001098074 0.002539710 0.001015602 3 6 0.001096754 -0.002542774 0.001010769 4 1 0.000710393 0.000219101 -0.000601755 5 6 -0.014233756 -0.004337108 0.008486699 6 1 -0.000719531 -0.000240827 0.000576117 7 6 -0.000570389 -0.000032234 0.000447400 8 1 0.000086065 -0.000019023 -0.000535441 9 1 0.000477278 0.000144500 0.000569005 10 6 -0.000576048 0.000030330 0.000444228 11 1 0.000475028 -0.000145834 0.000567166 12 1 0.000084696 0.000020024 -0.000534201 13 6 -0.014220464 0.004336084 0.008484089 14 1 -0.000720760 0.000241242 0.000577105 15 1 -0.000705153 0.000143284 0.000884339 16 6 0.011753456 -0.002548111 -0.011957831 17 6 0.011756268 0.002552935 -0.011954916 18 1 -0.000707262 -0.000143275 0.000886548 19 6 0.002268233 0.000161864 -0.000587402 20 8 -0.000550509 -0.000450118 0.000380141 21 8 0.000766287 0.000000267 0.002649477 22 6 0.002268887 -0.000160535 -0.000587973 23 8 -0.000546366 0.000449321 0.000381559 ------------------------------------------------------------------- Cartesian Forces: Max 0.014233756 RMS 0.004184275 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 = 0.000010290 at pt 45 Maximum DWI gradient std dev = 0.014087956 at pt 25 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 0.79574 # 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 1 0 -2.942941 1.245328 -1.417812 2 6 0 -2.363540 0.714823 -0.648186 3 6 0 -2.363941 -0.713504 -0.648836 4 1 0 -2.943620 -1.242986 -1.418954 5 6 0 -1.501838 -1.373163 0.177001 6 1 0 -1.303498 -2.450487 0.059919 7 6 0 -1.031973 -0.761585 1.447093 8 1 0 -0.015616 -1.148713 1.728626 9 1 0 -1.737813 -1.124813 2.248155 10 6 0 -1.031299 0.760319 1.447680 11 1 0 -1.736527 1.123561 2.249270 12 1 0 -0.014504 1.146329 1.729175 13 6 0 -1.501029 1.373267 0.178197 14 1 0 -1.302045 2.450572 0.062012 15 1 0 -0.182441 1.367440 -1.859445 16 6 0 0.279992 0.685956 -1.143256 17 6 0 0.280003 -0.685917 -1.143335 18 1 0 -0.182315 -1.367327 -1.859672 19 6 0 1.367775 -1.139474 -0.231553 20 8 0 1.819554 -2.220043 0.106292 21 8 0 2.014897 -0.000029 0.289102 22 6 0 1.367781 1.139449 -0.231471 23 8 0 1.819525 2.220012 0.106440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099757 0.000000 3 C 2.182564 1.428327 0.000000 4 H 2.488314 2.182566 1.099755 0.000000 5 C 3.387728 2.404818 1.363957 2.154705 0.000000 6 H 4.304708 3.412373 2.154990 2.516968 1.101669 7 C 3.985873 2.888433 2.483822 3.478559 1.485912 8 H 4.919424 3.825539 3.369920 4.299925 2.160271 9 H 4.528710 3.487776 2.992284 3.862075 2.099295 10 C 3.478600 2.483866 2.888506 3.985950 2.527405 11 H 3.862351 2.992568 3.488191 4.529182 3.253154 12 H 4.299892 3.369869 3.825411 4.919275 3.311986 13 C 2.154698 1.363958 2.404831 3.387734 2.746430 14 H 2.516949 2.154989 3.412375 4.304695 3.830677 15 H 2.798270 2.578808 3.248822 3.825241 3.660441 16 C 3.282617 2.689645 3.032049 3.766763 3.026213 17 C 3.767281 3.032418 2.689931 3.282992 2.321756 18 H 3.826521 3.249737 2.579361 2.799018 2.426770 19 C 5.067225 4.187447 3.779059 4.473116 2.907956 20 O 6.083835 5.165361 4.510157 5.095964 3.428389 21 O 5.389306 4.534339 4.534644 5.389739 3.776968 22 C 4.472241 3.778454 4.187288 5.066981 3.835985 23 O 5.094550 4.509222 5.165012 6.083317 4.893602 6 7 8 9 10 6 H 0.000000 7 C 2.202355 0.000000 8 H 2.477466 1.123437 0.000000 9 H 2.595076 1.127761 1.799012 0.000000 10 C 3.508454 1.521904 2.180584 2.166482 0.000000 11 H 4.213620 2.166486 2.897556 2.248374 1.127758 12 H 4.169534 2.180585 2.295043 2.897796 1.123439 13 C 3.830679 2.527391 3.312199 3.252875 1.485913 14 H 4.901060 3.508467 4.169815 4.213370 2.202348 15 H 4.417838 4.023388 4.385558 5.050038 3.467886 16 C 3.713805 3.244462 3.420687 4.341899 2.904817 17 C 2.658759 2.904707 2.923992 3.970694 3.244143 18 H 2.472877 3.467498 3.598815 4.399163 4.023211 19 C 2.989885 2.952870 2.399200 3.974147 3.490643 20 O 3.131886 3.472183 2.673493 4.294411 4.336962 21 O 4.131466 3.347286 2.741293 4.380166 3.346601 22 C 4.484226 3.491465 3.315336 4.573854 2.952773 23 O 5.618630 4.338008 4.165038 5.331927 3.472294 11 12 13 14 15 11 H 0.000000 12 H 1.798994 0.000000 13 C 2.099323 2.160276 0.000000 14 H 2.594963 2.477548 1.101671 0.000000 15 H 4.399568 3.599346 2.427075 2.473597 0.000000 16 C 3.970778 2.923958 2.321781 2.658831 1.091418 17 C 4.341701 3.419821 3.026343 3.713933 2.223273 18 H 5.050099 4.384798 3.660979 4.418485 2.734767 19 C 4.573019 3.313615 3.835596 4.483587 3.367168 20 O 5.330831 4.162929 4.893191 5.617917 4.554354 21 O 4.379257 2.739784 3.776238 4.130268 3.363706 22 C 3.973796 2.398935 2.907330 2.988836 2.259528 23 O 4.294116 2.673897 3.427565 3.130388 2.932482 16 17 18 19 20 16 C 0.000000 17 C 1.371873 0.000000 18 H 2.223275 1.091419 0.000000 19 C 2.312286 1.490071 2.259529 0.000000 20 O 3.518018 2.507056 2.932511 1.218964 0.000000 21 O 2.352045 2.352058 3.363699 1.410029 2.236077 22 C 1.490064 2.312297 3.367159 2.278923 3.406519 23 O 2.507036 3.518024 4.554334 3.406533 4.440055 21 22 23 21 O 0.000000 22 C 1.410023 0.000000 23 O 2.236095 1.218964 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): 1.2079199 0.8696413 0.6701234 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 469.3718930769 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000085 0.000000 0.000184 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) = -0.585882881177E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.01D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.12D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.88D-06 Max=5.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.83D-07 Max=9.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.17D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 28 RMS=3.32D-08 Max=2.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.41D-09 Max=7.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000682438 -0.000202383 -0.000583114 2 6 0.000810543 0.002029035 0.000752472 3 6 0.000809276 -0.002030948 0.000749124 4 1 0.000683638 0.000202653 -0.000583800 5 6 -0.014350655 -0.004358210 0.008834069 6 1 -0.000993942 -0.000321138 0.000744814 7 6 -0.000949562 -0.000057370 0.000839584 8 1 0.000092874 0.000002809 -0.000624363 9 1 0.000568201 0.000140932 0.000681358 10 6 -0.000954802 0.000055624 0.000837429 11 1 0.000566304 -0.000142426 0.000679839 12 1 0.000091620 -0.000001785 -0.000623323 13 6 -0.014339248 0.004356932 0.008832948 14 1 -0.000994084 0.000321209 0.000745311 15 1 -0.000540865 0.000133097 0.000719761 16 6 0.011995842 -0.001907306 -0.012253167 17 6 0.011997657 0.001910850 -0.012250273 18 1 -0.000542324 -0.000133053 0.000721579 19 6 0.002946627 0.000225344 -0.001248924 20 8 -0.000610769 -0.000536537 0.000568911 21 8 0.000692206 0.000000432 0.003138468 22 6 0.002945895 -0.000223665 -0.001248857 23 8 -0.000606872 0.000535905 0.000570155 ------------------------------------------------------------------- Cartesian Forces: Max 0.014350655 RMS 0.004267799 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= -0.0029971820 Current lowest Hessian eigenvalue = 0.0000004672 Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006458 at pt 45 Maximum DWI gradient std dev = 0.010411804 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26521 NET REACTION COORDINATE UP TO THIS POINT = 1.06096 # 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 1 0 -2.934653 1.243091 -1.425582 2 6 0 -2.362647 0.717022 -0.647367 3 6 0 -2.363049 -0.715704 -0.648020 4 1 0 -2.935319 -1.240746 -1.426732 5 6 0 -1.517650 -1.377776 0.186645 6 1 0 -1.318085 -2.454904 0.070549 7 6 0 -1.033199 -0.761631 1.448223 8 1 0 -0.014115 -1.148551 1.720182 9 1 0 -1.730251 -1.123265 2.257909 10 6 0 -1.032531 0.760362 1.448808 11 1 0 -1.728987 1.121993 2.259005 12 1 0 -0.013020 1.146180 1.720743 13 6 0 -1.516828 1.377879 0.187840 14 1 0 -1.316631 2.454988 0.072647 15 1 0 -0.189671 1.370940 -1.852952 16 6 0 0.293264 0.683681 -1.156556 17 6 0 0.293276 -0.683638 -1.156632 18 1 0 -0.189565 -1.370829 -1.853162 19 6 0 1.371355 -1.139223 -0.233291 20 8 0 1.819045 -2.220505 0.106837 21 8 0 2.015415 -0.000029 0.291839 22 6 0 1.371359 1.139200 -0.233209 23 8 0 1.819019 2.220474 0.106986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099799 0.000000 3 C 2.183623 1.432727 0.000000 4 H 2.483837 2.183625 1.099797 0.000000 5 C 3.387642 2.407857 1.360039 2.152104 0.000000 6 H 4.304284 3.415790 2.152465 2.516243 1.101593 7 C 3.986626 2.888831 2.482911 3.480371 1.485229 8 H 4.913788 3.821158 3.363514 4.294764 2.159836 9 H 4.540741 3.496743 3.001827 3.878476 2.097643 10 C 3.480404 2.482949 2.888899 3.986699 2.529828 11 H 3.878721 3.002087 3.497136 4.541192 3.253949 12 H 4.294728 3.363461 3.821033 4.913639 3.314773 13 C 2.152098 1.360041 2.407871 3.387647 2.755655 14 H 2.516223 2.152463 3.415793 4.304270 3.839725 15 H 2.780992 2.569604 3.244922 3.813285 3.671365 16 C 3.287060 2.704486 3.045142 3.768310 3.055029 17 C 3.768838 3.045509 2.704770 3.287423 2.359168 18 H 3.814566 3.245820 2.570134 2.781714 2.434065 19 C 5.063465 4.190450 3.781156 4.470129 2.929095 20 O 6.078030 5.165698 4.508231 5.090751 3.442396 21 O 5.384984 4.534721 4.535028 5.385410 3.793652 22 C 4.469260 3.780550 4.190292 5.063212 3.854584 23 O 5.089345 4.507299 5.165353 6.077505 4.907862 6 7 8 9 10 6 H 0.000000 7 C 2.201435 0.000000 8 H 2.475516 1.123477 0.000000 9 H 2.593778 1.127942 1.798586 0.000000 10 C 3.509854 1.521993 2.180542 2.165528 0.000000 11 H 4.213356 2.165531 2.895943 2.245259 1.127939 12 H 4.170628 2.180544 2.294731 2.896172 1.123480 13 C 3.839723 2.529814 3.314976 3.253683 1.485230 14 H 4.909892 3.509868 4.170900 4.213116 2.201428 15 H 4.428346 4.019596 4.375607 5.049121 3.461912 16 C 3.735364 3.260874 3.424496 4.360990 2.924300 17 C 2.690695 2.924190 2.930305 3.993372 3.260554 18 H 2.479806 3.461500 3.584546 4.397261 4.019399 19 C 3.009389 2.958369 2.394926 3.978227 3.495218 20 O 3.146084 3.473173 2.666916 4.292848 4.337965 21 O 4.145793 3.348329 2.734640 4.376883 3.347648 22 C 4.499218 3.496037 3.311960 4.576505 2.958274 23 O 5.630445 4.339011 4.160903 5.329576 3.473290 11 12 13 14 15 11 H 0.000000 12 H 1.798570 0.000000 13 C 2.097668 2.159842 0.000000 14 H 2.593660 2.475601 1.101596 0.000000 15 H 4.397688 3.585111 2.434385 2.480551 0.000000 16 C 3.993453 2.930284 2.359183 2.690767 1.091109 17 C 4.360782 3.423644 3.055149 3.735492 2.222474 18 H 5.049148 4.374848 3.671881 4.428983 2.741769 19 C 4.575670 3.310258 3.854186 4.498579 3.370611 20 O 5.328475 4.158813 4.907441 5.629731 4.557871 21 O 4.375982 2.733150 3.792913 4.144596 3.367802 22 C 3.977885 2.394678 2.928460 3.008344 2.261435 23 O 4.292574 2.667337 3.441566 3.144594 2.932218 16 17 18 19 20 16 C 0.000000 17 C 1.367319 0.000000 18 H 2.222475 1.091110 0.000000 19 C 2.310341 1.490762 2.261436 0.000000 20 O 3.515461 2.507247 2.932244 1.218723 0.000000 21 O 2.351831 2.351840 3.367797 1.410085 2.236806 22 C 1.490757 2.310349 3.370605 2.278424 3.406417 23 O 2.507229 3.515464 4.557855 3.406429 4.440980 21 22 23 21 O 0.000000 22 C 1.410080 0.000000 23 O 2.236823 1.218723 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): 1.2041055 0.8660989 0.6684773 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 468.9664802142 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000091 0.000000 0.000202 Rot= 1.000000 0.000000 -0.000045 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) = -0.613610980641E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.31D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=5.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.03D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.62D-06 Max=5.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.33D-07 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.42D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.88D-08 Max=2.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.16D-09 Max=5.00D-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 1 0.000603815 -0.000171367 -0.000513855 2 6 0.000549130 0.001488584 0.000484929 3 6 0.000548013 -0.001489612 0.000482891 4 1 0.000604702 0.000171605 -0.000514282 5 6 -0.013594083 -0.003968391 0.008550725 6 1 -0.001204160 -0.000361458 0.000862448 7 6 -0.001292780 -0.000071794 0.001202155 8 1 0.000083926 0.000026971 -0.000665458 9 1 0.000613669 0.000117324 0.000731654 10 6 -0.001297638 0.000070037 0.001200667 11 1 0.000612041 -0.000118879 0.000730388 12 1 0.000082764 -0.000025977 -0.000664568 13 6 -0.013584399 0.003967123 0.008550261 14 1 -0.001203791 0.000361377 0.000862767 15 1 -0.000331133 0.000105795 0.000507116 16 6 0.011464489 -0.001313859 -0.011690357 17 6 0.011465464 0.001316483 -0.011687749 18 1 -0.000332275 -0.000105814 0.000508582 19 6 0.003450533 0.000249498 -0.001865712 20 8 -0.000614288 -0.000555290 0.000714605 21 8 0.000537641 0.000000571 0.003362523 22 6 0.003449184 -0.000247705 -0.001865464 23 8 -0.000610823 0.000554779 0.000715734 ------------------------------------------------------------------- Cartesian Forces: Max 0.013594083 RMS 0.004087385 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 = 0.000003619 at pt 34 Maximum DWI gradient std dev = 0.008155054 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 1.32617 # 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 1 0 -2.927101 1.241143 -1.432581 2 6 0 -2.362018 0.718693 -0.646835 3 6 0 -2.362423 -0.717376 -0.647490 4 1 0 -2.927758 -1.238794 -1.433738 5 6 0 -1.533183 -1.382091 0.196338 6 1 0 -1.335935 -2.459912 0.083096 7 6 0 -1.034872 -0.761684 1.449797 8 1 0 -0.012663 -1.148097 1.710952 9 1 0 -1.721962 -1.122052 2.268640 10 6 0 -1.034209 0.760414 1.450380 11 1 0 -1.720718 1.120757 2.269719 12 1 0 -0.011584 1.145739 1.711525 13 6 0 -1.532352 1.382192 0.197532 14 1 0 -1.334474 2.459995 0.085198 15 1 0 -0.194169 1.373781 -1.848577 16 6 0 0.306415 0.682013 -1.169724 17 6 0 0.306428 -0.681967 -1.169796 18 1 0 -0.194078 -1.373673 -1.848771 19 6 0 1.375624 -1.138944 -0.235779 20 8 0 1.818528 -2.220990 0.107516 21 8 0 2.015821 -0.000028 0.294828 22 6 0 1.375627 1.138924 -0.235697 23 8 0 1.818505 2.220959 0.107666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099850 0.000000 3 C 2.184268 1.436069 0.000000 4 H 2.479937 2.184269 1.099848 0.000000 5 C 3.387881 2.410643 1.357030 2.150004 0.000000 6 H 4.304287 3.418943 2.150317 2.515117 1.101557 7 C 3.987474 2.889411 2.482531 3.482157 1.484714 8 H 4.907568 3.816220 3.356954 4.288948 2.158887 9 H 4.553689 3.506851 3.012933 3.895532 2.097068 10 C 3.482184 2.482565 2.889476 3.987542 2.532178 11 H 3.895751 3.013172 3.507224 4.554121 3.255507 12 H 4.288910 3.356899 3.816096 4.907417 3.316773 13 C 2.149998 1.357032 2.410657 3.387886 2.764284 14 H 2.515098 2.150315 3.418947 4.304272 3.848826 15 H 2.767592 2.563766 3.242973 3.803965 3.683676 16 C 3.292012 2.719429 3.058383 3.770819 3.083953 17 C 3.771354 3.058748 2.719709 3.292367 2.395969 18 H 3.805245 3.243857 2.564278 2.768294 2.444533 19 C 5.060691 4.194014 3.784206 4.468128 2.950764 20 O 6.072830 5.166019 4.506799 5.086000 3.456242 21 O 5.381164 4.535280 4.535589 5.381584 3.809885 22 C 4.467264 3.783599 4.193857 5.060431 3.873415 23 O 5.084602 4.505868 5.165677 6.072300 4.921752 6 7 8 9 10 6 H 0.000000 7 C 2.200565 0.000000 8 H 2.474232 1.123579 0.000000 9 H 2.591426 1.128034 1.798165 0.000000 10 C 3.511553 1.522099 2.180337 2.164771 0.000000 11 H 4.213142 2.164773 2.894369 2.242809 1.128032 12 H 4.172098 2.180340 2.293836 2.894588 1.123581 13 C 3.848823 2.532165 3.316965 3.255254 1.484716 14 H 4.919907 3.511568 4.172360 4.212912 2.200558 15 H 4.442093 4.018242 4.366127 5.051219 3.459047 16 C 3.760127 3.277987 3.427741 4.380788 2.944208 17 C 2.725469 2.944097 2.935611 4.016327 3.277666 18 H 2.493163 3.458614 3.571474 4.398956 4.018027 19 C 3.033017 2.965465 2.391064 3.983396 3.501142 20 O 3.163592 3.474649 2.659956 4.291060 4.339374 21 O 4.162947 3.349746 2.727310 4.373316 3.349068 22 C 4.517279 3.501957 3.308664 4.580259 2.965372 23 O 5.644612 4.340419 4.156229 5.327329 3.474773 11 12 13 14 15 11 H 0.000000 12 H 1.798149 0.000000 13 C 2.097090 2.158893 0.000000 14 H 2.591308 2.474317 1.101559 0.000000 15 H 4.399402 3.572068 2.444866 2.493921 0.000000 16 C 4.016407 2.935602 2.395976 2.725539 1.090857 17 C 4.380570 3.426901 3.084064 3.760251 2.222035 18 H 5.051214 4.365369 3.684173 4.442718 2.747454 19 C 4.579422 3.306980 3.873011 4.516638 3.373300 20 O 5.326223 4.154157 4.921323 5.643894 4.560661 21 O 4.372422 2.725837 3.809137 4.161746 3.371289 22 C 3.983062 2.390831 2.950119 3.031971 2.262918 23 O 4.290805 2.660392 3.455408 3.162106 2.931800 16 17 18 19 20 16 C 0.000000 17 C 1.363979 0.000000 18 H 2.222036 1.090858 0.000000 19 C 2.308970 1.491441 2.262920 0.000000 20 O 3.513581 2.507303 2.931823 1.218540 0.000000 21 O 2.352054 2.352060 3.371286 1.410151 2.237561 22 C 1.491438 2.308976 3.373296 2.277868 3.406314 23 O 2.507288 3.513582 4.560648 3.406324 4.441949 21 22 23 21 O 0.000000 22 C 1.410147 0.000000 23 O 2.237576 1.218539 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): 1.2001516 0.8623139 0.6667463 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 468.5307311759 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000103 0.000000 0.000216 Rot= 1.000000 0.000000 -0.000050 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) = -0.639839211461E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.27D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.88D-04 Max=4.83D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.98D-05 Max=2.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.46D-06 Max=5.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.91D-07 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.78D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.57D-08 Max=2.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.48D-09 Max=4.77D-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 1 0.000504155 -0.000135227 -0.000425370 2 6 0.000359910 0.001049049 0.000267859 3 6 0.000358891 -0.001049457 0.000266896 4 1 0.000504774 0.000135418 -0.000425597 5 6 -0.012477909 -0.003385239 0.007954317 6 1 -0.001332186 -0.000361785 0.000925890 7 6 -0.001566679 -0.000073014 0.001483733 8 1 0.000062100 0.000047529 -0.000665139 9 1 0.000616299 0.000084459 0.000728620 10 6 -0.001571170 0.000071186 0.001482707 11 1 0.000614881 -0.000086002 0.000727574 12 1 0.000061040 -0.000046593 -0.000664363 13 6 -0.012469853 0.003384115 0.007954093 14 1 -0.001331593 0.000361663 0.000926135 15 1 -0.000139696 0.000076319 0.000304154 16 6 0.010596048 -0.000884556 -0.010713199 17 6 0.010596351 0.000886469 -0.010710937 18 1 -0.000140601 -0.000076350 0.000305360 19 6 0.003753209 0.000239294 -0.002327870 20 8 -0.000560768 -0.000520666 0.000797033 21 8 0.000368886 0.000000630 0.003337667 22 6 0.003751724 -0.000237541 -0.002327637 23 8 -0.000557811 0.000520296 0.000798074 ------------------------------------------------------------------- Cartesian Forces: Max 0.012477909 RMS 0.003788680 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 = 0.000001820 at pt 34 Maximum DWI gradient std dev = 0.006454151 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 1.59141 # 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 1 0 -2.920400 1.239522 -1.438722 2 6 0 -2.361579 0.719960 -0.646535 3 6 0 -2.361984 -0.718643 -0.647191 4 1 0 -2.921050 -1.237171 -1.439881 5 6 0 -1.548458 -1.385995 0.206009 6 1 0 -1.356591 -2.465248 0.097280 7 6 0 -1.036995 -0.761734 1.451795 8 1 0 -0.011410 -1.147380 1.701209 9 1 0 -1.713263 -1.121252 2.279990 10 6 0 -1.036338 0.760461 1.452377 11 1 0 -1.712037 1.119934 2.281054 12 1 0 -0.010348 1.145034 1.701793 13 6 0 -1.547617 1.386095 0.207203 14 1 0 -1.355120 2.465329 0.099386 15 1 0 -0.196156 1.376011 -1.846242 16 6 0 0.319435 0.680766 -1.182657 17 6 0 0.319448 -0.680718 -1.182727 18 1 0 -0.196080 -1.375906 -1.846421 19 6 0 1.380508 -1.138662 -0.238945 20 8 0 1.818047 -2.221470 0.108300 21 8 0 2.016117 -0.000028 0.297943 22 6 0 1.380509 1.138644 -0.238862 23 8 0 1.818026 2.221438 0.108451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099903 0.000000 3 C 2.184665 1.438603 0.000000 4 H 2.476693 2.184666 1.099902 0.000000 5 C 3.388319 2.413098 1.354670 2.148280 0.000000 6 H 4.304663 3.421814 2.148413 2.513676 1.101554 7 C 3.988399 2.890143 2.482578 3.483890 1.484345 8 H 4.900887 3.810795 3.350223 4.282583 2.157564 9 H 4.567194 3.517802 3.025115 3.912752 2.097296 10 C 3.483912 2.482607 2.890203 3.988462 2.534360 11 H 3.912949 3.025336 3.518155 4.567604 3.257645 12 H 4.282542 3.350167 3.810671 4.900735 3.318021 13 C 2.148275 1.354673 2.413111 3.388322 2.772091 14 H 2.513659 2.148411 3.421817 4.304647 3.857648 15 H 2.757936 2.561006 3.242855 3.797222 3.697179 16 C 3.297622 2.734373 3.071657 3.774306 3.112703 17 C 3.774847 3.072019 2.734651 3.297968 2.432093 18 H 3.798500 3.243727 2.561501 2.758620 2.457946 19 C 5.058956 4.198073 3.788050 4.467141 2.972877 20 O 6.068330 5.166339 4.505764 5.081806 3.470003 21 O 5.377889 4.535928 4.536238 5.378306 3.825644 22 C 4.466280 3.787441 4.197916 5.058690 3.892372 23 O 5.080412 4.504835 5.166000 6.067796 4.935212 6 7 8 9 10 6 H 0.000000 7 C 2.199730 0.000000 8 H 2.473636 1.123724 0.000000 9 H 2.588003 1.128051 1.797769 0.000000 10 C 3.513410 1.522195 2.179966 2.164259 0.000000 11 H 4.212925 2.164261 2.892934 2.241187 1.128049 12 H 4.173843 2.179969 2.292414 2.893145 1.123726 13 C 3.857644 2.534347 3.318205 3.257404 1.484346 14 H 4.930578 3.513424 4.174094 4.212703 2.199723 15 H 4.458605 4.019205 4.357298 5.056059 3.459147 16 C 3.787440 3.295610 3.430490 4.401029 2.964435 17 C 2.762621 2.964322 2.940124 4.039356 3.295288 18 H 2.512256 3.458695 3.559776 4.403858 4.018976 19 C 3.060162 2.974054 2.387825 3.989581 3.508330 20 O 3.184003 3.476647 2.652912 4.289156 4.341194 21 O 4.182432 3.351576 2.719639 4.369660 3.350901 22 C 4.537922 3.509142 3.305634 4.585103 2.973964 23 O 5.660684 4.342238 4.151223 5.325332 3.476778 11 12 13 14 15 11 H 0.000000 12 H 1.797754 0.000000 13 C 2.097316 2.157570 0.000000 14 H 2.587886 2.473722 1.101556 0.000000 15 H 4.404321 3.560397 2.458289 2.513022 0.000000 16 C 4.039435 2.940128 2.432094 2.762686 1.090662 17 C 4.400801 3.429663 3.112805 3.787559 2.221763 18 H 5.056025 4.356541 3.697658 4.459218 2.751916 19 C 4.584264 3.303969 3.891961 4.537277 3.375330 20 O 5.324221 4.149168 4.934775 5.659961 4.562797 21 O 4.368772 2.718183 3.824888 4.181226 3.374191 22 C 3.989256 2.387606 2.972226 3.059113 2.264042 23 O 4.288923 2.653363 3.469165 3.182518 2.931297 16 17 18 19 20 16 C 0.000000 17 C 1.361484 0.000000 18 H 2.221764 1.090663 0.000000 19 C 2.307983 1.492074 2.264043 0.000000 20 O 3.512176 2.507283 2.931317 1.218398 0.000000 21 O 2.352528 2.352532 3.374189 1.410226 2.238304 22 C 1.492072 2.307987 3.375327 2.277306 3.406219 23 O 2.507271 3.512177 4.562788 3.406227 4.442909 21 22 23 21 O 0.000000 22 C 1.410223 0.000000 23 O 2.238316 1.218398 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): 1.1961432 0.8583213 0.6649485 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 468.0727414413 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000121 0.000000 0.000226 Rot= 1.000000 0.000000 -0.000053 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) = -0.664082496257E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.24D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.93D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.56D-07 Max=9.73D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.64D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.34D-08 Max=2.90D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.39D-09 Max=4.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000404880 -0.000100561 -0.000338554 2 6 0.000232722 0.000730322 0.000111807 3 6 0.000231717 -0.000730335 0.000111669 4 1 0.000405271 0.000100701 -0.000338629 5 6 -0.011281957 -0.002768413 0.007250345 6 1 -0.001381227 -0.000331367 0.000941758 7 6 -0.001767950 -0.000064533 0.001671072 8 1 0.000031843 0.000061136 -0.000633440 9 1 0.000584792 0.000052721 0.000689127 10 6 -0.001772101 0.000062649 0.001670391 11 1 0.000583543 -0.000054193 0.000688274 12 1 0.000030890 -0.000060271 -0.000632757 13 6 -0.011275354 0.002767489 0.007250182 14 1 -0.001380579 0.000331255 0.000941968 15 1 0.000008669 0.000050565 0.000138511 16 6 0.009640510 -0.000602457 -0.009609178 17 6 0.009640367 0.000603869 -0.009607210 18 1 0.000007938 -0.000050590 0.000139512 19 6 0.003864878 0.000206811 -0.002593667 20 8 -0.000455618 -0.000453544 0.000814308 21 8 0.000236411 0.000000625 0.003112773 22 6 0.003863541 -0.000205196 -0.002593533 23 8 -0.000453186 0.000453317 0.000815272 ------------------------------------------------------------------- Cartesian Forces: Max 0.011281957 RMS 0.003454347 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 = 0.000000762 at pt 34 Maximum DWI gradient std dev = 0.005244778 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 1.85667 # 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 1 0 -2.914564 1.238232 -1.444015 2 6 0 -2.361277 0.720928 -0.646416 3 6 0 -2.361684 -0.719612 -0.647071 4 1 0 -2.915209 -1.235879 -1.445175 5 6 0 -1.563512 -1.389444 0.215630 6 1 0 -1.379461 -2.470652 0.112761 7 6 0 -1.039567 -0.761769 1.454183 8 1 0 -0.010507 -1.146462 1.691241 9 1 0 -1.704489 -1.120857 2.291640 10 6 0 -1.038915 0.760494 1.454764 11 1 0 -1.703282 1.119514 2.292689 12 1 0 -0.009462 1.144128 1.691835 13 6 0 -1.562663 1.389542 0.216824 14 1 0 -1.377979 2.470731 0.114870 15 1 0 -0.195975 1.377701 -1.845736 16 6 0 0.332348 0.679807 -1.195314 17 6 0 0.332361 -0.679757 -1.195381 18 1 0 -0.195912 -1.377598 -1.845902 19 6 0 1.385896 -1.138397 -0.242658 20 8 0 1.817655 -2.221924 0.109150 21 8 0 2.016339 -0.000027 0.301047 22 6 0 1.385895 1.138381 -0.242575 23 8 0 1.817636 2.221892 0.109301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099952 0.000000 3 C 2.184936 1.440540 0.000000 4 H 2.474111 2.184937 1.099951 0.000000 5 C 3.388870 2.415206 1.352777 2.146844 0.000000 6 H 4.305335 3.424397 2.146683 2.512041 1.101575 7 C 3.989382 2.890990 2.482949 3.485554 1.484085 8 H 4.893888 3.804984 3.343342 4.275791 2.155990 9 H 4.580906 3.529265 3.037915 3.929740 2.098054 10 C 3.485572 2.482975 2.891045 3.989440 2.536314 11 H 3.929918 3.038119 3.529599 4.581296 3.260151 12 H 4.275749 3.343284 3.804860 4.893734 3.318621 13 C 2.146839 1.352779 2.415218 3.388872 2.778987 14 H 2.512025 2.146682 3.424400 4.305319 3.865944 15 H 2.751646 2.560908 3.244351 3.792819 3.711668 16 C 3.303957 2.749290 3.084923 3.778744 3.141154 17 C 3.779289 3.085282 2.749566 3.304297 2.467579 18 H 3.794094 3.245209 2.561389 2.752316 2.473941 19 C 5.058219 4.202548 3.792530 4.467107 2.995340 20 O 6.064560 5.166694 4.505073 5.078209 3.483770 21 O 5.375158 4.536626 4.536938 5.375572 3.840978 22 C 4.466248 3.791919 4.202392 5.057949 3.911375 23 O 5.076820 4.504144 5.166358 6.064025 4.948254 6 7 8 9 10 6 H 0.000000 7 C 2.198914 0.000000 8 H 2.473684 1.123899 0.000000 9 H 2.583622 1.128008 1.797417 0.000000 10 C 3.515288 1.522263 2.179455 2.163985 0.000000 11 H 4.212629 2.163986 2.891690 2.240372 1.128006 12 H 4.175764 2.179458 2.290590 2.891893 1.123900 13 C 3.865940 2.536302 3.318797 3.259921 1.484086 14 H 4.941384 3.515301 4.176004 4.212416 2.198907 15 H 4.477294 4.022243 4.349254 5.063229 3.461906 16 C 3.816640 3.313627 3.432930 4.421532 2.984927 17 C 2.801584 2.984811 2.944140 4.062345 3.313305 18 H 2.536122 3.461438 3.549532 4.411460 4.022000 19 C 3.090052 2.983954 2.385366 3.996680 3.516637 20 O 3.206778 3.479207 2.646093 4.287320 4.343441 21 O 4.203676 3.353883 2.712021 4.366152 3.353212 22 C 4.560545 3.517445 3.303042 4.590956 2.983867 23 O 5.678152 4.344484 4.146137 5.323715 3.479344 11 12 13 14 15 11 H 0.000000 12 H 1.797403 0.000000 13 C 2.098072 2.155997 0.000000 14 H 2.583507 2.473770 1.101577 0.000000 15 H 4.411938 3.550177 2.474294 2.536893 0.000000 16 C 4.062425 2.944157 2.467575 2.801644 1.090519 17 C 4.421295 3.432116 3.141248 3.816752 2.221539 18 H 5.063168 4.348500 3.712130 4.477895 2.755299 19 C 4.590116 3.301395 3.910959 4.559894 3.376822 20 O 5.322598 4.144099 4.947811 5.677422 4.564382 21 O 4.365271 2.710581 3.840215 4.202464 3.376558 22 C 3.996365 2.385161 2.994682 3.089000 2.264887 23 O 4.287107 2.646559 3.482928 3.205294 2.930779 16 17 18 19 20 16 C 0.000000 17 C 1.359563 0.000000 18 H 2.221539 1.090519 0.000000 19 C 2.307245 1.492637 2.264889 0.000000 20 O 3.511097 2.507225 2.930795 1.218284 0.000000 21 O 2.353103 2.353106 3.376557 1.410305 2.239001 22 C 1.492636 2.307249 3.376821 2.276778 3.406138 23 O 2.507215 3.511097 4.564375 3.406144 4.443815 21 22 23 21 O 0.000000 22 C 1.410303 0.000000 23 O 2.239011 1.218283 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): 1.1921430 0.8541474 0.6630929 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 467.5986617585 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000145 0.000000 0.000234 Rot= 1.000000 0.000000 -0.000054 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) = -0.686224412908E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.21D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.80D-04 Max=4.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.78D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.26D-07 Max=9.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.52D-07 Max=1.98D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.29D-08 Max=2.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.23D-09 Max=3.95D-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 1 0.000318401 -0.000071316 -0.000264032 2 6 0.000145227 0.000511575 0.000013628 3 6 0.000144167 -0.000511368 0.000014078 4 1 0.000318602 0.000071410 -0.000263993 5 6 -0.010141281 -0.002208013 0.006548093 6 1 -0.001366901 -0.000283079 0.000920961 7 6 -0.001909914 -0.000052000 0.001774760 8 1 -0.000002126 0.000067205 -0.000581506 9 1 0.000530429 0.000028173 0.000630275 10 6 -0.001913745 0.000050111 0.001774353 11 1 0.000529319 -0.000029540 0.000629588 12 1 -0.000002970 -0.000066418 -0.000580898 13 6 -0.010135941 0.002207297 0.006547949 14 1 -0.001366284 0.000282994 0.000921145 15 1 0.000113460 0.000030090 0.000015164 16 6 0.008720635 -0.000421222 -0.008536659 17 6 0.008720231 0.000422302 -0.008534934 18 1 0.000112861 -0.000030105 0.000015999 19 6 0.003819491 0.000164443 -0.002675594 20 8 -0.000310484 -0.000372432 0.000776831 21 8 0.000166961 0.000000575 0.002752667 22 6 0.003818409 -0.000163011 -0.002675584 23 8 -0.000308546 0.000372326 0.000777711 ------------------------------------------------------------------- Cartesian Forces: Max 0.010141281 RMS 0.003126015 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 = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.004508453 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 2.12195 # 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 1 0 -2.909515 1.237242 -1.448549 2 6 0 -2.361087 0.721678 -0.646422 3 6 0 -2.361496 -0.720361 -0.647076 4 1 0 -2.910158 -1.234888 -1.449708 5 6 0 -1.578394 -1.392445 0.225199 6 1 0 -1.403937 -2.475909 0.129184 7 6 0 -1.042591 -0.761786 1.456920 8 1 0 -0.010093 -1.145420 1.681310 9 1 0 -1.695951 -1.120791 2.303351 10 6 0 -1.041945 0.760508 1.457501 11 1 0 -1.694761 1.119424 2.304388 12 1 0 -0.009063 1.143099 1.681914 13 6 0 -1.577538 1.392543 0.226393 14 1 0 -1.402444 2.475988 0.131297 15 1 0 -0.193962 1.378932 -1.846823 16 6 0 0.345197 0.679045 -1.207699 17 6 0 0.345210 -0.678994 -1.207763 18 1 0 -0.193909 -1.378831 -1.846976 19 6 0 1.391665 -1.138163 -0.246764 20 8 0 1.817409 -2.222334 0.110019 21 8 0 2.016545 -0.000026 0.304005 22 6 0 1.391663 1.138149 -0.246681 23 8 0 1.817392 2.222302 0.110172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099995 0.000000 3 C 2.185153 1.442039 0.000000 4 H 2.472130 2.185154 1.099994 0.000000 5 C 3.389480 2.416991 1.351225 2.145631 0.000000 6 H 4.306217 3.426699 2.145099 2.510326 1.101612 7 C 3.990397 2.891910 2.483551 3.487136 1.483898 8 H 4.886690 3.798889 3.336338 4.268683 2.154263 9 H 4.594542 3.540940 3.050953 3.946235 2.099126 10 C 3.487151 2.483573 2.891960 3.990450 2.538022 11 H 3.946397 3.051142 3.541254 4.594911 3.262829 12 H 4.268639 3.336279 3.798765 4.886535 3.318705 13 C 2.145627 1.351227 2.417003 3.389481 2.784989 14 H 2.510312 2.145098 3.426702 4.306202 3.873571 15 H 2.748258 2.563079 3.247249 3.790445 3.726991 16 C 3.311003 2.764204 3.098197 3.784051 3.169302 17 C 3.784596 3.098552 2.764477 3.311340 2.502528 18 H 3.791714 3.248095 2.563547 2.748917 2.492166 19 C 5.058358 4.207360 3.797502 4.467897 3.018056 20 O 6.061486 5.167130 4.504704 5.075203 3.497637 21 O 5.372927 4.537382 4.537696 5.373341 3.855987 22 C 4.467038 3.796889 4.207205 5.058086 3.930371 23 O 5.073816 4.503776 5.166797 6.060950 4.960947 6 7 8 9 10 6 H 0.000000 7 C 2.198106 0.000000 8 H 2.474287 1.124090 0.000000 9 H 2.578491 1.127922 1.797125 0.000000 10 C 3.517082 1.522295 2.178846 2.163902 0.000000 11 H 4.212186 2.163903 2.890648 2.240215 1.127921 12 H 4.177782 2.178850 2.288519 2.890843 1.124091 13 C 3.873566 2.538011 3.318873 3.262610 1.483898 14 H 4.951898 3.517094 4.178011 4.211981 2.198101 15 H 4.497605 4.027104 4.342105 5.072330 3.466999 16 C 3.847137 3.331988 3.435298 4.442203 3.005677 17 C 2.841804 3.005559 2.947971 4.085272 3.331666 18 H 2.563778 3.466516 3.540772 4.421304 4.026848 19 C 3.121905 2.994963 2.383788 4.004593 3.525894 20 O 3.231368 3.482376 2.639784 4.285767 4.346143 21 O 4.226140 3.356756 2.704840 4.363041 3.356089 22 C 4.584547 3.526698 3.301023 4.597699 2.994879 23 O 5.696535 4.347185 4.141223 5.322583 3.482520 11 12 13 14 15 11 H 0.000000 12 H 1.797112 0.000000 13 C 2.099142 2.154269 0.000000 14 H 2.578379 2.474372 1.101614 0.000000 15 H 4.421798 3.541439 2.492527 2.564551 0.000000 16 C 4.085354 2.948000 2.502520 2.841859 1.090419 17 C 4.441958 3.434496 3.169389 3.847244 2.221297 18 H 5.072243 4.341354 3.727438 4.498193 2.757763 19 C 4.596857 3.299393 3.929951 4.583891 3.377894 20 O 5.321460 4.139202 4.960498 5.695799 4.565519 21 O 4.362166 2.703416 3.855218 4.224922 3.378451 22 C 4.004287 2.383597 3.017394 3.120851 2.265532 23 O 4.285574 2.640263 3.496792 3.229884 2.930299 16 17 18 19 20 16 C 0.000000 17 C 1.358039 0.000000 18 H 2.221298 1.090419 0.000000 19 C 2.306672 1.493125 2.265534 0.000000 20 O 3.510241 2.507154 2.930312 1.218187 0.000000 21 O 2.353676 2.353678 3.378451 1.410382 2.239629 22 C 1.493124 2.306675 3.377894 2.276311 3.406074 23 O 2.507146 3.510241 4.565514 3.406078 4.444636 21 22 23 21 O 0.000000 22 C 1.410381 0.000000 23 O 2.239637 1.218186 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): 1.1881903 0.8498080 0.6611803 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 467.1123351544 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000171 0.000000 0.000238 Rot= 1.000000 0.000000 -0.000053 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) = -0.706327282945E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.66D-05 Max=1.00D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.24D-06 Max=4.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.00D-07 Max=8.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.42D-07 Max=1.77D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.23D-08 Max=2.94D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.05D-09 Max=3.64D-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 1 0.000249538 -0.000049006 -0.000204962 2 6 0.000079275 0.000364897 -0.000033995 3 6 0.000078133 -0.000364596 -0.000033163 4 1 0.000249588 0.000049061 -0.000204845 5 6 -0.009108686 -0.001739618 0.005894437 6 1 -0.001308856 -0.000228651 0.000875055 7 6 -0.002010615 -0.000040089 0.001815050 8 1 -0.000035957 0.000067191 -0.000519353 9 1 0.000463957 0.000012127 0.000565014 10 6 -0.002014136 0.000038256 0.001814873 11 1 0.000462969 -0.000013369 0.000564472 12 1 -0.000036695 -0.000066478 -0.000518811 13 6 -0.009104417 0.001739090 0.005894327 14 1 -0.001308318 0.000228595 0.000875219 15 1 0.000184249 0.000014808 -0.000072703 16 6 0.007885027 -0.000302663 -0.007565547 17 6 0.007884478 0.000303535 -0.007564018 18 1 0.000183755 -0.000014812 -0.000072003 19 6 0.003661708 0.000121693 -0.002616368 20 8 -0.000141052 -0.000289979 0.000700408 21 8 0.000164696 0.000000506 0.002322194 22 6 0.003660930 -0.000120467 -0.002616476 23 8 -0.000139570 0.000289967 0.000701193 ------------------------------------------------------------------- Cartesian Forces: Max 0.009108686 RMS 0.002821897 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 = 0.000000147 at pt 15 Maximum DWI gradient std dev = 0.004193483 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 2.38725 # 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 1 0 -2.905121 1.236500 -1.452452 2 6 0 -2.361001 0.722268 -0.646496 3 6 0 -2.361411 -0.720951 -0.647149 4 1 0 -2.905764 -1.234144 -1.453608 5 6 0 -1.593151 -1.395040 0.234723 6 1 0 -1.429479 -2.480870 0.146225 7 6 0 -1.046085 -0.761787 1.459974 8 1 0 -0.010278 -1.144324 1.671624 9 1 0 -1.687902 -1.120960 2.314970 10 6 0 -1.045444 0.760506 1.460555 11 1 0 -1.686729 1.119567 2.315996 12 1 0 -0.009264 1.142015 1.672238 13 6 0 -1.592288 1.395137 0.235916 14 1 0 -1.427976 2.480947 0.148342 15 1 0 -0.190373 1.379781 -1.849307 16 6 0 0.358027 0.678424 -1.219840 17 6 0 0.358039 -0.678371 -1.219902 18 1 0 -0.190330 -1.379681 -1.849448 19 6 0 1.397700 -1.137966 -0.251117 20 8 0 1.817363 -2.222689 0.110867 21 8 0 2.016811 -0.000026 0.306708 22 6 0 1.397696 1.137954 -0.251034 23 8 0 1.817348 2.222657 0.111021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100030 0.000000 3 C 2.185348 1.443219 0.000000 4 H 2.470645 2.185349 1.100029 0.000000 5 C 3.390107 2.418498 1.349932 2.144598 0.000000 6 H 4.307218 3.428737 2.143655 2.508627 1.101657 7 C 3.991414 2.892860 2.484294 3.488623 1.483756 8 H 4.879374 3.792591 3.329231 4.261336 2.152448 9 H 4.607896 3.552581 3.063946 3.962093 2.100363 10 C 3.488635 2.484313 2.892905 3.991461 2.539493 11 H 3.962241 3.064122 3.552876 4.608245 3.265533 12 H 4.261292 3.329171 3.792466 4.879217 3.318403 13 C 2.144594 1.349935 2.418509 3.390108 2.790178 14 H 2.508615 2.143654 3.428740 4.307204 3.880467 15 H 2.747341 2.567237 3.251410 3.789793 3.743074 16 C 3.318688 2.779165 3.111523 3.790105 3.197203 17 C 3.790649 3.111874 2.779437 3.319022 2.537063 18 H 3.791055 3.252245 2.567692 2.747990 2.512352 19 C 5.059205 4.212437 3.802849 4.469344 3.040940 20 O 6.059027 5.167697 4.504660 5.072743 3.511687 21 O 5.371131 4.538231 4.538547 5.371546 3.870798 22 C 4.468484 3.802234 4.212283 5.058933 3.949328 23 O 5.071357 4.503731 5.167367 6.058492 4.973383 6 7 8 9 10 6 H 0.000000 7 C 2.197311 0.000000 8 H 2.475345 1.124289 0.000000 9 H 2.572857 1.127809 1.796903 0.000000 10 C 3.518731 1.522293 2.178186 2.163952 0.000000 11 H 4.211560 2.163953 2.889793 2.240528 1.127807 12 H 4.179836 2.178191 2.286339 2.889980 1.124291 13 C 3.880462 2.539483 3.318565 3.265325 1.483757 14 H 4.961819 3.518742 4.180054 4.211363 2.197306 15 H 4.519089 4.033596 4.335954 5.083060 3.474167 16 C 3.878460 3.350692 3.437823 4.463013 3.026712 17 C 2.882798 3.026591 2.951896 4.108172 3.350370 18 H 2.594382 3.473670 3.533520 4.433062 4.033329 19 C 3.155030 3.006896 2.383144 4.013232 3.535954 20 O 3.257282 3.486209 2.634218 4.284712 4.349342 21 O 4.249383 3.360302 2.698426 4.360563 3.359640 22 C 4.609406 3.536754 3.299666 4.605213 3.006816 23 O 5.715443 4.350382 4.136696 5.322024 3.486360 11 12 13 14 15 11 H 0.000000 12 H 1.796891 0.000000 13 C 2.100378 2.152454 0.000000 14 H 2.572748 2.475428 1.101659 0.000000 15 H 4.433570 3.534207 2.512720 2.595155 0.000000 16 C 4.108256 2.951938 2.537052 2.882849 1.090355 17 C 4.462760 3.437032 3.197283 3.878561 2.221013 18 H 5.082949 4.335206 3.743507 4.519666 2.759462 19 C 4.604370 3.298053 3.948904 4.608746 3.378644 20 O 5.320895 4.134692 4.972929 5.714702 4.566298 21 O 4.359694 2.697019 3.870024 4.248160 3.379930 22 C 4.012937 2.382967 3.040275 3.153975 2.266036 23 O 4.284539 2.634710 3.510841 3.255799 2.929892 16 17 18 19 20 16 C 0.000000 17 C 1.356795 0.000000 18 H 2.221013 1.090354 0.000000 19 C 2.306212 1.493542 2.266038 0.000000 20 O 3.509544 2.507088 2.929903 1.218103 0.000000 21 O 2.354189 2.354191 3.379930 1.410452 2.240171 22 C 1.493541 2.306215 3.378645 2.275919 3.406026 23 O 2.507083 3.509545 4.566295 3.406029 4.445347 21 22 23 21 O 0.000000 22 C 1.410452 0.000000 23 O 2.240178 1.218102 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): 1.1843064 0.8453108 0.6592064 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 466.6157097262 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000195 0.000000 0.000239 Rot= 1.000000 0.000000 -0.000050 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) = -0.724535022366E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=9.45D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=4.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.78D-07 Max=7.98D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.34D-07 Max=1.56D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.16D-08 Max=2.83D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.87D-09 Max=3.41D-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 1 0.000197841 -0.000033321 -0.000160188 2 6 0.000023604 0.000267000 -0.000040696 3 6 0.000022381 -0.000266691 -0.000039650 4 1 0.000197777 0.000033348 -0.000160017 5 6 -0.008194718 -0.001365989 0.005303294 6 1 -0.001225095 -0.000176216 0.000814261 7 6 -0.002085181 -0.000031166 0.001812656 8 1 -0.000067089 0.000063387 -0.000454584 9 1 0.000393749 0.000002983 0.000501280 10 6 -0.002088400 0.000029448 0.001812678 11 1 0.000392868 -0.000004098 0.000500858 12 1 -0.000067730 -0.000062742 -0.000454099 13 6 -0.008191361 0.001365617 0.005303254 14 1 -0.001224649 0.000176183 0.000814405 15 1 0.000231736 0.000004125 -0.000134922 16 6 0.007144909 -0.000222367 -0.006715023 17 6 0.007144282 0.000223103 -0.006713655 18 1 0.000231326 -0.000004116 -0.000134338 19 6 0.003436176 0.000084358 -0.002466896 20 8 0.000036339 -0.000213485 0.000601106 21 8 0.000218142 0.000000429 0.001875592 22 6 0.003435664 -0.000083324 -0.002467111 23 8 0.000037430 0.000213535 0.000601792 ------------------------------------------------------------------- Cartesian Forces: Max 0.008194718 RMS 0.002548378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000280 at pt 68 Maximum DWI gradient std dev = 0.004180408 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.65255 # 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 1 0 -2.901237 1.235945 -1.455851 2 6 0 -2.361022 0.722741 -0.646580 3 6 0 -2.361436 -0.721422 -0.647230 4 1 0 -2.901882 -1.233589 -1.457003 5 6 0 -1.607817 -1.397282 0.244202 6 1 0 -1.455641 -2.485444 0.163599 7 6 0 -1.050070 -0.761774 1.463317 8 1 0 -0.011143 -1.143222 1.662341 9 1 0 -1.680536 -1.121279 2.326407 10 6 0 -1.049436 0.760491 1.463898 11 1 0 -1.679380 1.119862 2.327424 12 1 0 -0.010144 1.140926 1.662965 13 6 0 -1.606948 1.397378 0.245396 14 1 0 -1.454129 2.485520 0.165720 15 1 0 -0.185372 1.380317 -1.853060 16 6 0 0.370876 0.677907 -1.231773 17 6 0 0.370887 -0.677852 -1.231832 18 1 0 -0.185339 -1.380218 -1.853190 19 6 0 1.403904 -1.137807 -0.255596 20 8 0 1.817559 -2.222983 0.111656 21 8 0 2.017209 -0.000025 0.309075 22 6 0 1.403900 1.137796 -0.255513 23 8 0 1.817546 2.222951 0.111811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100059 0.000000 3 C 2.185530 1.444163 0.000000 4 H 2.469535 2.185530 1.100059 0.000000 5 C 3.390722 2.419773 1.348843 2.143711 0.000000 6 H 4.308259 3.430532 2.142353 2.507011 1.101704 7 C 3.992398 2.893794 2.485099 3.489998 1.483641 8 H 4.871981 3.786141 3.322034 4.253804 2.150589 9 H 4.620832 3.564003 3.076691 3.977247 2.101677 10 C 3.490008 2.485116 2.893834 3.992440 2.540754 11 H 3.977383 3.076855 3.564280 4.621161 3.268171 12 H 4.253758 3.321973 3.786016 4.871824 3.317822 13 C 2.143708 1.348845 2.419782 3.390723 2.794660 14 H 2.507000 2.142353 3.430535 4.308247 3.886634 15 H 2.748552 2.573219 3.256776 3.790619 3.759909 16 C 3.326911 2.794232 3.124954 3.796774 3.224924 17 C 3.797314 3.125301 2.794502 3.327245 2.571288 18 H 3.791871 3.257597 2.573664 2.749194 2.534322 19 C 5.060588 4.217722 3.808482 4.471281 3.063917 20 O 6.057087 5.168438 4.504952 5.070771 3.525983 21 O 5.369702 4.539227 4.539545 5.370118 3.885531 22 C 4.470419 3.807866 4.217569 5.060317 3.968221 23 O 5.069384 4.504023 5.168110 6.056554 4.985652 6 7 8 9 10 6 H 0.000000 7 C 2.196541 0.000000 8 H 2.476764 1.124492 0.000000 9 H 2.566956 1.127677 1.796758 0.000000 10 C 3.520209 1.522265 2.177511 2.164085 0.000000 11 H 4.210751 2.164085 2.889100 2.241141 1.127676 12 H 4.181880 2.177516 2.284149 2.889279 1.124494 13 C 3.886629 2.540745 3.317978 3.267974 1.483642 14 H 4.970964 3.520219 4.182087 4.210561 2.196536 15 H 4.541432 4.041610 4.330895 5.095238 3.483246 16 C 3.910245 3.369759 3.440690 4.483972 3.048073 17 C 2.924178 3.047948 2.956138 4.131105 3.369437 18 H 2.627285 3.482736 3.527814 4.446538 4.041333 19 C 3.188863 3.019611 2.383458 4.022535 3.546699 20 O 3.284117 3.490762 2.629574 4.284338 4.353084 21 O 4.273074 3.364631 2.693036 4.358918 3.363973 22 C 4.634706 3.547494 3.299024 4.613403 3.019535 23 O 5.734581 4.354122 4.132720 5.322113 3.490919 11 12 13 14 15 11 H 0.000000 12 H 1.796746 0.000000 13 C 2.101690 2.150594 0.000000 14 H 2.566851 2.476846 1.101705 0.000000 15 H 4.447060 3.528519 2.534696 2.628058 0.000000 16 C 4.131193 2.956192 2.571275 2.924225 1.090317 17 C 4.483712 3.439911 3.224998 3.910339 2.220678 18 H 5.095104 4.330151 3.760329 4.541998 2.760535 19 C 4.612559 3.297428 3.967794 4.634043 3.379148 20 O 5.320980 4.130732 4.985193 5.733835 4.566795 21 O 4.358056 2.691644 3.884753 4.271846 3.381056 22 C 4.022251 2.383294 3.063250 3.187809 2.266442 23 O 4.284184 2.630078 3.525135 3.282636 2.929579 16 17 18 19 20 16 C 0.000000 17 C 1.355759 0.000000 18 H 2.220679 1.090317 0.000000 19 C 2.305837 1.493895 2.266444 0.000000 20 O 3.508968 2.507040 2.929586 1.218028 0.000000 21 O 2.354616 2.354617 3.381057 1.410512 2.240620 22 C 1.493894 2.305840 3.379149 2.275603 3.405990 23 O 2.507036 3.508969 4.566794 3.405992 4.445934 21 22 23 21 O 0.000000 22 C 1.410513 0.000000 23 O 2.240626 1.218027 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): 1.1805018 0.8406592 0.6571645 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 466.1095434505 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000217 0.000000 0.000236 Rot= 1.000000 0.000000 -0.000045 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) = -0.741025194773E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9984 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=2.71D-03 Max=3.14D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.72D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.48D-05 Max=8.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.18D-06 Max=4.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.58D-07 Max=7.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.28D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.08D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.71D-09 Max=3.19D-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 1 0.000160136 -0.000022978 -0.000126747 2 6 -0.000027925 0.000201176 -0.000017408 3 6 -0.000029198 -0.000200912 -0.000016279 4 1 0.000159992 0.000022985 -0.000126546 5 6 -0.007391457 -0.001074605 0.004774288 6 1 -0.001129388 -0.000130101 0.000746563 7 6 -0.002142803 -0.000025525 0.001784326 8 1 -0.000094143 0.000057898 -0.000392052 9 1 0.000325352 -0.000001692 0.000443006 10 6 -0.002145729 0.000023962 0.001784520 11 1 0.000324570 0.000000703 0.000442685 12 1 -0.000094696 -0.000057315 -0.000391618 13 6 -0.007388862 0.001074355 0.004774338 14 1 -0.001129030 0.000130085 0.000746686 15 1 0.000264101 -0.000002718 -0.000179722 16 6 0.006495604 -0.000166034 -0.005980454 17 6 0.006494943 0.000166678 -0.005979218 18 1 0.000263760 0.000002736 -0.000179237 19 6 0.003180459 0.000054902 -0.002272084 20 8 0.000207562 -0.000146614 0.000492360 21 8 0.000308257 0.000000358 0.001452021 22 6 0.003180166 -0.000054046 -0.002272368 23 8 0.000208329 0.000146702 0.000492940 ------------------------------------------------------------------- Cartesian Forces: Max 0.007391457 RMS 0.002306339 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 = 0.000000333 at pt 68 Maximum DWI gradient std dev = 0.004329095 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.91786 # 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 1 0 -2.897737 1.235523 -1.458850 2 6 0 -2.361165 0.723124 -0.646618 3 6 0 -2.361581 -0.721805 -0.647267 4 1 0 -2.898387 -1.233167 -1.459997 5 6 0 -1.622408 -1.399220 0.253630 6 1 0 -1.482073 -2.489583 0.181071 7 6 0 -1.054573 -0.761754 1.466931 8 1 0 -0.012741 -1.142143 1.653571 9 1 0 -1.673996 -1.121688 2.337617 10 6 0 -1.053944 0.760468 1.467513 11 1 0 -1.672856 1.120248 2.338625 12 1 0 -0.011757 1.139859 1.654205 13 6 0 -1.621534 1.399316 0.254824 14 1 0 -1.480552 2.489659 0.183196 15 1 0 -0.179059 1.380602 -1.858004 16 6 0 0.383770 0.677470 -1.243526 17 6 0 0.383779 -0.677414 -1.243582 18 1 0 -0.179034 -1.380503 -1.858123 19 6 0 1.410207 -1.137682 -0.260111 20 8 0 1.818031 -2.223212 0.112356 21 8 0 2.017804 -0.000025 0.311061 22 6 0 1.410202 1.137674 -0.260029 23 8 0 1.818018 2.223181 0.112511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100083 0.000000 3 C 2.185696 1.444929 0.000000 4 H 2.468690 2.185696 1.100082 0.000000 5 C 3.391302 2.420858 1.347918 2.142945 0.000000 6 H 4.309276 3.432107 2.141195 2.505520 1.101749 7 C 3.993315 2.894674 2.485900 3.491244 1.483542 8 H 4.864531 3.779575 3.314753 4.246121 2.148709 9 H 4.633266 3.575080 3.089048 3.991671 2.103019 10 C 3.491253 2.485915 2.894709 3.993352 2.541833 11 H 3.991797 3.089200 3.575340 4.633575 3.270699 12 H 4.246074 3.314691 3.779450 4.864374 3.317036 13 C 2.142942 1.347920 2.420866 3.391302 2.798537 14 H 2.505511 2.141195 3.432110 4.309265 3.892102 15 H 2.751651 2.580953 3.263343 3.792749 3.777521 16 C 3.335577 2.809457 3.138542 3.803938 3.252516 17 C 3.804473 3.138884 2.809727 3.335912 2.605270 18 H 3.793990 3.264152 2.581389 2.752288 2.557964 19 C 5.062357 4.223178 3.814345 4.473569 3.086921 20 O 6.055577 5.169393 4.505597 5.069229 3.540556 21 O 5.368586 4.540426 4.540746 5.369005 3.900281 22 C 4.472705 3.813727 4.223028 5.062089 3.987029 23 O 5.067839 4.504667 5.169067 6.055047 4.997823 6 7 8 9 10 6 H 0.000000 7 C 2.195810 0.000000 8 H 2.478464 1.124697 0.000000 9 H 2.560989 1.127534 1.796692 0.000000 10 C 3.521513 1.522222 2.176844 2.164269 0.000000 11 H 4.209788 2.164268 2.888545 2.241937 1.127533 12 H 4.183873 2.176848 2.282002 2.888717 1.124698 13 C 3.892098 2.541825 3.317186 3.270511 1.483543 14 H 4.979242 3.521522 4.184071 4.209606 2.195806 15 H 4.564428 4.051099 4.327015 5.108770 3.494145 16 C 3.942216 3.389214 3.444036 4.505103 3.069795 17 C 2.965636 3.069666 2.960861 4.154131 3.388892 18 H 2.662007 3.493623 3.523701 4.461629 4.050812 19 C 3.222973 3.033007 2.384739 4.032463 3.558047 20 O 3.311549 3.496081 2.625983 4.284786 4.357412 21 O 4.296968 3.369832 2.688844 4.358262 3.369179 22 C 4.660130 3.558839 3.299121 4.622203 3.032937 23 O 5.753733 4.358448 4.129401 5.322914 3.496245 11 12 13 14 15 11 H 0.000000 12 H 1.796682 0.000000 13 C 2.103031 2.148713 0.000000 14 H 2.560887 2.478545 1.101750 0.000000 15 H 4.462164 3.524423 2.558344 2.662778 0.000000 16 C 4.154223 2.960927 2.605256 2.965680 1.090300 17 C 4.504836 3.443269 3.252585 3.942305 2.220299 18 H 5.108616 4.326275 3.777929 4.564984 2.761105 19 C 4.621358 3.297541 3.986599 4.659464 3.379465 20 O 5.321775 4.127429 4.997361 5.752983 4.567074 21 O 4.357407 2.687469 3.899500 4.295738 3.381890 22 C 4.032190 2.384589 3.086253 3.221920 2.266779 23 O 4.284652 2.626496 3.539707 3.310071 2.929366 16 17 18 19 20 16 C 0.000000 17 C 1.354884 0.000000 18 H 2.220300 1.090300 0.000000 19 C 2.305527 1.494195 2.266780 0.000000 20 O 3.508486 2.507018 2.929371 1.217960 0.000000 21 O 2.354953 2.354955 3.381890 1.410559 2.240972 22 C 1.494194 2.305529 3.379466 2.275356 3.405958 23 O 2.507015 3.508487 4.567073 3.405959 4.446393 21 22 23 21 O 0.000000 22 C 1.410561 0.000000 23 O 2.240977 1.217960 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): 1.1767811 0.8358563 0.6550478 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 465.5940485255 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000234 0.000000 0.000230 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.755983830801E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9984 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=2.71D-03 Max=3.12D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.41D-05 Max=8.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.16D-06 Max=3.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.41D-07 Max=6.87D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.23D-07 Max=1.20D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=2.01D-08 Max=2.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.55D-09 Max=2.99D-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 1 0.000132557 -0.000016450 -0.000101487 2 6 -0.000078503 0.000156233 0.000025233 3 6 -0.000079778 -0.000156035 0.000026346 4 1 0.000132361 0.000016442 -0.000101275 5 6 -0.006685037 -0.000848505 0.004302136 6 1 -0.001030954 -0.000091813 0.000677536 7 6 -0.002187063 -0.000022346 0.001741669 8 1 -0.000116588 0.000052129 -0.000334296 9 1 0.000261895 -0.000003939 0.000391578 10 6 -0.002189706 0.000020960 0.001742003 11 1 0.000261205 0.000003066 0.000391341 12 1 -0.000117065 -0.000051603 -0.000333910 13 6 -0.006683075 0.000848350 0.004302286 14 1 -0.001030677 0.000091810 0.000677641 15 1 0.000286568 -0.000006536 -0.000212514 16 6 0.005927374 -0.000125372 -0.005348769 17 6 0.005926709 0.000125943 -0.005347655 18 1 0.000286285 0.000006561 -0.000212114 19 6 0.002921728 0.000033466 -0.002064620 20 8 0.000362277 -0.000090865 0.000383914 21 8 0.000415088 0.000000300 0.001075515 22 6 0.002921605 -0.000032766 -0.002064945 23 8 0.000362794 0.000090971 0.000384387 ------------------------------------------------------------------- Cartesian Forces: Max 0.006685037 RMS 0.002094137 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 = 0.000000334 at pt 68 Maximum DWI gradient std dev = 0.004532296 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.18317 # 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 1 0 -2.894533 1.235190 -1.461523 2 6 0 -2.361449 0.723439 -0.646565 3 6 0 -2.361868 -0.722119 -0.647211 4 1 0 -2.895188 -1.232833 -1.462664 5 6 0 -1.636921 -1.400900 0.262991 6 1 0 -1.508498 -2.493274 0.198451 7 6 0 -1.059611 -0.761731 1.470802 8 1 0 -0.015099 -1.141094 1.645394 9 1 0 -1.668379 -1.122154 2.348576 10 6 0 -1.058988 0.760442 1.471385 11 1 0 -1.667254 1.120690 2.349576 12 1 0 -0.014128 1.138822 1.646037 13 6 0 -1.636044 1.400995 0.264186 14 1 0 -1.506969 2.493349 0.200580 15 1 0 -0.171492 1.380691 -1.864086 16 6 0 0.396722 0.677097 -1.255120 17 6 0 0.396730 -0.677040 -1.255174 18 1 0 -0.171475 -1.380592 -1.864196 19 6 0 1.416560 -1.137587 -0.264606 20 8 0 1.818794 -2.223378 0.112944 21 8 0 2.018642 -0.000024 0.312648 22 6 0 1.416555 1.137580 -0.264525 23 8 0 1.818782 2.223346 0.113100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100102 0.000000 3 C 2.185840 1.445558 0.000000 4 H 2.468023 2.185840 1.100102 0.000000 5 C 3.391829 2.421786 1.347129 2.142281 0.000000 6 H 4.310226 3.433484 2.140180 2.504181 1.101789 7 C 3.994141 2.895471 2.486648 3.492349 1.483452 8 H 4.857036 3.772919 3.307401 4.238320 2.146822 9 H 4.645146 3.585725 3.100918 4.005354 2.104365 10 C 3.492357 2.486661 2.895502 3.994173 2.542758 11 H 4.005472 3.101061 3.585968 4.645436 3.273098 12 H 4.238272 3.307338 3.772793 4.856880 3.316091 13 C 2.142279 1.347131 2.421793 3.391829 2.801895 14 H 2.504174 2.140180 3.433488 4.310217 3.896916 15 H 2.756480 2.590415 3.271138 3.796073 3.795943 16 C 3.344612 2.824888 3.152329 3.811506 3.280006 17 C 3.812035 3.152665 2.825157 3.344949 2.639041 18 H 3.797302 3.271935 2.590842 2.757113 2.583190 19 C 5.064406 4.228790 3.820408 4.476113 3.109894 20 O 6.054427 5.170591 4.506611 5.068071 3.555411 21 O 5.367749 4.541881 4.542204 5.368173 3.915107 22 C 4.475245 3.819789 4.228642 5.064142 4.005730 23 O 5.066678 4.505679 5.170268 6.053901 5.009941 6 7 8 9 10 6 H 0.000000 7 C 2.195135 0.000000 8 H 2.480378 1.124902 0.000000 9 H 2.555106 1.127382 1.796708 0.000000 10 C 3.522653 1.522173 2.176195 2.164483 0.000000 11 H 4.208715 2.164482 2.888107 2.242844 1.127381 12 H 4.185781 2.176199 2.279916 2.888272 1.124903 13 C 3.896911 2.542751 3.316235 3.272920 1.483452 14 H 4.986623 3.522661 4.185969 4.208539 2.195130 15 H 4.587945 4.062044 4.324385 5.123614 3.506811 16 C 3.974164 3.409073 3.447955 4.526430 3.091903 17 C 3.006929 3.091771 2.966184 4.177298 3.408752 18 H 2.698185 3.506278 3.521227 4.478277 4.061749 19 C 3.257034 3.047020 2.386998 4.042994 3.569946 20 O 3.339315 3.502200 2.623529 4.286154 4.362358 21 O 4.320885 3.375968 2.685955 4.358704 3.375320 22 C 4.685443 3.570734 3.299966 4.631577 3.046954 23 O 5.772744 4.363391 4.126803 5.324473 3.502369 11 12 13 14 15 11 H 0.000000 12 H 1.796698 0.000000 13 C 2.104376 2.146825 0.000000 14 H 2.555009 2.480456 1.101791 0.000000 15 H 4.478823 3.521964 2.583576 2.698954 0.000000 16 C 4.177393 2.966260 2.639026 3.006971 1.090298 17 C 4.526156 3.447200 3.280069 3.974249 2.219888 18 H 5.123441 4.323649 3.796340 4.588492 2.761283 19 C 4.630732 3.298403 4.005298 4.684775 3.379640 20 O 5.323330 4.124847 5.009477 5.771992 4.567186 21 O 4.357856 2.684595 3.914324 4.319653 3.382489 22 C 4.042733 2.386860 3.109226 3.255984 2.267067 23 O 4.286038 2.624052 3.554562 3.337840 2.929253 16 17 18 19 20 16 C 0.000000 17 C 1.354137 0.000000 18 H 2.219889 1.090298 0.000000 19 C 2.305269 1.494451 2.267068 0.000000 20 O 3.508082 2.507025 2.929256 1.217899 0.000000 21 O 2.355210 2.355211 3.382489 1.410593 2.241232 22 C 1.494451 2.305271 3.379642 2.275166 3.405923 23 O 2.507023 3.508083 4.567186 3.405923 4.446724 21 22 23 21 O 0.000000 22 C 1.410595 0.000000 23 O 2.241236 1.217898 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): 1.1731467 0.8309067 0.6528514 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 465.0693308137 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000248 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.769590706612E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9984 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=2.71D-03 Max=3.10D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.68D-04 Max=4.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.36D-05 Max=8.14D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=3.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.26D-07 Max=6.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.18D-07 Max=1.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.94D-08 Max=2.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=2.82D-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 1 0.000111698 -0.000012405 -0.000081816 2 6 -0.000129848 0.000124850 0.000078326 3 6 -0.000131081 -0.000124723 0.000079358 4 1 0.000111475 0.000012389 -0.000081607 5 6 -0.006061179 -0.000671813 0.003880510 6 1 -0.000935258 -0.000061211 0.000610643 7 6 -0.002217904 -0.000020563 0.001691651 8 1 -0.000134397 0.000046762 -0.000282276 9 1 0.000204834 -0.000005040 0.000346987 10 6 -0.002220281 0.000019356 0.001692093 11 1 0.000204229 0.000004274 0.000346817 12 1 -0.000134808 -0.000046286 -0.000281935 13 6 -0.006059746 0.000671730 0.003880754 14 1 -0.000935051 0.000061216 0.000610732 15 1 0.000302199 -0.000008145 -0.000236407 16 6 0.005429920 -0.000095395 -0.004805592 17 6 0.005429269 0.000095903 -0.004804593 18 1 0.000301966 0.000008172 -0.000236083 19 6 0.002676674 0.000018884 -0.001864517 20 8 0.000494257 -0.000046397 0.000281980 21 8 0.000521776 0.000000250 0.000757488 22 6 0.002676668 -0.000018312 -0.001864860 23 8 0.000494588 0.000046504 0.000282348 ------------------------------------------------------------------- Cartesian Forces: Max 0.006061179 RMS 0.001908906 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 = 0.000000310 at pt 68 Maximum DWI gradient std dev = 0.004726085 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.44847 # 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 1 0 -2.891574 1.234914 -1.463914 2 6 0 -2.361898 0.723699 -0.646379 3 6 0 -2.362320 -0.722380 -0.647023 4 1 0 -2.892235 -1.232558 -1.465048 5 6 0 -1.651342 -1.402354 0.272264 6 1 0 -1.534701 -2.496519 0.215585 7 6 0 -1.065191 -0.761707 1.474917 8 1 0 -0.018217 -1.140077 1.637865 9 1 0 -1.663748 -1.122655 2.359270 10 6 0 -1.064574 0.760416 1.475501 11 1 0 -1.662638 1.121169 2.360265 12 1 0 -0.017260 1.137816 1.638517 13 6 0 -1.650462 1.402449 0.273459 14 1 0 -1.533166 2.496594 0.217718 15 1 0 -0.162717 1.380633 -1.871261 16 6 0 0.409741 0.676777 -1.266572 17 6 0 0.409747 -0.676719 -1.266624 18 1 0 -0.162708 -1.380534 -1.871363 19 6 0 1.422937 -1.137514 -0.269047 20 8 0 1.819851 -2.223483 0.113405 21 8 0 2.019748 -0.000024 0.313847 22 6 0 1.422933 1.137508 -0.268967 23 8 0 1.819840 2.223451 0.113561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100118 0.000000 3 C 2.185959 1.446080 0.000000 4 H 2.467472 2.185959 1.100117 0.000000 5 C 3.392295 2.422580 1.346455 2.141704 0.000000 6 H 4.311080 3.434682 2.139302 2.503003 1.101824 7 C 3.994859 2.896167 2.487312 3.493306 1.483367 8 H 4.849514 3.766201 3.300000 4.230438 2.144937 9 H 4.656438 3.595882 3.112237 4.018291 2.105702 10 C 3.493313 2.487323 2.896193 3.994887 2.543551 11 H 4.018402 3.112371 3.596110 4.656711 3.275369 12 H 4.230388 3.299935 3.766076 4.849358 3.315017 13 C 2.141702 1.346456 2.422587 3.392295 2.804803 14 H 2.502997 2.139303 3.434686 4.311072 3.901119 15 H 2.762937 2.601594 3.280194 3.800532 3.815195 16 C 3.353973 2.840567 3.166354 3.819424 3.307395 17 C 3.819945 3.166684 2.840835 3.354313 2.672603 18 H 3.801748 3.280978 2.602012 2.763569 2.609913 19 C 5.066668 4.234557 3.826666 4.478858 3.132787 20 O 6.053591 5.172057 4.508005 5.067268 3.570528 21 O 5.367176 4.543636 4.543961 5.367605 3.930033 22 C 4.477985 3.826045 4.234412 5.066409 4.024301 23 O 5.065871 4.507072 5.171737 6.053070 5.022027 6 7 8 9 10 6 H 0.000000 7 C 2.194522 0.000000 8 H 2.482446 1.125108 0.000000 9 H 2.549419 1.127224 1.796803 0.000000 10 C 3.523639 1.522123 2.175568 2.164720 0.000000 11 H 4.207575 2.164719 2.887770 2.243825 1.127222 12 H 4.187571 2.175572 2.277893 2.887930 1.125110 13 C 3.901115 2.543544 3.315157 3.275200 1.483367 14 H 4.993114 3.523646 4.187751 4.207405 2.194518 15 H 4.611894 4.074431 4.323057 5.139741 3.521198 16 C 4.005927 3.429347 3.452515 4.547971 3.114412 17 C 3.047866 3.114275 2.972189 4.200636 3.429027 18 H 2.735533 3.520655 3.520423 4.496429 4.074129 19 C 3.290803 3.061605 2.390240 4.054121 3.582359 20 O 3.367196 3.509127 2.622259 4.288495 4.367936 21 O 4.344680 3.383059 2.684408 4.360297 3.382417 22 C 4.710471 3.583143 3.301562 4.641505 3.061545 23 O 5.791500 4.368966 4.124957 5.326821 3.509301 11 12 13 14 15 11 H 0.000000 12 H 1.796794 0.000000 13 C 2.105712 2.144939 0.000000 14 H 2.549325 2.482523 1.101825 0.000000 15 H 4.496987 3.521173 2.610304 2.736300 0.000000 16 C 4.200736 2.972276 2.672588 3.047907 1.090307 17 C 4.547692 3.451770 3.307454 4.006007 2.219459 18 H 5.139551 4.322326 3.815582 4.612433 2.761166 19 C 4.640658 3.300014 4.023867 4.709801 3.379712 20 O 5.325675 4.123018 5.021561 5.790745 4.567179 21 O 4.359457 2.683063 3.929249 4.343447 3.382907 22 C 4.053872 2.390115 3.132120 3.289756 2.267320 23 O 4.288398 2.622790 3.569679 3.365725 2.929231 16 17 18 19 20 16 C 0.000000 17 C 1.353496 0.000000 18 H 2.219459 1.090307 0.000000 19 C 2.305054 1.494673 2.267321 0.000000 20 O 3.507742 2.507060 2.929233 1.217842 0.000000 21 O 2.355399 2.355400 3.382907 1.410614 2.241407 22 C 1.494673 2.305056 3.379713 2.275022 3.405879 23 O 2.507060 3.507743 4.567179 3.405879 4.446934 21 22 23 21 O 0.000000 22 C 1.410617 0.000000 23 O 2.241410 1.217841 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): 1.1695998 0.8258182 0.6505726 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 464.5356219275 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000259 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000022 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) = -0.782010468442E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.67D-04 Max=4.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=7.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.12D-06 Max=3.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.12D-07 Max=5.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=9.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.88D-08 Max=2.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.30D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000095007 -0.000009869 -0.000065873 2 6 -0.000182959 0.000102259 0.000135352 3 6 -0.000184104 -0.000102193 0.000136263 4 1 0.000094778 0.000009847 -0.000065678 5 6 -0.005507046 -0.000531868 0.003503340 6 1 -0.000845096 -0.000037420 0.000547725 7 6 -0.002233688 -0.000019350 0.001637712 8 1 -0.000147830 0.000041998 -0.000236068 9 1 0.000154581 -0.000005674 0.000308597 10 6 -0.002235813 0.000018317 0.001638225 11 1 0.000154055 0.000005004 0.000308480 12 1 -0.000148184 -0.000041569 -0.000235768 13 6 -0.005506049 0.000531837 0.003503662 14 1 -0.000844948 0.000037430 0.000547802 15 1 0.000312795 -0.000008292 -0.000253164 16 6 0.004993825 -0.000072901 -0.004337703 17 6 0.004993210 0.000073350 -0.004336821 18 1 0.000312606 0.000008318 -0.000252907 19 6 0.002453302 0.000009576 -0.001681657 20 8 0.000600856 -0.000012515 0.000189971 21 8 0.000616273 0.000000205 0.000500275 22 6 0.002453375 -0.000009112 -0.001681999 23 8 0.000601055 0.000012621 0.000190236 ------------------------------------------------------------------- Cartesian Forces: Max 0.005507046 RMS 0.001747221 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 = 0.000000272 at pt 68 Maximum DWI gradient std dev = 0.004875689 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.71378 # 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 1 0 -2.888843 1.234676 -1.466040 2 6 0 -2.362540 0.723917 -0.646030 3 6 0 -2.362965 -0.722597 -0.646671 4 1 0 -2.889512 -1.232320 -1.467168 5 6 0 -1.665646 -1.403608 0.281422 6 1 0 -1.560510 -2.499334 0.232352 7 6 0 -1.071303 -0.761685 1.479264 8 1 0 -0.022078 -1.139087 1.631025 9 1 0 -1.660135 -1.123183 2.369692 10 6 0 -1.070692 0.760391 1.479850 11 1 0 -1.659040 1.121676 2.370682 12 1 0 -0.021133 1.136838 1.631686 13 6 0 -1.664764 1.403703 0.282619 14 1 0 -1.558970 2.499409 0.234489 15 1 0 -0.152782 1.380472 -1.879474 16 6 0 0.422830 0.676502 -1.277893 17 6 0 0.422835 -0.676443 -1.277942 18 1 0 -0.152778 -1.380373 -1.879569 19 6 0 1.429325 -1.137458 -0.273420 20 8 0 1.821195 -2.223534 0.113730 21 8 0 2.021126 -0.000023 0.314688 22 6 0 1.429321 1.137453 -0.273341 23 8 0 1.821184 2.223503 0.113887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100129 0.000000 3 C 2.186053 1.446514 0.000000 4 H 2.466996 2.186053 1.100129 0.000000 5 C 3.392694 2.423260 1.345878 2.141204 0.000000 6 H 4.311824 3.435717 2.138553 2.501987 1.101852 7 C 3.995463 2.896754 2.487874 3.494115 1.483284 8 H 4.841993 3.759458 3.292585 4.222519 2.143062 9 H 4.667125 3.605514 3.122961 4.030480 2.107021 10 C 3.494121 2.487884 2.896777 3.995487 2.544227 11 H 4.030585 3.123088 3.605728 4.667382 3.277516 12 H 4.222468 3.292519 3.759333 4.841839 3.313835 13 C 2.141202 1.345879 2.423266 3.392695 2.807311 14 H 2.501981 2.138554 3.435720 4.311819 3.904756 15 H 2.770960 2.614476 3.290534 3.806097 3.835275 16 C 3.363649 2.856534 3.180656 3.827667 3.334674 17 C 3.828180 3.180980 2.856801 3.363992 2.705945 18 H 3.807301 3.291307 2.614887 2.771589 2.638028 19 C 5.069116 4.240495 3.833131 4.481784 3.155556 20 O 6.053044 5.173813 4.509791 5.066804 3.585870 21 O 5.366868 4.545723 4.546051 5.367302 3.945053 22 C 4.480906 3.832508 4.240353 5.068862 4.042719 23 O 5.065402 4.508856 5.173496 6.052529 5.034082 6 7 8 9 10 6 H 0.000000 7 C 2.193977 0.000000 8 H 2.484619 1.125316 0.000000 9 H 2.544000 1.127061 1.796974 0.000000 10 C 3.524483 1.522077 2.174963 2.164975 0.000000 11 H 4.206409 2.164974 2.887523 2.244860 1.127059 12 H 4.189220 2.174967 2.275925 2.887677 1.125318 13 C 3.904752 2.544221 3.313970 3.277354 1.483285 14 H 4.998744 3.524489 4.189391 4.206245 2.193974 15 H 4.636206 4.088232 4.323062 5.157113 3.537247 16 C 4.037377 3.450033 3.457760 4.569736 3.137322 17 C 3.088297 3.137180 2.978939 4.224166 3.449714 18 H 2.773805 3.536697 3.521302 4.516026 4.087925 19 C 3.324098 3.076727 2.394469 4.065835 3.595257 20 O 3.395006 3.516850 2.622187 4.291829 4.374140 21 O 4.368232 3.391089 2.684193 4.363051 3.390453 22 C 4.735086 3.596036 3.303907 4.651972 3.076673 23 O 5.809912 4.375167 4.123874 5.329967 3.517029 11 12 13 14 15 11 H 0.000000 12 H 1.796966 0.000000 13 C 2.107031 2.143063 0.000000 14 H 2.543911 2.484693 1.101853 0.000000 15 H 4.516594 3.522064 2.638423 2.774568 0.000000 16 C 4.224270 2.979036 2.705931 3.088336 1.090323 17 C 4.569452 3.457026 3.334730 4.037454 2.219025 18 H 5.156909 4.322336 3.835653 4.636737 2.760845 19 C 4.651125 3.302375 4.042285 4.734415 3.379711 20 O 5.328818 4.121949 5.033615 5.809156 4.567090 21 O 4.362218 2.682864 3.944269 4.367000 3.383193 22 C 4.065597 2.394356 3.154891 3.323056 2.267548 23 O 4.291748 2.622725 3.585021 3.393540 2.929289 16 17 18 19 20 16 C 0.000000 17 C 1.352945 0.000000 18 H 2.219025 1.090322 0.000000 19 C 2.304875 1.494866 2.267548 0.000000 20 O 3.507456 2.507121 2.929288 1.217789 0.000000 21 O 2.355536 2.355536 3.383192 1.410623 2.241508 22 C 1.494866 2.304877 3.379712 2.274911 3.405823 23 O 2.507121 3.507457 4.567091 3.405822 4.447038 21 22 23 21 O 0.000000 22 C 1.410626 0.000000 23 O 2.241510 1.217788 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): 1.1661409 0.8206010 0.6482108 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 463.9933543175 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000268 0.000000 0.000197 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.793387969660E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.07D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.66D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.28D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.36D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.11D-06 Max=3.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.00D-07 Max=5.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.12D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.82D-08 Max=1.89D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=2.55D-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 1 0.000080744 -0.000008199 -0.000052423 2 6 -0.000238370 0.000085362 0.000192155 3 6 -0.000239387 -0.000085346 0.000192921 4 1 0.000080522 0.000008175 -0.000052249 5 6 -0.005011592 -0.000419489 0.003165000 6 1 -0.000761582 -0.000019356 0.000489566 7 6 -0.002232788 -0.000018207 0.001581049 8 1 -0.000157259 0.000037792 -0.000195329 9 1 0.000111011 -0.000006105 0.000275526 10 6 -0.002234680 0.000017331 0.001581601 11 1 0.000110557 0.000005521 0.000275451 12 1 -0.000157565 -0.000037405 -0.000195069 13 6 -0.005010948 0.000419498 0.003165382 14 1 -0.000761484 0.000019370 0.000489632 15 1 0.000319480 -0.000007593 -0.000263923 16 6 0.004610751 -0.000055778 -0.003933608 17 6 0.004610194 0.000056171 -0.003932849 18 1 0.000319331 0.000007618 -0.000263725 19 6 0.002253672 0.000004027 -0.001519115 20 8 0.000682099 0.000012014 0.000109384 21 8 0.000691285 0.000000171 0.000300513 22 6 0.002253787 -0.000003651 -0.001519444 23 8 0.000682220 -0.000011920 0.000109555 ------------------------------------------------------------------- Cartesian Forces: Max 0.005011592 RMS 0.001605530 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 = 0.000000231 at pt 69 Maximum DWI gradient std dev = 0.004963567 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.97908 # 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 1 0 -2.886353 1.234464 -1.467903 2 6 0 -2.363409 0.724099 -0.645491 3 6 0 -2.363836 -0.722779 -0.646130 4 1 0 -2.887029 -1.232108 -1.469025 5 6 0 -1.679804 -1.404681 0.290442 6 1 0 -1.585788 -2.501741 0.248654 7 6 0 -1.077924 -0.761666 1.483826 8 1 0 -0.026646 -1.138123 1.624899 9 1 0 -1.657548 -1.123731 2.379837 10 6 0 -1.077318 0.760370 1.484413 11 1 0 -1.656466 1.122204 2.380824 12 1 0 -0.025712 1.135885 1.625568 13 6 0 -1.678920 1.404777 0.291639 14 1 0 -1.584245 2.501816 0.250796 15 1 0 -0.141734 1.380248 -1.888661 16 6 0 0.435998 0.676264 -1.289096 17 6 0 0.436001 -0.676204 -1.289144 18 1 0 -0.141735 -1.380148 -1.888750 19 6 0 1.435720 -1.137414 -0.277719 20 8 0 1.822808 -2.223541 0.113916 21 8 0 2.022765 -0.000023 0.315216 22 6 0 1.435716 1.137410 -0.277641 23 8 0 1.822798 2.223510 0.114073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100138 0.000000 3 C 2.186123 1.446878 0.000000 4 H 2.466572 2.186122 1.100138 0.000000 5 C 3.393025 2.423838 1.345384 2.140770 0.000000 6 H 4.312454 3.436601 2.137920 2.501123 1.101873 7 C 3.995955 2.897233 2.488332 3.494783 1.483204 8 H 4.834513 3.752733 3.285201 4.214617 2.141206 9 H 4.677194 3.614599 3.133063 4.041918 2.108317 10 C 3.494788 2.488341 2.897253 3.995976 2.544799 11 H 4.042019 3.133183 3.614800 4.677436 3.279541 12 H 4.214564 3.285134 3.752608 4.834360 3.312561 13 C 2.140769 1.345385 2.423843 3.393026 2.809458 14 H 2.501118 2.137921 3.436605 4.312450 3.907867 15 H 2.780509 2.629039 3.302173 3.812761 3.856162 16 C 3.373659 2.872837 3.195277 3.836244 3.361829 17 C 3.836748 3.195595 2.873103 3.374006 2.739051 18 H 3.813953 3.302935 2.629444 2.781138 2.667421 19 C 5.071751 4.246630 3.839828 4.484901 3.178165 20 O 6.052780 5.175876 4.511979 5.066677 3.601387 21 O 5.366835 4.548168 4.548498 5.367274 3.960139 22 C 4.484019 3.839204 4.246491 5.071503 4.060962 23 O 5.065270 4.511042 5.175561 6.052270 5.046097 6 7 8 9 10 6 H 0.000000 7 C 2.193499 0.000000 8 H 2.486851 1.125525 0.000000 9 H 2.538897 1.126894 1.797215 0.000000 10 C 3.525196 1.522036 2.174378 2.165245 0.000000 11 H 4.205249 2.165244 2.887354 2.245936 1.126893 12 H 4.190710 2.174383 2.274008 2.887503 1.125527 13 C 3.907864 2.544794 3.312692 3.279387 1.483204 14 H 5.003558 3.525201 4.190875 4.205090 2.193496 15 H 4.660820 4.103403 4.324413 5.175682 3.554884 16 C 4.068416 3.471123 3.463728 4.591730 3.160625 17 C 3.128105 3.160480 2.986479 4.247899 3.470806 18 H 2.812784 3.554327 3.523855 4.536989 4.103092 19 C 3.356780 3.092351 2.399682 4.078125 3.608608 20 O 3.422584 3.525334 2.623296 4.296145 4.380949 21 O 4.391433 3.400003 2.685261 4.366931 3.399372 22 C 4.759190 3.609382 3.306994 4.662964 3.092302 23 O 5.827913 4.381972 4.123544 5.333902 3.525518 11 12 13 14 15 11 H 0.000000 12 H 1.797208 0.000000 13 C 2.108327 2.141207 0.000000 14 H 2.538812 2.486924 1.101875 0.000000 15 H 4.537566 3.524625 2.667819 2.813544 0.000000 16 C 4.248009 2.986586 2.739039 3.128144 1.090341 17 C 4.591443 3.463003 3.361881 4.068491 2.218601 18 H 5.175465 4.323693 3.856533 4.661345 2.760396 19 C 4.662117 3.305477 4.060528 4.758520 3.379662 20 O 5.332751 4.121634 5.045630 5.827156 4.566950 21 O 4.366105 2.683947 3.959355 4.390202 3.383383 22 C 4.077899 2.399580 3.177503 3.355743 2.267753 23 O 4.296080 2.623839 3.600539 3.421123 2.929406 16 17 18 19 20 16 C 0.000000 17 C 1.352468 0.000000 18 H 2.218601 1.090341 0.000000 19 C 2.304725 1.495036 2.267753 0.000000 20 O 3.507215 2.507203 2.929405 1.217739 0.000000 21 O 2.355634 2.355634 3.383382 1.410621 2.241548 22 C 1.495036 2.304726 3.379663 2.274824 3.405752 23 O 2.507203 3.507216 4.566951 3.405751 4.447051 21 22 23 21 O 0.000000 22 C 1.410624 0.000000 23 O 2.241550 1.217738 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): 1.1627700 0.8152676 0.6457673 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 463.4431471625 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000274 0.000000 0.000184 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) = -0.803846905123E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.05D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.25D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.09D-06 Max=3.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.89D-07 Max=5.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.77D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.09D-09 Max=2.45D-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 1 0.000067774 -0.000007016 -0.000040669 2 6 -0.000296261 0.000072166 0.000246381 3 6 -0.000297133 -0.000072186 0.000247001 4 1 0.000067571 0.000006991 -0.000040519 5 6 -0.004565487 -0.000328370 0.002860448 6 1 -0.000684866 -0.000005990 0.000436317 7 6 -0.002214322 -0.000016927 0.001521652 8 1 -0.000163118 0.000034027 -0.000159575 9 1 0.000073724 -0.000006428 0.000246876 10 6 -0.002215996 0.000016190 0.001522213 11 1 0.000073333 0.000005920 0.000246830 12 1 -0.000163384 -0.000033680 -0.000159350 13 6 -0.004565129 0.000328408 0.002860866 14 1 -0.000684808 0.000006006 0.000436376 15 1 0.000323030 -0.000006513 -0.000269585 16 6 0.004273339 -0.000042565 -0.003583425 17 6 0.004272859 0.000042907 -0.003582790 18 1 0.000322918 0.000006534 -0.000269440 19 6 0.002076421 0.000000998 -0.001376213 20 8 0.000739728 0.000028715 0.000040569 21 8 0.000743436 0.000000146 0.000151892 22 6 0.002076561 -0.000000703 -0.001376508 23 8 0.000739809 -0.000028632 0.000040650 ------------------------------------------------------------------- Cartesian Forces: Max 0.004565487 RMS 0.001480470 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 = 0.000000192 at pt 69 Maximum DWI gradient std dev = 0.004981756 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 4.24439 # 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 1 0 -2.884139 1.234271 -1.469491 2 6 0 -2.364540 0.724251 -0.644740 3 6 0 -2.364970 -0.722931 -0.645377 4 1 0 -2.884822 -1.231916 -1.470607 5 6 0 -1.693788 -1.405591 0.299298 6 1 0 -1.610424 -2.503767 0.264415 7 6 0 -1.085016 -0.761649 1.488583 8 1 0 -0.031872 -1.137184 1.619504 9 1 0 -1.655972 -1.124294 2.389700 10 6 0 -1.084415 0.760351 1.489172 11 1 0 -1.654903 1.122747 2.390684 12 1 0 -0.030950 1.134957 1.620180 13 6 0 -1.692903 1.405686 0.300497 14 1 0 -1.608878 2.503843 0.266560 15 1 0 -0.129624 1.379992 -1.898751 16 6 0 0.449253 0.676058 -1.300198 17 6 0 0.449255 -0.675997 -1.300244 18 1 0 -0.129630 -1.379892 -1.898834 19 6 0 1.442122 -1.137377 -0.281946 20 8 0 1.824669 -2.223511 0.113964 21 8 0 2.024638 -0.000023 0.315483 22 6 0 1.442118 1.137374 -0.281869 23 8 0 1.824658 2.223481 0.114122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100144 0.000000 3 C 2.186170 1.447182 0.000000 4 H 2.466188 2.186170 1.100144 0.000000 5 C 3.393291 2.424323 1.344962 2.140395 0.000000 6 H 4.312970 3.437347 2.137391 2.500399 1.101888 7 C 3.996341 2.897611 2.488688 3.495320 1.483126 8 H 4.827123 3.746075 3.277901 4.206790 2.139380 9 H 4.686638 3.623122 3.142525 4.052607 2.109582 10 C 3.495325 2.488696 2.897628 3.996359 2.545278 11 H 4.052704 3.142640 3.623312 4.686866 3.281448 12 H 4.206735 3.277833 3.745951 4.826971 3.311215 13 C 2.140394 1.344963 2.424328 3.393292 2.811277 14 H 2.500396 2.137392 3.437350 4.312967 3.910493 15 H 2.791568 2.645257 3.315117 3.820535 3.877822 16 C 3.384046 2.889529 3.210267 3.845187 3.388846 17 C 3.845684 3.210579 2.889795 3.384397 2.771908 18 H 3.821715 3.315870 2.645657 2.792197 2.697969 19 C 5.074595 4.252993 3.846791 4.488240 3.200580 20 O 6.052806 5.178262 4.514578 5.066896 3.617026 21 O 5.367094 4.550987 4.551319 5.367539 3.975245 22 C 4.487353 3.846166 4.252857 5.074352 4.079011 23 O 5.065485 4.513639 5.177950 6.052300 5.058054 6 7 8 9 10 6 H 0.000000 7 C 2.193084 0.000000 8 H 2.489105 1.125735 0.000000 9 H 2.534138 1.126727 1.797518 0.000000 10 C 3.525788 1.522000 2.173815 2.165528 0.000000 11 H 4.204118 2.165527 2.887254 2.247042 1.126726 12 H 4.192035 2.173819 2.272141 2.887399 1.125736 13 C 3.910490 2.545273 3.311342 3.281300 1.483126 14 H 5.007611 3.525792 4.192193 4.203964 2.193081 15 H 4.685684 4.119882 4.327106 5.195382 3.574017 16 C 4.098972 3.492604 3.470445 4.613956 3.184310 17 C 3.167203 3.184161 2.994846 4.271842 3.492289 18 H 2.852279 3.573456 3.528054 4.559230 4.119568 19 C 3.388741 3.108435 2.405861 4.090972 3.622378 20 O 3.449788 3.534527 2.625548 4.301408 4.388325 21 O 4.414183 3.409719 2.687534 4.371871 3.409094 22 C 4.782714 3.623147 3.310812 4.674461 3.108392 23 O 5.845447 4.389345 4.123948 5.338599 3.534716 11 12 13 14 15 11 H 0.000000 12 H 1.797512 0.000000 13 C 2.109592 2.139380 0.000000 14 H 2.534057 2.489175 1.101889 0.000000 15 H 4.559813 3.528832 2.698368 2.853034 0.000000 16 C 4.271957 2.994961 2.771897 3.167243 1.090361 17 C 4.613665 3.469730 3.388896 4.099045 2.218198 18 H 5.195154 4.326392 3.878186 4.686204 2.759884 19 C 4.673615 3.309309 4.078577 4.782044 3.379585 20 O 5.337445 4.122053 5.057586 5.844690 4.566785 21 O 4.371051 2.686234 3.974462 4.412955 3.383506 22 C 4.090757 2.405769 3.199922 3.387711 2.267939 23 O 4.301359 2.626095 3.616180 3.448334 2.929564 16 17 18 19 20 16 C 0.000000 17 C 1.352055 0.000000 18 H 2.218198 1.090361 0.000000 19 C 2.304599 1.495188 2.267939 0.000000 20 O 3.507011 2.507299 2.929562 1.217692 0.000000 21 O 2.355705 2.355705 3.383505 1.410610 2.241540 22 C 1.495189 2.304600 3.379586 2.274752 3.405669 23 O 2.507300 3.507012 4.566785 3.405667 4.446992 21 22 23 21 O 0.000000 22 C 1.410613 0.000000 23 O 2.241541 1.217691 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): 1.1594865 0.8098318 0.6432449 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 462.8857523570 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000278 0.000000 0.000172 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) = -0.813490853840E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.64D-04 Max=4.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.23D-05 Max=7.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=2.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.79D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.07D-07 Max=8.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.72D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=2.36D-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 1 0.000055386 -0.000006106 -0.000030114 2 6 -0.000356544 0.000061390 0.000296871 3 6 -0.000357259 -0.000061433 0.000297349 4 1 0.000055210 0.000006082 -0.000029990 5 6 -0.004161013 -0.000254246 0.002585276 6 1 -0.000614619 0.000003554 0.000387807 7 6 -0.002178370 -0.000015470 0.001459089 8 1 -0.000165855 0.000030590 -0.000128306 9 1 0.000042202 -0.000006642 0.000221832 10 6 -0.002179849 0.000014854 0.001459636 11 1 0.000041867 0.000006202 0.000221809 12 1 -0.000166086 -0.000030279 -0.000128112 13 6 -0.004160876 0.000254306 0.002585711 14 1 -0.000614595 -0.000003538 0.000387859 15 1 0.000324021 -0.000005365 -0.000270973 16 6 0.003975129 -0.000032240 -0.003278679 17 6 0.003974736 0.000032536 -0.003278172 18 1 0.000323942 0.000005384 -0.000270874 19 6 0.001918720 -0.000000384 -0.001250636 20 8 0.000776394 0.000039149 -0.000016743 21 8 0.000772135 0.000000118 0.000047000 22 6 0.001918860 0.000000619 -0.001250896 23 8 0.000776463 -0.000039079 -0.000016745 ------------------------------------------------------------------- Cartesian Forces: Max 0.004161013 RMS 0.001369084 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 = 0.000000158 at pt 69 Maximum DWI gradient std dev = 0.004928590 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 4.50970 # 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 1 0 -2.882254 1.234095 -1.470782 2 6 0 -2.365974 0.724378 -0.643758 3 6 0 -2.366406 -0.723058 -0.644393 4 1 0 -2.882943 -1.231740 -1.471893 5 6 0 -1.707568 -1.406351 0.307970 6 1 0 -1.634324 -2.505445 0.279573 7 6 0 -1.092534 -0.761635 1.493511 8 1 0 -0.037699 -1.136271 1.614842 9 1 0 -1.655377 -1.124865 2.399275 10 6 0 -1.091937 0.760335 1.494102 11 1 0 -1.654319 1.123301 2.400257 12 1 0 -0.036787 1.134056 1.615526 13 6 0 -1.706682 1.406447 0.309170 14 1 0 -1.632777 2.505521 0.281722 15 1 0 -0.116505 1.379731 -1.909668 16 6 0 0.462612 0.675880 -1.311217 17 6 0 0.462612 -0.675817 -1.311261 18 1 0 -0.116513 -1.379630 -1.909748 19 6 0 1.448533 -1.137345 -0.286102 20 8 0 1.826750 -2.223454 0.113879 21 8 0 2.026706 -0.000022 0.315545 22 6 0 1.448529 1.137343 -0.286025 23 8 0 1.826740 2.223424 0.114037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100148 0.000000 3 C 2.186198 1.447436 0.000000 4 H 2.465835 2.186198 1.100147 0.000000 5 C 3.393494 2.424725 1.344601 2.140072 0.000000 6 H 4.313377 3.437965 2.136951 2.499801 1.101897 7 C 3.996632 2.897896 2.488951 3.495739 1.483049 8 H 4.819876 3.739539 3.270744 4.199103 2.137597 9 H 4.695450 3.631073 3.151337 4.062546 2.110809 10 C 3.495743 2.488957 2.897911 3.996648 2.545671 11 H 4.062640 3.151447 3.631254 4.695666 3.283237 12 H 4.199046 3.270674 3.739416 4.819725 3.309816 13 C 2.140071 1.344602 2.424729 3.393495 2.812799 14 H 2.499798 2.136952 3.437968 4.313375 3.912676 15 H 2.804139 2.663104 3.329368 3.829440 3.900212 16 C 3.394877 2.906673 3.225681 3.854552 3.415718 17 C 3.855041 3.225989 2.906938 3.395231 2.804509 18 H 3.830609 3.330113 2.663499 2.804768 2.729549 19 C 5.077687 4.259623 3.854058 4.491847 3.222771 20 O 6.053141 5.180990 4.517602 5.067483 3.632730 21 O 5.367672 4.554191 4.554525 5.368121 3.990316 22 C 4.490957 3.853433 4.259490 5.077450 4.096848 23 O 5.066068 4.516662 5.180679 6.052639 5.069932 6 7 8 9 10 6 H 0.000000 7 C 2.192728 0.000000 8 H 2.491344 1.125944 0.000000 9 H 2.529739 1.126560 1.797873 0.000000 10 C 3.526270 1.521970 2.173272 2.165821 0.000000 11 H 4.203034 2.165819 2.887214 2.248167 1.126558 12 H 4.193192 2.173277 2.270327 2.887356 1.125946 13 C 3.912673 2.545667 3.309940 3.283095 1.483050 14 H 5.010967 3.526274 4.193344 4.202885 2.192726 15 H 4.710747 4.137597 4.331125 5.216140 3.594547 16 C 4.128992 3.514459 3.477933 4.636411 3.208360 17 C 3.205532 3.208207 3.004065 4.295998 3.514146 18 H 2.892116 3.593982 3.533860 4.582650 4.137282 19 C 3.419896 3.124932 2.412980 4.104346 3.636524 20 O 3.476494 3.544364 2.628883 4.307568 4.396220 21 O 4.436393 3.420134 2.690911 4.377778 3.419514 22 C 4.805600 3.637289 3.315342 4.686434 3.124894 23 O 5.862471 4.397236 4.125057 5.344015 3.544557 11 12 13 14 15 11 H 0.000000 12 H 1.797868 0.000000 13 C 2.110819 2.137595 0.000000 14 H 2.529661 2.491412 1.101898 0.000000 15 H 4.583239 3.534643 2.729948 2.892866 0.000000 16 C 4.296117 3.004188 2.804500 3.205573 1.090379 17 C 4.636118 3.477229 3.415766 4.129063 2.217825 18 H 5.215904 4.330419 3.900572 4.711263 2.759362 19 C 4.685588 3.313853 4.096414 4.804932 3.379495 20 O 5.342859 4.123177 5.069464 5.861715 4.566610 21 O 4.376965 2.689626 3.989535 4.435167 3.383585 22 C 4.104142 2.412897 3.222117 3.418873 2.268105 23 O 4.307533 2.629434 3.631887 3.475047 2.929743 16 17 18 19 20 16 C 0.000000 17 C 1.351696 0.000000 18 H 2.217825 1.090379 0.000000 19 C 2.304492 1.495326 2.268104 0.000000 20 O 3.506837 2.507405 2.929740 1.217648 0.000000 21 O 2.355757 2.355756 3.383584 1.410591 2.241495 22 C 1.495326 2.304494 3.379495 2.274689 3.405574 23 O 2.507406 3.506838 4.566611 3.405572 4.446878 21 22 23 21 O 0.000000 22 C 1.410594 0.000000 23 O 2.241496 1.217647 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): 1.1562897 0.8043080 0.6406470 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 462.3219990571 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000281 0.000000 0.000160 Rot= 1.000000 0.000000 0.000011 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) = -0.822405821218E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.03D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.63D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=7.84D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.06D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.70D-07 Max=4.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.05D-07 Max=8.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.68D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.92D-09 Max=2.33D-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 1 0.000043156 -0.000005356 -0.000020452 2 6 -0.000418881 0.000052222 0.000343116 3 6 -0.000419438 -0.000052280 0.000343468 4 1 0.000043008 0.000005334 -0.000020353 5 6 -0.003791981 -0.000194155 0.002335777 6 1 -0.000550337 0.000010016 0.000343730 7 6 -0.002125872 -0.000013883 0.001392982 8 1 -0.000165905 0.000027392 -0.000101068 9 1 0.000015895 -0.000006732 0.000199712 10 6 -0.002127173 0.000013373 0.001393503 11 1 0.000015609 0.000006352 0.000199703 12 1 -0.000166106 -0.000027116 -0.000100902 13 6 -0.003792014 0.000194228 0.002336211 14 1 -0.000550337 -0.000010000 0.000343777 15 1 0.000322902 -0.000004346 -0.000268858 16 6 0.003710515 -0.000024086 -0.003012183 17 6 0.003710216 0.000024340 -0.003011802 18 1 0.000322854 0.000004363 -0.000268798 19 6 0.001777455 -0.000000752 -0.001139716 20 8 0.000795081 0.000044802 -0.000063127 21 8 0.000778610 0.000000095 -0.000021584 22 6 0.001777581 0.000000933 -0.001139933 23 8 0.000795161 -0.000044745 -0.000063202 ------------------------------------------------------------------- Cartesian Forces: Max 0.003792014 RMS 0.001268938 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 = 0.000000130 at pt 69 Maximum DWI gradient std dev = 0.004807545 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 4.77501 # 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 1 0 -2.880764 1.233932 -1.471748 2 6 0 -2.367753 0.724483 -0.642526 3 6 0 -2.368187 -0.723163 -0.643161 4 1 0 -2.881459 -1.231578 -1.472855 5 6 0 -1.721117 -1.406978 0.316436 6 1 0 -1.657411 -2.506808 0.294080 7 6 0 -1.100423 -0.761623 1.498583 8 1 0 -0.044062 -1.135389 1.610909 9 1 0 -1.655719 -1.125439 2.408555 10 6 0 -1.099831 0.760321 1.499176 11 1 0 -1.654672 1.123858 2.409536 12 1 0 -0.043159 1.133184 1.611600 13 6 0 -1.720232 1.407074 0.317638 14 1 0 -1.655863 2.506885 0.296234 15 1 0 -0.102424 1.379484 -1.921339 16 6 0 0.476093 0.675724 -1.322173 17 6 0 0.476093 -0.675660 -1.322216 18 1 0 -0.102434 -1.379382 -1.921417 19 6 0 1.454954 -1.137316 -0.290191 20 8 0 1.829026 -2.223378 0.113670 21 8 0 2.028927 -0.000022 0.315463 22 6 0 1.454952 1.137315 -0.290115 23 8 0 1.829015 2.223348 0.113827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100149 0.000000 3 C 2.186210 1.447647 0.000000 4 H 2.465511 2.186210 1.100149 0.000000 5 C 3.393640 2.425051 1.344294 2.139795 0.000000 6 H 4.313685 3.438468 2.136589 2.499313 1.101901 7 C 3.996839 2.898100 2.489130 3.496054 1.482975 8 H 4.812831 3.733180 3.263789 4.191620 2.135869 9 H 4.703628 3.638447 3.159494 4.071737 2.111990 10 C 3.496057 2.489136 2.898113 3.996852 2.545988 11 H 4.071828 3.159600 3.638619 4.703833 3.284907 12 H 4.191561 3.263718 3.733058 4.812682 3.308385 13 C 2.139794 1.344295 2.425055 3.393641 2.814052 14 H 2.499310 2.136590 3.438471 4.313684 3.914459 15 H 2.818242 2.682555 3.344928 3.839508 3.923286 16 C 3.406238 2.924338 3.241584 3.864409 3.442443 17 C 3.864892 3.241887 2.924602 3.406595 2.836853 18 H 3.840668 3.345666 2.682946 2.818871 2.762043 19 C 5.081077 4.266559 3.861673 4.495782 3.244710 20 O 6.053814 5.184078 4.521065 5.068470 3.648443 21 O 5.368597 4.557790 4.558125 5.369051 4.005291 22 C 4.494888 3.861048 4.266428 5.080845 4.114455 23 O 5.067051 4.520125 5.183769 6.053316 5.081708 6 7 8 9 10 6 H 0.000000 7 C 2.192427 0.000000 8 H 2.493537 1.126151 0.000000 9 H 2.525705 1.126395 1.798271 0.000000 10 C 3.526654 1.521945 2.172752 2.166119 0.000000 11 H 4.202011 2.166118 2.887224 2.249297 1.126394 12 H 4.194188 2.172757 2.268573 2.887362 1.126153 13 C 3.914457 2.545985 3.308506 3.284770 1.482975 14 H 5.013694 3.526656 4.194334 4.201866 2.192425 15 H 4.735962 4.156466 4.336447 5.237876 3.616366 16 C 4.158440 3.536669 3.486210 4.659092 3.232754 17 C 3.243047 3.232599 3.014155 4.320367 3.536358 18 H 2.932145 3.615800 3.541225 4.607151 4.156151 19 C 3.450174 3.141784 2.420999 4.118211 3.650999 20 O 3.502588 3.554769 2.633230 4.314558 4.404576 21 O 4.457973 3.431128 2.695278 4.384543 3.430515 22 C 4.827807 3.651759 3.320560 4.698845 3.141751 23 O 5.878949 4.405588 4.126837 5.350095 3.554965 11 12 13 14 15 11 H 0.000000 12 H 1.798266 0.000000 13 C 2.112000 2.135866 0.000000 14 H 2.525631 2.493603 1.101902 0.000000 15 H 4.607743 3.542010 2.762441 2.932888 0.000000 16 C 4.320490 3.014285 2.836846 3.243089 1.090395 17 C 4.658797 3.485515 3.442490 4.158510 2.217487 18 H 5.237634 4.335748 3.923643 4.736475 2.758867 19 C 4.698000 3.319085 4.114023 4.827140 3.379402 20 O 5.348938 4.124970 5.081241 5.878194 4.566440 21 O 4.383737 2.694007 4.004512 4.456752 3.383634 22 C 4.118016 2.420924 3.244060 3.449159 2.268250 23 O 4.314537 2.633784 3.647602 3.501149 2.929926 16 17 18 19 20 16 C 0.000000 17 C 1.351384 0.000000 18 H 2.217487 1.090395 0.000000 19 C 2.304402 1.495450 2.268249 0.000000 20 O 3.506688 2.507514 2.929922 1.217605 0.000000 21 O 2.355796 2.355796 3.383632 1.410567 2.241426 22 C 1.495451 2.304403 3.379402 2.274631 3.405470 23 O 2.507515 3.506689 4.566441 3.405468 4.446726 21 22 23 21 O 0.000000 22 C 1.410570 0.000000 23 O 2.241427 1.217604 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): 1.1531787 0.7987104 0.6379776 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 461.7527561338 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000283 0.000000 0.000149 Rot= 1.000000 0.000000 0.000018 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) = -0.830663481390E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.62D-04 Max=4.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=7.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.05D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.61D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.03D-07 Max=8.50D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.63D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=2.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000030861 -0.000004707 -0.000011510 2 6 -0.000482716 0.000044164 0.000384916 3 6 -0.000483127 -0.000044230 0.000385158 4 1 0.000030743 0.000004686 -0.000011433 5 6 -0.003453636 -0.000145877 0.002108958 6 1 -0.000491505 0.000014004 0.000303762 7 6 -0.002058400 -0.000012244 0.001323254 8 1 -0.000163685 0.000024400 -0.000077471 9 1 -0.000005734 -0.000006683 0.000179973 10 6 -0.002059540 0.000011828 0.001323736 11 1 -0.000005978 0.000006356 0.000179975 12 1 -0.000163859 -0.000024155 -0.000077330 13 6 -0.003453796 0.000145958 0.002109380 14 1 -0.000491523 -0.000013990 0.000303805 15 1 0.000320052 -0.000003563 -0.000263958 16 6 0.003474732 -0.000017578 -0.002777903 17 6 0.003474528 0.000017797 -0.002777643 18 1 0.000320030 0.000003579 -0.000263931 19 6 0.001649853 -0.000000515 -0.001041013 20 8 0.000798747 0.000046971 -0.000099320 21 8 0.000765142 0.000000073 -0.000060762 22 6 0.001649956 0.000000652 -0.001041183 23 8 0.000798854 -0.000046925 -0.000099459 ------------------------------------------------------------------- Cartesian Forces: Max 0.003474732 RMS 0.001178133 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 = 0.000000108 at pt 69 Maximum DWI gradient std dev = 0.004625546 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 5.04032 # 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 1 0 -2.879747 1.233783 -1.472357 2 6 0 -2.369922 0.724570 -0.641029 3 6 0 -2.370357 -0.723250 -0.641662 4 1 0 -2.880447 -1.231429 -1.473460 5 6 0 -1.734409 -1.407485 0.324679 6 1 0 -1.679617 -2.507893 0.307900 7 6 0 -1.108625 -0.761613 1.503766 8 1 0 -0.050893 -1.134541 1.607693 9 1 0 -1.656944 -1.126007 2.417532 10 6 0 -1.108038 0.760310 1.504361 11 1 0 -1.655907 1.124410 2.418512 12 1 0 -0.049999 1.132346 1.608389 13 6 0 -1.733525 1.407581 0.325883 14 1 0 -1.678069 2.507971 0.310057 15 1 0 -0.087426 1.379265 -1.933695 16 6 0 0.489719 0.675587 -1.333087 17 6 0 0.489718 -0.675523 -1.333129 18 1 0 -0.087436 -1.379163 -1.933773 19 6 0 1.461388 -1.137288 -0.294214 20 8 0 1.831468 -2.223289 0.113348 21 8 0 2.031253 -0.000022 0.315292 22 6 0 1.461386 1.137287 -0.294139 23 8 0 1.831458 2.223259 0.113504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100148 0.000000 3 C 2.186209 1.447820 0.000000 4 H 2.465213 2.186209 1.100148 0.000000 5 C 3.393735 2.425310 1.344032 2.139557 0.000000 6 H 4.313904 3.438867 2.136291 2.498919 1.101899 7 C 3.996972 2.898233 2.489237 3.496278 1.482903 8 H 4.806047 3.727055 3.257096 4.184408 2.134210 9 H 4.711166 3.645238 3.166992 4.080183 2.113117 10 C 3.496281 2.489242 2.898244 3.996984 2.546238 11 H 4.080271 3.167094 3.645402 4.711362 3.286456 12 H 4.184347 3.257024 3.726933 4.805899 3.306946 13 C 2.139556 1.344033 2.425313 3.393736 2.815067 14 H 2.498917 2.136293 3.438870 4.313903 3.915889 15 H 2.833912 2.703591 3.361800 3.850781 3.946997 16 C 3.418228 2.942599 3.258044 3.874846 3.469024 17 C 3.875323 3.258344 2.942862 3.418587 2.868944 18 H 3.851933 3.362532 2.703979 2.834541 2.795340 19 C 5.084826 4.273843 3.869680 4.500113 3.266368 20 O 6.054862 5.187546 4.524985 5.069900 3.664106 21 O 5.369905 4.561789 4.562126 5.370362 4.020106 22 C 4.499216 3.869055 4.273714 5.084597 4.131816 23 O 5.068478 4.524045 5.187239 6.054368 5.093359 6 7 8 9 10 6 H 0.000000 7 C 2.192173 0.000000 8 H 2.495657 1.126355 0.000000 9 H 2.522037 1.126234 1.798698 0.000000 10 C 3.526950 1.521924 2.172256 2.166419 0.000000 11 H 4.201057 2.166417 2.887276 2.250417 1.126233 12 H 4.195029 2.172261 2.266888 2.887411 1.126357 13 C 3.915887 2.546235 3.307064 3.286324 1.482904 14 H 5.015865 3.526952 4.195171 4.200915 2.192172 15 H 4.761284 4.176404 4.343039 5.260509 3.639366 16 C 4.187291 3.559212 3.495284 4.681992 3.257471 17 C 3.279722 3.257313 3.025127 4.344946 3.558903 18 H 2.972233 3.638800 3.550092 4.632634 4.176091 19 C 3.479514 3.158930 2.429867 4.132517 3.665748 20 O 3.527970 3.565657 2.638507 4.322304 4.413330 21 O 4.478843 3.442576 2.700512 4.392044 3.441967 22 C 4.849298 3.666503 3.326433 4.711649 3.158901 23 O 5.894849 4.414338 4.129245 5.356778 3.565857 11 12 13 14 15 11 H 0.000000 12 H 1.798694 0.000000 13 C 2.113127 2.134206 0.000000 14 H 2.521966 2.495721 1.101900 0.000000 15 H 4.633227 3.550878 2.795736 2.972970 0.000000 16 C 4.345072 3.025262 2.868939 3.279765 1.090408 17 C 4.681696 3.494598 3.469071 4.187362 2.217189 18 H 5.260262 4.342348 3.947353 4.761796 2.758428 19 C 4.710806 3.324971 4.131386 4.848634 3.379314 20 O 5.355619 4.127391 5.092893 5.894096 4.566282 21 O 4.391244 2.699253 4.019330 4.477625 3.383663 22 C 4.132331 2.429799 3.265723 3.478507 2.268373 23 O 4.322296 2.639063 3.663269 3.526539 2.930097 16 17 18 19 20 16 C 0.000000 17 C 1.351110 0.000000 18 H 2.217189 1.090407 0.000000 19 C 2.304325 1.495565 2.268372 0.000000 20 O 3.506558 2.507622 2.930092 1.217565 0.000000 21 O 2.355828 2.355828 3.383661 1.410538 2.241342 22 C 1.495565 2.304326 3.379314 2.274574 3.405360 23 O 2.507624 3.506558 4.566283 3.405357 4.446548 21 22 23 21 O 0.000000 22 C 1.410541 0.000000 23 O 2.241342 1.217564 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): 1.1501524 0.7930532 0.6352410 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 461.1789210130 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000283 0.000000 0.000138 Rot= 1.000000 0.000000 0.000024 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) = -0.838324508325E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-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=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.00D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.04D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.53D-07 Max=4.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.01D-07 Max=8.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.63D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.78D-09 Max=2.28D-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 1 0.000018426 -0.000004126 -0.000003201 2 6 -0.000547278 0.000036919 0.000422182 3 6 -0.000547558 -0.000036988 0.000422334 4 1 0.000018335 0.000004107 -0.000003143 5 6 -0.003142518 -0.000107623 0.001902513 6 1 -0.000437682 0.000016030 0.000267608 7 6 -0.001977966 -0.000010617 0.001250188 8 1 -0.000159581 0.000021579 -0.000057196 9 1 -0.000023178 -0.000006495 0.000162212 10 6 -0.001978961 0.000010280 0.001250622 11 1 -0.000023385 0.000006216 0.000162220 12 1 -0.000159732 -0.000021363 -0.000057076 13 6 -0.003142765 0.000107709 0.001902909 14 1 -0.000437714 -0.000016017 0.000267647 15 1 0.000315801 -0.000003064 -0.000256927 16 6 0.003263829 -0.000012340 -0.002570867 17 6 0.003263717 0.000012528 -0.002570716 18 1 0.000315803 0.000003080 -0.000256924 19 6 0.001533674 0.000000059 -0.000952524 20 8 0.000790137 0.000046727 -0.000126155 21 8 0.000734564 0.000000053 -0.000076714 22 6 0.001533751 0.000000039 -0.000952644 23 8 0.000790279 -0.000046693 -0.000126347 ------------------------------------------------------------------- Cartesian Forces: Max 0.003263829 RMS 0.001095278 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 = 0.000000091 at pt 69 Maximum DWI gradient std dev = 0.004392032 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 5.30564 # 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 1 0 -2.879290 1.233645 -1.472574 2 6 0 -2.372528 0.724640 -0.639251 3 6 0 -2.372965 -0.723321 -0.639883 4 1 0 -2.879993 -1.231292 -1.473674 5 6 0 -1.747421 -1.407889 0.332683 6 1 0 -1.700884 -2.508737 0.321003 7 6 0 -1.117079 -0.761606 1.509027 8 1 0 -0.058119 -1.133733 1.605169 9 1 0 -1.658988 -1.126561 2.426195 10 6 0 -1.116496 0.760301 1.509624 11 1 0 -1.657960 1.124951 2.427175 12 1 0 -0.057234 1.131548 1.605871 13 6 0 -1.746538 1.407985 0.333889 14 1 0 -1.699337 2.508815 0.323164 15 1 0 -0.071549 1.379084 -1.946672 16 6 0 0.503514 0.675467 -1.343982 17 6 0 0.503512 -0.675402 -1.344024 18 1 0 -0.071559 -1.378980 -1.946750 19 6 0 1.467835 -1.137259 -0.298175 20 8 0 1.834050 -2.223194 0.112926 21 8 0 2.033632 -0.000022 0.315087 22 6 0 1.467833 1.137258 -0.298100 23 8 0 1.834041 2.223163 0.113082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100146 0.000000 3 C 2.186197 1.447962 0.000000 4 H 2.464938 2.186197 1.100145 0.000000 5 C 3.393786 2.425509 1.343809 2.139354 0.000000 6 H 4.314045 3.439175 2.136049 2.498605 1.101893 7 C 3.997043 2.898306 2.489283 3.496424 1.482834 8 H 4.799582 3.721218 3.250724 4.177531 2.132633 9 H 4.718062 3.651444 3.173831 4.087885 2.114180 10 C 3.496426 2.489287 2.898315 3.997053 2.546429 11 H 4.087971 3.173929 3.651601 4.718249 3.287883 12 H 4.177469 3.250652 3.721097 4.799436 3.305522 13 C 2.139353 1.343810 2.425512 3.393787 2.815874 14 H 2.498604 2.136050 3.439177 4.314045 3.917011 15 H 2.851197 2.726197 3.379987 3.863308 3.971299 16 C 3.430956 2.961534 3.275132 3.885958 3.495466 17 C 3.886430 3.275429 2.961795 3.431317 2.900790 18 H 3.864454 3.380715 2.726583 2.851827 2.829340 19 C 5.088997 4.281518 3.878125 4.504914 3.287718 20 O 6.056328 5.191416 4.529383 5.071821 3.679667 21 O 5.371635 4.566196 4.566533 5.372095 4.034694 22 C 4.504015 3.877501 4.281390 5.088772 4.148918 23 O 5.070398 4.528443 5.191110 6.055838 5.104863 6 7 8 9 10 6 H 0.000000 7 C 2.191962 0.000000 8 H 2.497678 1.126552 0.000000 9 H 2.518730 1.126080 1.799144 0.000000 10 C 3.527172 1.521907 2.171787 2.166714 0.000000 11 H 4.200177 2.166712 2.887358 2.251512 1.126079 12 H 4.195729 2.171792 2.265281 2.887491 1.126554 13 C 3.917009 2.546427 3.305638 3.287755 1.482834 14 H 5.017553 3.527173 4.195867 4.200039 2.191961 15 H 4.786672 4.197325 4.350863 5.283956 3.663439 16 C 4.215531 3.582061 3.505158 4.705099 3.282483 17 C 3.315539 3.282324 3.036978 4.369726 3.581756 18 H 3.012267 3.662875 3.560401 4.659002 4.197015 19 C 3.507865 3.176299 2.439522 4.147208 3.680712 20 O 3.552547 3.576940 2.644620 4.330720 4.422412 21 O 4.498922 3.454342 2.706480 4.400149 3.453739 22 C 4.870045 3.681462 3.332922 4.724794 3.176274 23 O 5.910144 4.423417 4.132233 5.363991 3.577144 11 12 13 14 15 11 H 0.000000 12 H 1.799141 0.000000 13 C 2.114190 2.132628 0.000000 14 H 2.518662 2.497741 1.101894 0.000000 15 H 4.659595 3.561186 2.829732 3.012995 0.000000 16 C 4.369855 3.037118 2.900787 3.315583 1.090417 17 C 4.704804 3.504481 3.495514 4.215602 2.216933 18 H 5.283707 4.350180 3.971655 4.787183 2.758064 19 C 4.723952 3.331473 4.148489 4.869384 3.379235 20 O 5.362830 4.130391 5.104399 5.909394 4.566142 21 O 4.399355 2.705234 4.033921 4.497709 3.383678 22 C 4.147030 2.439461 3.287078 3.506865 2.268472 23 O 4.330723 2.645178 3.678833 3.551125 2.930244 16 17 18 19 20 16 C 0.000000 17 C 1.350869 0.000000 18 H 2.216933 1.090416 0.000000 19 C 2.304258 1.495671 2.268471 0.000000 20 O 3.506443 2.507727 2.930240 1.217526 0.000000 21 O 2.355857 2.355856 3.383676 1.410505 2.241248 22 C 1.495671 2.304259 3.379235 2.274518 3.405245 23 O 2.507729 3.506443 4.566142 3.405243 4.446357 21 22 23 21 O 0.000000 22 C 1.410508 0.000000 23 O 2.241249 1.217525 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): 1.1472102 0.7873501 0.6324420 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 460.6014302598 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000282 0.000000 0.000128 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.845441590448E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-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=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.99D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.46D-07 Max=4.49D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.98D-08 Max=7.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.63D-08 Max=1.26D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.71D-09 Max=2.25D-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 1 0.000005900 -0.000003595 0.000004497 2 6 -0.000611608 0.000030318 0.000454883 3 6 -0.000611776 -0.000030389 0.000454966 4 1 0.000005835 0.000003578 0.000004539 5 6 -0.002856259 -0.000077844 0.001714708 6 1 -0.000388535 0.000016536 0.000235022 7 6 -0.001886834 -0.000009058 0.001174397 8 1 -0.000153956 0.000018925 -0.000039981 9 1 -0.000036878 -0.000006179 0.000146132 10 6 -0.001887702 0.000008793 0.001174783 11 1 -0.000037054 0.000005942 0.000146144 12 1 -0.000154087 -0.000018735 -0.000039879 13 6 -0.002856566 0.000077930 0.001715078 14 1 -0.000388577 -0.000016524 0.000235057 15 1 0.000310458 -0.000002862 -0.000248342 16 6 0.003074590 -0.000008083 -0.002387035 17 6 0.003074558 0.000008244 -0.002386980 18 1 0.000310477 0.000002878 -0.000248357 19 6 0.001427218 0.000000800 -0.000872701 20 8 0.000771698 0.000044930 -0.000144537 21 8 0.000689950 0.000000034 -0.000074847 22 6 0.001427264 -0.000000729 -0.000872782 23 8 0.000771882 -0.000044909 -0.000144766 ------------------------------------------------------------------- Cartesian Forces: Max 0.003074590 RMS 0.001019401 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 = 0.000000079 at pt 69 Maximum DWI gradient std dev = 0.004120113 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 5.57095 # 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 1 0 -2.879480 1.233518 -1.472364 2 6 0 -2.375617 0.724697 -0.637179 3 6 0 -2.376054 -0.723378 -0.637811 4 1 0 -2.880187 -1.231166 -1.473462 5 6 0 -1.760129 -1.408203 0.340435 6 1 0 -1.721162 -2.509375 0.333370 7 6 0 -1.125718 -0.761599 1.514329 8 1 0 -0.065666 -1.132971 1.603306 9 1 0 -1.661778 -1.127093 2.434536 10 6 0 -1.125139 0.760294 1.514927 11 1 0 -1.660758 1.125470 2.435515 12 1 0 -0.064789 1.130794 1.604013 13 6 0 -1.759248 1.408299 0.341643 14 1 0 -1.719617 2.509454 0.335534 15 1 0 -0.054832 1.378944 -1.960210 16 6 0 0.517500 0.675361 -1.354878 17 6 0 0.517499 -0.675295 -1.354919 18 1 0 -0.054840 -1.378840 -1.960289 19 6 0 1.474292 -1.137230 -0.302072 20 8 0 1.836745 -2.223096 0.112421 21 8 0 2.036013 -0.000022 0.314901 22 6 0 1.474290 1.137230 -0.301997 23 8 0 1.836736 2.223066 0.112576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100141 0.000000 3 C 2.186175 1.448075 0.000000 4 H 2.464685 2.186175 1.100141 0.000000 5 C 3.393800 2.425658 1.343620 2.139180 0.000000 6 H 4.314119 3.439404 2.135851 2.498359 1.101884 7 C 3.997062 2.898329 2.489278 3.496505 1.482768 8 H 4.793492 3.715720 3.244729 4.171051 2.131150 9 H 4.724315 3.657065 3.180014 4.094850 2.115172 10 C 3.496507 2.489282 2.898336 3.997071 2.546571 11 H 4.094933 3.180109 3.657216 4.724494 3.289185 12 H 4.170987 3.244655 3.715599 4.793347 3.304136 13 C 2.139180 1.343620 2.425660 3.393801 2.816502 14 H 2.498358 2.135853 3.439406 4.314120 3.917870 15 H 2.870154 2.750363 3.399495 3.877142 3.996147 16 C 3.444535 2.981217 3.292918 3.897843 3.521778 17 C 3.898311 3.293213 2.981477 3.444897 2.932400 18 H 3.878283 3.400220 2.750748 2.870783 2.863949 19 C 5.093659 4.289624 3.887050 4.510262 3.308734 20 O 6.058259 5.195707 4.534278 5.074287 3.695071 21 O 5.373826 4.571012 4.571350 5.374288 4.048990 22 C 4.509362 3.886427 4.289497 5.093437 4.165743 23 O 5.072863 4.533339 5.195403 6.057772 5.116197 6 7 8 9 10 6 H 0.000000 7 C 2.191788 0.000000 8 H 2.499579 1.126740 0.000000 9 H 2.515775 1.125934 1.799597 0.000000 10 C 3.527330 1.521893 2.171346 2.167001 0.000000 11 H 4.199377 2.166999 2.887464 2.252564 1.125933 12 H 4.196300 2.171351 2.263765 2.887594 1.126742 13 C 3.917868 2.546568 3.304249 3.289060 1.482768 14 H 5.018830 3.527331 4.196434 4.199242 2.191788 15 H 4.812088 4.219140 4.359872 5.308134 3.688477 16 C 4.243151 3.605186 3.515821 4.728398 3.307757 17 C 3.350488 3.307597 3.049696 4.394694 3.604885 18 H 3.052149 3.687918 3.572083 4.686162 4.218834 19 C 3.535180 3.193816 2.449888 4.162218 3.695825 20 O 3.576238 3.588524 2.651468 4.339712 4.431749 21 O 4.518137 3.466291 2.713045 4.408719 3.465692 22 C 4.890024 3.696571 3.339978 4.738216 3.193795 23 O 5.924811 4.432750 4.135746 5.371654 3.588732 11 12 13 14 15 11 H 0.000000 12 H 1.799594 0.000000 13 C 2.115182 2.131145 0.000000 14 H 2.515710 2.499640 1.101885 0.000000 15 H 4.686753 3.572865 2.864337 3.052869 0.000000 16 C 4.394825 3.049839 2.932398 3.350535 1.090422 17 C 4.728103 3.515153 3.521827 4.243224 2.216718 18 H 5.307885 4.359198 3.996503 4.812600 2.757783 19 C 4.737376 3.338542 4.165317 4.889366 3.379168 20 O 5.370493 4.133915 5.115734 5.924063 4.566021 21 O 4.407930 2.711812 4.048220 4.516929 3.383682 22 C 4.162047 2.449833 3.308099 3.534188 2.268548 23 O 4.339727 2.652026 3.694241 3.574825 2.930361 16 17 18 19 20 16 C 0.000000 17 C 1.350656 0.000000 18 H 2.216717 1.090421 0.000000 19 C 2.304200 1.495769 2.268547 0.000000 20 O 3.506341 2.507825 2.930356 1.217489 0.000000 21 O 2.355883 2.355882 3.383680 1.410471 2.241152 22 C 1.495770 2.304201 3.379168 2.274460 3.405129 23 O 2.507827 3.506341 4.566021 3.405127 4.446162 21 22 23 21 O 0.000000 22 C 1.410474 0.000000 23 O 2.241153 1.217488 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): 1.1443515 0.7816150 0.6295857 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 460.0212872714 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000280 0.000000 0.000119 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) = -0.852061890658E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-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=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.97D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.60D-04 Max=4.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.01D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.39D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.84D-08 Max=7.80D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.63D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=2.21D-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 1 -0.000006591 -0.000003102 0.000011586 2 6 -0.000674565 0.000024289 0.000483017 3 6 -0.000674638 -0.000024358 0.000483045 4 1 -0.000006635 0.000003087 0.000011614 5 6 -0.002593354 -0.000055150 0.001544270 6 1 -0.000343831 0.000015912 0.000205801 7 6 -0.001787399 -0.000007611 0.001096758 8 1 -0.000147148 0.000016445 -0.000025613 9 1 -0.000047229 -0.000005754 0.000131529 10 6 -0.001788154 0.000007408 0.001097096 11 1 -0.000047378 0.000005554 0.000131542 12 1 -0.000147261 -0.000016279 -0.000025528 13 6 -0.002593698 0.000055234 0.001544604 14 1 -0.000343879 -0.000015902 0.000205834 15 1 0.000304310 -0.000002947 -0.000238700 16 6 0.002904432 -0.000004597 -0.002223164 17 6 0.002904466 0.000004736 -0.002223183 18 1 0.000304343 0.000002963 -0.000238727 19 6 0.001329222 0.000001587 -0.000800394 20 8 0.000745562 0.000042238 -0.000155432 21 8 0.000634395 0.000000019 -0.000059835 22 6 0.001329245 -0.000001544 -0.000800437 23 8 0.000745784 -0.000042228 -0.000155684 ------------------------------------------------------------------- Cartesian Forces: Max 0.002904466 RMS 0.000949857 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= -0.0000001586 Current lowest Hessian eigenvalue = 0.0000003121 Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000070 at pt 68 Maximum DWI gradient std dev = 0.003828083 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 5.83626 # 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 1 0 -2.880406 1.233402 -1.471695 2 6 0 -2.379230 0.724741 -0.634804 3 6 0 -2.379667 -0.723423 -0.635436 4 1 0 -2.881114 -1.231050 -1.472792 5 6 0 -1.772515 -1.408442 0.347922 6 1 0 -1.740413 -2.509842 0.344990 7 6 0 -1.134475 -0.761594 1.519632 8 1 0 -0.073457 -1.132258 1.602059 9 1 0 -1.665229 -1.127597 2.442542 10 6 0 -1.133899 0.760288 1.520232 11 1 0 -1.664216 1.125962 2.443522 12 1 0 -0.072587 1.130090 1.602771 13 6 0 -1.771635 1.408539 0.349132 14 1 0 -1.738869 2.509922 0.347157 15 1 0 -0.037306 1.378847 -1.974256 16 6 0 0.531700 0.675267 -1.365790 17 6 0 0.531699 -0.675200 -1.365832 18 1 0 -0.037312 -1.378742 -1.974337 19 6 0 1.480756 -1.137200 -0.305904 20 8 0 1.839526 -2.223000 0.111849 21 8 0 2.038344 -0.000022 0.314779 22 6 0 1.480754 1.137200 -0.305829 23 8 0 1.839519 2.222969 0.112003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100136 0.000000 3 C 2.186145 1.448164 0.000000 4 H 2.464452 2.186145 1.100136 0.000000 5 C 3.393784 2.425763 1.343458 2.139033 0.000000 6 H 4.314140 3.439566 2.135691 2.498167 1.101872 7 C 3.997039 2.898311 2.489233 3.496532 1.482704 8 H 4.787826 3.710606 3.239157 4.165022 2.129773 9 H 4.729928 3.662105 3.185550 4.101087 2.116085 10 C 3.496534 2.489236 2.898317 3.997047 2.546671 11 H 4.101169 3.185642 3.662250 4.730101 3.290360 12 H 4.164957 3.239082 3.710485 4.787681 3.302808 13 C 2.139032 1.343459 2.425765 3.393785 2.816981 14 H 2.498166 2.135693 3.439569 4.314141 3.918509 15 H 2.890837 2.776076 3.420327 3.892336 4.021498 16 C 3.459075 3.001717 3.311466 3.910600 3.547966 17 C 3.911065 3.311759 3.001975 3.459437 2.963781 18 H 3.893473 3.421049 2.776460 2.891466 2.899086 19 C 5.098878 4.298196 3.896494 4.516231 3.329389 20 O 6.060700 5.200440 4.539687 5.077352 3.710266 21 O 5.376516 4.576238 4.576576 5.376980 4.062929 22 C 4.515331 3.895873 4.298070 5.098657 4.182277 23 O 5.075927 4.538750 5.200137 6.060215 5.127338 6 7 8 9 10 6 H 0.000000 7 C 2.191647 0.000000 8 H 2.501340 1.126918 0.000000 9 H 2.513161 1.125798 1.800048 0.000000 10 C 3.527436 1.521883 2.170937 2.167274 0.000000 11 H 4.198657 2.167272 2.887583 2.253560 1.125796 12 H 4.196756 2.170941 2.262349 2.887711 1.126920 13 C 3.918507 2.546668 3.302920 3.290239 1.482704 14 H 5.019765 3.527437 4.196887 4.198524 2.191646 15 H 4.837498 4.241760 4.370010 5.332964 3.714375 16 C 4.270151 3.628550 3.527250 4.751864 3.333253 17 C 3.384570 3.333092 3.063249 4.419827 3.628252 18 H 3.091799 3.713820 3.585062 4.714023 4.241459 19 C 3.561423 3.211400 2.460879 4.177471 3.711018 20 O 3.598972 3.600312 2.658937 4.349178 4.441262 21 O 4.536421 3.478282 2.720065 4.417608 3.477689 22 C 4.909216 3.711758 3.347544 4.751848 3.211382 23 O 5.938830 4.442260 4.139722 5.379681 3.600522 11 12 13 14 15 11 H 0.000000 12 H 1.800045 0.000000 13 C 2.116095 2.129767 0.000000 14 H 2.513098 2.501400 1.101873 0.000000 15 H 4.714611 3.585840 2.899468 3.092509 0.000000 16 C 4.419959 3.063394 2.963781 3.384618 1.090424 17 C 4.751569 3.526590 3.548016 4.270225 2.216542 18 H 5.332714 4.369346 4.021855 4.838011 2.757590 19 C 4.751010 3.346120 4.181854 4.908562 3.379113 20 O 5.378518 4.137902 5.126876 5.938084 4.565921 21 O 4.416825 2.718843 4.062163 4.535219 3.383679 22 C 4.177307 2.460828 3.328758 3.560440 2.268600 23 O 4.349203 2.659497 3.709442 3.597569 2.930442 16 17 18 19 20 16 C 0.000000 17 C 1.350467 0.000000 18 H 2.216542 1.090423 0.000000 19 C 2.304149 1.495861 2.268599 0.000000 20 O 3.506248 2.507915 2.930438 1.217454 0.000000 21 O 2.355909 2.355908 3.383677 1.410435 2.241058 22 C 1.495862 2.304150 3.379113 2.274401 3.405013 23 O 2.507917 3.506249 4.565921 3.405011 4.445969 21 22 23 21 O 0.000000 22 C 1.410438 0.000000 23 O 2.241058 1.217453 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): 1.1415762 0.7758621 0.6266782 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 459.4395919066 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000275 0.000000 0.000109 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.858228844886E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-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=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.32D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.71D-08 Max=7.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.63D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.62D-09 Max=2.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000018862 -0.000002645 0.000018048 2 6 -0.000734898 0.000018818 0.000506637 3 6 -0.000734895 -0.000018883 0.000506628 4 1 -0.000018888 0.000002631 0.000018067 5 6 -0.002352885 -0.000038274 0.001390219 6 1 -0.000303407 0.000014508 0.000179771 7 6 -0.001682086 -0.000006302 0.001018305 8 1 -0.000139469 0.000014153 -0.000013905 9 1 -0.000054588 -0.000005244 0.000118258 10 6 -0.001682740 0.000006152 0.001018597 11 1 -0.000054715 0.000005077 0.000118271 12 1 -0.000139567 -0.000014008 -0.000013834 13 6 -0.002353251 0.000038353 0.001390521 14 1 -0.000303459 -0.000014499 0.000179801 15 1 0.000297609 -0.000003291 -0.000228424 16 6 0.002751280 -0.000001695 -0.002076636 17 6 0.002751362 0.000001816 -0.002076707 18 1 0.000297650 0.000003309 -0.000228456 19 6 0.001238815 0.000002384 -0.000734747 20 8 0.000713545 0.000039131 -0.000159839 21 8 0.000570828 0.000000004 -0.000035709 22 6 0.001238820 -0.000002363 -0.000734759 23 8 0.000713801 -0.000039131 -0.000160106 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751362 RMS 0.000886227 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 = 0.000000064 at pt 68 Maximum DWI gradient std dev = 0.003540764 at pt 71 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 6.10157 # 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 1 0 -2.882147 1.233294 -1.470541 2 6 0 -2.383404 0.724775 -0.632120 3 6 0 -2.383840 -0.723457 -0.632752 4 1 0 -2.882856 -1.230943 -1.471636 5 6 0 -1.784561 -1.408619 0.355137 6 1 0 -1.758611 -2.510171 0.355863 7 6 0 -1.143279 -0.761590 1.524899 8 1 0 -0.081412 -1.131600 1.601372 9 1 0 -1.669247 -1.128065 2.450206 10 6 0 -1.142707 0.760284 1.525500 11 1 0 -1.668240 1.126420 2.451186 12 1 0 -0.080549 1.129440 1.602088 13 6 0 -1.783683 1.408716 0.356348 14 1 0 -1.757070 2.510252 0.358033 15 1 0 -0.019006 1.378793 -1.988759 16 6 0 0.546131 0.675183 -1.376733 17 6 0 0.546131 -0.675116 -1.376775 18 1 0 -0.019009 -1.378687 -1.988842 19 6 0 1.487219 -1.137170 -0.309669 20 8 0 1.842367 -2.222907 0.111230 21 8 0 2.040577 -0.000022 0.314763 22 6 0 1.487217 1.137170 -0.309594 23 8 0 1.842360 2.222877 0.111383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100130 0.000000 3 C 2.186109 1.448232 0.000000 4 H 2.464238 2.186109 1.100130 0.000000 5 C 3.393744 2.425832 1.343320 2.138906 0.000000 6 H 4.314118 3.439673 2.135561 2.498020 1.101858 7 C 3.996984 2.898261 2.489157 3.496518 1.482644 8 H 4.782624 3.705911 3.234048 4.159488 2.128511 9 H 4.734913 3.666574 3.190452 4.106614 2.116914 10 C 3.496520 2.489159 2.898267 3.996990 2.546737 11 H 4.106694 3.190541 3.666715 4.735080 3.291410 12 H 4.159421 3.233973 3.705791 4.782480 3.301559 13 C 2.138906 1.343321 2.425834 3.393746 2.817336 14 H 2.498019 2.135562 3.439676 4.314119 3.918969 15 H 2.913296 2.803317 3.442477 3.908935 4.047308 16 C 3.474677 3.023091 3.330831 3.924319 3.574036 17 C 3.924781 3.331122 3.023349 3.475039 2.994941 18 H 3.910069 3.443197 2.803700 2.913924 2.934673 19 C 5.104712 4.307265 3.906487 4.522889 3.349656 20 O 6.063692 5.205626 4.545623 5.081062 3.725207 21 O 5.379739 4.581869 4.582206 5.380203 4.076452 22 C 4.521989 3.905867 4.307139 5.104492 4.198505 23 O 5.079638 4.544688 5.205323 6.063208 5.138263 6 7 8 9 10 6 H 0.000000 7 C 2.191532 0.000000 8 H 2.502948 1.127083 0.000000 9 H 2.510872 1.125673 1.800486 0.000000 10 C 3.527501 1.521874 2.170559 2.167530 0.000000 11 H 4.198017 2.167527 2.887709 2.254485 1.125672 12 H 4.197111 2.170564 2.261040 2.887835 1.127085 13 C 3.918968 2.546735 3.301669 3.291291 1.482644 14 H 5.020425 3.527502 4.197239 4.197887 2.191532 15 H 4.862871 4.265093 4.381211 5.358361 3.741025 16 C 4.296534 3.652108 3.539405 4.775465 3.358924 17 C 3.417791 3.358764 3.077589 4.445092 3.651814 18 H 3.131152 3.740477 3.599248 4.742493 4.264797 19 C 3.586569 3.228966 2.472390 4.192883 3.726216 20 O 3.620691 3.612200 2.666909 4.359005 4.450871 21 O 4.553720 3.490180 2.727393 4.426668 3.489591 22 C 4.927609 3.726951 3.355549 4.765611 3.228950 23 O 5.952185 4.451866 4.144091 5.387976 3.612414 11 12 13 14 15 11 H 0.000000 12 H 1.800484 0.000000 13 C 2.116923 2.128504 0.000000 14 H 2.510812 2.503006 1.101859 0.000000 15 H 4.743077 3.600020 2.935048 3.131852 0.000000 16 C 4.445225 3.077735 2.994942 3.417840 1.090423 17 C 4.775171 3.538753 3.574088 4.296611 2.216403 18 H 5.358113 4.380555 4.047667 4.863386 2.757480 19 C 4.764775 3.354136 4.198085 4.926959 3.379072 20 O 5.386813 4.142281 5.137802 5.951442 4.565841 21 O 4.425890 2.726181 4.075689 4.552524 3.383670 22 C 4.192725 2.472343 3.349031 3.585594 2.268630 23 O 4.359038 2.667468 3.724387 3.619298 2.930488 16 17 18 19 20 16 C 0.000000 17 C 1.350299 0.000000 18 H 2.216403 1.090422 0.000000 19 C 2.304104 1.495948 2.268629 0.000000 20 O 3.506164 2.507997 2.930483 1.217420 0.000000 21 O 2.355935 2.355934 3.383668 1.410399 2.240967 22 C 1.495948 2.304105 3.379072 2.274340 3.404900 23 O 2.507999 3.506165 4.565841 3.404897 4.445784 21 22 23 21 O 0.000000 22 C 1.410402 0.000000 23 O 2.240967 1.217419 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): 1.1388846 0.7701060 0.6237263 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 458.8575636868 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000270 0.000000 0.000100 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) = -0.863983287497E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.99D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.26D-07 Max=4.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.59D-08 Max=8.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.62D-08 Max=1.19D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.15D-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 1 -0.000030699 -0.000002221 0.000023876 2 6 -0.000791330 0.000013928 0.000525890 3 6 -0.000791269 -0.000013990 0.000525852 4 1 -0.000030709 0.000002209 0.000023887 5 6 -0.002134247 -0.000026063 0.001251713 6 1 -0.000267144 0.000012634 0.000156768 7 6 -0.001573247 -0.000005154 0.000940136 8 1 -0.000131206 0.000012065 -0.000004676 9 1 -0.000059296 -0.000004680 0.000106216 10 6 -0.001573817 0.000005052 0.000940386 11 1 -0.000059402 0.000004539 0.000106229 12 1 -0.000131290 -0.000011939 -0.000004617 13 6 -0.002134624 0.000026137 0.001251983 14 1 -0.000267197 -0.000012628 0.000156796 15 1 0.000290581 -0.000003860 -0.000217846 16 6 0.002613418 0.000000743 -0.001945318 17 6 0.002613524 -0.000000638 -0.001945417 18 1 0.000290626 0.000003879 -0.000217879 19 6 0.001155342 0.000003152 -0.000675133 20 8 0.000677186 0.000035955 -0.000158792 21 8 0.000501989 -0.000000007 -0.000005863 22 6 0.001155338 -0.000003146 -0.000675131 23 8 0.000677471 -0.000035968 -0.000159059 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613524 RMS 0.000828217 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 = 0.000000059 at pt 68 Maximum DWI gradient std dev = 0.003292502 at pt 71 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 6.36688 # 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 1 0 -2.884770 1.233195 -1.468880 2 6 0 -2.388164 0.724799 -0.629126 3 6 0 -2.388600 -0.723481 -0.629758 4 1 0 -2.885480 -1.230845 -1.469975 5 6 0 -1.796256 -1.408748 0.362074 6 1 0 -1.775748 -2.510392 0.365998 7 6 0 -1.152061 -0.761587 1.530088 8 1 0 -0.089452 -1.131000 1.601175 9 1 0 -1.673724 -1.128492 2.457522 10 6 0 -1.151491 0.760280 1.530690 11 1 0 -1.672724 1.126838 2.458502 12 1 0 -0.088595 1.128847 1.601894 13 6 0 -1.795380 1.408845 0.363286 14 1 0 -1.774210 2.510474 0.368171 15 1 0 0.000034 1.378777 -2.003668 16 6 0 0.560806 0.675108 -1.387715 17 6 0 0.560806 -0.675040 -1.387758 18 1 0 0.000033 -1.378670 -2.003754 19 6 0 1.493675 -1.137139 -0.313364 20 8 0 1.845240 -2.222820 0.110582 21 8 0 2.042664 -0.000022 0.314888 22 6 0 1.493673 1.137139 -0.313289 23 8 0 1.845234 2.222790 0.110734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100123 0.000000 3 C 2.186068 1.448281 0.000000 4 H 2.464040 2.186068 1.100123 0.000000 5 C 3.393688 2.425872 1.343202 2.138799 0.000000 6 H 4.314065 3.439737 2.135455 2.497908 1.101842 7 C 3.996905 2.898189 2.489059 3.496473 1.482586 8 H 4.777914 3.701663 3.229429 4.154480 2.127368 9 H 4.739286 3.670491 3.194742 4.111455 2.117654 10 C 3.496474 2.489061 2.898193 3.996910 2.546776 11 H 4.111533 3.194830 3.670628 4.739449 3.292334 12 H 4.154412 3.229353 3.701542 4.777770 3.300401 13 C 2.138798 1.343203 2.425874 3.393689 2.817593 14 H 2.497907 2.135456 3.439739 4.314066 3.919288 15 H 2.937565 2.832056 3.465933 3.926976 4.073535 16 C 3.491425 3.045382 3.351052 3.939075 3.599994 17 C 3.939536 3.351343 3.045638 3.491786 3.025885 18 H 3.928107 3.466652 2.832438 2.938190 2.970640 19 C 5.111212 4.316850 3.917049 4.530290 3.369515 20 O 6.067268 5.211270 4.552090 5.085458 3.739847 21 O 5.383517 4.587893 4.588230 5.383982 4.089504 22 C 4.529391 3.916431 4.316724 5.110993 4.214414 23 O 5.084036 4.551157 5.210969 6.066786 5.148951 6 7 8 9 10 6 H 0.000000 7 C 2.191440 0.000000 8 H 2.504392 1.127234 0.000000 9 H 2.508890 1.125560 1.800903 0.000000 10 C 3.527535 1.521867 2.170215 2.167764 0.000000 11 H 4.197455 2.167762 2.887834 2.255330 1.125559 12 H 4.197378 2.170220 2.259847 2.887959 1.127236 13 C 3.919287 2.546774 3.300510 3.292218 1.482586 14 H 5.020866 3.527535 4.197504 4.197327 2.191440 15 H 4.888185 4.289045 4.393391 5.384243 3.768320 16 C 4.322314 3.675810 3.552228 4.799160 3.384717 17 C 3.450168 3.384557 3.092645 4.470449 3.675520 18 H 3.170160 3.767778 3.614535 4.771482 4.288755 19 C 3.610606 3.246424 2.484308 4.208360 3.741342 20 O 3.641358 3.624087 2.675252 4.369071 4.460492 21 O 4.569993 3.501850 2.734879 4.435748 3.501266 22 C 4.945202 3.742072 3.363913 4.779422 3.246410 23 O 5.964871 4.461485 4.148775 5.396440 3.624304 11 12 13 14 15 11 H 0.000000 12 H 1.800902 0.000000 13 C 2.117664 2.127361 0.000000 14 H 2.508831 2.504449 1.101843 0.000000 15 H 4.772060 3.615301 2.971008 3.170851 0.000000 16 C 4.470582 3.092792 3.025887 3.450218 1.090420 17 C 4.798868 3.551584 3.600048 4.322394 2.216298 18 H 5.383997 4.392744 4.073897 4.888702 2.757447 19 C 4.778589 3.362511 4.213997 4.944557 3.379042 20 O 5.395276 4.146975 5.148492 5.964130 4.565780 21 O 4.434975 2.733677 4.088745 4.568802 3.383656 22 C 4.208206 2.484264 3.368894 3.609639 2.268640 23 O 4.369114 2.675811 3.739033 3.639975 2.930499 16 17 18 19 20 16 C 0.000000 17 C 1.350148 0.000000 18 H 2.216298 1.090419 0.000000 19 C 2.304065 1.496029 2.268639 0.000000 20 O 3.506088 2.508070 2.930494 1.217387 0.000000 21 O 2.355962 2.355961 3.383654 1.410363 2.240882 22 C 1.496029 2.304065 3.379042 2.274278 3.404790 23 O 2.508072 3.506088 4.565780 3.404787 4.445611 21 22 23 21 O 0.000000 22 C 1.410366 0.000000 23 O 2.240882 1.217387 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): 1.1362770 0.7643619 0.6207378 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 458.2765445877 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000262 0.000000 0.000090 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.869363964725E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9981 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=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.21D-07 Max=4.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.48D-08 Max=8.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.62D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000041860 -0.000001834 0.000029057 2 6 -0.000842663 0.000009672 0.000541003 3 6 -0.000842547 -0.000009727 0.000540944 4 1 -0.000041859 0.000001823 0.000029063 5 6 -0.001936921 -0.000017480 0.001127939 6 1 -0.000234907 0.000010561 0.000136614 7 6 -0.001463119 -0.000004179 0.000863336 8 1 -0.000122617 0.000010195 0.000002260 9 1 -0.000061677 -0.000004084 0.000095330 10 6 -0.001463610 0.000004116 0.000863543 11 1 -0.000061767 0.000003968 0.000095342 12 1 -0.000122691 -0.000010085 0.000002308 13 6 -0.001937294 0.000017547 0.001128176 14 1 -0.000234961 -0.000010555 0.000136639 15 1 0.000283410 -0.000004609 -0.000207222 16 6 0.002489346 0.000002817 -0.001827398 17 6 0.002489466 -0.000002722 -0.001827515 18 1 0.000283452 0.000004628 -0.000207252 19 6 0.001078286 0.000003871 -0.000621049 20 8 0.000637796 0.000032948 -0.000153332 21 8 0.000430351 -0.000000020 0.000026843 22 6 0.001078286 -0.000003880 -0.000621037 23 8 0.000638099 -0.000032970 -0.000153592 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489466 RMS 0.000775580 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 = 0.000000055 at pt 68 Maximum DWI gradient std dev = 0.003122976 at pt 71 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 6.63219 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.888325 1.233104 -1.466703 2 6 0 -2.393526 0.724816 -0.625826 3 6 0 -2.393961 -0.723498 -0.626459 4 1 0 -2.889034 -1.230754 -1.467797 5 6 0 -1.807594 -1.408837 0.368732 6 1 0 -1.791834 -2.510530 0.375417 7 6 0 -1.160751 -0.761584 1.535161 8 1 0 -0.097498 -1.130458 1.601385 9 1 0 -1.678546 -1.128874 2.464487 10 6 0 -1.160184 0.760277 1.535765 11 1 0 -1.677551 1.127212 2.465468 12 1 0 -0.096646 1.128312 1.602107 13 6 0 -1.806720 1.408935 0.369946 14 1 0 -1.790300 2.510612 0.377593 15 1 0 0.019774 1.378795 -2.018936 16 6 0 0.575733 0.675040 -1.398739 17 6 0 0.575734 -0.674972 -1.398783 18 1 0 0.019777 -1.378687 -2.019024 19 6 0 1.500111 -1.137108 -0.316985 20 8 0 1.848117 -2.222740 0.109925 21 8 0 2.044562 -0.000022 0.315182 22 6 0 1.500109 1.137108 -0.316910 23 8 0 1.848113 2.222710 0.110076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100116 0.000000 3 C 2.186024 1.448315 0.000000 4 H 2.463859 2.186024 1.100116 0.000000 5 C 3.393620 2.425889 1.343101 2.138706 0.000000 6 H 4.313988 3.439765 2.135367 2.497822 1.101826 7 C 3.996809 2.898101 2.488948 3.496404 1.482532 8 H 4.773710 3.697872 3.225314 4.150014 2.126349 9 H 4.743075 3.673881 3.198452 4.115644 2.118307 10 C 3.496405 2.488949 2.898104 3.996813 2.546795 11 H 4.115720 3.198537 3.674015 4.743234 3.293138 12 H 4.149946 3.225237 3.697751 4.773567 3.299346 13 C 2.138706 1.343101 2.425891 3.393621 2.817772 14 H 2.497821 2.135369 3.439767 4.313989 3.919498 15 H 2.963651 2.862248 3.490666 3.946475 4.100137 16 C 3.509381 3.068611 3.372152 3.954925 3.625844 17 C 3.955385 3.372443 3.068864 3.509740 3.056619 18 H 3.947603 3.491384 2.862629 2.964273 3.006921 19 C 5.118411 4.326957 3.928186 4.538473 3.388946 20 O 6.071450 5.217371 4.559081 5.090565 3.754150 21 O 5.387865 4.594291 4.594627 5.388329 4.102040 22 C 4.537576 3.927571 4.326831 5.118192 4.229993 23 O 5.089145 4.558151 5.217070 6.070969 5.159383 6 7 8 9 10 6 H 0.000000 7 C 2.191366 0.000000 8 H 2.505668 1.127368 0.000000 9 H 2.507193 1.125460 1.801294 0.000000 10 C 3.527544 1.521861 2.169904 2.167975 0.000000 11 H 4.196968 2.167973 2.887954 2.256087 1.125459 12 H 4.197571 2.169910 2.258770 2.888078 1.127371 13 C 3.919497 2.546793 3.299454 3.293024 1.482532 14 H 5.021143 3.527544 4.197694 4.196842 2.191366 15 H 4.913420 4.313521 4.406453 5.410524 3.796151 16 C 4.347513 3.699600 3.565643 4.822904 3.410570 17 C 3.481729 3.410412 3.108330 4.495849 3.699314 18 H 3.208793 3.795615 3.630804 4.800894 4.313236 19 C 3.633540 3.263686 2.496506 4.223803 3.756318 20 O 3.660950 3.635871 2.683832 4.379253 4.470043 21 O 4.585217 3.513169 2.742376 4.444699 3.512588 22 C 4.962003 3.757044 3.372545 4.793192 3.263674 23 O 5.976887 4.471033 4.153690 5.404969 3.636090 11 12 13 14 15 11 H 0.000000 12 H 1.801292 0.000000 13 C 2.118317 2.126341 0.000000 14 H 2.507136 2.505725 1.101826 0.000000 15 H 4.801467 3.631563 3.007282 3.209475 0.000000 16 C 4.495981 3.108477 3.056621 3.481780 1.090415 17 C 4.822613 3.565006 3.625901 4.347594 2.216222 18 H 5.410280 4.405814 4.100501 4.913940 2.757482 19 C 4.792361 3.371153 4.229580 4.961362 3.379024 20 O 5.403804 4.151899 5.158925 5.976149 4.565736 21 O 4.443930 2.741183 4.101284 4.584032 3.383638 22 C 4.223654 2.496464 3.388331 3.632581 2.268633 23 O 4.379303 2.684391 3.753341 3.659577 2.930479 16 17 18 19 20 16 C 0.000000 17 C 1.350012 0.000000 18 H 2.216222 1.090414 0.000000 19 C 2.304029 1.496105 2.268632 0.000000 20 O 3.506018 2.508136 2.930474 1.217357 0.000000 21 O 2.355991 2.355990 3.383636 1.410328 2.240803 22 C 1.496106 2.304030 3.379024 2.274216 3.404685 23 O 2.508138 3.506018 4.565736 3.404682 4.445450 21 22 23 21 O 0.000000 22 C 1.410331 0.000000 23 O 2.240803 1.217356 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): 1.1337541 0.7586453 0.6177215 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 457.6979764381 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000253 0.000000 0.000081 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.874407555045E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9981 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=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.97D-06 Max=2.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.15D-07 Max=4.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.37D-08 Max=8.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.61D-08 Max=1.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.09D-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 1 -0.000052150 -0.000001487 0.000033614 2 6 -0.000887847 0.000006086 0.000552267 3 6 -0.000887702 -0.000006135 0.000552201 4 1 -0.000052138 0.000001477 0.000033614 5 6 -0.001760195 -0.000011622 0.001017985 6 1 -0.000206548 0.000008501 0.000119120 7 6 -0.001353704 -0.000003375 0.000788872 8 1 -0.000113926 0.000008550 0.000007123 9 1 -0.000062066 -0.000003486 0.000085532 10 6 -0.001354127 0.000003344 0.000789042 11 1 -0.000062140 0.000003390 0.000085542 12 1 -0.000113989 -0.000008454 0.000007160 13 6 -0.001760576 0.000011684 0.001018199 14 1 -0.000206599 -0.000008497 0.000119142 15 1 0.000276224 -0.000005487 -0.000196739 16 6 0.002377674 0.000004594 -0.001721270 17 6 0.002377783 -0.000004507 -0.001721382 18 1 0.000276264 0.000005507 -0.000196764 19 6 0.001007262 0.000004540 -0.000572122 20 8 0.000596444 0.000030253 -0.000144448 21 8 0.000358029 -0.000000031 0.000060120 22 6 0.001007263 -0.000004560 -0.000572108 23 8 0.000596765 -0.000030284 -0.000144699 ------------------------------------------------------------------- Cartesian Forces: Max 0.002377783 RMS 0.000728042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 68 Maximum DWI gradient std dev = 0.003067768 at pt 71 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 6.89749 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.892839 1.233021 -1.464007 2 6 0 -2.399491 0.724826 -0.622230 3 6 0 -2.399926 -0.723509 -0.622863 4 1 0 -2.893547 -1.230671 -1.465102 5 6 0 -1.818575 -1.408897 0.375115 6 1 0 -1.806902 -2.510607 0.384155 7 6 0 -1.169284 -0.761582 1.540084 8 1 0 -0.105474 -1.129974 1.601912 9 1 0 -1.683592 -1.129211 2.471105 10 6 0 -1.168720 0.760275 1.540689 11 1 0 -1.682603 1.127542 2.472086 12 1 0 -0.104627 1.127835 1.602636 13 6 0 -1.817704 1.408995 0.376330 14 1 0 -1.805372 2.510690 0.386333 15 1 0 0.040173 1.378841 -2.034511 16 6 0 0.590913 0.674980 -1.409806 17 6 0 0.590915 -0.674911 -1.409850 18 1 0 0.040178 -1.378732 -2.034602 19 6 0 1.506518 -1.137077 -0.320529 20 8 0 1.850972 -2.222667 0.109277 21 8 0 2.046234 -0.000022 0.315664 22 6 0 1.506516 1.137077 -0.320455 23 8 0 1.850969 2.222636 0.109426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100110 0.000000 3 C 2.185977 1.448336 0.000000 4 H 2.463692 2.185976 1.100109 0.000000 5 C 3.393544 2.425889 1.343014 2.138627 0.000000 6 H 4.313897 3.439768 2.135294 2.497756 1.101809 7 C 3.996704 2.898003 2.488829 3.496322 1.482481 8 H 4.770011 3.694537 3.221699 4.146089 2.125451 9 H 4.746317 3.676777 3.201620 4.119224 2.118872 10 C 3.496323 2.488830 2.898006 3.996707 2.546798 11 H 4.119299 3.201703 3.676908 4.746473 3.293828 12 H 4.146020 3.221622 3.694417 4.769868 3.298399 13 C 2.138627 1.343014 2.425890 3.393545 2.817893 14 H 2.497755 2.135296 3.439770 4.313898 3.919626 15 H 2.991537 2.893827 3.516633 3.967429 4.127072 16 C 3.528580 3.092779 3.394137 3.971904 3.651591 17 C 3.972364 3.394428 3.093030 3.528937 3.087147 18 H 3.968554 3.517349 2.894206 2.992156 3.043453 19 C 5.126328 4.337582 3.939891 4.547458 3.407939 20 O 6.076244 5.223912 4.566578 5.096389 3.768085 21 O 5.392779 4.601035 4.601370 5.393242 4.114026 22 C 4.546563 3.939278 4.337455 5.126110 4.245236 23 O 5.094973 4.565651 5.223613 6.075764 5.169544 6 7 8 9 10 6 H 0.000000 7 C 2.191305 0.000000 8 H 2.506778 1.127487 0.000000 9 H 2.505757 1.125373 1.801653 0.000000 10 C 3.527537 1.521857 2.169627 2.168161 0.000000 11 H 4.196551 2.168159 2.888065 2.256754 1.125372 12 H 4.197701 2.169632 2.257810 2.888187 1.127489 13 C 3.919625 2.546797 3.298506 3.293715 1.482481 14 H 5.021298 3.527537 4.197823 4.196426 2.191305 15 H 4.938566 4.338424 4.420287 5.437119 3.824409 16 C 4.372159 3.723420 3.579561 4.846643 3.436424 17 C 3.512515 3.436266 3.124540 4.521237 3.723138 18 H 3.247034 3.823879 3.647921 4.830635 4.338144 19 C 3.655395 3.280670 2.508854 4.239113 3.771071 20 O 3.679471 3.647455 2.692512 4.389422 4.479444 21 O 4.599390 3.524023 2.749741 4.453381 3.523446 22 C 4.978033 3.771792 3.381350 4.806834 3.280659 23 O 5.988246 4.480432 4.158748 5.413459 3.647676 11 12 13 14 15 11 H 0.000000 12 H 1.801652 0.000000 13 C 2.118882 2.125443 0.000000 14 H 2.505701 2.506833 1.101810 0.000000 15 H 4.831203 3.648672 3.043809 3.247707 0.000000 16 C 4.521369 3.124686 3.087151 3.512568 1.090409 17 C 4.846354 3.578931 3.651650 4.372244 2.216171 18 H 5.436876 4.419655 4.127438 4.939088 2.757573 19 C 4.806006 3.379968 4.244826 4.977397 3.379015 20 O 5.412293 4.156965 5.169088 5.987511 4.565706 21 O 4.452615 2.748557 4.113275 4.598211 3.383617 22 C 4.238968 2.508814 3.407328 3.654444 2.268612 23 O 4.389479 2.693070 3.767282 3.678109 2.930433 16 17 18 19 20 16 C 0.000000 17 C 1.349890 0.000000 18 H 2.216170 1.090408 0.000000 19 C 2.303998 1.496178 2.268610 0.000000 20 O 3.505954 2.508195 2.930429 1.217328 0.000000 21 O 2.356020 2.356019 3.383615 1.410294 2.240731 22 C 1.496178 2.303998 3.379015 2.274155 3.404585 23 O 2.508197 3.505955 4.565707 3.404583 4.445304 21 22 23 21 O 0.000000 22 C 1.410297 0.000000 23 O 2.240730 1.217327 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): 1.1313162 0.7529714 0.6146864 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 457.1233518486 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000242 0.000000 0.000071 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.879148356248E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9981 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=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.83D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.19D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.10D-07 Max=4.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.27D-08 Max=8.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.60D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000061390 -0.000001187 0.000037570 2 6 -0.000926108 0.000003197 0.000560023 3 6 -0.000925935 -0.000003239 0.000559949 4 1 -0.000061372 0.000001179 0.000037567 5 6 -0.001603122 -0.000007724 0.000920845 6 1 -0.000181851 0.000006610 0.000104063 7 6 -0.001246718 -0.000002734 0.000717556 8 1 -0.000105318 0.000007130 0.000010153 9 1 -0.000060796 -0.000002907 0.000076757 10 6 -0.001247083 0.000002732 0.000717693 11 1 -0.000060856 0.000002828 0.000076766 12 1 -0.000105373 -0.000007046 0.000010180 13 6 -0.001603499 0.000007780 0.000921037 14 1 -0.000181905 -0.000006606 0.000104085 15 1 0.000269111 -0.000006443 -0.000186522 16 6 0.002277008 0.000006123 -0.001625431 17 6 0.002277105 -0.000006044 -0.001625534 18 1 0.000269144 0.000006462 -0.000186542 19 6 0.000941869 0.000005158 -0.000527971 20 8 0.000554028 0.000027948 -0.000133093 21 8 0.000286815 -0.000000038 0.000092138 22 6 0.000941884 -0.000005187 -0.000527958 23 8 0.000554360 -0.000027989 -0.000133332 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277105 RMS 0.000685271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.003143278 at pt 71 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 7.16280 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.898315 1.232944 -1.460802 2 6 0 -2.406048 0.724831 -0.618353 3 6 0 -2.406481 -0.723514 -0.618986 4 1 0 -2.899022 -1.230595 -1.461897 5 6 0 -1.829207 -1.408935 0.381232 6 1 0 -1.821002 -2.510642 0.392254 7 6 0 -1.177603 -0.761580 1.544826 8 1 0 -0.113313 -1.129547 1.602657 9 1 0 -1.688743 -1.129503 2.477383 10 6 0 -1.177041 0.760272 1.545432 11 1 0 -1.687757 1.127828 2.478365 12 1 0 -0.112471 1.127415 1.603383 13 6 0 -1.828338 1.409033 0.382449 14 1 0 -1.819476 2.510725 0.394434 15 1 0 0.061184 1.378909 -2.050342 16 6 0 0.606344 0.674925 -1.420910 17 6 0 0.606346 -0.674855 -1.420955 18 1 0 0.061191 -1.378799 -2.050435 19 6 0 1.512882 -1.137048 -0.323994 20 8 0 1.853777 -2.222601 0.108653 21 8 0 2.047650 -0.000022 0.316346 22 6 0 1.512880 1.137047 -0.323919 23 8 0 1.853777 2.222570 0.108802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100103 0.000000 3 C 2.185928 1.448346 0.000000 4 H 2.463539 2.185928 1.100103 0.000000 5 C 3.393465 2.425876 1.342938 2.138559 0.000000 6 H 4.313798 3.439751 2.135232 2.497704 1.101792 7 C 3.996595 2.897902 2.488709 3.496232 1.482433 8 H 4.766800 3.691644 3.218568 4.142689 2.124671 9 H 4.749055 3.679221 3.204291 4.122248 2.119355 10 C 3.496233 2.488710 2.897904 3.996598 2.546790 11 H 4.122322 3.204374 3.679350 4.749209 3.294411 12 H 4.142620 3.218490 3.691523 4.766657 3.297561 13 C 2.138558 1.342939 2.425877 3.393466 2.817969 14 H 2.497704 2.135234 3.439753 4.313799 3.919695 15 H 3.021175 2.926712 3.543774 3.989812 4.154299 16 C 3.549030 3.117867 3.416990 3.990021 3.677240 17 C 3.990480 3.417281 3.118116 3.549384 3.117477 18 H 3.990934 3.544488 2.927089 3.021788 3.080181 19 C 5.134964 4.348707 3.952143 4.557244 3.426488 20 O 6.081642 5.230871 4.574551 5.102921 3.781630 21 O 5.398244 4.608091 4.608424 5.398705 4.125441 22 C 4.556352 3.951533 4.348580 5.134745 4.260142 23 O 5.101509 4.573629 5.230572 6.081162 5.179422 6 7 8 9 10 6 H 0.000000 7 C 2.191256 0.000000 8 H 2.507727 1.127589 0.000000 9 H 2.504556 1.125298 1.801978 0.000000 10 C 3.527518 1.521852 2.169380 2.168323 0.000000 11 H 4.196197 2.168320 2.888162 2.257331 1.125297 12 H 4.197781 2.169386 2.256962 2.888284 1.127591 13 C 3.919694 2.546789 3.297667 3.294299 1.482433 14 H 5.021368 3.527518 4.197902 4.196073 2.191256 15 H 4.963618 4.363658 4.434772 5.463943 3.852986 16 C 4.396294 3.747212 3.593882 4.870326 3.462215 17 C 3.542577 3.462059 3.141160 4.546557 3.746933 18 H 3.284882 3.852463 3.665742 4.860613 4.363382 19 C 3.676214 3.297298 2.521221 4.254195 3.785533 20 O 3.696945 3.658749 2.701159 4.399454 4.488622 21 O 4.612531 3.534316 2.756844 4.461664 3.533742 22 C 4.993326 3.786251 3.390229 4.820263 3.297289 23 O 5.998969 4.489608 4.163861 5.421809 3.658972 11 12 13 14 15 11 H 0.000000 12 H 1.801977 0.000000 13 C 2.119364 2.124662 0.000000 14 H 2.504501 2.507782 1.101793 0.000000 15 H 4.861175 3.666485 3.080531 3.285547 0.000000 16 C 4.546688 3.141304 3.117482 3.542632 1.090402 17 C 4.870038 3.593257 3.677301 4.396382 2.216140 18 H 5.463701 4.434147 4.154667 4.964141 2.757709 19 C 4.819437 3.388856 4.259735 4.992694 3.379015 20 O 5.420643 4.162085 5.178968 5.998236 4.565690 21 O 4.460902 2.755667 4.124693 4.611357 3.383594 22 C 4.254053 2.521182 3.425883 3.675272 2.268580 23 O 4.399518 2.701716 3.780832 3.695593 2.930368 16 17 18 19 20 16 C 0.000000 17 C 1.349780 0.000000 18 H 2.216140 1.090402 0.000000 19 C 2.303971 1.496246 2.268578 0.000000 20 O 3.505897 2.508247 2.930363 1.217300 0.000000 21 O 2.356051 2.356050 3.383592 1.410262 2.240665 22 C 1.496247 2.303971 3.379015 2.274095 3.404492 23 O 2.508249 3.505897 4.565690 3.404490 4.445171 21 22 23 21 O 0.000000 22 C 1.410264 0.000000 23 O 2.240665 1.217299 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): 1.1289635 0.7473549 0.6116421 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 456.5541467860 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000229 0.000000 0.000060 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.883617812892E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9981 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=2.69D-03 Max=2.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.81D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.17D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.94D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=4.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.17D-08 Max=8.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.60D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.02D-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 1 -0.000069456 -0.000000937 0.000040958 2 6 -0.000956944 0.000000991 0.000564613 3 6 -0.000956750 -0.000001027 0.000564535 4 1 -0.000069432 0.000000930 0.000040952 5 6 -0.001464392 -0.000005169 0.000835385 6 1 -0.000160546 0.000004981 0.000091202 7 6 -0.001143558 -0.000002244 0.000650007 8 1 -0.000096940 0.000005926 0.000011615 9 1 -0.000058194 -0.000002365 0.000068937 10 6 -0.001143872 0.000002265 0.000650114 11 1 -0.000058241 0.000002299 0.000068944 12 1 -0.000096986 -0.000005853 0.000011634 13 6 -0.001464769 0.000005219 0.000835558 14 1 -0.000160599 -0.000004978 0.000091223 15 1 0.000262108 -0.000007425 -0.000176645 16 6 0.002185938 0.000007441 -0.001538452 17 6 0.002186006 -0.000007367 -0.001538534 18 1 0.000262131 0.000007444 -0.000176658 19 6 0.000881718 0.000005729 -0.000488216 20 8 0.000511276 0.000026057 -0.000120134 21 8 0.000218134 -0.000000044 0.000121536 22 6 0.000881748 -0.000005762 -0.000488218 23 8 0.000511620 -0.000026111 -0.000120355 ------------------------------------------------------------------- Cartesian Forces: Max 0.002186006 RMS 0.000646855 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.003339057 at pt 71 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 7.42811 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.904736 1.232874 -1.457105 2 6 0 -2.413171 0.724832 -0.614212 3 6 0 -2.413602 -0.723515 -0.614846 4 1 0 -2.905440 -1.230525 -1.458201 5 6 0 -1.839502 -1.408957 0.387095 6 1 0 -1.834200 -2.510647 0.399766 7 6 0 -1.185658 -0.761577 1.549361 8 1 0 -0.120955 -1.129174 1.603525 9 1 0 -1.693883 -1.129751 2.483335 10 6 0 -1.185099 0.760270 1.549967 11 1 0 -1.692901 1.128070 2.484317 12 1 0 -0.120117 1.127047 1.604252 13 6 0 -1.838636 1.409056 0.388313 14 1 0 -1.832678 2.510732 0.401949 15 1 0 0.082757 1.378993 -2.066378 16 6 0 0.622017 0.674875 -1.432043 17 6 0 0.622019 -0.674805 -1.432089 18 1 0 0.082766 -1.378883 -2.066473 19 6 0 1.519193 -1.137019 -0.327378 20 8 0 1.856510 -2.222542 0.108070 21 8 0 2.048787 -0.000023 0.317231 22 6 0 1.519192 1.137018 -0.327304 23 8 0 1.856511 2.222510 0.108217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100096 0.000000 3 C 2.185879 1.448347 0.000000 4 H 2.463399 2.185879 1.100096 0.000000 5 C 3.393386 2.425854 1.342873 2.138499 0.000000 6 H 4.313695 3.439722 2.135178 2.497661 1.101776 7 C 3.996486 2.897800 2.488591 3.496140 1.482388 8 H 4.764049 3.689166 3.215892 4.139782 2.124002 9 H 4.751340 3.681257 3.206517 4.124771 2.119761 10 C 3.496140 2.488592 2.897802 3.996488 2.546775 11 H 4.124845 3.206599 3.681385 4.751492 3.294896 12 H 4.139712 3.215814 3.689045 4.763905 3.296828 13 C 2.138499 1.342873 2.425855 3.393386 2.818013 14 H 2.497661 2.135180 3.439723 4.313697 3.919723 15 H 3.052488 2.960806 3.572016 4.013576 4.181779 16 C 3.570711 3.143837 3.440681 4.009263 3.702796 17 C 4.009722 3.440972 3.144083 3.571061 3.147617 18 H 4.014694 3.572727 2.961179 3.053094 3.117052 19 C 5.144300 4.360304 3.964909 4.567810 3.444598 20 O 6.087621 5.238213 4.582963 5.110134 3.794770 21 O 5.404229 4.615416 4.615748 5.404689 4.136275 22 C 4.566922 3.964302 4.360176 5.144080 4.274714 23 O 5.108727 4.582044 5.237915 6.087142 5.189011 6 7 8 9 10 6 H 0.000000 7 C 2.191214 0.000000 8 H 2.508527 1.127676 0.000000 9 H 2.503562 1.125235 1.802267 0.000000 10 C 3.527491 1.521848 2.169163 2.168460 0.000000 11 H 4.195901 2.168457 2.888245 2.257822 1.125234 12 H 4.197819 2.169168 2.256221 2.888367 1.127678 13 C 3.919722 2.546774 3.296934 3.294786 1.482388 14 H 5.021379 3.527491 4.197939 4.195777 2.191214 15 H 4.988576 4.389133 4.449785 5.490914 3.881782 16 C 4.419964 3.770922 3.608500 4.893900 3.487885 17 C 3.571977 3.487731 3.158071 4.571753 3.770646 18 H 3.322346 3.881265 3.684120 4.890737 4.388860 19 C 3.696057 3.313507 2.533483 4.268960 3.799648 20 O 3.713412 3.669676 2.709651 4.409236 4.497512 21 O 4.624676 3.543973 2.763569 4.469437 3.543402 22 C 5.007927 3.800361 3.399089 4.833403 3.313498 23 O 6.009087 4.498496 4.168945 5.429930 3.669902 11 12 13 14 15 11 H 0.000000 12 H 1.802267 0.000000 13 C 2.119771 2.123993 0.000000 14 H 2.503507 2.508582 1.101777 0.000000 15 H 4.891294 3.684856 3.117397 3.323005 0.000000 16 C 4.571883 3.158214 3.147623 3.572034 1.090396 17 C 4.893613 3.607881 3.702859 4.420054 2.216126 18 H 5.490674 4.449165 4.182148 4.989101 2.757876 19 C 4.832578 3.397724 4.274310 5.007299 3.379021 20 O 5.428763 4.167176 5.188558 6.008357 4.565684 21 O 4.468678 2.762400 4.135530 4.623509 3.383570 22 C 4.268821 2.533445 3.443998 3.695123 2.268540 23 O 4.409306 2.710207 3.793979 3.712071 2.930288 16 17 18 19 20 16 C 0.000000 17 C 1.349680 0.000000 18 H 2.216126 1.090395 0.000000 19 C 2.303947 1.496311 2.268539 0.000000 20 O 3.505845 2.508295 2.930284 1.217274 0.000000 21 O 2.356082 2.356081 3.383569 1.410231 2.240605 22 C 1.496312 2.303947 3.379021 2.274037 3.404405 23 O 2.508297 3.505845 4.565685 3.404403 4.445052 21 22 23 21 O 0.000000 22 C 1.410233 0.000000 23 O 2.240604 1.217274 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): 1.1266960 0.7418087 0.6085974 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 455.9917475152 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000214 0.000000 0.000050 Rot= 1.000000 0.000000 0.000040 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) = -0.887844044391E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9981 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=2.69D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.14D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.00D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.08D-08 Max=8.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.59D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=1.99D-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 1 -0.000076283 -0.000000742 0.000043817 2 6 -0.000980148 -0.000000570 0.000566346 3 6 -0.000979930 0.000000540 0.000566262 4 1 -0.000076253 0.000000734 0.000043808 5 6 -0.001342381 -0.000003478 0.000760384 6 1 -0.000142312 0.000003651 0.000080285 7 6 -0.001045255 -0.000001884 0.000586630 8 1 -0.000088902 0.000004922 0.000011792 9 1 -0.000054578 -0.000001872 0.000061991 10 6 -0.001045523 0.000001922 0.000586708 11 1 -0.000054615 0.000001817 0.000061996 12 1 -0.000088943 -0.000004857 0.000011802 13 6 -0.001342752 0.000003526 0.000760540 14 1 -0.000142365 -0.000003649 0.000080306 15 1 0.000255211 -0.000008388 -0.000167136 16 6 0.002102986 0.000008561 -0.001458940 17 6 0.002103025 -0.000008490 -0.001458996 18 1 0.000255227 0.000008405 -0.000167144 19 6 0.000826357 0.000006230 -0.000452495 20 8 0.000468793 0.000024592 -0.000106308 21 8 0.000153085 -0.000000048 0.000147375 22 6 0.000826419 -0.000006273 -0.000452502 23 8 0.000469138 -0.000024649 -0.000106519 ------------------------------------------------------------------- Cartesian Forces: Max 0.002103025 RMS 0.000612312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 69 Maximum DWI gradient std dev = 0.003625957 at pt 72 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 7.69341 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.912063 1.232809 -1.452943 2 6 0 -2.420826 0.724829 -0.609829 3 6 0 -2.421256 -0.723512 -0.610464 4 1 0 -2.912765 -1.230461 -1.454039 5 6 0 -1.849480 -1.408967 0.392720 6 1 0 -1.846575 -2.510634 0.406748 7 6 0 -1.193410 -0.761575 1.553670 8 1 0 -0.128351 -1.128849 1.604422 9 1 0 -1.698908 -1.129959 2.488978 10 6 0 -1.192853 0.760268 1.554277 11 1 0 -1.697928 1.128274 2.489960 12 1 0 -0.127517 1.126727 1.605150 13 6 0 -1.848617 1.409066 0.393939 14 1 0 -1.845059 2.510719 0.408933 15 1 0 0.104841 1.379088 -2.082568 16 6 0 0.637921 0.674831 -1.443196 17 6 0 0.637924 -0.674760 -1.443241 18 1 0 0.104851 -1.378976 -2.082664 19 6 0 1.525441 -1.136992 -0.330682 20 8 0 1.859147 -2.222488 0.107538 21 8 0 2.049629 -0.000023 0.318316 22 6 0 1.525440 1.136991 -0.330608 23 8 0 1.859150 2.222456 0.107683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100090 0.000000 3 C 2.185831 1.448342 0.000000 4 H 2.463271 2.185831 1.100090 0.000000 5 C 3.393308 2.425825 1.342816 2.138447 0.000000 6 H 4.313593 3.439683 2.135131 2.497625 1.101760 7 C 3.996380 2.897702 2.488479 3.496048 1.482346 8 H 4.761718 3.687068 3.213632 4.137326 2.123434 9 H 4.753226 3.682935 3.208353 4.126855 2.120098 10 C 3.496048 2.488480 2.897703 3.996382 2.546754 11 H 4.126928 3.208433 3.683062 4.753377 3.295296 12 H 4.137256 3.213553 3.686946 4.761574 3.296194 13 C 2.138447 1.342816 2.425826 3.393308 2.818034 14 H 2.497625 2.135132 3.439684 4.313594 3.919723 15 H 3.085375 2.995999 3.601276 4.038656 4.209474 16 C 3.593581 3.170637 3.465165 4.029594 3.728266 17 C 4.030053 3.465455 3.170879 3.593927 3.177576 18 H 4.039771 3.601984 2.996368 3.085973 3.154019 19 C 5.154306 4.372336 3.978148 4.579120 3.462279 20 O 6.094147 5.245900 4.591765 5.117986 3.807500 21 O 5.410695 4.622968 4.623297 5.411152 4.146530 22 C 4.578237 3.977545 4.372208 5.154085 4.288962 23 O 5.116584 4.590851 5.245602 6.093668 5.198310 6 7 8 9 10 6 H 0.000000 7 C 2.191178 0.000000 8 H 2.509192 1.127748 0.000000 9 H 2.502748 1.125182 1.802522 0.000000 10 C 3.527461 1.521843 2.168972 2.168575 0.000000 11 H 4.195655 2.168572 2.888313 2.258233 1.125181 12 H 4.197824 2.168978 2.255576 2.888435 1.127750 13 C 3.919722 2.546754 3.296300 3.295186 1.482346 14 H 5.021354 3.527460 4.197944 4.195532 2.191179 15 H 5.013448 4.414762 4.465201 5.517958 3.910702 16 C 4.443220 3.794501 3.623314 4.917319 3.513385 17 C 3.600782 3.513232 3.175157 4.596774 3.794228 18 H 3.359447 3.910191 3.702911 4.920921 4.414492 19 C 3.714995 3.329245 2.545530 4.283335 3.813370 20 O 3.728932 3.680173 2.717878 4.418668 4.506062 21 O 4.635881 3.552937 2.769822 4.476612 3.552369 22 C 5.021887 3.814080 3.407843 4.846189 3.329238 23 O 6.018636 4.507044 4.173923 5.437741 3.680400 11 12 13 14 15 11 H 0.000000 12 H 1.802522 0.000000 13 C 2.120108 2.123425 0.000000 14 H 2.502694 2.509247 1.101761 0.000000 15 H 4.921473 3.703638 3.154360 3.360100 0.000000 16 C 4.596903 3.175298 3.177584 3.600841 1.090390 17 C 4.917032 3.622698 3.728331 4.443313 2.216124 18 H 5.517718 4.464585 4.209843 5.013974 2.758064 19 C 4.845365 3.406485 4.288561 5.021264 3.379033 20 O 5.436573 4.172160 5.197858 6.017909 4.565687 21 O 4.475855 2.768658 4.145790 4.634720 3.383547 22 C 4.283198 2.545492 3.461684 3.714070 2.268496 23 O 4.418742 2.718432 3.806716 3.727601 2.930200 16 17 18 19 20 16 C 0.000000 17 C 1.349591 0.000000 18 H 2.216124 1.090389 0.000000 19 C 2.303926 1.496373 2.268495 0.000000 20 O 3.505798 2.508339 2.930196 1.217250 0.000000 21 O 2.356113 2.356112 3.383545 1.410202 2.240550 22 C 1.496373 2.303927 3.379033 2.273983 3.404325 23 O 2.508340 3.505798 4.565688 3.404323 4.444944 21 22 23 21 O 0.000000 22 C 1.410204 0.000000 23 O 2.240549 1.217250 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): 1.1245130 0.7363442 0.6055607 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 455.4373852948 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000199 0.000000 0.000040 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.891851495040E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9981 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=2.69D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.76D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.92D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=4.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.99D-08 Max=7.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.58D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.98D-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 1 -0.000081856 -0.000000595 0.000046187 2 6 -0.000995748 -0.000001566 0.000565479 3 6 -0.000995513 0.000001539 0.000565390 4 1 -0.000081822 0.000000589 0.000046176 5 6 -0.001235246 -0.000002319 0.000694593 6 1 -0.000126790 0.000002618 0.000071048 7 6 -0.000952496 -0.000001634 0.000527633 8 1 -0.000081282 0.000004099 0.000010961 9 1 -0.000050240 -0.000001433 0.000055833 10 6 -0.000952724 0.000001688 0.000527686 11 1 -0.000050267 0.000001388 0.000055837 12 1 -0.000081317 -0.000004040 0.000010964 13 6 -0.001235617 0.000002362 0.000694737 14 1 -0.000126845 -0.000002616 0.000071068 15 1 0.000248391 -0.000009295 -0.000158001 16 6 0.002026665 0.000009515 -0.001385560 17 6 0.002026675 -0.000009449 -0.001385589 18 1 0.000248397 0.000009310 -0.000158004 19 6 0.000775349 0.000006694 -0.000420353 20 8 0.000427028 0.000023498 -0.000092279 21 8 0.000092442 -0.000000053 0.000169052 22 6 0.000775421 -0.000006732 -0.000420382 23 8 0.000427393 -0.000023567 -0.000092476 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026675 RMS 0.000581111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 69 Maximum DWI gradient std dev = 0.003971621 at pt 72 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 7.95872 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.920243 1.232751 -1.448344 2 6 0 -2.428972 0.724824 -0.605226 3 6 0 -2.429400 -0.723507 -0.605862 4 1 0 -2.920941 -1.230404 -1.449442 5 6 0 -1.859163 -1.408970 0.398125 6 1 0 -1.858213 -2.510610 0.413258 7 6 0 -1.200831 -0.761572 1.557742 8 1 0 -0.135464 -1.128567 1.605265 9 1 0 -1.703727 -1.130131 2.494330 10 6 0 -1.200275 0.760266 1.558349 11 1 0 -1.702750 1.128442 2.495313 12 1 0 -0.134633 1.126451 1.605993 13 6 0 -1.858303 1.409069 0.399345 14 1 0 -1.856701 2.510696 0.415445 15 1 0 0.127385 1.379189 -2.098863 16 6 0 0.654045 0.674790 -1.454354 17 6 0 0.654047 -0.674719 -1.454400 18 1 0 0.127395 -1.379076 -2.098959 19 6 0 1.531618 -1.136966 -0.333907 20 8 0 1.861670 -2.222440 0.107065 21 8 0 2.050168 -0.000023 0.319591 22 6 0 1.531618 1.136965 -0.333833 23 8 0 1.861675 2.222408 0.107209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100084 0.000000 3 C 2.185783 1.448331 0.000000 4 H 2.463155 2.185783 1.100084 0.000000 5 C 3.393232 2.425793 1.342765 2.138402 0.000000 6 H 4.313493 3.439638 2.135087 2.497593 1.101745 7 C 3.996280 2.897608 2.488375 3.495960 1.482307 8 H 4.759763 3.685309 3.211743 4.135273 2.122958 9 H 4.754766 3.684303 3.209850 4.128560 2.120375 10 C 3.495959 2.488375 2.897609 3.996281 2.546731 11 H 4.128632 3.209930 3.684429 4.754917 3.295621 12 H 4.135202 3.211664 3.685186 4.759617 3.295650 13 C 2.138401 1.342765 2.425793 3.393233 2.818039 14 H 2.497593 2.135088 3.439639 4.313494 3.919704 15 H 3.119721 3.032179 3.631464 4.064974 4.237352 16 C 3.617581 3.198205 3.490388 4.050965 3.753658 17 C 4.051424 3.490677 3.198444 3.617921 3.207366 18 H 4.066084 3.632168 3.032542 3.120310 3.191040 19 C 5.164939 4.384763 3.991812 4.591125 3.479548 20 O 6.101175 5.253887 4.600907 5.126423 3.819823 21 O 5.417593 4.630700 4.631028 5.418048 4.156220 22 C 4.590248 3.991214 4.384634 5.164717 4.302899 23 O 5.125028 4.599998 5.253590 6.100696 5.207319 6 7 8 9 10 6 H 0.000000 7 C 2.191147 0.000000 8 H 2.509738 1.127808 0.000000 9 H 2.502089 1.125139 1.802744 0.000000 10 C 3.527428 1.521839 2.168805 2.168669 0.000000 11 H 4.195452 2.168667 2.888366 2.258573 1.125138 12 H 4.197804 2.168811 2.255018 2.888488 1.127810 13 C 3.919704 2.546730 3.295757 3.295511 1.482307 14 H 5.021306 3.527428 4.197923 4.195329 2.191148 15 H 5.038242 4.440470 4.480903 5.545005 3.939663 16 C 4.466116 3.817908 3.638226 4.940540 3.538671 17 C 3.629062 3.538519 3.192312 4.621577 3.817637 18 H 3.396210 3.939157 3.721979 4.951090 4.440202 19 C 3.733109 3.344478 2.557268 4.297258 3.826665 20 O 3.743571 3.690191 2.725749 4.427666 4.514230 21 O 4.646209 3.561175 2.775528 4.483120 3.560610 22 C 5.035265 3.827372 3.416416 4.858568 3.344472 23 O 6.027660 4.515211 4.178728 5.445177 3.690421 11 12 13 14 15 11 H 0.000000 12 H 1.802744 0.000000 13 C 2.120384 2.122948 0.000000 14 H 2.502035 2.509792 1.101745 0.000000 15 H 4.951638 3.722698 3.191378 3.396859 0.000000 16 C 4.621705 3.192449 3.207376 3.629124 1.090384 17 C 4.940254 3.637614 3.753725 4.466212 2.216132 18 H 5.544764 4.480289 4.237721 5.038769 2.758265 19 C 4.857746 3.415064 4.302501 5.034647 3.379049 20 O 5.444008 4.176970 5.206869 6.026936 4.565697 21 O 4.482365 2.774370 4.155484 4.645054 3.383524 22 C 4.297124 2.557230 3.478959 3.732192 2.268451 23 O 4.427745 2.726301 3.819045 3.742251 2.930108 16 17 18 19 20 16 C 0.000000 17 C 1.349509 0.000000 18 H 2.216132 1.090384 0.000000 19 C 2.303909 1.496431 2.268450 0.000000 20 O 3.505757 2.508379 2.930104 1.217228 0.000000 21 O 2.356144 2.356143 3.383523 1.410175 2.240499 22 C 1.496432 2.303910 3.379049 2.273931 3.404251 23 O 2.508380 3.505757 4.565697 3.404249 4.444848 21 22 23 21 O 0.000000 22 C 1.410177 0.000000 23 O 2.240499 1.217227 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): 1.1224137 0.7309702 0.6025392 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 454.8920900240 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000182 0.000000 0.000029 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.895660775148E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9981 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=2.69D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.71D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.91D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.91D-08 Max=7.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.57D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=1.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000086199 -0.000000498 0.000048093 2 6 -0.001003992 -0.000002095 0.000562228 3 6 -0.001003741 0.000002073 0.000562134 4 1 -0.000086160 0.000000491 0.000048079 5 6 -0.001141013 -0.000001457 0.000636775 6 1 -0.000113609 0.000001847 0.000063244 7 6 -0.000865661 -0.000001474 0.000473050 8 1 -0.000074129 0.000003433 0.000009382 9 1 -0.000045436 -0.000001054 0.000050373 10 6 -0.000865851 0.000001539 0.000473079 11 1 -0.000045455 0.000001017 0.000050375 12 1 -0.000074160 -0.000003380 0.000009378 13 6 -0.001141387 0.000001497 0.000636913 14 1 -0.000113667 -0.000001846 0.000063266 15 1 0.000241602 -0.000010120 -0.000149203 16 6 0.001955501 0.000010298 -0.001317063 17 6 0.001955481 -0.000010233 -0.001317072 18 1 0.000241601 0.000010134 -0.000149203 19 6 0.000728168 0.000007075 -0.000391422 20 8 0.000386372 0.000022751 -0.000078533 21 8 0.000036726 -0.000000055 0.000186312 22 6 0.000728261 -0.000007121 -0.000391459 23 8 0.000386746 -0.000022823 -0.000078724 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955501 RMS 0.000552703 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 69 Maximum DWI gradient std dev = 0.004351046 at pt 72 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 8.22403 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.929213 1.232698 -1.443342 2 6 0 -2.437563 0.724816 -0.600425 3 6 0 -2.437988 -0.723500 -0.601061 4 1 0 -2.929906 -1.230351 -1.444441 5 6 0 -1.868575 -1.408966 0.403330 6 1 0 -1.869198 -2.510580 0.419354 7 6 0 -1.207903 -0.761570 1.561569 8 1 0 -0.142268 -1.128323 1.605981 9 1 0 -1.708267 -1.130271 2.499415 10 6 0 -1.207349 0.760264 1.562176 11 1 0 -1.707291 1.128578 2.500398 12 1 0 -0.141440 1.126212 1.606709 13 6 0 -1.867718 1.409066 0.404551 14 1 0 -1.867693 2.510666 0.421543 15 1 0 0.150340 1.379291 -2.115216 16 6 0 0.670373 0.674754 -1.465507 17 6 0 0.670376 -0.674682 -1.465553 18 1 0 0.150350 -1.379177 -2.115313 19 6 0 1.537717 -1.136942 -0.337055 20 8 0 1.864063 -2.222397 0.106657 21 8 0 2.050403 -0.000024 0.321041 22 6 0 1.537718 1.136941 -0.336981 23 8 0 1.864071 2.222364 0.106800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100078 0.000000 3 C 2.185737 1.448316 0.000000 4 H 2.463049 2.185737 1.100078 0.000000 5 C 3.393161 2.425757 1.342720 2.138361 0.000000 6 H 4.313397 3.439589 2.135047 2.497563 1.101730 7 C 3.996185 2.897520 2.488278 3.495876 1.482271 8 H 4.758135 3.683847 3.210179 4.133572 2.122561 9 H 4.756013 3.685407 3.211060 4.129942 2.120599 10 C 3.495876 2.488278 2.897521 3.996186 2.546705 11 H 4.130014 3.211140 3.685534 4.756164 3.295882 12 H 4.133500 3.210100 3.683723 4.757989 3.295186 13 C 2.138361 1.342721 2.425758 3.393161 2.818033 14 H 2.497563 2.135048 3.439591 4.313398 3.919675 15 H 3.155401 3.069230 3.662491 4.092443 4.265381 16 C 3.642638 3.226475 3.516290 4.073314 3.778982 17 C 4.073773 3.516578 3.226710 3.642972 3.236999 18 H 4.093549 3.663191 3.069587 3.155978 3.228081 19 C 5.176150 4.397540 4.005854 4.603769 3.496426 20 O 6.108655 5.262130 4.610336 5.135387 3.831745 21 O 5.424871 4.638570 4.638895 5.425322 4.165366 22 C 4.602898 4.005260 4.397410 5.175926 4.316542 23 O 5.133999 4.609433 5.261834 6.108176 5.216046 6 7 8 9 10 6 H 0.000000 7 C 2.191119 0.000000 8 H 2.510181 1.127856 0.000000 9 H 2.501560 1.125104 1.802936 0.000000 10 C 3.527394 1.521834 2.168658 2.168746 0.000000 11 H 4.195287 2.168743 2.888405 2.258850 1.125103 12 H 4.197764 2.168664 2.254536 2.888528 1.127858 13 C 3.919674 2.546705 3.295293 3.295772 1.482271 14 H 5.021247 3.527394 4.197884 4.195163 2.191120 15 H 5.062971 4.466191 4.496783 5.571996 3.968593 16 C 4.488706 3.841112 3.653152 4.963532 3.563709 17 C 3.656888 3.563558 3.209440 4.646124 3.840842 18 H 3.432664 3.968091 3.741201 4.981177 4.465924 19 C 3.750481 3.359183 2.568622 4.310687 3.839513 20 O 3.757402 3.699698 2.733192 4.436166 4.521988 21 O 4.655731 3.568672 2.780636 4.488917 3.568109 22 C 5.048122 3.840218 3.424745 4.870505 3.359178 23 O 6.036203 4.522968 4.183306 5.452189 3.699929 11 12 13 14 15 11 H 0.000000 12 H 1.802936 0.000000 13 C 2.120609 2.122552 0.000000 14 H 2.501506 2.510235 1.101731 0.000000 15 H 4.981721 3.741912 3.228417 3.433309 0.000000 16 C 4.646251 3.209574 3.237011 3.656954 1.090380 17 C 4.963246 3.652541 3.779050 4.488805 2.216147 18 H 5.571755 4.496172 4.265749 5.063498 2.758468 19 C 4.869682 3.423398 4.316148 5.047508 3.379068 20 O 5.451019 4.181552 5.215597 6.035482 4.565711 21 O 4.488163 2.779482 4.164634 4.654583 3.383503 22 C 4.310554 2.568582 3.495843 3.749574 2.268406 23 O 4.436249 2.733742 3.830974 3.756095 2.930017 16 17 18 19 20 16 C 0.000000 17 C 1.349436 0.000000 18 H 2.216146 1.090380 0.000000 19 C 2.303895 1.496487 2.268406 0.000000 20 O 3.505721 2.508416 2.930014 1.217207 0.000000 21 O 2.356175 2.356174 3.383502 1.410150 2.240452 22 C 1.496487 2.303895 3.379068 2.273883 3.404183 23 O 2.508418 3.505721 4.565711 3.404182 4.444760 21 22 23 21 O 0.000000 22 C 1.410152 0.000000 23 O 2.240452 1.217206 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): 1.1203968 0.7256933 0.5995389 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 454.3566691166 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000165 0.000000 0.000019 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) = -0.899288711278E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9981 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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.91D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.88D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.83D-08 Max=7.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.56D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000089377 -0.000000443 0.000049568 2 6 -0.001005248 -0.000002225 0.000556759 3 6 -0.001004987 0.000002204 0.000556661 4 1 -0.000089336 0.000000436 0.000049552 5 6 -0.001057736 -0.000000743 0.000585750 6 1 -0.000102406 0.000001295 0.000056639 7 6 -0.000784854 -0.000001389 0.000422784 8 1 -0.000067471 0.000002900 0.000007295 9 1 -0.000040388 -0.000000726 0.000045514 10 6 -0.000785014 0.000001465 0.000422792 11 1 -0.000040398 0.000000695 0.000045516 12 1 -0.000067498 -0.000002851 0.000007284 13 6 -0.001058120 0.000000782 0.000585887 14 1 -0.000102463 -0.000001294 0.000056659 15 1 0.000234786 -0.000010847 -0.000140709 16 6 0.001888095 0.000010931 -0.001252323 17 6 0.001888056 -0.000010867 -0.001252317 18 1 0.000234777 0.000010857 -0.000140705 19 6 0.000684344 0.000007394 -0.000365264 20 8 0.000347097 0.000022295 -0.000065469 21 8 -0.000013803 -0.000000057 0.000199095 22 6 0.000684458 -0.000007440 -0.000365310 23 8 0.000347485 -0.000022371 -0.000065657 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888095 RMS 0.000526554 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 70 Maximum DWI gradient std dev = 0.004747642 at pt 72 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 8.48935 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.938903 1.232650 -1.437971 2 6 0 -2.446551 0.724807 -0.595447 3 6 0 -2.446974 -0.723491 -0.596084 4 1 0 -2.939592 -1.230304 -1.439072 5 6 0 -1.877740 -1.408960 0.408354 6 1 0 -1.879615 -2.510547 0.425090 7 6 0 -1.214618 -0.761567 1.565150 8 1 0 -0.148748 -1.128112 1.606513 9 1 0 -1.712472 -1.130385 2.504252 10 6 0 -1.214065 0.760262 1.565758 11 1 0 -1.711496 1.128688 2.505236 12 1 0 -0.147922 1.126006 1.607239 13 6 0 -1.876887 1.409060 0.409576 14 1 0 -1.878117 2.510633 0.427281 15 1 0 0.173661 1.379392 -2.131586 16 6 0 0.686894 0.674722 -1.476641 17 6 0 0.686895 -0.674649 -1.476686 18 1 0 0.173670 -1.379277 -2.131682 19 6 0 1.543735 -1.136921 -0.340131 20 8 0 1.866315 -2.222357 0.106316 21 8 0 2.050337 -0.000024 0.322649 22 6 0 1.543737 1.136919 -0.340057 23 8 0 1.866326 2.222324 0.106458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100073 0.000000 3 C 2.185693 1.448299 0.000000 4 H 2.462954 2.185693 1.100073 0.000000 5 C 3.393093 2.425721 1.342680 2.138324 0.000000 6 H 4.313306 3.439539 2.135008 2.497534 1.101716 7 C 3.996097 2.897438 2.488189 3.495798 1.482237 8 H 4.756790 3.682641 3.208894 4.132172 2.122234 9 H 4.757015 3.686292 3.212031 4.131055 2.120780 10 C 3.495798 2.488189 2.897439 3.996098 2.546679 11 H 4.131127 3.212111 3.686419 4.757166 3.296090 12 H 4.132100 3.208814 3.682515 4.756641 3.294791 13 C 2.138324 1.342680 2.425722 3.393094 2.818019 14 H 2.497534 2.135009 3.439540 4.313307 3.919639 15 H 3.192286 3.107044 3.694268 4.120975 4.293535 16 C 3.668675 3.255378 3.542811 4.096576 3.804245 17 C 4.097036 3.543099 3.255608 3.669002 3.266488 18 H 4.122075 3.694963 3.107393 3.192852 3.265111 19 C 5.187886 4.410624 4.020224 4.616992 3.512937 20 O 6.116536 5.270585 4.620003 5.144817 3.843279 21 O 5.432474 4.646534 4.646857 5.432922 4.173995 22 C 4.616129 4.019635 4.410494 5.187660 4.329910 23 O 5.143437 4.619106 5.270289 6.116057 5.224499 6 7 8 9 10 6 H 0.000000 7 C 2.191094 0.000000 8 H 2.510536 1.127895 0.000000 9 H 2.501140 1.125076 1.803101 0.000000 10 C 3.527361 1.521829 2.168529 2.168807 0.000000 11 H 4.195153 2.168804 2.888431 2.259073 1.125075 12 H 4.197709 2.168535 2.254118 2.888555 1.127897 13 C 3.919638 2.546678 3.294899 3.295979 1.482237 14 H 5.021181 3.527360 4.197830 4.195028 2.191094 15 H 5.087648 4.491869 4.512750 5.598881 3.997432 16 C 4.511040 3.864087 3.668017 4.986268 3.588475 17 C 3.684325 3.588325 3.226461 4.670389 3.863818 18 H 3.468838 3.996934 3.760471 5.011124 4.491603 19 C 3.767193 3.373352 2.579535 4.323591 3.851906 20 O 3.770499 3.708673 2.740154 4.444121 4.529319 21 O 4.664520 3.575428 2.785114 4.493978 3.574867 22 C 5.060514 3.852608 3.432784 4.881973 3.373348 23 O 6.044309 4.530298 4.187613 5.458742 3.708906 11 12 13 14 15 11 H 0.000000 12 H 1.803101 0.000000 13 C 2.120790 2.122224 0.000000 14 H 2.501086 2.510591 1.101717 0.000000 15 H 5.011665 3.761174 3.265445 3.469481 0.000000 16 C 4.670514 3.226591 3.266502 3.684395 1.090377 17 C 4.985981 3.667407 3.804314 4.511142 2.216165 18 H 5.598638 4.512139 4.293903 5.088175 2.758669 19 C 4.881150 3.431441 4.329519 5.059905 3.379089 20 O 5.457569 4.185864 5.224052 6.043591 4.565729 21 O 4.493224 2.783964 4.173267 4.663378 3.383484 22 C 4.323460 2.579494 3.512361 3.766296 2.268364 23 O 4.444208 2.740702 3.842515 3.769204 2.929930 16 17 18 19 20 16 C 0.000000 17 C 1.349371 0.000000 18 H 2.216165 1.090376 0.000000 19 C 2.303884 1.496539 2.268364 0.000000 20 O 3.505689 2.508451 2.929927 1.217187 0.000000 21 O 2.356205 2.356204 3.383483 1.410126 2.240408 22 C 1.496539 2.303884 3.379089 2.273839 3.404121 23 O 2.508453 3.505689 4.565729 3.404119 4.444681 21 22 23 21 O 0.000000 22 C 1.410128 0.000000 23 O 2.240408 1.217187 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): 1.1184608 0.7205178 0.5965643 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 453.8317090670 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000148 0.000000 0.000010 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.902748586141E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9981 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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.86D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.57D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.84D-07 Max=4.42D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.75D-08 Max=7.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.55D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=1.92D-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 1 -0.000091473 -0.000000422 0.000050637 2 6 -0.000999994 -0.000002086 0.000549199 3 6 -0.000999723 0.000002067 0.000549099 4 1 -0.000091430 0.000000415 0.000050619 5 6 -0.000983565 -0.000000101 0.000540449 6 1 -0.000092850 0.000000914 0.000051025 7 6 -0.000709995 -0.000001364 0.000376643 8 1 -0.000061312 0.000002479 0.000004897 9 1 -0.000035270 -0.000000451 0.000041166 10 6 -0.000710125 0.000001447 0.000376632 11 1 -0.000035272 0.000000424 0.000041167 12 1 -0.000061336 -0.000002435 0.000004880 13 6 -0.000983952 0.000000137 0.000540581 14 1 -0.000092912 -0.000000913 0.000051048 15 1 0.000227884 -0.000011470 -0.000132472 16 6 0.001823198 0.000011426 -0.001190371 17 6 0.001823129 -0.000011364 -0.001190343 18 1 0.000227869 0.000011479 -0.000132466 19 6 0.000643388 0.000007641 -0.000341471 20 8 0.000309422 0.000022083 -0.000053369 21 8 -0.000059025 -0.000000058 0.000207531 22 6 0.000643518 -0.000007688 -0.000341527 23 8 0.000309823 -0.000022162 -0.000053554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823198 RMS 0.000502168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 71 Maximum DWI gradient std dev = 0.005153129 at pt 72 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 8.75466 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.949245 1.232606 -1.432264 2 6 0 -2.455893 0.724798 -0.590312 3 6 0 -2.456313 -0.723482 -0.590950 4 1 0 -2.949929 -1.230261 -1.433368 5 6 0 -1.886683 -1.408950 0.413215 6 1 0 -1.889541 -2.510513 0.430515 7 6 0 -1.220975 -0.761564 1.568489 8 1 0 -0.154896 -1.127928 1.606814 9 1 0 -1.716299 -1.130475 2.508864 10 6 0 -1.220423 0.760260 1.569096 11 1 0 -1.715324 1.128776 2.509847 12 1 0 -0.154072 1.125827 1.607538 13 6 0 -1.885833 1.409050 0.414439 14 1 0 -1.888049 2.510600 0.432709 15 1 0 0.197307 1.379489 -2.147935 16 6 0 0.703592 0.674693 -1.487743 17 6 0 0.703593 -0.674619 -1.487788 18 1 0 0.197314 -1.379373 -2.148031 19 6 0 1.549670 -1.136901 -0.343137 20 8 0 1.868416 -2.222321 0.106044 21 8 0 2.049976 -0.000024 0.324395 22 6 0 1.549673 1.136898 -0.343065 23 8 0 1.868430 2.222287 0.106185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100068 0.000000 3 C 2.185651 1.448280 0.000000 4 H 2.462868 2.185651 1.100068 0.000000 5 C 3.393030 2.425685 1.342644 2.138291 0.000000 6 H 4.313219 3.439488 2.134972 2.497504 1.101703 7 C 3.996016 2.897363 2.488109 3.495726 1.482205 8 H 4.755681 3.681649 3.207844 4.131027 2.121966 9 H 4.757814 3.686994 3.212804 4.131947 2.120925 10 C 3.495726 2.488109 2.897363 3.996017 2.546652 11 H 4.132019 3.212885 3.687122 4.757967 3.296253 12 H 4.130954 3.207763 3.681522 4.755530 3.294456 13 C 2.138291 1.342644 2.425685 3.393030 2.818001 14 H 2.497505 2.134973 3.439490 4.313221 3.919599 15 H 3.230255 3.145517 3.726713 4.150482 4.321793 16 C 3.695614 3.284850 3.569892 4.120682 3.829456 17 C 4.121143 3.570180 3.285074 3.695933 3.295843 18 H 4.151577 3.727402 3.145859 3.230807 3.302105 19 C 5.200095 4.423974 4.034876 4.630735 3.529108 20 O 6.124767 5.279211 4.629860 5.154651 3.854439 21 O 5.440353 4.654558 4.654878 5.440796 4.182134 22 C 4.629879 4.034293 4.423843 5.199868 4.343023 23 O 5.153279 4.628968 5.278916 6.124287 5.232688 6 7 8 9 10 6 H 0.000000 7 C 2.191070 0.000000 8 H 2.510820 1.127926 0.000000 9 H 2.500810 1.125054 1.803242 0.000000 10 C 3.527328 1.521824 2.168415 2.168856 0.000000 11 H 4.195045 2.168853 2.888446 2.259252 1.125053 12 H 4.197643 2.168421 2.253755 2.888571 1.127928 13 C 3.919599 2.546652 3.294566 3.296141 1.482205 14 H 5.021114 3.527328 4.197765 4.194919 2.191071 15 H 5.112285 4.517459 4.528723 5.625619 4.026130 16 C 4.533166 3.886817 3.682761 5.008730 3.612952 17 C 3.711434 3.612804 3.243310 4.694349 3.886548 18 H 3.504760 4.025636 3.779701 5.040886 4.517193 19 C 3.783322 3.386985 2.589969 4.335955 3.863841 20 O 3.782933 3.717109 2.746598 4.451501 4.536214 21 O 4.672645 3.581457 2.788947 4.498295 3.580897 22 C 5.072498 3.864542 3.440498 4.892960 3.386982 23 O 6.052019 4.537193 4.191620 5.464811 3.717344 11 12 13 14 15 11 H 0.000000 12 H 1.803241 0.000000 13 C 2.120935 2.121956 0.000000 14 H 2.500755 2.510876 1.101703 0.000000 15 H 5.041423 3.780395 3.302440 3.505403 0.000000 16 C 4.694473 3.243435 3.295861 3.711509 1.090374 17 C 5.008441 3.682151 3.829527 4.533271 2.216186 18 H 5.625373 4.528111 4.322159 5.112812 2.758862 19 C 4.892137 3.439158 4.342634 5.071895 3.379112 20 O 5.463636 4.189873 5.232242 6.051305 4.565749 21 O 4.497541 2.787799 4.181411 4.671511 3.383468 22 C 4.335825 2.589927 3.528538 3.782435 2.268326 23 O 4.451590 2.747144 3.853682 3.781650 2.929849 16 17 18 19 20 16 C 0.000000 17 C 1.349312 0.000000 18 H 2.216186 1.090374 0.000000 19 C 2.303875 1.496588 2.268325 0.000000 20 O 3.505661 2.508485 2.929846 1.217169 0.000000 21 O 2.356234 2.356233 3.383466 1.410104 2.240367 22 C 1.496588 2.303875 3.379112 2.273799 3.404064 23 O 2.508486 3.505662 4.565749 3.404062 4.444608 21 22 23 21 O 0.000000 22 C 1.410106 0.000000 23 O 2.240367 1.217169 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): 1.1166042 0.7154461 0.5936188 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 453.3175948581 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000130 0.000000 0.000001 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.906050526688E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9981 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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.89D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.89D-06 Max=2.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.68D-08 Max=7.72D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.54D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.90D-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 1 -0.000092586 -0.000000432 0.000051330 2 6 -0.000988742 -0.000001748 0.000539669 3 6 -0.000988459 0.000001729 0.000539563 4 1 -0.000092541 0.000000424 0.000051310 5 6 -0.000916863 0.000000514 0.000499914 6 1 -0.000084641 0.000000660 0.000046226 7 6 -0.000640842 -0.000001393 0.000334369 8 1 -0.000055646 0.000002154 0.000002355 9 1 -0.000030219 -0.000000219 0.000037245 10 6 -0.000640946 0.000001481 0.000334340 11 1 -0.000030213 0.000000197 0.000037244 12 1 -0.000055667 -0.000002113 0.000002331 13 6 -0.000917262 -0.000000479 0.000500050 14 1 -0.000084704 -0.000000659 0.000046249 15 1 0.000220854 -0.000011987 -0.000124452 16 6 0.001759702 0.000011801 -0.001130394 17 6 0.001759621 -0.000011741 -0.001130357 18 1 0.000220834 0.000011994 -0.000124445 19 6 0.000604872 0.000007832 -0.000319659 20 8 0.000273488 0.000022054 -0.000042425 21 8 -0.000098970 -0.000000056 0.000211871 22 6 0.000605027 -0.000007880 -0.000319720 23 8 0.000273902 -0.000022132 -0.000042613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001759702 RMS 0.000479113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 71 Maximum DWI gradient std dev = 0.005565369 at pt 72 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 9.01998 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.960171 1.232567 -1.426252 2 6 0 -2.465544 0.724788 -0.585038 3 6 0 -2.465961 -0.723472 -0.585677 4 1 0 -2.960850 -1.230223 -1.427358 5 6 0 -1.895425 -1.408939 0.417931 6 1 0 -1.899045 -2.510480 0.435675 7 6 0 -1.226978 -0.761561 1.571589 8 1 0 -0.160714 -1.127767 1.606850 9 1 0 -1.719723 -1.130547 2.513268 10 6 0 -1.226427 0.760258 1.572196 11 1 0 -1.718746 1.128845 2.514252 12 1 0 -0.159892 1.125670 1.607570 13 6 0 -1.894580 1.409040 0.419156 14 1 0 -1.897561 2.510567 0.437872 15 1 0 0.221242 1.379581 -2.164230 16 6 0 0.720457 0.674667 -1.498802 17 6 0 0.720457 -0.674593 -1.498847 18 1 0 0.221247 -1.379463 -2.164325 19 6 0 1.555520 -1.136883 -0.346080 20 8 0 1.870361 -2.222288 0.105839 21 8 0 2.049332 -0.000025 0.326260 22 6 0 1.555525 1.136880 -0.346008 23 8 0 1.870378 2.222253 0.105978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100063 0.000000 3 C 2.185612 1.448260 0.000000 4 H 2.462790 2.185611 1.100063 0.000000 5 C 3.392970 2.425648 1.342611 2.138261 0.000000 6 H 4.313138 3.439438 2.134936 2.497475 1.101690 7 C 3.995942 2.897294 2.488036 3.495659 1.482176 8 H 4.754771 3.680838 3.206992 4.130094 2.121747 9 H 4.758449 3.687549 3.213416 4.132659 2.121041 10 C 3.495659 2.488036 2.897294 3.995942 2.546625 11 H 4.132731 3.213498 3.687678 4.758604 3.296381 12 H 4.130020 3.206909 3.680708 4.754617 3.294171 13 C 2.138260 1.342612 2.425649 3.392971 2.817979 14 H 2.497475 2.134937 3.439439 4.313140 3.919558 15 H 3.269192 3.184560 3.759750 4.180881 4.350135 16 C 3.723378 3.314827 3.597478 4.145567 3.854623 17 C 4.146029 3.597765 3.315046 3.723688 3.325078 18 H 4.181970 3.760434 3.184893 3.269730 3.339044 19 C 5.212728 4.437553 4.049769 4.644941 3.544962 20 O 6.133300 5.287971 4.639864 5.164832 3.865241 21 O 5.448459 4.662608 4.662926 5.448897 4.189815 22 C 4.644093 4.049191 4.437421 5.212498 4.355899 23 O 5.163469 4.638978 5.287676 6.132819 5.240624 6 7 8 9 10 6 H 0.000000 7 C 2.191048 0.000000 8 H 2.511044 1.127950 0.000000 9 H 2.500553 1.125037 1.803361 0.000000 10 C 3.527297 1.521819 2.168314 2.168894 0.000000 11 H 4.194959 2.168891 2.888450 2.259393 1.125036 12 H 4.197569 2.168320 2.253437 2.888577 1.127952 13 C 3.919557 2.546625 3.294282 3.296268 1.482176 14 H 5.021048 3.527296 4.197693 4.194831 2.191049 15 H 5.136896 4.542925 4.544637 5.652174 4.054650 16 C 4.555124 3.909291 3.697337 5.030903 3.637130 17 C 3.738268 3.636983 3.259936 4.717991 3.909022 18 H 3.540458 4.054159 3.798816 5.070424 4.542659 19 C 3.798939 3.400091 2.599899 4.347773 3.875327 20 O 3.794769 3.725005 2.752503 4.458286 4.542673 21 O 4.680175 3.586780 2.792134 4.501873 3.586221 22 C 5.084125 3.876026 3.447862 4.903461 3.400089 23 O 6.059374 4.543652 4.195305 5.470387 3.725242 11 12 13 14 15 11 H 0.000000 12 H 1.803361 0.000000 13 C 2.121050 2.121737 0.000000 14 H 2.500497 2.511101 1.101691 0.000000 15 H 5.070958 3.799501 3.339379 3.541100 0.000000 16 C 4.718114 3.260056 3.325099 3.738349 1.090373 17 C 5.030613 3.696726 3.854696 4.555232 2.216208 18 H 5.651926 4.544023 4.350499 5.137422 2.759043 19 C 4.902637 3.446524 4.355514 5.083526 3.379135 20 O 5.469209 4.193560 5.240180 6.058663 4.565771 21 O 4.501119 2.790988 4.189097 4.679048 3.383454 22 C 4.347644 2.599855 3.544400 3.798064 2.268291 23 O 4.458378 2.753047 3.864492 3.793499 2.929776 16 17 18 19 20 16 C 0.000000 17 C 1.349259 0.000000 18 H 2.216208 1.090373 0.000000 19 C 2.303868 1.496634 2.268291 0.000000 20 O 3.505638 2.508517 2.929773 1.217152 0.000000 21 O 2.356261 2.356261 3.383453 1.410084 2.240328 22 C 1.496635 2.303869 3.379135 2.273763 3.404012 23 O 2.508518 3.505638 4.565771 3.404010 4.444541 21 22 23 21 O 0.000000 22 C 1.410085 0.000000 23 O 2.240328 1.217152 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): 1.1148254 0.7104789 0.5907047 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 452.8145411346 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000113 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.909201991655E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9981 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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.07D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=2.70D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.77D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.61D-08 Max=7.68D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.54D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=1.90D-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 1 -0.000092805 -0.000000465 0.000051664 2 6 -0.000972052 -0.000001274 0.000528298 3 6 -0.000971760 0.000001255 0.000528187 4 1 -0.000092755 0.000000456 0.000051640 5 6 -0.000856220 0.000001117 0.000463332 6 1 -0.000077510 0.000000498 0.000042076 7 6 -0.000577094 -0.000001462 0.000295687 8 1 -0.000050456 0.000001904 -0.000000209 9 1 -0.000025337 -0.000000021 0.000033678 10 6 -0.000577171 0.000001557 0.000295643 11 1 -0.000025323 0.000000003 0.000033676 12 1 -0.000050474 -0.000001867 -0.000000240 13 6 -0.000856627 -0.000001084 0.000463470 14 1 -0.000077575 -0.000000497 0.000042100 15 1 0.000213664 -0.000012406 -0.000116613 16 6 0.001696745 0.000012067 -0.001071788 17 6 0.001696643 -0.000012009 -0.001071738 18 1 0.000213640 0.000012411 -0.000116605 19 6 0.000568399 0.000007953 -0.000299509 20 8 0.000239420 0.000022180 -0.000032727 21 8 -0.000133765 -0.000000055 0.000212472 22 6 0.000568563 -0.000007999 -0.000299583 23 8 0.000239851 -0.000022260 -0.000032911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696745 RMS 0.000457029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 73 Maximum DWI gradient std dev = 0.005986423 at pt 72 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 9.28530 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.971621 1.232532 -1.419962 2 6 0 -2.475465 0.724777 -0.579639 3 6 0 -2.475880 -0.723462 -0.580280 4 1 0 -2.972293 -1.230189 -1.421070 5 6 0 -1.903988 -1.408927 0.422517 6 1 0 -1.908188 -2.510448 0.440608 7 6 0 -1.232637 -0.761558 1.574458 8 1 0 -0.166205 -1.127624 1.606595 9 1 0 -1.722725 -1.130603 2.517483 10 6 0 -1.232087 0.760256 1.575064 11 1 0 -1.721747 1.128900 2.518467 12 1 0 -0.165385 1.125532 1.607311 13 6 0 -1.903147 1.409028 0.423744 14 1 0 -1.906712 2.510536 0.442807 15 1 0 0.245437 1.379665 -2.180443 16 6 0 0.737477 0.674643 -1.509806 17 6 0 0.737476 -0.674569 -1.509851 18 1 0 0.245439 -1.379546 -2.180536 19 6 0 1.561287 -1.136866 -0.348962 20 8 0 1.872145 -2.222257 0.105697 21 8 0 2.048414 -0.000025 0.328225 22 6 0 1.561293 1.136863 -0.348891 23 8 0 1.872165 2.222222 0.105835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100058 0.000000 3 C 2.185575 1.448239 0.000000 4 H 2.462721 2.185574 1.100058 0.000000 5 C 3.392915 2.425613 1.342582 2.138233 0.000000 6 H 4.313063 3.439388 2.134902 2.497445 1.101678 7 C 3.995874 2.897231 2.487971 3.495598 1.482149 8 H 4.754024 3.680176 3.206301 4.129335 2.121570 9 H 4.758952 3.687984 3.213898 4.133224 2.121132 10 C 3.495598 2.487970 2.897231 3.995874 2.546599 11 H 4.133298 3.213981 3.688115 4.759109 3.296480 12 H 4.129260 3.206217 3.680043 4.753867 3.293928 13 C 2.138232 1.342582 2.425613 3.392916 2.817956 14 H 2.497445 2.134903 3.439389 4.313064 3.919516 15 H 3.308994 3.224091 3.793314 4.212098 4.378547 16 C 3.751896 3.345254 3.625518 4.171169 3.879753 17 C 4.171632 3.625804 3.345467 3.752197 3.354201 18 H 4.213182 3.793991 3.224414 3.309516 3.375913 19 C 5.225738 4.451325 4.064865 4.659557 3.560524 20 O 6.142090 5.296830 4.649975 5.175307 3.875701 21 O 5.456749 4.670658 4.670972 5.457182 4.197068 22 C 4.658718 4.064293 4.451193 5.225506 4.368558 23 O 5.173954 4.649097 5.296536 6.141608 5.248320 6 7 8 9 10 6 H 0.000000 7 C 2.191028 0.000000 8 H 2.511221 1.127969 0.000000 9 H 2.500356 1.125023 1.803463 0.000000 10 C 3.527266 1.521814 2.168222 2.168923 0.000000 11 H 4.194892 2.168920 2.888446 2.259503 1.125022 12 H 4.197489 2.168228 2.253156 2.888575 1.127971 13 C 3.919516 2.546599 3.294041 3.296365 1.482149 14 H 5.020985 3.527266 4.197615 4.194761 2.191028 15 H 5.161491 4.568240 4.560439 5.678523 4.082962 16 C 4.576950 3.931502 3.711707 5.052779 3.661002 17 C 3.764874 3.660857 3.276299 4.741305 3.931234 18 H 3.575954 4.082475 3.817759 5.099709 4.567972 19 C 3.814106 3.412684 2.609314 4.359046 3.886372 20 O 3.806066 3.732368 2.757859 4.464472 4.548700 21 O 4.687169 3.591424 2.794683 4.504726 3.590867 22 C 5.095438 3.887071 3.454864 4.913480 3.412683 23 O 6.066408 4.549680 4.198655 5.475465 3.732607 11 12 13 14 15 11 H 0.000000 12 H 1.803463 0.000000 13 C 2.121142 2.121560 0.000000 14 H 2.500299 2.511279 1.101678 0.000000 15 H 5.100240 3.818434 3.376250 3.576598 0.000000 16 C 4.741426 3.276413 3.354226 3.764962 1.090373 17 C 5.052487 3.711094 3.879827 4.577062 2.216230 18 H 5.678270 4.559822 4.378909 5.162017 2.759211 19 C 4.912653 3.453527 4.368175 5.094846 3.379159 20 O 5.474282 4.196911 5.247877 6.065701 4.565792 21 O 4.503970 2.793537 4.196355 4.686051 3.383443 22 C 4.358917 2.609267 3.559970 3.813243 2.268262 23 O 4.464565 2.758399 3.874962 3.804810 2.929712 16 17 18 19 20 16 C 0.000000 17 C 1.349212 0.000000 18 H 2.216230 1.090372 0.000000 19 C 2.303864 1.496678 2.268262 0.000000 20 O 3.505618 2.508547 2.929709 1.217137 0.000000 21 O 2.356288 2.356287 3.383442 1.410065 2.240291 22 C 1.496678 2.303864 3.379159 2.273730 3.403964 23 O 2.508548 3.505618 4.565792 3.403962 4.444479 21 22 23 21 O 0.000000 22 C 1.410067 0.000000 23 O 2.240291 1.217136 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): 1.1131230 0.7056158 0.5878234 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 452.3226303934 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000097 0.000000 -0.000015 Rot= 1.000000 0.000000 0.000022 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) = -0.912208310845E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9981 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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=6.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.87D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.76D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.55D-08 Max=7.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.53D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-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 1 -0.000092237 -0.000000514 0.000051673 2 6 -0.000950515 -0.000000729 0.000515224 3 6 -0.000950217 0.000000707 0.000515109 4 1 -0.000092187 0.000000505 0.000051647 5 6 -0.000800427 0.000001716 0.000429989 6 1 -0.000071257 0.000000400 0.000038460 7 6 -0.000518387 -0.000001569 0.000260311 8 1 -0.000045717 0.000001717 -0.000002697 9 1 -0.000020695 0.000000147 0.000030402 10 6 -0.000518440 0.000001668 0.000260249 11 1 -0.000020674 -0.000000161 0.000030398 12 1 -0.000045734 -0.000001683 -0.000002734 13 6 -0.000800848 -0.000001685 0.000430134 14 1 -0.000071325 -0.000000399 0.000038486 15 1 0.000206301 -0.000012736 -0.000108926 16 6 0.001633664 0.000012249 -0.001014122 17 6 0.001633552 -0.000012194 -0.001014064 18 1 0.000206275 0.000012740 -0.000108919 19 6 0.000533658 0.000008023 -0.000280744 20 8 0.000207275 0.000022417 -0.000024301 21 8 -0.000163624 -0.000000054 0.000209736 22 6 0.000533833 -0.000008069 -0.000280820 23 8 0.000207725 -0.000022495 -0.000024491 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633664 RMS 0.000435636 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.006421684 at pt 72 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 9.55062 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.983537 1.232501 -1.413418 2 6 0 -2.485623 0.724767 -0.574130 3 6 0 -2.486035 -0.723452 -0.574772 4 1 0 -2.984203 -1.230158 -1.414530 5 6 0 -1.912389 -1.408914 0.426988 6 1 0 -1.917022 -2.510418 0.445346 7 6 0 -1.237962 -0.761555 1.577103 8 1 0 -0.171380 -1.127497 1.606034 9 1 0 -1.725298 -1.130647 2.521523 10 6 0 -1.237412 0.760254 1.577709 11 1 0 -1.724316 1.128942 2.522507 12 1 0 -0.170561 1.125409 1.606745 13 6 0 -1.911552 1.409016 0.428216 14 1 0 -1.915555 2.510505 0.447549 15 1 0 0.269866 1.379743 -2.196550 16 6 0 0.754643 0.674623 -1.520746 17 6 0 0.754641 -0.674548 -1.520790 18 1 0 0.269866 -1.379622 -2.196642 19 6 0 1.566970 -1.136852 -0.351789 20 8 0 1.873765 -2.222229 0.105617 21 8 0 2.047237 -0.000026 0.330270 22 6 0 1.566978 1.136848 -0.351718 23 8 0 1.873789 2.222192 0.105753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100053 0.000000 3 C 2.185540 1.448219 0.000000 4 H 2.462659 2.185540 1.100053 0.000000 5 C 3.392864 2.425579 1.342554 2.138207 0.000000 6 H 4.312992 3.439340 2.134868 2.497414 1.101666 7 C 3.995811 2.897173 2.487911 3.495542 1.482123 8 H 4.753410 3.679636 3.205744 4.128719 2.121428 9 H 4.759348 3.688323 3.214276 4.133674 2.121205 10 C 3.495541 2.487911 2.897173 3.995811 2.546574 11 H 4.133748 3.214360 3.688457 4.759510 3.296557 12 H 4.128643 3.205658 3.679500 4.753249 3.293719 13 C 2.138206 1.342555 2.425579 3.392865 2.817931 14 H 2.497415 2.134870 3.439341 4.312993 3.919475 15 H 3.349569 3.264041 3.827346 4.244067 4.407017 16 C 3.781103 3.376081 3.653967 4.197433 3.904851 17 C 4.197897 3.654252 3.376288 3.781395 3.383221 18 H 4.245145 3.828017 3.264354 3.350074 3.412701 19 C 5.239084 4.465263 4.080131 4.674537 3.575814 20 O 6.151098 5.305761 4.660162 5.186029 3.885836 21 O 5.465186 4.678684 4.678995 5.465614 4.203921 22 C 4.673708 4.079566 4.465130 5.238849 4.381015 23 O 5.184687 4.659292 5.305468 6.150615 5.255784 6 7 8 9 10 6 H 0.000000 7 C 2.191008 0.000000 8 H 2.511361 1.127984 0.000000 9 H 2.500207 1.125013 1.803550 0.000000 10 C 3.527237 1.521809 2.168140 2.168945 0.000000 11 H 4.194839 2.168942 2.888434 2.259589 1.125012 12 H 4.197405 2.168146 2.252906 2.888566 1.127987 13 C 3.919475 2.546574 3.293835 3.296439 1.482123 14 H 5.020924 3.527237 4.197534 4.194706 2.191009 15 H 5.186081 4.593382 4.576089 5.704643 4.111044 16 C 4.598673 3.953448 3.725843 5.074352 3.684568 17 C 3.791291 3.684424 3.292371 4.764285 3.953179 18 H 3.611271 4.110560 3.836484 5.128718 4.593112 19 C 3.828878 3.424780 2.618209 4.369781 3.896990 20 O 3.816875 3.739209 2.762663 4.470057 4.554303 21 O 4.693682 3.595421 2.796609 4.506874 3.594864 22 C 5.106478 3.897689 3.461494 4.923021 3.424780 23 O 6.073151 4.555284 4.201663 5.480046 3.739450 11 12 13 14 15 11 H 0.000000 12 H 1.803549 0.000000 13 C 2.121215 2.121418 0.000000 14 H 2.500149 2.511420 1.101666 0.000000 15 H 5.129246 3.837149 3.413040 3.611917 0.000000 16 C 4.764404 3.292478 3.383251 3.791386 1.090373 17 C 5.074057 3.725227 3.904926 4.598789 2.216251 18 H 5.704387 4.575468 4.407376 5.186607 2.759365 19 C 4.922191 3.460157 4.380635 5.105892 3.379182 20 O 5.478859 4.199920 5.255343 6.072448 4.565814 21 O 4.506116 2.795463 4.203213 4.692572 3.383434 22 C 4.369652 2.618158 3.575269 3.828028 2.268238 23 O 4.470152 2.763200 3.885105 3.815635 2.929656 16 17 18 19 20 16 C 0.000000 17 C 1.349171 0.000000 18 H 2.216251 1.090373 0.000000 19 C 2.303861 1.496719 2.268237 0.000000 20 O 3.505601 2.508576 2.929654 1.217122 0.000000 21 O 2.356313 2.356312 3.383433 1.410047 2.240256 22 C 1.496719 2.303861 3.379182 2.273700 3.403920 23 O 2.508577 3.505601 4.565814 3.403918 4.444421 21 22 23 21 O 0.000000 22 C 1.410049 0.000000 23 O 2.240256 1.217121 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): 1.1114958 0.7008555 0.5849756 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 451.8418503509 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000080 0.000000 -0.000022 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) = -0.915073234517E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.17D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.86D-06 Max=2.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.74D-07 Max=4.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.48D-08 Max=7.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.52D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.33D-09 Max=1.88D-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 1 -0.000090981 -0.000000578 0.000051384 2 6 -0.000924730 -0.000000150 0.000500616 3 6 -0.000924425 0.000000125 0.000500496 4 1 -0.000090931 0.000000567 0.000051357 5 6 -0.000748575 0.000002311 0.000399338 6 1 -0.000065695 0.000000347 0.000035266 7 6 -0.000464345 -0.000001703 0.000227956 8 1 -0.000041402 0.000001579 -0.000005044 9 1 -0.000016340 0.000000291 0.000027364 10 6 -0.000464379 0.000001806 0.000227879 11 1 -0.000016313 -0.000000303 0.000027359 12 1 -0.000041418 -0.000001547 -0.000005085 13 6 -0.000749002 -0.000002281 0.000399488 14 1 -0.000065766 -0.000000346 0.000035294 15 1 0.000198772 -0.000012991 -0.000101382 16 6 0.001570046 0.000012358 -0.000957153 17 6 0.001569923 -0.000012305 -0.000957088 18 1 0.000198745 0.000012993 -0.000101376 19 6 0.000500385 0.000008040 -0.000263116 20 8 0.000177098 0.000022741 -0.000017130 21 8 -0.000188803 -0.000000052 0.000204098 22 6 0.000500571 -0.000008087 -0.000263198 23 8 0.000177563 -0.000022812 -0.000017321 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570046 RMS 0.000414735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.006877190 at pt 72 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 9.81594 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.995871 1.232473 -1.406642 2 6 0 -2.495988 0.724757 -0.568521 3 6 0 -2.496395 -0.723442 -0.569164 4 1 0 -2.996529 -1.230131 -1.407757 5 6 0 -1.920643 -1.408901 0.431355 6 1 0 -1.925590 -2.510388 0.449918 7 6 0 -1.242965 -0.761552 1.579532 8 1 0 -0.176247 -1.127382 1.605155 9 1 0 -1.727438 -1.130681 2.525400 10 6 0 -1.242416 0.760252 1.580137 11 1 0 -1.726453 1.128975 2.526385 12 1 0 -0.175429 1.125298 1.605859 13 6 0 -1.919811 1.409003 0.432585 14 1 0 -1.924133 2.510476 0.452124 15 1 0 0.294511 1.379813 -2.212532 16 6 0 0.771947 0.674604 -1.531612 17 6 0 0.771943 -0.674529 -1.531654 18 1 0 0.294507 -1.379691 -2.212623 19 6 0 1.572571 -1.136839 -0.354563 20 8 0 1.875220 -2.222202 0.105592 21 8 0 2.045810 -0.000026 0.332380 22 6 0 1.572581 1.136835 -0.354493 23 8 0 1.875248 2.222165 0.105727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100048 0.000000 3 C 2.185508 1.448199 0.000000 4 H 2.462604 2.185508 1.100048 0.000000 5 C 3.392817 2.425546 1.342529 2.138183 0.000000 6 H 4.312925 3.439293 2.134836 2.497384 1.101654 7 C 3.995754 2.897121 2.487858 3.495490 1.482099 8 H 4.752906 3.679196 3.205296 4.128219 2.121315 9 H 4.759661 3.688586 3.214571 4.134031 2.121263 10 C 3.495489 2.487857 2.897120 3.995754 2.546550 11 H 4.134106 3.214657 3.688724 4.759826 3.296616 12 H 4.128141 3.205208 3.679056 4.752740 3.293539 13 C 2.138182 1.342530 2.425546 3.392817 2.817905 14 H 2.497384 2.134837 3.439294 4.312927 3.919435 15 H 3.390838 3.304354 3.861800 4.276729 4.435535 16 C 3.810943 3.407265 3.682784 4.224307 3.929921 17 C 4.224773 3.683069 3.407465 3.811224 3.412144 18 H 4.277802 3.862464 3.304656 3.391327 3.449400 19 C 5.252730 4.479340 4.095539 4.689840 3.590853 20 O 6.160288 5.314739 4.670396 5.196958 3.895658 21 O 5.473737 4.686668 4.686976 5.474159 4.210401 22 C 4.689021 4.094981 4.479206 5.252491 4.393284 23 O 5.195628 4.669533 5.314446 6.159804 5.263028 6 7 8 9 10 6 H 0.000000 7 C 2.190990 0.000000 8 H 2.511470 1.127997 0.000000 9 H 2.500097 1.125005 1.803623 0.000000 10 C 3.527210 1.521804 2.168064 2.168962 0.000000 11 H 4.194799 2.168958 2.888416 2.259656 1.125004 12 H 4.197319 2.168071 2.252680 2.888552 1.127999 13 C 3.919434 2.546550 3.293659 3.296495 1.482099 14 H 5.020866 3.527209 4.197452 4.194662 2.190990 15 H 5.210677 4.618336 4.591554 5.730520 4.138881 16 C 4.620319 3.975127 3.739723 5.095618 3.707826 17 C 3.817551 3.707683 3.308128 4.786927 3.974856 18 H 3.646427 4.138400 3.854957 5.157434 4.618063 19 C 3.843300 3.436394 2.626584 4.379986 3.907194 20 O 3.827241 3.745541 2.766918 4.475045 4.559491 21 O 4.699761 3.598799 2.797932 4.508339 3.598243 22 C 5.117277 3.907893 3.467751 4.932093 3.436396 23 O 6.079630 4.560473 4.204328 5.484135 3.745784 11 12 13 14 15 11 H 0.000000 12 H 1.803623 0.000000 13 C 2.121273 2.121304 0.000000 14 H 2.500037 2.511532 1.101655 0.000000 15 H 5.157960 3.855611 3.449742 3.647077 0.000000 16 C 4.787044 3.308228 3.412180 3.817653 1.090375 17 C 5.095320 3.739102 3.929998 4.620439 2.216271 18 H 5.730259 4.590927 4.435893 5.211203 2.759503 19 C 4.931260 3.466413 4.392909 5.116697 3.379205 20 O 5.482943 4.202584 5.262588 6.078931 4.565835 21 O 4.507579 2.796785 4.209698 4.698660 3.383428 22 C 4.379857 2.626529 3.590317 3.842464 2.268218 23 O 4.475142 2.767451 3.894938 3.826017 2.929609 16 17 18 19 20 16 C 0.000000 17 C 1.349133 0.000000 18 H 2.216270 1.090374 0.000000 19 C 2.303860 1.496757 2.268218 0.000000 20 O 3.505586 2.508603 2.929607 1.217108 0.000000 21 O 2.356336 2.356335 3.383427 1.410031 2.240223 22 C 1.496757 2.303860 3.379204 2.273674 3.403880 23 O 2.508604 3.505586 4.565835 3.403878 4.444367 21 22 23 21 O 0.000000 22 C 1.410033 0.000000 23 O 2.240222 1.217107 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): 1.1099429 0.6961962 0.5821617 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 451.3721290210 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000064 0.000000 -0.000028 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) = -0.917799456400E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.15D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.86D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.73D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.42D-08 Max=7.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.51D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=1.87D-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 1 -0.000089131 -0.000000651 0.000050834 2 6 -0.000895337 0.000000450 0.000484677 3 6 -0.000895028 -0.000000479 0.000484556 4 1 -0.000089082 0.000000639 0.000050807 5 6 -0.000699912 0.000002902 0.000370902 6 1 -0.000060693 0.000000323 0.000032417 7 6 -0.000414613 -0.000001869 0.000198360 8 1 -0.000037480 0.000001484 -0.000007204 9 1 -0.000012298 0.000000418 0.000024524 10 6 -0.000414633 0.000001975 0.000198275 11 1 -0.000012263 -0.000000429 0.000024519 12 1 -0.000037496 -0.000001454 -0.000007253 13 6 -0.000700348 -0.000002874 0.000371059 14 1 -0.000060761 -0.000000323 0.000032443 15 1 0.000191102 -0.000013186 -0.000093976 16 6 0.001505690 0.000012414 -0.000900790 17 6 0.001505573 -0.000012364 -0.000900733 18 1 0.000191073 0.000013186 -0.000093971 19 6 0.000468387 0.000008011 -0.000246449 20 8 0.000148893 0.000023124 -0.000011141 21 8 -0.000209598 -0.000000049 0.000196010 22 6 0.000468579 -0.000008055 -0.000246533 23 8 0.000149376 -0.000023197 -0.000011334 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505690 RMS 0.000394200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 11 Maximum DWI gradient std dev = 0.007363829 at pt 95 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 10.08126 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.008580 1.232448 -1.399650 2 6 0 -2.506532 0.724747 -0.562821 3 6 0 -2.506936 -0.723432 -0.563466 4 1 0 -3.009231 -1.230107 -1.400769 5 6 0 -1.928763 -1.408889 0.435628 6 1 0 -1.933929 -2.510361 0.454345 7 6 0 -1.247658 -0.761549 1.581752 8 1 0 -0.180817 -1.127277 1.603950 9 1 0 -1.729146 -1.130707 2.529124 10 6 0 -1.247108 0.760250 1.582355 11 1 0 -1.728156 1.129000 2.530109 12 1 0 -0.179999 1.125197 1.604648 13 6 0 -1.927937 1.408991 0.436860 14 1 0 -1.932482 2.510449 0.456555 15 1 0 0.319357 1.379875 -2.228374 16 6 0 0.789381 0.674588 -1.542394 17 6 0 0.789375 -0.674512 -1.542436 18 1 0 0.319349 -1.379753 -2.228463 19 6 0 1.578090 -1.136827 -0.357287 20 8 0 1.876509 -2.222177 0.105621 21 8 0 2.044147 -0.000027 0.334538 22 6 0 1.578103 1.136823 -0.357218 23 8 0 1.876541 2.222139 0.105753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100043 0.000000 3 C 2.185479 1.448179 0.000000 4 H 2.462555 2.185478 1.100043 0.000000 5 C 3.392773 2.425514 1.342506 2.138160 0.000000 6 H 4.312863 3.439247 2.134804 2.497353 1.101643 7 C 3.995701 2.897073 2.487809 3.495442 1.482077 8 H 4.752490 3.678837 3.204936 4.127813 2.121226 9 H 4.759907 3.688789 3.214800 4.134314 2.121310 10 C 3.495442 2.487809 2.897072 3.995701 2.546526 11 H 4.134392 3.214888 3.688930 4.760077 3.296660 12 H 4.127733 3.204846 3.678693 4.752319 3.293383 13 C 2.138160 1.342507 2.425514 3.392773 2.817879 14 H 2.497353 2.134805 3.439248 4.312864 3.919395 15 H 3.432736 3.344982 3.896633 4.310038 4.464096 16 C 3.841365 3.438767 3.711935 4.251749 3.954965 17 C 4.252217 3.712220 3.438960 3.841635 3.440977 18 H 4.311106 3.897292 3.345274 3.433208 3.486006 19 C 5.266643 4.493533 4.111064 4.705430 3.605655 20 O 6.169632 5.323741 4.680651 5.208057 3.905180 21 O 5.482376 4.694596 4.694900 5.482792 4.216530 22 C 4.704622 4.110514 4.493399 5.266402 4.405379 23 O 5.206739 4.679797 5.323449 6.169147 5.270058 6 7 8 9 10 6 H 0.000000 7 C 2.190972 0.000000 8 H 2.511557 1.128007 0.000000 9 H 2.500018 1.124999 1.803686 0.000000 10 C 3.527184 1.521798 2.167994 2.168974 0.000000 11 H 4.194769 2.168970 2.888393 2.259707 1.124998 12 H 4.197231 2.168001 2.252474 2.888532 1.128009 13 C 3.919395 2.546527 3.293506 3.296536 1.482077 14 H 5.020811 3.527183 4.197368 4.194628 2.190973 15 H 5.235286 4.643091 4.606810 5.756142 4.166462 16 C 4.641905 3.996536 3.753330 5.116574 3.730775 17 C 3.843678 3.730634 3.323555 4.809227 3.996264 18 H 3.681440 4.165984 3.873151 5.185845 4.642815 19 C 3.857411 3.447544 2.634444 4.389672 3.916996 20 O 3.837199 3.751375 2.770629 4.479444 4.564274 21 O 4.705446 3.601588 2.798671 4.509144 3.601031 22 C 5.127861 3.917696 3.473633 4.940705 3.447546 23 O 6.085865 4.565258 4.206649 5.487739 3.751620 11 12 13 14 15 11 H 0.000000 12 H 1.803686 0.000000 13 C 2.121320 2.121215 0.000000 14 H 2.499956 2.511620 1.101644 0.000000 15 H 5.186367 3.873793 3.486351 3.682094 0.000000 16 C 4.809341 3.323645 3.441018 3.843789 1.090377 17 C 5.116272 3.752703 3.955045 4.642031 2.216289 18 H 5.755877 4.606176 4.464451 5.235812 2.759628 19 C 4.939868 3.472294 4.405007 5.127288 3.379227 20 O 5.486541 4.204904 5.269620 6.085171 4.565855 21 O 4.508381 2.797523 4.215833 4.704355 3.383423 22 C 4.389541 2.634384 3.605128 3.856590 2.268203 23 O 4.479541 2.771159 3.904470 3.835992 2.929570 16 17 18 19 20 16 C 0.000000 17 C 1.349101 0.000000 18 H 2.216289 1.090376 0.000000 19 C 2.303860 1.496792 2.268202 0.000000 20 O 3.505574 2.508628 2.929568 1.217095 0.000000 21 O 2.356357 2.356357 3.383422 1.410017 2.240191 22 C 1.496792 2.303860 3.379227 2.273651 3.403843 23 O 2.508629 3.505574 4.565855 3.403841 4.444316 21 22 23 21 O 0.000000 22 C 1.410018 0.000000 23 O 2.240191 1.217094 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): 1.1084635 0.6916360 0.5793815 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 450.9133661869 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000049 0.000000 -0.000034 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) = -0.920389084272E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.32D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.85D-06 Max=2.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.72D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.36D-08 Max=7.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.50D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000086784 -0.000000735 0.000050058 2 6 -0.000862961 0.000001037 0.000467626 3 6 -0.000862651 -0.000001070 0.000467503 4 1 -0.000086734 0.000000722 0.000050029 5 6 -0.000653927 0.000003484 0.000344355 6 1 -0.000056129 0.000000320 0.000029839 7 6 -0.000368847 -0.000002053 0.000171283 8 1 -0.000033925 0.000001419 -0.000009154 9 1 -0.000008580 0.000000534 0.000021852 10 6 -0.000368848 0.000002162 0.000171186 11 1 -0.000008541 -0.000000542 0.000021844 12 1 -0.000033941 -0.000001391 -0.000009206 13 6 -0.000654364 -0.000003458 0.000344515 14 1 -0.000056201 -0.000000320 0.000029867 15 1 0.000183326 -0.000013334 -0.000086715 16 6 0.001440614 0.000012434 -0.000845097 17 6 0.001440490 -0.000012387 -0.000845036 18 1 0.000183297 0.000013333 -0.000086710 19 6 0.000437533 0.000007938 -0.000230615 20 8 0.000122655 0.000023561 -0.000006232 21 8 -0.000226360 -0.000000047 0.000185935 22 6 0.000437730 -0.000007985 -0.000230697 23 8 0.000123148 -0.000023625 -0.000006428 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440614 RMS 0.000373973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 15 Maximum DWI gradient std dev = 0.007885811 at pt 95 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 10.34658 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.021628 1.232425 -1.392457 2 6 0 -2.517235 0.724737 -0.557037 3 6 0 -2.517635 -0.723423 -0.557684 4 1 0 -3.022271 -1.230086 -1.393579 5 6 0 -1.936759 -1.408876 0.439815 6 1 0 -1.942067 -2.510335 0.458646 7 6 0 -1.252050 -0.761545 1.583768 8 1 0 -0.185099 -1.127180 1.602416 9 1 0 -1.730425 -1.130727 2.532702 10 6 0 -1.251500 0.760248 1.584370 11 1 0 -1.729429 1.129019 2.533687 12 1 0 -0.184282 1.125104 1.603106 13 6 0 -1.935938 1.408978 0.441049 14 1 0 -1.940631 2.510423 0.460860 15 1 0 0.344393 1.379932 -2.244063 16 6 0 0.806938 0.674574 -1.553086 17 6 0 0.806931 -0.674497 -1.553127 18 1 0 0.344382 -1.379808 -2.244150 19 6 0 1.583529 -1.136817 -0.359964 20 8 0 1.877630 -2.222153 0.105697 21 8 0 2.042257 -0.000027 0.336732 22 6 0 1.583545 1.136813 -0.359896 23 8 0 1.877667 2.222115 0.105828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100039 0.000000 3 C 2.185452 1.448161 0.000000 4 H 2.462511 2.185451 1.100039 0.000000 5 C 3.392732 2.425484 1.342485 2.138139 0.000000 6 H 4.312805 3.439204 2.134774 2.497322 1.101633 7 C 3.995653 2.897029 2.487765 3.495398 1.482056 8 H 4.752147 3.678545 3.204649 4.127484 2.121156 9 H 4.760101 3.688944 3.214977 4.134540 2.121347 10 C 3.495398 2.487765 2.897028 3.995653 2.546504 11 H 4.134619 3.215068 3.689090 4.760277 3.296694 12 H 4.127402 3.204556 3.678396 4.751970 3.293246 13 C 2.138139 1.342485 2.425484 3.392733 2.817854 14 H 2.497323 2.134774 3.439205 4.312806 3.919357 15 H 3.475211 3.385889 3.931816 4.343954 4.492694 16 C 3.872327 3.470555 3.741391 4.279721 3.979986 17 C 4.280191 3.741675 3.470740 3.872586 3.469721 18 H 4.345016 3.932468 3.386170 3.475664 3.522516 19 C 5.280798 4.507825 4.126686 4.721277 3.620233 20 O 6.179103 5.332750 4.690908 5.219297 3.914411 21 O 5.491081 4.702454 4.702754 5.491490 4.222327 22 C 4.720481 4.126144 4.507690 5.280554 4.417307 23 O 5.217992 4.690063 5.332459 6.178617 5.276882 6 7 8 9 10 6 H 0.000000 7 C 2.190956 0.000000 8 H 2.511626 1.128016 0.000000 9 H 2.499963 1.124995 1.803739 0.000000 10 C 3.527159 1.521794 2.167930 2.168983 0.000000 11 H 4.194747 2.168979 2.888365 2.259746 1.124993 12 H 4.197143 2.167937 2.252284 2.888508 1.128018 13 C 3.919357 2.546504 3.293373 3.296566 1.482056 14 H 5.020759 3.527158 4.197284 4.194602 2.190956 15 H 5.259916 4.667638 4.621836 5.781501 4.193779 16 C 4.663447 4.017676 3.766649 5.137215 3.753417 17 C 3.869693 3.753277 3.338637 4.831182 4.017402 18 H 3.716322 4.193304 3.891046 5.213941 4.667359 19 C 3.871241 3.458241 2.641794 4.398846 3.926408 20 O 3.846779 3.756722 2.773803 4.483260 4.568659 21 O 4.710769 3.603812 2.798847 4.509312 3.603256 22 C 5.138252 3.927110 3.479142 4.948864 3.458244 23 O 6.091874 4.569645 4.208628 5.490864 3.756970 11 12 13 14 15 11 H 0.000000 12 H 1.803739 0.000000 13 C 2.121358 2.121145 0.000000 14 H 2.499899 2.511691 1.101633 0.000000 15 H 5.214460 3.891676 3.522865 3.716982 0.000000 16 C 4.831292 3.338718 3.469768 3.869813 1.090379 17 C 5.136910 3.766016 3.980067 4.663578 2.216306 18 H 5.781231 4.621195 4.493047 5.260443 2.759739 19 C 4.948022 3.477800 4.416938 5.137686 3.379248 20 O 5.489659 4.206881 5.276445 6.091185 4.565874 21 O 4.508544 2.797695 4.221636 4.709688 3.383420 22 C 4.398713 2.641728 3.619716 3.870434 2.268191 23 O 4.483358 2.774330 3.913712 3.845590 2.929538 16 17 18 19 20 16 C 0.000000 17 C 1.349072 0.000000 18 H 2.216306 1.090379 0.000000 19 C 2.303861 1.496825 2.268191 0.000000 20 O 3.505563 2.508652 2.929536 1.217082 0.000000 21 O 2.356377 2.356376 3.383419 1.410003 2.240161 22 C 1.496825 2.303861 3.379248 2.273630 3.403809 23 O 2.508653 3.505563 4.565874 3.403808 4.444268 21 22 23 21 O 0.000000 22 C 1.410005 0.000000 23 O 2.240161 1.217082 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): 1.1070572 0.6871729 0.5766351 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 450.4654587543 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000034 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.922844038448E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.48D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.84D-06 Max=2.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.70D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.31D-08 Max=7.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.49D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=1.97D-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 1 -0.000084030 -0.000000825 0.000049096 2 6 -0.000828240 0.000001613 0.000449708 3 6 -0.000827927 -0.000001650 0.000449581 4 1 -0.000083979 0.000000810 0.000049066 5 6 -0.000610224 0.000004065 0.000319413 6 1 -0.000051934 0.000000330 0.000027490 7 6 -0.000326738 -0.000002255 0.000146512 8 1 -0.000030707 0.000001380 -0.000010883 9 1 -0.000005187 0.000000639 0.000019321 10 6 -0.000326724 0.000002368 0.000146404 11 1 -0.000005141 -0.000000644 0.000019310 12 1 -0.000030723 -0.000001354 -0.000010940 13 6 -0.000610663 -0.000004040 0.000319575 14 1 -0.000052006 -0.000000330 0.000027520 15 1 0.000175489 -0.000013449 -0.000079612 16 6 0.001374983 0.000012431 -0.000790219 17 6 0.001374853 -0.000012388 -0.000790157 18 1 0.000175461 0.000013448 -0.000079607 19 6 0.000407764 0.000007840 -0.000215505 20 8 0.000098334 0.000024026 -0.000002300 21 8 -0.000239464 -0.000000042 0.000174308 22 6 0.000407964 -0.000007885 -0.000215591 23 8 0.000098840 -0.000024087 -0.000002489 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374983 RMS 0.000354047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 39 Maximum DWI gradient std dev = 0.008452252 at pt 72 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 10.61191 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.034987 1.232405 -1.385072 2 6 0 -2.528077 0.724728 -0.551175 3 6 0 -2.528473 -0.723415 -0.551824 4 1 0 -3.035621 -1.230067 -1.386198 5 6 0 -1.944638 -1.408863 0.443923 6 1 0 -1.950027 -2.510310 0.462836 7 6 0 -1.256150 -0.761542 1.585585 8 1 0 -0.189103 -1.127089 1.600549 9 1 0 -1.731276 -1.130742 2.536139 10 6 0 -1.255600 0.760246 1.586186 11 1 0 -1.730273 1.129033 2.537124 12 1 0 -0.188286 1.125018 1.601229 13 6 0 -1.943823 1.408966 0.445158 14 1 0 -1.948602 2.510399 0.465055 15 1 0 0.369613 1.379982 -2.259589 16 6 0 0.824613 0.674562 -1.563679 17 6 0 0.824604 -0.674484 -1.563720 18 1 0 0.369598 -1.379856 -2.259675 19 6 0 1.588887 -1.136809 -0.362595 20 8 0 1.878583 -2.222132 0.105819 21 8 0 2.040150 -0.000028 0.338949 22 6 0 1.588906 1.136804 -0.362528 23 8 0 1.878625 2.222092 0.105948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100034 0.000000 3 C 2.185427 1.448143 0.000000 4 H 2.462472 2.185426 1.100034 0.000000 5 C 3.392695 2.425456 1.342466 2.138119 0.000000 6 H 4.312751 3.439162 2.134744 2.497292 1.101623 7 C 3.995609 2.896989 2.487725 3.495358 1.482037 8 H 4.751862 3.678308 3.204421 4.127217 2.121104 9 H 4.760254 3.689061 3.215113 4.134720 2.121377 10 C 3.495357 2.487725 2.896988 3.995608 2.546482 11 H 4.134802 3.215206 3.689212 4.760435 3.296720 12 H 4.127133 3.204325 3.678154 4.751679 3.293126 13 C 2.138119 1.342466 2.425456 3.392695 2.817829 14 H 2.497292 2.134745 3.439163 4.312752 3.919321 15 H 3.518218 3.427046 3.967322 4.378445 4.521326 16 C 3.903793 3.502601 3.771124 4.308191 4.004981 17 C 4.308664 3.771408 3.502778 3.904039 3.498377 18 H 4.379502 3.967968 3.427315 3.518652 3.558928 19 C 5.295172 4.522199 4.142386 4.737355 3.634596 20 O 6.188679 5.341749 4.701148 5.230650 3.923358 21 O 5.499832 4.710233 4.710529 5.500234 4.227809 22 C 4.736572 4.141852 4.522063 5.294924 4.429076 23 O 5.229359 4.700312 5.341460 6.188191 5.283503 6 7 8 9 10 6 H 0.000000 7 C 2.190940 0.000000 8 H 2.511681 1.128023 0.000000 9 H 2.499929 1.124991 1.803785 0.000000 10 C 3.527135 1.521789 2.167869 2.168989 0.000000 11 H 4.194732 2.168985 2.888333 2.259775 1.124990 12 H 4.197056 2.167876 2.252107 2.888481 1.128026 13 C 3.919321 2.546483 3.293257 3.296587 1.482036 14 H 5.020710 3.527134 4.197202 4.194583 2.190941 15 H 5.284572 4.691971 4.636619 5.806589 4.220826 16 C 4.684954 4.038543 3.779670 5.157538 3.775748 17 C 3.895608 3.775611 3.353364 4.852786 4.038268 18 H 3.751087 4.220354 3.908627 5.241713 4.691689 19 C 3.884811 3.468496 2.648637 4.407514 3.935438 20 O 3.856003 3.761592 2.776447 4.486498 4.572654 21 O 4.715758 3.605495 2.798476 4.508859 3.604938 22 C 5.148467 3.936141 3.484278 4.956575 3.468500 23 O 6.097670 4.573643 4.210267 5.493515 3.761843 11 12 13 14 15 11 H 0.000000 12 H 1.803785 0.000000 13 C 2.121388 2.121093 0.000000 14 H 2.499862 2.511749 1.101623 0.000000 15 H 5.242228 3.909242 3.559282 3.751753 0.000000 16 C 4.852894 3.353434 3.498431 3.895739 1.090382 17 C 5.157228 3.779029 4.005065 4.685091 2.216322 18 H 5.806313 4.635969 4.521678 5.285101 2.759838 19 C 4.955728 3.482931 4.428711 5.147908 3.379268 20 O 5.492303 4.208516 5.283068 6.096986 4.565892 21 O 4.508086 2.797321 4.227125 4.714688 3.383419 22 C 4.407379 2.648564 3.634089 3.884021 2.268182 23 O 4.486596 2.776969 3.922671 3.854833 2.929511 16 17 18 19 20 16 C 0.000000 17 C 1.349046 0.000000 18 H 2.216322 1.090382 0.000000 19 C 2.303862 1.496855 2.268182 0.000000 20 O 3.505554 2.508674 2.929509 1.217071 0.000000 21 O 2.356394 2.356394 3.383418 1.409990 2.240134 22 C 1.496855 2.303862 3.379268 2.273612 3.403779 23 O 2.508675 3.505554 4.565892 3.403777 4.444224 21 22 23 21 O 0.000000 22 C 1.409992 0.000000 23 O 2.240133 1.217070 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): 1.1057241 0.6828053 0.5739223 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 450.0283209680 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000019 0.000000 -0.000045 Rot= 1.000000 0.000000 0.000011 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) = -0.925166367333E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.56D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.84D-06 Max=2.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.68D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.25D-08 Max=7.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.48D-08 Max=1.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.28D-09 Max=1.99D-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 1 -0.000080949 -0.000000921 0.000047985 2 6 -0.000791797 0.000002172 0.000431174 3 6 -0.000791485 -0.000002214 0.000431046 4 1 -0.000080899 0.000000905 0.000047953 5 6 -0.000568565 0.000004645 0.000295892 6 1 -0.000048036 0.000000350 0.000025327 7 6 -0.000288003 -0.000002476 0.000123848 8 1 -0.000027803 0.000001360 -0.000012391 9 1 -0.000002107 0.000000739 0.000016915 10 6 -0.000287973 0.000002593 0.000123731 11 1 -0.000002058 -0.000000743 0.000016902 12 1 -0.000027821 -0.000001337 -0.000012450 13 6 -0.000569007 -0.000004622 0.000296062 14 1 -0.000048109 -0.000000350 0.000025357 15 1 0.000167642 -0.000013546 -0.000072682 16 6 0.001309095 0.000012416 -0.000736377 17 6 0.001308972 -0.000012375 -0.000736318 18 1 0.000167615 0.000013543 -0.000072679 19 6 0.000379047 0.000007698 -0.000201083 20 8 0.000075884 0.000024529 0.000000788 21 8 -0.000249300 -0.000000035 0.000161561 22 6 0.000379246 -0.000007745 -0.000201164 23 8 0.000076407 -0.000024585 0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309095 RMS 0.000334459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.009078191 at pt 72 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 10.87724 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.048630 1.232387 -1.377503 2 6 0 -2.539045 0.724720 -0.545239 3 6 0 -2.539436 -0.723407 -0.545889 4 1 0 -3.049255 -1.230050 -1.378633 5 6 0 -1.952406 -1.408851 0.447956 6 1 0 -1.957824 -2.510287 0.466926 7 6 0 -1.259964 -0.761539 1.587206 8 1 0 -0.192835 -1.127004 1.598345 9 1 0 -1.731702 -1.130752 2.539438 10 6 0 -1.259414 0.760245 1.587805 11 1 0 -1.730691 1.129043 2.540424 12 1 0 -0.192018 1.124937 1.599015 13 6 0 -1.951598 1.408954 0.449194 14 1 0 -1.956412 2.510376 0.469149 15 1 0 0.395013 1.380027 -2.274945 16 6 0 0.842401 0.674551 -1.574168 17 6 0 0.842390 -0.674473 -1.574208 18 1 0 0.394994 -1.379900 -2.275029 19 6 0 1.594164 -1.136801 -0.365181 20 8 0 1.879365 -2.222111 0.105983 21 8 0 2.037833 -0.000028 0.341180 22 6 0 1.594185 1.136796 -0.365116 23 8 0 1.879413 2.222072 0.106110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100030 0.000000 3 C 2.185404 1.448127 0.000000 4 H 2.462438 2.185403 1.100030 0.000000 5 C 3.392660 2.425429 1.342448 2.138101 0.000000 6 H 4.312700 3.439123 2.134715 2.497262 1.101613 7 C 3.995568 2.896953 2.487689 3.495321 1.482018 8 H 4.751627 3.678115 3.204242 4.127003 2.121066 9 H 4.760373 3.689148 3.215215 4.134863 2.121402 10 C 3.495320 2.487688 2.896952 3.995568 2.546462 11 H 4.134947 3.215311 3.689305 4.760561 3.296739 12 H 4.126916 3.204143 3.677956 4.751437 3.293020 13 C 2.138101 1.342448 2.425429 3.392661 2.817805 14 H 2.497262 2.134716 3.439124 4.312701 3.919286 15 H 3.561724 3.468430 4.003131 4.413486 4.549989 16 C 3.935731 3.534881 3.801114 4.337133 4.029949 17 C 4.337608 3.801397 3.535051 3.935965 3.526945 18 H 4.414538 4.003771 3.468687 3.562139 3.595243 19 C 5.309744 4.536639 4.158149 4.753643 3.648748 20 O 6.198341 5.350725 4.711354 5.242096 3.932023 21 O 5.508614 4.717924 4.718216 5.509009 4.232988 22 C 4.752873 4.157624 4.536503 5.309493 4.440688 23 O 5.240820 4.710529 5.350437 6.197852 5.289923 6 7 8 9 10 6 H 0.000000 7 C 2.190925 0.000000 8 H 2.511726 1.128031 0.000000 9 H 2.499910 1.124989 1.803824 0.000000 10 C 3.527112 1.521784 2.167812 2.168993 0.000000 11 H 4.194724 2.168989 2.888298 2.259796 1.124988 12 H 4.196969 2.167819 2.251941 2.888452 1.128033 13 C 3.919286 2.546462 3.293156 3.296602 1.482018 14 H 5.020663 3.527112 4.197120 4.194568 2.190926 15 H 5.309260 4.716086 4.651144 5.831399 4.247599 16 C 4.706433 4.059135 3.792380 5.177535 3.797767 17 C 3.921433 3.797632 3.367724 4.874035 4.058857 18 H 3.785742 4.247130 3.925878 5.269155 4.715800 19 C 3.898138 3.478316 2.654975 4.415680 3.944090 20 O 3.864886 3.765990 2.778564 4.489161 4.576262 21 O 4.720433 3.606653 2.797574 4.507801 3.606096 22 C 5.158515 3.944794 3.489041 4.963842 3.478321 23 O 6.103260 4.577255 4.211565 5.495695 3.766243 11 12 13 14 15 11 H 0.000000 12 H 1.803824 0.000000 13 C 2.121413 2.121055 0.000000 14 H 2.499841 2.511796 1.101613 0.000000 15 H 5.269666 3.926480 3.595601 3.786415 0.000000 16 C 4.874138 3.367782 3.527005 3.921575 1.090386 17 C 5.177220 3.791730 4.030035 4.706576 2.216337 18 H 5.831116 4.650484 4.550339 5.309790 2.759927 19 C 4.962988 3.487689 4.440326 5.157964 3.379288 20 O 5.494474 4.209811 5.289490 6.102582 4.565909 21 O 4.507022 2.796414 4.232311 4.719374 3.383418 22 C 4.415543 2.654896 3.648252 3.897365 2.268176 23 O 4.489258 2.779082 3.931349 3.863737 2.929489 16 17 18 19 20 16 C 0.000000 17 C 1.349023 0.000000 18 H 2.216336 1.090386 0.000000 19 C 2.303865 1.496882 2.268176 0.000000 20 O 3.505546 2.508694 2.929487 1.217060 0.000000 21 O 2.356410 2.356410 3.383417 1.409979 2.240108 22 C 1.496882 2.303865 3.379288 2.273597 3.403751 23 O 2.508694 3.505546 4.565909 3.403749 4.444183 21 22 23 21 O 0.000000 22 C 1.409981 0.000000 23 O 2.240108 1.217059 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): 1.1044643 0.6785316 0.5712433 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 449.6018998336 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000004 0.000000 -0.000050 Rot= 1.000000 0.000000 0.000009 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) = -0.927358477336E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.64D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.67D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.20D-08 Max=7.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.47D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.00D-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 1 -0.000077629 -0.000001022 0.000046769 2 6 -0.000754192 0.000002714 0.000412265 3 6 -0.000753880 -0.000002761 0.000412136 4 1 -0.000077580 0.000001005 0.000046737 5 6 -0.000528815 0.000005230 0.000273671 6 1 -0.000044405 0.000000377 0.000023327 7 6 -0.000252385 -0.000002714 0.000103116 8 1 -0.000025188 0.000001361 -0.000013681 9 1 0.000000669 0.000000834 0.000014618 10 6 -0.000252346 0.000002834 0.000102992 11 1 0.000000724 -0.000000836 0.000014603 12 1 -0.000025207 -0.000001340 -0.000013744 13 6 -0.000529255 -0.000005208 0.000273843 14 1 -0.000044477 -0.000000377 0.000023358 15 1 0.000159840 -0.000013634 -0.000065949 16 6 0.001243349 0.000012406 -0.000683829 17 6 0.001243226 -0.000012368 -0.000683775 18 1 0.000159814 0.000013631 -0.000065947 19 6 0.000351392 0.000007542 -0.000187313 20 8 0.000055245 0.000025052 0.000003149 21 8 -0.000256265 -0.000000035 0.000148078 22 6 0.000351598 -0.000007590 -0.000187387 23 8 0.000055768 -0.000025100 0.000002963 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243349 RMS 0.000315274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 41 Maximum DWI gradient std dev = 0.009771039 at pt 72 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 11.14256 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.062540 1.232371 -1.369754 2 6 0 -2.550124 0.724712 -0.539231 3 6 0 -2.550511 -0.723400 -0.539883 4 1 0 -3.063155 -1.230036 -1.370890 5 6 0 -1.960066 -1.408839 0.451918 6 1 0 -1.965472 -2.510265 0.470923 7 6 0 -1.263498 -0.761536 1.588632 8 1 0 -0.196300 -1.126923 1.595801 9 1 0 -1.731702 -1.130760 2.542600 10 6 0 -1.262947 0.760243 1.589229 11 1 0 -1.730682 1.129051 2.543586 12 1 0 -0.195484 1.124860 1.596460 13 6 0 -1.959264 1.408942 0.453158 14 1 0 -1.964073 2.510354 0.473152 15 1 0 0.420590 1.380067 -2.290123 16 6 0 0.860297 0.674541 -1.584544 17 6 0 0.860284 -0.674463 -1.584584 18 1 0 0.420568 -1.379939 -2.290205 19 6 0 1.599358 -1.136795 -0.367723 20 8 0 1.879975 -2.222093 0.106187 21 8 0 2.035313 -0.000029 0.343415 22 6 0 1.599382 1.136789 -0.367658 23 8 0 1.880028 2.222052 0.106312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100026 0.000000 3 C 2.185383 1.448112 0.000000 4 H 2.462407 2.185382 1.100026 0.000000 5 C 3.392628 2.425404 1.342431 2.138084 0.000000 6 H 4.312653 3.439085 2.134687 2.497233 1.101603 7 C 3.995531 2.896919 2.487656 3.495286 1.482001 8 H 4.751433 3.677961 3.204105 4.126832 2.121041 9 H 4.760466 3.689210 3.215290 4.134976 2.121421 10 C 3.495286 2.487656 2.896918 3.995530 2.546442 11 H 4.135064 3.215390 3.689373 4.760661 3.296753 12 H 4.126742 3.204001 3.677795 4.751235 3.292925 13 C 2.138084 1.342431 2.425404 3.392629 2.817781 14 H 2.497233 2.134688 3.439086 4.312654 3.919252 15 H 3.605702 3.510023 4.039227 4.449057 4.578680 16 C 3.968117 3.567375 3.831340 4.366524 4.054885 17 C 4.367003 3.831623 3.567537 3.968337 3.555422 18 H 4.450104 4.039861 3.510268 3.606097 3.631459 19 C 5.324500 4.551134 4.173960 4.770122 3.662692 20 O 6.208073 5.359664 4.721514 5.253614 3.940409 21 O 5.517414 4.725521 4.725808 5.517802 4.237874 22 C 4.769365 4.173445 4.550997 5.324245 4.452145 23 O 5.252353 4.720699 5.359378 6.207583 5.296143 6 7 8 9 10 6 H 0.000000 7 C 2.190911 0.000000 8 H 2.511763 1.128038 0.000000 9 H 2.499905 1.124987 1.803858 0.000000 10 C 3.527091 1.521780 2.167758 2.168995 0.000000 11 H 4.194720 2.168991 2.888260 2.259812 1.124986 12 H 4.196882 2.167765 2.251783 2.888420 1.128040 13 C 3.919252 2.546442 3.293066 3.296610 1.482001 14 H 5.020619 3.527090 4.197040 4.194559 2.190912 15 H 5.333981 4.739975 4.665400 5.855923 4.274091 16 C 4.727886 4.079445 3.804769 5.197200 3.819469 17 C 3.947173 3.819336 3.381706 4.894921 4.079164 18 H 3.820295 4.273626 3.942789 5.296259 4.739685 19 C 3.911235 3.487705 2.660810 4.423344 3.952366 20 O 3.873440 3.769919 2.780155 4.491250 4.579486 21 O 4.724810 3.607300 2.796151 4.506148 3.606741 22 C 5.168404 3.953073 3.493428 4.970664 3.487710 23 O 6.108652 4.580483 4.212523 5.497403 3.770175 11 12 13 14 15 11 H 0.000000 12 H 1.803857 0.000000 13 C 2.121433 2.121029 0.000000 14 H 2.499833 2.511837 1.101604 0.000000 15 H 5.296766 3.943375 3.631823 3.820976 0.000000 16 C 4.895019 3.381752 3.555489 3.947326 1.090390 17 C 5.196880 3.804109 4.054975 4.728036 2.216351 18 H 5.855634 4.664730 4.579029 5.334514 2.760007 19 C 4.969803 3.492070 4.451788 5.167862 3.379306 20 O 5.496174 4.210764 5.295711 6.107980 4.565924 21 O 4.505363 2.794987 4.237203 4.723764 3.383418 22 C 4.423204 2.660723 3.662208 3.910480 2.268172 23 O 4.491346 2.780669 3.939748 3.872312 2.929471 16 17 18 19 20 16 C 0.000000 17 C 1.349004 0.000000 18 H 2.216350 1.090390 0.000000 19 C 2.303867 1.496907 2.268172 0.000000 20 O 3.505539 2.508712 2.929469 1.217049 0.000000 21 O 2.356424 2.356424 3.383417 1.409968 2.240084 22 C 1.496907 2.303867 3.379306 2.273584 3.403725 23 O 2.508712 3.505539 4.565924 3.403724 4.444145 21 22 23 21 O 0.000000 22 C 1.409970 0.000000 23 O 2.240084 1.217048 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): 1.1032784 0.6743511 0.5685981 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 449.1861836081 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= 0.000011 0.000000 -0.000054 Rot= 1.000000 0.000000 0.000007 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) = -0.929423279529E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.76D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.65D-07 Max=4.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.15D-08 Max=7.26D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.46D-08 Max=1.20D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.03D-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 1 -0.000074128 -0.000001130 0.000045477 2 6 -0.000716006 0.000003243 0.000393245 3 6 -0.000715697 -0.000003295 0.000393115 4 1 -0.000074077 0.000001111 0.000045442 5 6 -0.000490882 0.000005824 0.000252648 6 1 -0.000040992 0.000000409 0.000021462 7 6 -0.000219685 -0.000002962 0.000084178 8 1 -0.000022846 0.000001372 -0.000014772 9 1 0.000003165 0.000000928 0.000012424 10 6 -0.000219632 0.000003087 0.000084044 11 1 0.000003222 -0.000000929 0.000012406 12 1 -0.000022867 -0.000001352 -0.000014835 13 6 -0.000491320 -0.000005804 0.000252824 14 1 -0.000041065 -0.000000409 0.000021494 15 1 0.000152138 -0.000013722 -0.000059433 16 6 0.001178176 0.000012399 -0.000632850 17 6 0.001178059 -0.000012364 -0.000632799 18 1 0.000152112 0.000013718 -0.000059431 19 6 0.000324832 0.000007353 -0.000174184 20 8 0.000036340 0.000025608 0.000004893 21 8 -0.000260749 -0.000000031 0.000134196 22 6 0.000325032 -0.000007401 -0.000174256 23 8 0.000036870 -0.000025651 0.000004711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178176 RMS 0.000296576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 44 Maximum DWI gradient std dev = 0.010544794 at pt 95 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 11.40789 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.076699 1.232356 -1.361830 2 6 0 -2.561304 0.724705 -0.533153 3 6 0 -2.561686 -0.723393 -0.533807 4 1 0 -3.077304 -1.230023 -1.362971 5 6 0 -1.967619 -1.408827 0.455811 6 1 0 -1.972978 -2.510244 0.474834 7 6 0 -1.266752 -0.761533 1.589863 8 1 0 -0.199502 -1.126846 1.592914 9 1 0 -1.731276 -1.130765 2.545625 10 6 0 -1.266200 0.760242 1.590458 11 1 0 -1.730247 1.129057 2.546611 12 1 0 -0.198685 1.124786 1.593560 13 6 0 -1.966825 1.408931 0.457054 14 1 0 -1.971593 2.510333 0.477069 15 1 0 0.446345 1.380104 -2.305119 16 6 0 0.878296 0.674533 -1.594804 17 6 0 0.878282 -0.674454 -1.594842 18 1 0 0.446319 -1.379975 -2.305199 19 6 0 1.604466 -1.136789 -0.370219 20 8 0 1.880408 -2.222076 0.106429 21 8 0 2.032595 -0.000029 0.345648 22 6 0 1.604494 1.136783 -0.370156 23 8 0 1.880467 2.222034 0.106552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100021 0.000000 3 C 2.185363 1.448098 0.000000 4 H 2.462379 2.185363 1.100021 0.000000 5 C 3.392599 2.425380 1.342416 2.138069 0.000000 6 H 4.312608 3.439049 2.134660 2.497204 1.101594 7 C 3.995497 2.896889 2.487626 3.495255 1.481984 8 H 4.751274 3.677840 3.204002 4.126698 2.121027 9 H 4.760536 3.689253 3.215344 4.135065 2.121438 10 C 3.495254 2.487626 2.896888 3.995496 2.546423 11 H 4.135156 3.215448 3.689422 4.760740 3.296763 12 H 4.126605 3.203895 3.677667 4.751068 3.292840 13 C 2.138069 1.342416 2.425380 3.392599 2.817758 14 H 2.497205 2.134661 3.439050 4.312610 3.919220 15 H 3.650132 3.551812 4.075598 4.485143 4.607396 16 C 4.000928 3.600065 3.861786 4.396345 4.079785 17 C 4.396827 3.862070 3.600218 4.001135 3.583802 18 H 4.486186 4.076226 3.552045 3.650506 3.667575 19 C 5.339424 4.565671 4.189807 4.786776 3.676429 20 O 6.217860 5.368555 4.731612 5.265188 3.948513 21 O 5.526223 4.733016 4.733299 5.526602 4.242471 22 C 4.786033 4.189302 4.565533 5.339164 4.463445 23 O 5.263944 4.730809 5.368271 6.217370 5.302161 6 7 8 9 10 6 H 0.000000 7 C 2.190898 0.000000 8 H 2.511794 1.128045 0.000000 9 H 2.499911 1.124986 1.803886 0.000000 10 C 3.527071 1.521775 2.167706 2.168996 0.000000 11 H 4.194721 2.168991 2.888219 2.259822 1.124985 12 H 4.196797 2.167714 2.251632 2.888386 1.128047 13 C 3.919220 2.546424 3.292988 3.296614 1.481984 14 H 5.020578 3.527070 4.196961 4.194553 2.190898 15 H 5.358738 4.763633 4.679377 5.880154 4.300298 16 C 4.749312 4.099466 3.816825 5.216523 3.840847 17 C 3.972829 3.840716 3.395300 4.915433 4.099182 18 H 3.854749 4.299836 3.959349 5.323018 4.763338 19 C 3.924105 3.496661 2.666138 4.430503 3.960266 20 O 3.881668 3.773378 2.781221 4.492760 4.582325 21 O 4.728898 3.607444 2.794216 4.503908 3.606884 22 C 5.178139 3.960976 3.497436 4.977038 3.496666 23 O 6.113847 4.583326 4.213139 5.498639 3.773637 11 12 13 14 15 11 H 0.000000 12 H 1.803886 0.000000 13 C 2.121449 2.121014 0.000000 14 H 2.499836 2.511871 1.101595 0.000000 15 H 5.323519 3.959918 3.667945 3.855439 0.000000 16 C 4.915527 3.395332 3.583877 3.972995 1.090394 17 C 5.216196 3.816154 4.079878 4.749470 2.216364 18 H 5.879858 4.678695 4.607743 5.359273 2.760078 19 C 4.976170 3.496071 4.463092 5.177606 3.379324 20 O 5.497399 4.211374 5.301730 6.113181 4.565938 21 O 4.503115 2.793046 4.241808 4.727865 3.383418 22 C 4.430359 2.666042 3.675957 3.923369 2.268169 23 O 4.492855 2.781730 3.947866 3.880563 2.929455 16 17 18 19 20 16 C 0.000000 17 C 1.348986 0.000000 18 H 2.216363 1.090394 0.000000 19 C 2.303870 1.496930 2.268170 0.000000 20 O 3.505533 2.508728 2.929453 1.217039 0.000000 21 O 2.356437 2.356436 3.383417 1.409959 2.240062 22 C 1.496930 2.303870 3.379324 2.273572 3.403703 23 O 2.508728 3.505533 4.565938 3.403701 4.444110 21 22 23 21 O 0.000000 22 C 1.409960 0.000000 23 O 2.240062 1.217038 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): 1.1021672 0.6702632 0.5659875 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 448.7812078470 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= 0.000026 0.000000 -0.000059 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) = -0.931364262910E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.89D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.63D-07 Max=4.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.10D-08 Max=7.24D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.45D-08 Max=1.19D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=2.06D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000070516 -0.000001246 0.000044148 2 6 -0.000677706 0.000003770 0.000374327 3 6 -0.000677391 -0.000003825 0.000374195 4 1 -0.000070467 0.000001224 0.000044111 5 6 -0.000454757 0.000006432 0.000232772 6 1 -0.000037789 0.000000446 0.000019725 7 6 -0.000189699 -0.000003229 0.000066894 8 1 -0.000020757 0.000001398 -0.000015671 9 1 0.000005394 0.000001022 0.000010325 10 6 -0.000189641 0.000003356 0.000066756 11 1 0.000005456 -0.000001021 0.000010303 12 1 -0.000020780 -0.000001380 -0.000015738 13 6 -0.000455187 -0.000006414 0.000232950 14 1 -0.000037863 -0.000000445 0.000019758 15 1 0.000144582 -0.000013817 -0.000053152 16 6 0.001114036 0.000012410 -0.000583693 17 6 0.001113918 -0.000012380 -0.000583646 18 1 0.000144556 0.000013812 -0.000053152 19 6 0.000299417 0.000007151 -0.000161705 20 8 0.000019093 0.000026186 0.000006119 21 8 -0.000263137 -0.000000034 0.000120212 22 6 0.000299614 -0.000007193 -0.000161778 23 8 0.000019623 -0.000026224 0.000005940 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114036 RMS 0.000278452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 45 Maximum DWI gradient std dev = 0.011404502 at pt 95 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 11.67321 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.091095 1.232342 -1.353731 2 6 0 -2.572576 0.724698 -0.527006 3 6 0 -2.572953 -0.723387 -0.527663 4 1 0 -3.091688 -1.230011 -1.354877 5 6 0 -1.975066 -1.408816 0.459637 6 1 0 -1.980347 -2.510224 0.478663 7 6 0 -1.269729 -0.761530 1.590898 8 1 0 -0.202442 -1.126771 1.589678 9 1 0 -1.730421 -1.130768 2.548510 10 6 0 -1.269176 0.760241 1.591491 11 1 0 -1.729380 1.129060 2.549496 12 1 0 -0.201625 1.124716 1.590311 13 6 0 -1.974279 1.408920 0.460882 14 1 0 -1.978977 2.510314 0.480903 15 1 0 0.472278 1.380137 -2.319926 16 6 0 0.896395 0.674525 -1.604940 17 6 0 0.896379 -0.674446 -1.604977 18 1 0 0.472247 -1.380007 -2.320005 19 6 0 1.609487 -1.136785 -0.372670 20 8 0 1.880661 -2.222060 0.106707 21 8 0 2.029681 -0.000030 0.347874 22 6 0 1.609518 1.136778 -0.372608 23 8 0 1.880727 2.222018 0.106827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100017 0.000000 3 C 2.185346 1.448084 0.000000 4 H 2.462354 2.185345 1.100017 0.000000 5 C 3.392571 2.425359 1.342402 2.138055 0.000000 6 H 4.312567 3.439015 2.134634 2.497177 1.101585 7 C 3.995465 2.896861 2.487599 3.495226 1.481969 8 H 4.751145 3.677747 3.203931 4.126597 2.121022 9 H 4.760588 3.689278 3.215378 4.135133 2.121450 10 C 3.495225 2.487598 2.896860 3.995465 2.546406 11 H 4.135228 3.215487 3.689455 4.760801 3.296769 12 H 4.126500 3.203819 3.677566 4.750930 3.292765 13 C 2.138055 1.342402 2.425358 3.392572 2.817737 14 H 2.497178 2.134635 3.439016 4.312568 3.919190 15 H 3.694996 3.593786 4.112231 4.521731 4.636132 16 C 4.034146 3.632935 3.892436 4.426579 4.104640 17 C 4.427065 3.892720 3.633079 4.034338 3.612080 18 H 4.522771 4.112854 3.594006 3.695349 3.703590 19 C 5.354504 4.580239 4.205678 4.803590 3.689953 20 O 6.227690 5.377387 4.741637 5.276803 3.956331 21 O 5.535029 4.740402 4.740680 5.535399 4.246783 22 C 4.802863 4.205182 4.580100 5.354240 4.474586 23 O 5.275576 4.740846 5.377104 6.227198 5.307972 6 7 8 9 10 6 H 0.000000 7 C 2.190885 0.000000 8 H 2.511820 1.128052 0.000000 9 H 2.499926 1.124986 1.803911 0.000000 10 C 3.527051 1.521771 2.167657 2.168996 0.000000 11 H 4.194726 2.168991 2.888177 2.259828 1.124985 12 H 4.196714 2.167665 2.251488 2.888351 1.128055 13 C 3.919190 2.546406 3.292919 3.296615 1.481969 14 H 5.020539 3.527051 4.196885 4.194550 2.190885 15 H 5.383529 4.787052 4.693063 5.904082 4.326212 16 C 4.770710 4.119190 3.828537 5.235493 3.861892 17 C 3.998398 3.861764 3.408494 4.935561 4.118902 18 H 3.889107 4.325755 3.975545 5.349421 4.786753 19 C 3.936752 3.505182 2.670955 4.437152 3.967787 20 O 3.889572 3.776364 2.781758 4.493688 4.584776 21 O 4.732706 3.607089 2.791773 4.501081 3.606528 22 C 5.187718 3.968500 3.501060 4.982959 3.505188 23 O 6.118845 4.585782 4.213410 5.499397 3.776626 11 12 13 14 15 11 H 0.000000 12 H 1.803910 0.000000 13 C 2.121463 2.121010 0.000000 14 H 2.499847 2.511901 1.101586 0.000000 15 H 5.349917 3.976095 3.703966 3.889806 0.000000 16 C 4.935649 3.408510 3.612163 3.998578 1.090398 17 C 5.235159 3.827853 4.104737 4.770876 2.216376 18 H 5.903780 4.692367 4.636479 5.384067 2.760144 19 C 4.982082 3.499687 4.474238 5.187195 3.379341 20 O 5.498147 4.211639 5.307543 6.118185 4.565952 21 O 4.500280 2.790596 4.246128 4.731687 3.383419 22 C 4.437003 2.670849 3.689494 3.936036 2.268168 23 O 4.493780 2.782262 3.955699 3.888491 2.929441 16 17 18 19 20 16 C 0.000000 17 C 1.348971 0.000000 18 H 2.216376 1.090398 0.000000 19 C 2.303873 1.496951 2.268168 0.000000 20 O 3.505527 2.508742 2.929439 1.217029 0.000000 21 O 2.356447 2.356446 3.383418 1.409950 2.240042 22 C 1.496951 2.303873 3.379341 2.273563 3.403682 23 O 2.508742 3.505527 4.565951 3.403681 4.444078 21 22 23 21 O 0.000000 22 C 1.409952 0.000000 23 O 2.240041 1.217028 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): 1.1011315 0.6662678 0.5634119 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 448.3870547583 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= 0.000042 0.000000 -0.000064 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) = -0.933185504005E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.02D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=8.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=2.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.61D-07 Max=4.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.05D-08 Max=7.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.44D-08 Max=1.18D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.08D-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 1 -0.000066846 -0.000001366 0.000042808 2 6 -0.000639704 0.000004293 0.000355706 3 6 -0.000639405 -0.000004354 0.000355578 4 1 -0.000066798 0.000001343 0.000042771 5 6 -0.000420437 0.000007065 0.000214019 6 1 -0.000034780 0.000000486 0.000018100 7 6 -0.000162277 -0.000003505 0.000051157 8 1 -0.000018908 0.000001433 -0.000016397 9 1 0.000007379 0.000001116 0.000008315 10 6 -0.000162211 0.000003639 0.000051012 11 1 0.000007444 -0.000001114 0.000008289 12 1 -0.000018934 -0.000001417 -0.000016465 13 6 -0.000420878 -0.000007046 0.000214208 14 1 -0.000034852 -0.000000486 0.000018133 15 1 0.000137220 -0.000013923 -0.000047127 16 6 0.001051356 0.000012436 -0.000536585 17 6 0.001051247 -0.000012412 -0.000536539 18 1 0.000137196 0.000013918 -0.000047128 19 6 0.000275192 0.000006925 -0.000149894 20 8 0.000003428 0.000026791 0.000006902 21 8 -0.000263774 -0.000000026 0.000106367 22 6 0.000275387 -0.000006973 -0.000149964 23 8 0.000003957 -0.000026823 0.000006735 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051356 RMS 0.000260989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 47 Maximum DWI gradient std dev = 0.012363402 at pt 95 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 11.93854 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.105716 1.232330 -1.345456 2 6 0 -2.583931 0.724691 -0.520791 3 6 0 -2.584302 -0.723381 -0.521450 4 1 0 -3.106298 -1.230001 -1.346608 5 6 0 -1.982403 -1.408806 0.463395 6 1 0 -1.987581 -2.510206 0.482411 7 6 0 -1.272425 -0.761527 1.591735 8 1 0 -0.205121 -1.126699 1.586089 9 1 0 -1.729133 -1.130768 2.551251 10 6 0 -1.271871 0.760240 1.592325 11 1 0 -1.728080 1.129062 2.552238 12 1 0 -0.204303 1.124649 1.586707 13 6 0 -1.981624 1.408910 0.464643 14 1 0 -1.986227 2.510295 0.484658 15 1 0 0.498388 1.380168 -2.334540 16 6 0 0.914589 0.674519 -1.614946 17 6 0 0.914570 -0.674439 -1.614983 18 1 0 0.498353 -1.380036 -2.334618 19 6 0 1.614416 -1.136781 -0.375075 20 8 0 1.880729 -2.222046 0.107021 21 8 0 2.026573 -0.000030 0.350088 22 6 0 1.614451 1.136774 -0.375014 23 8 0 1.880802 2.222003 0.107138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100013 0.000000 3 C 2.185329 1.448072 0.000000 4 H 2.462331 2.185329 1.100014 0.000000 5 C 3.392546 2.425338 1.342389 2.138042 0.000000 6 H 4.312528 3.438983 2.134609 2.497151 1.101577 7 C 3.995436 2.896836 2.487574 3.495199 1.481954 8 H 4.751044 3.677679 3.203886 4.126525 2.121027 9 H 4.760624 3.689289 3.215396 4.135183 2.121460 10 C 3.495198 2.487573 2.896834 3.995436 2.546389 11 H 4.135283 3.215510 3.689474 4.760847 3.296774 12 H 4.126423 3.203770 3.677490 4.750819 3.292698 13 C 2.138042 1.342389 2.425338 3.392547 2.817716 14 H 2.497152 2.134610 3.438984 4.312530 3.919161 15 H 3.740281 3.635935 4.149119 4.558810 4.664883 16 C 4.067754 3.665969 3.923275 4.457211 4.129444 17 C 4.457702 3.923561 3.666104 4.067930 3.640248 18 H 4.559847 4.149737 3.636142 3.740612 3.739499 19 C 5.369727 4.594826 4.221559 4.820551 3.703261 20 O 6.237550 5.386148 4.751575 5.288443 3.963856 21 O 5.543822 4.747672 4.747945 5.544183 4.250809 22 C 4.819840 4.221074 4.594686 5.369458 4.485561 23 O 5.287234 4.750797 5.385867 6.237057 5.313572 6 7 8 9 10 6 H 0.000000 7 C 2.190873 0.000000 8 H 2.511843 1.128060 0.000000 9 H 2.499949 1.124986 1.803931 0.000000 10 C 3.527033 1.521767 2.167610 2.168995 0.000000 11 H 4.194734 2.168990 2.888132 2.259831 1.124984 12 H 4.196631 2.167618 2.251348 2.888314 1.128063 13 C 3.919161 2.546389 3.292859 3.296612 1.481954 14 H 5.020502 3.527032 4.196811 4.194550 2.190873 15 H 5.408351 4.810226 4.706446 5.927698 4.351826 16 C 4.792073 4.138606 3.839891 5.254096 3.882594 17 C 4.023877 3.882470 3.421273 4.955292 4.138315 18 H 3.923366 4.351373 3.991365 5.375457 4.809922 19 C 3.949172 3.513262 2.675253 4.443281 3.974922 20 O 3.897150 3.778871 2.781761 4.494024 4.586833 21 O 4.736235 3.606238 2.788824 4.497668 3.605675 22 C 5.197141 3.975638 3.504294 4.988419 3.513268 23 O 6.123644 4.587845 4.213333 5.499672 3.779137 11 12 13 14 15 11 H 0.000000 12 H 1.803930 0.000000 13 C 2.121473 2.121014 0.000000 14 H 2.499866 2.511928 1.101577 0.000000 15 H 5.375947 3.991897 3.739882 3.924077 0.000000 16 C 4.955374 3.421274 3.640340 4.024071 1.090403 17 C 5.253755 3.839194 4.129544 4.792249 2.216388 18 H 5.927388 4.705736 4.665230 5.408894 2.760204 19 C 4.987533 3.502912 4.485218 5.196628 3.379357 20 O 5.498410 4.211554 5.313145 6.122990 4.565964 21 O 4.496858 2.787640 4.250163 4.735231 3.383419 22 C 4.443126 2.675137 3.702815 3.948478 2.268167 23 O 4.494114 2.782260 3.963240 3.896094 2.929428 16 17 18 19 20 16 C 0.000000 17 C 1.348958 0.000000 18 H 2.216388 1.090403 0.000000 19 C 2.303877 1.496970 2.268167 0.000000 20 O 3.505522 2.508754 2.929427 1.217020 0.000000 21 O 2.356456 2.356456 3.383418 1.409942 2.240023 22 C 1.496970 2.303877 3.379357 2.273555 3.403664 23 O 2.508755 3.505521 4.565964 3.403663 4.444048 21 22 23 21 O 0.000000 22 C 1.409944 0.000000 23 O 2.240023 1.217019 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): 1.1001726 0.6623652 0.5608725 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 448.0038476419 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= 0.000057 0.000000 -0.000068 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) = -0.934891627894E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=8.13D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=2.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.60D-07 Max=4.74D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.01D-08 Max=7.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.44D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.11D-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 1 -0.000063159 -0.000001494 0.000041483 2 6 -0.000602389 0.000004825 0.000337563 3 6 -0.000602081 -0.000004890 0.000337431 4 1 -0.000063113 0.000001468 0.000041445 5 6 -0.000387964 0.000007723 0.000196370 6 1 -0.000031952 0.000000530 0.000016584 7 6 -0.000137283 -0.000003795 0.000036875 8 1 -0.000017288 0.000001475 -0.000016964 9 1 0.000009137 0.000001212 0.000006392 10 6 -0.000137216 0.000003934 0.000036729 11 1 0.000009204 -0.000001210 0.000006362 12 1 -0.000017318 -0.000001460 -0.000017034 13 6 -0.000388389 -0.000007705 0.000196558 14 1 -0.000032023 -0.000000530 0.000016618 15 1 0.000130089 -0.000014045 -0.000041369 16 6 0.000990541 0.000012484 -0.000491714 17 6 0.000990433 -0.000012465 -0.000491671 18 1 0.000130067 0.000014038 -0.000041371 19 6 0.000252214 0.000006681 -0.000138767 20 8 -0.000010729 0.000027427 0.000007314 21 8 -0.000262982 -0.000000022 0.000092844 22 6 0.000252403 -0.000006729 -0.000138834 23 8 -0.000010202 -0.000027456 0.000007155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990541 RMS 0.000244266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 47 Maximum DWI gradient std dev = 0.013433651 at pt 95 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 12.20387 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.120551 1.232318 -1.337005 2 6 0 -2.595359 0.724685 -0.514507 3 6 0 -2.595725 -0.723376 -0.515169 4 1 0 -3.121121 -1.229992 -1.338164 5 6 0 -1.989629 -1.408796 0.467086 6 1 0 -1.994679 -2.510188 0.486081 7 6 0 -1.274840 -0.761525 1.592370 8 1 0 -0.207538 -1.126630 1.582141 9 1 0 -1.727407 -1.130767 2.553846 10 6 0 -1.274284 0.760239 1.592957 11 1 0 -1.726341 1.129063 2.554832 12 1 0 -0.206719 1.124583 1.582743 13 6 0 -1.988859 1.408900 0.468338 14 1 0 -1.993343 2.510278 0.488334 15 1 0 0.524676 1.380196 -2.348956 16 6 0 0.932873 0.674513 -1.624818 17 6 0 0.932853 -0.674433 -1.624855 18 1 0 0.524636 -1.380064 -2.349032 19 6 0 1.619250 -1.136778 -0.377432 20 8 0 1.880607 -2.222032 0.107369 21 8 0 2.023272 -0.000031 0.352286 22 6 0 1.619288 1.136771 -0.377372 23 8 0 1.880688 2.221989 0.107484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100010 0.000000 3 C 2.185314 1.448061 0.000000 4 H 2.462311 2.185314 1.100010 0.000000 5 C 3.392523 2.425319 1.342378 2.138030 0.000000 6 H 4.312492 3.438953 2.134585 2.497127 1.101568 7 C 3.995410 2.896812 2.487552 3.495175 1.481940 8 H 4.750968 3.677634 3.203866 4.126479 2.121041 9 H 4.760646 3.689287 3.215400 4.135218 2.121468 10 C 3.495174 2.487551 2.896811 3.995409 2.546373 11 H 4.135321 3.215519 3.689480 4.760879 3.296775 12 H 4.126373 3.203745 3.677436 4.750733 3.292638 13 C 2.138030 1.342378 2.425319 3.392524 2.817696 14 H 2.497127 2.134586 3.438954 4.312493 3.919133 15 H 3.785973 3.678249 4.186250 4.596370 4.693644 16 C 4.101735 3.699153 3.954291 4.488227 4.154185 17 C 4.488724 3.954577 3.699278 4.101895 3.668297 18 H 4.597405 4.186863 3.678443 3.786281 3.775298 19 C 5.385083 4.609422 4.237439 4.837646 3.716344 20 O 6.247427 5.394826 4.761415 5.300094 3.971080 21 O 5.552594 4.754818 4.755085 5.552946 4.254547 22 C 4.836952 4.236965 4.609280 5.384809 4.496365 23 O 5.298905 4.760651 5.394547 6.246933 5.318953 6 7 8 9 10 6 H 0.000000 7 C 2.190861 0.000000 8 H 2.511863 1.128069 0.000000 9 H 2.499978 1.124986 1.803948 0.000000 10 C 3.527016 1.521764 2.167565 2.168993 0.000000 11 H 4.194745 2.168988 2.888086 2.259830 1.124985 12 H 4.196551 2.167574 2.251214 2.888276 1.128072 13 C 3.919133 2.546373 3.292807 3.296606 1.481940 14 H 5.020467 3.527015 4.196738 4.194553 2.190862 15 H 5.433201 4.833143 4.719517 5.950990 4.377132 16 C 4.813396 4.157704 3.850876 5.272320 3.902943 17 C 4.049258 3.902823 3.433627 4.974612 4.157409 18 H 3.957524 4.376683 4.006798 5.401117 4.832834 19 C 3.961363 3.520893 2.679027 4.448881 3.981664 20 O 3.904396 3.780894 2.781225 4.493760 4.588492 21 O 4.739486 3.604888 2.785369 4.493664 3.604323 22 C 5.206402 3.982384 3.507131 4.993409 3.520900 23 O 6.128239 4.589509 4.212903 5.499456 3.781163 11 12 13 14 15 11 H 0.000000 12 H 1.803947 0.000000 13 C 2.121482 2.121027 0.000000 14 H 2.499892 2.511952 1.101569 0.000000 15 H 5.401600 4.007310 3.775688 3.958247 0.000000 16 C 4.974687 3.433611 3.668398 4.049467 1.090408 17 C 5.271972 3.850164 4.154290 4.813582 2.216400 18 H 5.950672 4.718792 4.693991 5.433749 2.760259 19 C 4.992513 3.505739 4.496027 5.205900 3.379373 20 O 5.498181 4.211116 5.318528 6.127592 4.565975 21 O 4.492845 2.784177 4.253909 4.738497 3.383419 22 C 4.448721 2.678900 3.715912 3.960691 2.268166 23 O 4.493847 2.781719 3.970481 3.903367 2.929417 16 17 18 19 20 16 C 0.000000 17 C 1.348946 0.000000 18 H 2.216400 1.090408 0.000000 19 C 2.303880 1.496987 2.268166 0.000000 20 O 3.505517 2.508765 2.929415 1.217011 0.000000 21 O 2.356464 2.356463 3.383418 1.409935 2.240007 22 C 1.496986 2.303880 3.379373 2.273549 3.403648 23 O 2.508765 3.505517 4.565975 3.403646 4.444021 21 22 23 21 O 0.000000 22 C 1.409937 0.000000 23 O 2.240006 1.217010 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): 1.0992918 0.6585560 0.5583701 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 447.6317407152 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= 0.000073 0.000000 -0.000073 Rot= 1.000000 0.000000 0.000000 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) = -0.936487731562E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.13D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=8.25D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.80D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.58D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.97D-08 Max=7.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.13D-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 1 -0.000059500 -0.000001627 0.000040197 2 6 -0.000566024 0.000005349 0.000320022 3 6 -0.000565720 -0.000005421 0.000319890 4 1 -0.000059454 0.000001601 0.000040156 5 6 -0.000357342 0.000008406 0.000179818 6 1 -0.000029308 0.000000578 0.000015174 7 6 -0.000114608 -0.000004098 0.000023970 8 1 -0.000015884 0.000001527 -0.000017383 9 1 0.000010682 0.000001310 0.000004553 10 6 -0.000114538 0.000004243 0.000023820 11 1 0.000010750 -0.000001306 0.000004520 12 1 -0.000015917 -0.000001513 -0.000017452 13 6 -0.000357764 -0.000008388 0.000180010 14 1 -0.000029379 -0.000000577 0.000015209 15 1 0.000123223 -0.000014182 -0.000035891 16 6 0.000931929 0.000012553 -0.000449218 17 6 0.000931824 -0.000012537 -0.000449177 18 1 0.000123199 0.000014174 -0.000035892 19 6 0.000230526 0.000006418 -0.000128346 20 8 -0.000023447 0.000028092 0.000007402 21 8 -0.000261036 -0.000000020 0.000079775 22 6 0.000230713 -0.000006469 -0.000128407 23 8 -0.000022925 -0.000028114 0.000007251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931929 RMS 0.000228346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 47 Maximum DWI gradient std dev = 0.014625559 at pt 95 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 12.46919 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.135592 1.232308 -1.328376 2 6 0 -2.606854 0.724679 -0.508155 3 6 0 -2.607213 -0.723371 -0.508819 4 1 0 -3.136149 -1.229984 -1.329541 5 6 0 -1.996739 -1.408786 0.470710 6 1 0 -2.001641 -2.510172 0.489671 7 6 0 -1.276970 -0.761522 1.592801 8 1 0 -0.209692 -1.126563 1.577831 9 1 0 -1.725239 -1.130765 2.556289 10 6 0 -1.276413 0.760238 1.593385 11 1 0 -1.724159 1.129062 2.557275 12 1 0 -0.208873 1.124521 1.578416 13 6 0 -1.995978 1.408891 0.471965 14 1 0 -2.000322 2.510262 0.491933 15 1 0 0.551141 1.380222 -2.363168 16 6 0 0.951244 0.674509 -1.634550 17 6 0 0.951221 -0.674428 -1.634585 18 1 0 0.551097 -1.380089 -2.363243 19 6 0 1.623985 -1.136776 -0.379740 20 8 0 1.880291 -2.222021 0.107750 21 8 0 2.019777 -0.000031 0.354466 22 6 0 1.624026 1.136768 -0.379682 23 8 0 1.880380 2.221976 0.107862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100006 0.000000 3 C 2.185300 1.448051 0.000000 4 H 2.462292 2.185300 1.100006 0.000000 5 C 3.392502 2.425302 1.342367 2.138020 0.000000 6 H 4.312458 3.438924 2.134563 2.497103 1.101560 7 C 3.995386 2.896791 2.487531 3.495152 1.481927 8 H 4.750916 3.677610 3.203870 4.126458 2.121062 9 H 4.760654 3.689272 3.215391 4.135237 2.121473 10 C 3.495151 2.487530 2.896790 3.995385 2.546357 11 H 4.135346 3.215515 3.689475 4.760899 3.296775 12 H 4.126347 3.203742 3.677403 4.750668 3.292586 13 C 2.138020 1.342367 2.425302 3.392503 2.817677 14 H 2.497104 2.134563 3.438925 4.312460 3.919107 15 H 3.832058 3.720719 4.223614 4.634400 4.722407 16 C 4.136074 3.732471 3.985468 4.519612 4.178856 17 C 4.520115 3.985755 3.732586 4.136216 3.696217 18 H 4.635433 4.224223 3.720899 3.832343 3.810981 19 C 5.400559 4.624014 4.253304 4.854861 3.729195 20 O 6.257310 5.403411 4.771143 5.311743 3.977996 21 O 5.561334 4.761831 4.762092 5.561675 4.257992 22 C 4.854185 4.252843 4.623871 5.400279 4.506989 23 O 5.310574 4.770393 5.403134 6.256814 5.324110 6 7 8 9 10 6 H 0.000000 7 C 2.190850 0.000000 8 H 2.511881 1.128078 0.000000 9 H 2.500014 1.124987 1.803962 0.000000 10 C 3.526999 1.521760 2.167522 2.168991 0.000000 11 H 4.194759 2.168985 2.888038 2.259827 1.124985 12 H 4.196471 2.167531 2.251084 2.888237 1.128081 13 C 3.919107 2.546358 3.292762 3.296598 1.481927 14 H 5.020435 3.526998 4.196668 4.194557 2.190850 15 H 5.458073 4.855796 4.732264 5.973945 4.402119 16 C 4.834670 4.176471 3.861479 5.290151 3.922928 17 C 4.074533 3.922811 3.445543 4.993507 4.176172 18 H 3.991576 4.401674 4.021833 5.426386 4.855481 19 C 3.973318 3.528069 2.682268 4.453942 3.988006 20 O 3.911303 3.782424 2.780144 4.492887 4.589745 21 O 4.742456 3.603037 2.781408 4.489067 3.602471 22 C 5.215497 3.988731 3.509565 4.997921 3.528075 23 O 6.132625 4.590769 4.212116 5.498741 3.782697 11 12 13 14 15 11 H 0.000000 12 H 1.803961 0.000000 13 C 2.121487 2.121048 0.000000 14 H 2.499923 2.511974 1.101561 0.000000 15 H 5.426862 4.022324 3.811380 3.992312 0.000000 16 C 4.993575 3.445509 3.696327 4.074759 1.090412 17 C 5.289795 3.860753 4.178965 4.834867 2.216412 18 H 5.973619 4.731522 4.722753 5.458626 2.760312 19 C 4.997014 3.508163 4.506656 5.215007 3.379388 20 O 5.497453 4.210321 5.323686 6.131986 4.565986 21 O 4.488237 2.780207 4.257364 4.741483 3.383419 22 C 4.453776 2.682129 3.728778 3.972669 2.268165 23 O 4.492970 2.780632 3.977415 3.910303 2.929406 16 17 18 19 20 16 C 0.000000 17 C 1.348936 0.000000 18 H 2.216412 1.090412 0.000000 19 C 2.303884 1.497002 2.268165 0.000000 20 O 3.505513 2.508774 2.929404 1.217002 0.000000 21 O 2.356470 2.356469 3.383418 1.409929 2.239992 22 C 1.497001 2.303883 3.379388 2.273544 3.403634 23 O 2.508775 3.505512 4.565986 3.403632 4.443997 21 22 23 21 O 0.000000 22 C 1.409931 0.000000 23 O 2.239991 1.217002 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): 1.0984903 0.6548409 0.5559062 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 447.2709034520 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= 0.000089 0.000000 -0.000078 Rot= 1.000000 0.000000 -0.000002 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) = -0.937979284828E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=8.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.80D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.92D-08 Max=7.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=2.15D-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 1 -0.000055886 -0.000001769 0.000038955 2 6 -0.000530849 0.000005901 0.000303201 3 6 -0.000530545 -0.000005974 0.000303067 4 1 -0.000055842 0.000001740 0.000038914 5 6 -0.000328611 0.000009120 0.000164353 6 1 -0.000026835 0.000000628 0.000013862 7 6 -0.000094161 -0.000004409 0.000012387 8 1 -0.000014688 0.000001583 -0.000017665 9 1 0.000012024 0.000001411 0.000002799 10 6 -0.000094093 0.000004562 0.000012237 11 1 0.000012093 -0.000001408 0.000002762 12 1 -0.000014726 -0.000001571 -0.000017734 13 6 -0.000329025 -0.000009102 0.000164547 14 1 -0.000026906 -0.000000627 0.000013897 15 1 0.000116645 -0.000014332 -0.000030699 16 6 0.000875798 0.000012641 -0.000409191 17 6 0.000875693 -0.000012630 -0.000409151 18 1 0.000116623 0.000014324 -0.000030702 19 6 0.000210167 0.000006144 -0.000118630 20 8 -0.000034792 0.000028779 0.000007185 21 8 -0.000258154 -0.000000019 0.000067250 22 6 0.000210351 -0.000006195 -0.000118690 23 8 -0.000034279 -0.000028797 0.000007044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875798 RMS 0.000213279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 61 Maximum DWI gradient std dev = 0.015949331 at pt 95 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 12.73452 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.150826 1.232297 -1.319568 2 6 0 -2.618406 0.724673 -0.501733 3 6 0 -2.618759 -0.723367 -0.502401 4 1 0 -3.151368 -1.229977 -1.320740 5 6 0 -2.003730 -1.408777 0.474265 6 1 0 -2.008463 -2.510157 0.493184 7 6 0 -1.278815 -0.761518 1.593026 8 1 0 -0.211585 -1.126498 1.573157 9 1 0 -1.722628 -1.130761 2.558576 10 6 0 -1.278256 0.760238 1.593606 11 1 0 -1.721533 1.129061 2.559561 12 1 0 -0.210765 1.124460 1.573724 13 6 0 -2.002978 1.408882 0.475524 14 1 0 -2.007164 2.510247 0.495453 15 1 0 0.577782 1.380247 -2.377171 16 6 0 0.969696 0.674504 -1.644136 17 6 0 0.969671 -0.674423 -1.644171 18 1 0 0.577734 -1.380113 -2.377244 19 6 0 1.628615 -1.136775 -0.381999 20 8 0 1.879775 -2.222010 0.108163 21 8 0 2.016087 -0.000032 0.356624 22 6 0 1.628661 1.136766 -0.381942 23 8 0 1.879872 2.221965 0.108273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.100003 0.000000 3 C 2.185287 1.448041 0.000000 4 H 2.462275 2.185287 1.100003 0.000000 5 C 3.392483 2.425286 1.342357 2.138010 0.000000 6 H 4.312426 3.438897 2.134541 2.497081 1.101552 7 C 3.995363 2.896772 2.487512 3.495131 1.481915 8 H 4.750885 3.677607 3.203894 4.126461 2.121091 9 H 4.760650 3.689247 3.215369 4.135243 2.121476 10 C 3.495131 2.487511 2.896770 3.995362 2.546343 11 H 4.135357 3.215499 3.689460 4.760906 3.296773 12 H 4.126344 3.203761 3.677389 4.750626 3.292540 13 C 2.138010 1.342357 2.425285 3.392483 2.817659 14 H 2.497082 2.134542 3.438898 4.312428 3.919082 15 H 3.878522 3.763332 4.261201 4.672888 4.751163 16 C 4.170752 3.765910 4.016791 4.551352 4.203444 17 C 4.551861 4.017080 3.766014 4.170877 3.723997 18 H 4.673919 4.261805 3.763497 3.878781 3.846541 19 C 5.416142 4.638590 4.269143 4.872183 3.741804 20 O 6.267184 5.411890 4.780745 5.323373 3.984594 21 O 5.570030 4.768700 4.768955 5.570360 4.261141 22 C 4.871525 4.268694 4.638446 5.415856 4.517426 23 O 5.322226 4.780010 5.411615 6.266687 5.329033 6 7 8 9 10 6 H 0.000000 7 C 2.190839 0.000000 8 H 2.511897 1.128088 0.000000 9 H 2.500056 1.124987 1.803973 0.000000 10 C 3.526983 1.521756 2.167481 2.168988 0.000000 11 H 4.194776 2.168981 2.887988 2.259822 1.124986 12 H 4.196394 2.167491 2.250958 2.888197 1.128091 13 C 3.919082 2.546343 3.292725 3.296587 1.481915 14 H 5.020404 3.526982 4.196601 4.194564 2.190840 15 H 5.482960 4.878173 4.744677 5.996552 4.426778 16 C 4.855886 4.194899 3.871693 5.307577 3.942539 17 C 4.099693 3.942425 3.457013 5.011965 4.194595 18 H 4.025514 4.426338 4.036460 5.451252 4.877853 19 C 3.985029 3.534782 2.684973 4.458458 3.993942 20 O 3.917865 3.783456 2.778515 4.491398 4.590589 21 O 4.745142 3.600684 2.776941 4.483874 3.600115 22 C 5.224420 3.994671 3.511593 5.001946 3.534789 23 O 6.136797 4.591619 4.210971 5.497523 3.783733 11 12 13 14 15 11 H 0.000000 12 H 1.803972 0.000000 13 C 2.121491 2.121077 0.000000 14 H 2.499960 2.511995 1.101553 0.000000 15 H 5.451721 4.036930 3.846948 4.026266 0.000000 16 C 5.012025 3.456959 3.724118 4.099937 1.090417 17 C 5.307211 3.870950 4.203559 4.856095 2.216424 18 H 5.996217 4.743919 4.751510 5.483519 2.760361 19 C 5.001027 3.510179 4.517099 5.223943 3.379402 20 O 5.496221 4.209168 5.328612 6.136167 4.565997 21 O 4.483032 2.775731 4.260523 4.744188 3.383419 22 C 4.458284 2.684822 3.741403 3.984406 2.268164 23 O 4.491478 2.778998 3.984031 3.916895 2.929395 16 17 18 19 20 16 C 0.000000 17 C 1.348927 0.000000 18 H 2.216424 1.090417 0.000000 19 C 2.303887 1.497015 2.268164 0.000000 20 O 3.505508 2.508782 2.929394 1.216994 0.000000 21 O 2.356475 2.356474 3.383418 1.409923 2.239978 22 C 1.497015 2.303887 3.379402 2.273541 3.403621 23 O 2.508783 3.505508 4.565996 3.403620 4.443975 21 22 23 21 O 0.000000 22 C 1.409925 0.000000 23 O 2.239978 1.216994 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): 1.0977694 0.6512206 0.5534817 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 446.9214980415 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= 0.000105 0.000000 -0.000082 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.939372016156E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.45D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.54D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.88D-08 Max=7.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.17D-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 1 -0.000052349 -0.000001915 0.000037774 2 6 -0.000497018 0.000006450 0.000287153 3 6 -0.000496719 -0.000006528 0.000287022 4 1 -0.000052306 0.000001885 0.000037730 5 6 -0.000301770 0.000009861 0.000149973 6 1 -0.000024538 0.000000681 0.000012650 7 6 -0.000075871 -0.000004732 0.000002081 8 1 -0.000013691 0.000001645 -0.000017817 9 1 0.000013174 0.000001515 0.000001132 10 6 -0.000075807 0.000004893 0.000001932 11 1 0.000013242 -0.000001511 0.000001091 12 1 -0.000013734 -0.000001633 -0.000017884 13 6 -0.000302180 -0.000009842 0.000150171 14 1 -0.000024607 -0.000000681 0.000012686 15 1 0.000110373 -0.000014497 -0.000025797 16 6 0.000822354 0.000012750 -0.000371676 17 6 0.000822254 -0.000012744 -0.000371637 18 1 0.000110351 0.000014488 -0.000025800 19 6 0.000191161 0.000005866 -0.000109639 20 8 -0.000044823 0.000029479 0.000006683 21 8 -0.000254519 -0.000000016 0.000055313 22 6 0.000191345 -0.000005922 -0.000109692 23 8 -0.000044320 -0.000029493 0.000006551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822354 RMS 0.000199095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 63 Maximum DWI gradient std dev = 0.017419615 at pt 143 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 12.99985 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.166240 1.232288 -1.310579 2 6 0 -2.630006 0.724668 -0.495242 3 6 0 -2.630351 -0.723364 -0.495913 4 1 0 -3.166768 -1.229971 -1.311760 5 6 0 -2.010596 -1.408768 0.477752 6 1 0 -2.015143 -2.510142 0.496618 7 6 0 -1.280373 -0.761515 1.593043 8 1 0 -0.213218 -1.126434 1.568120 9 1 0 -1.719574 -1.130755 2.560702 10 6 0 -1.279814 0.760237 1.593620 11 1 0 -1.718463 1.129058 2.561687 12 1 0 -0.212398 1.124402 1.568667 13 6 0 -2.009855 1.408874 0.479015 14 1 0 -2.013864 2.510232 0.498896 15 1 0 0.604598 1.380271 -2.390958 16 6 0 0.988225 0.674501 -1.653571 17 6 0 0.988198 -0.674419 -1.653605 18 1 0 0.604544 -1.380136 -2.391029 19 6 0 1.633138 -1.136774 -0.384208 20 8 0 1.879056 -2.222000 0.108606 21 8 0 2.012201 -0.000032 0.358758 22 6 0 1.633188 1.136765 -0.384152 23 8 0 1.879161 2.221954 0.108713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099999 0.000000 3 C 2.185276 1.448032 0.000000 4 H 2.462259 2.185275 1.100000 0.000000 5 C 3.392465 2.425271 1.342349 2.138002 0.000000 6 H 4.312397 3.438872 2.134520 2.497060 1.101545 7 C 3.995343 2.896754 2.487495 3.495113 1.481903 8 H 4.750875 3.677622 3.203940 4.126485 2.121128 9 H 4.760633 3.689211 3.215335 4.135235 2.121477 10 C 3.495112 2.487494 2.896752 3.995342 2.546329 11 H 4.135355 3.215471 3.689434 4.760902 3.296769 12 H 4.126364 3.203800 3.677394 4.750603 3.292502 13 C 2.138002 1.342349 2.425270 3.392465 2.817643 14 H 2.497061 2.134521 3.438873 4.312398 3.919059 15 H 3.925345 3.806076 4.298996 4.711818 4.779904 16 C 4.205751 3.799452 4.048245 4.583428 4.227940 17 C 4.583944 4.048536 3.799545 4.205857 3.751629 18 H 4.712848 4.299596 3.806227 3.925578 3.881969 19 C 5.431818 4.653138 4.284941 4.889594 3.754165 20 O 6.277037 5.420251 4.790209 5.334969 3.990865 21 O 5.578669 4.775415 4.775664 5.578987 4.263988 22 C 4.888957 4.284505 4.652992 5.431525 4.527669 23 O 5.333845 4.789490 5.419979 6.276538 5.333718 6 7 8 9 10 6 H 0.000000 7 C 2.190829 0.000000 8 H 2.511911 1.128099 0.000000 9 H 2.500102 1.124988 1.803981 0.000000 10 C 3.526968 1.521753 2.167443 2.168984 0.000000 11 H 4.194795 2.168977 2.887937 2.259813 1.124987 12 H 4.196319 2.167453 2.250837 2.888156 1.128102 13 C 3.919059 2.546329 3.292696 3.296574 1.481903 14 H 5.020375 3.526967 4.196536 4.194573 2.190829 15 H 5.507854 4.900268 4.756752 6.018801 4.451102 16 C 4.877036 4.212978 3.881510 5.324586 3.961767 17 C 4.124730 3.961657 3.468030 5.029975 4.212670 18 H 4.059333 4.450667 4.050674 5.475706 4.899942 19 C 3.996492 3.541029 2.687140 4.462422 3.999468 20 O 3.924075 3.783988 2.776338 4.489290 4.591020 21 O 4.747543 3.597828 2.771972 4.478084 3.597257 22 C 5.233164 4.000201 3.513211 5.005480 3.541036 23 O 6.140750 4.592057 4.209468 5.495799 3.784268 11 12 13 14 15 11 H 0.000000 12 H 1.803979 0.000000 13 C 2.121492 2.121113 0.000000 14 H 2.500002 2.512014 1.101545 0.000000 15 H 5.476167 4.051121 3.882386 4.060100 0.000000 16 C 5.030028 3.467957 3.751761 4.124993 1.090422 17 C 5.324212 3.880751 4.228061 4.877258 2.216436 18 H 6.018456 4.755976 4.780252 5.508421 2.760407 19 C 5.004550 3.511787 4.527348 5.232701 3.379417 20 O 5.494482 4.207656 5.333299 6.140128 4.566007 21 O 4.477231 2.770754 4.263381 4.746606 3.383419 22 C 4.462241 2.686977 3.753780 3.995895 2.268162 23 O 4.489366 2.776816 3.990322 3.923136 2.929385 16 17 18 19 20 16 C 0.000000 17 C 1.348920 0.000000 18 H 2.216436 1.090422 0.000000 19 C 2.303891 1.497027 2.268162 0.000000 20 O 3.505505 2.508789 2.929384 1.216986 0.000000 21 O 2.356478 2.356478 3.383418 1.409919 2.239966 22 C 1.497027 2.303890 3.379416 2.273539 3.403611 23 O 2.508790 3.505504 4.566006 3.403609 4.443954 21 22 23 21 O 0.000000 22 C 1.409920 0.000000 23 O 2.239965 1.216986 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): 1.0971302 0.6476956 0.5510978 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 446.5836532354 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= 0.000122 0.000000 -0.000087 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) = -0.940671795238E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.26D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.54D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.85D-08 Max=7.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000048898 -0.000002067 0.000036651 2 6 -0.000464649 0.000007017 0.000271932 3 6 -0.000464350 -0.000007098 0.000271801 4 1 -0.000048859 0.000002035 0.000036606 5 6 -0.000276830 0.000010621 0.000136665 6 1 -0.000022410 0.000000737 0.000011532 7 6 -0.000059678 -0.000005058 -0.000006982 8 1 -0.000012880 0.000001712 -0.000017843 9 1 0.000014133 0.000001618 -0.000000444 10 6 -0.000059623 0.000005226 -0.000007126 11 1 0.000014200 -0.000001615 -0.000000489 12 1 -0.000012928 -0.000001699 -0.000017907 13 6 -0.000277234 -0.000010599 0.000136867 14 1 -0.000022479 -0.000000736 0.000011568 15 1 0.000104417 -0.000014674 -0.000021185 16 6 0.000771739 0.000012872 -0.000336680 17 6 0.000771641 -0.000012871 -0.000336645 18 1 0.000104394 0.000014663 -0.000021190 19 6 0.000173528 0.000005570 -0.000101372 20 8 -0.000053584 0.000030201 0.000005911 21 8 -0.000250263 -0.000000017 0.000043969 22 6 0.000173705 -0.000005624 -0.000101428 23 8 -0.000053092 -0.000030214 0.000005790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771739 RMS 0.000185808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 63 Maximum DWI gradient std dev = 0.019036409 at pt 143 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 13.26517 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.181818 1.232278 -1.301412 2 6 0 -2.641642 0.724663 -0.488682 3 6 0 -2.641980 -0.723361 -0.489357 4 1 0 -3.182331 -1.229965 -1.302601 5 6 0 -2.017336 -1.408760 0.481171 6 1 0 -2.021678 -2.510129 0.499975 7 6 0 -1.281650 -0.761512 1.592853 8 1 0 -0.214597 -1.126373 1.562724 9 1 0 -1.716083 -1.130748 2.562665 10 6 0 -1.281089 0.760237 1.593427 11 1 0 -1.714957 1.129054 2.563649 12 1 0 -0.213777 1.124347 1.563252 13 6 0 -2.016606 1.408866 0.482438 14 1 0 -2.020421 2.510219 0.502262 15 1 0 0.631585 1.380294 -2.404523 16 6 0 1.006827 0.674497 -1.662851 17 6 0 1.006797 -0.674416 -1.662884 18 1 0 0.631526 -1.380158 -2.404593 19 6 0 1.637550 -1.136775 -0.386367 20 8 0 1.878129 -2.221992 0.109076 21 8 0 2.008120 -0.000033 0.360864 22 6 0 1.637605 1.136765 -0.386313 23 8 0 1.878244 2.221944 0.109181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099996 0.000000 3 C 2.185264 1.448024 0.000000 4 H 2.462244 2.185264 1.099996 0.000000 5 C 3.392448 2.425257 1.342341 2.137995 0.000000 6 H 4.312369 3.438848 2.134500 2.497040 1.101537 7 C 3.995323 2.896737 2.487480 3.495095 1.481891 8 H 4.750886 3.677656 3.204005 4.126532 2.121172 9 H 4.760605 3.689164 3.215289 4.135215 2.121476 10 C 3.495094 2.487478 2.896736 3.995323 2.546316 11 H 4.135339 3.215432 3.689398 4.760887 3.296763 12 H 4.126405 3.203859 3.677418 4.750601 3.292470 13 C 2.137995 1.342341 2.425257 3.392449 2.817627 14 H 2.497041 2.134501 3.438849 4.312371 3.919037 15 H 3.972506 3.848936 4.336986 4.751172 4.808621 16 C 4.241050 3.833081 4.079814 4.615820 4.252335 17 C 4.616345 4.080108 3.833162 4.241135 3.779102 18 H 4.752202 4.337582 3.849071 3.972713 3.917259 19 C 5.447571 4.667644 4.300685 4.907079 3.766270 20 O 6.286853 5.428482 4.799521 5.346513 3.996804 21 O 5.587237 4.781966 4.782208 5.587543 4.266531 22 C 4.906462 4.300263 4.667497 5.447272 4.537711 23 O 5.345413 4.798819 5.428213 6.286352 5.338158 6 7 8 9 10 6 H 0.000000 7 C 2.190818 0.000000 8 H 2.511924 1.128111 0.000000 9 H 2.500153 1.124990 1.803985 0.000000 10 C 3.526954 1.521750 2.167406 2.168979 0.000000 11 H 4.194815 2.168972 2.887885 2.259802 1.124988 12 H 4.196246 2.167416 2.250720 2.888115 1.128114 13 C 3.919037 2.546316 3.292673 3.296559 1.481891 14 H 5.020348 3.526953 4.196473 4.194583 2.190819 15 H 5.532748 4.922074 4.768485 6.040681 4.475086 16 C 4.898112 4.230704 3.890931 5.341173 3.980610 17 C 4.149634 3.980503 3.478594 5.047532 4.230392 18 H 4.093023 4.474655 4.064472 5.499738 4.921742 19 C 4.007700 3.546810 2.688776 4.465835 4.004584 20 O 3.929926 3.784019 2.773621 4.486566 4.591040 21 O 4.749654 3.594473 2.766510 4.471704 3.593900 22 C 5.241726 4.005322 3.514426 5.008524 3.546818 23 O 6.144479 4.592083 4.207612 5.493571 3.784304 11 12 13 14 15 11 H 0.000000 12 H 1.803984 0.000000 13 C 2.121492 2.121156 0.000000 14 H 2.500048 2.512032 1.101538 0.000000 15 H 5.500192 4.064897 3.917687 4.093808 0.000000 16 C 5.047576 3.478502 3.779247 4.149918 1.090427 17 C 5.340789 3.890155 4.252462 4.898347 2.216448 18 H 6.040327 4.767691 4.808971 5.533323 2.760452 19 C 5.007582 3.512990 4.537396 5.241276 3.379430 20 O 5.492240 4.205791 5.337742 6.143867 4.566017 21 O 4.470839 2.765284 4.265935 4.748737 3.383418 22 C 4.465647 2.688601 3.765903 4.007131 2.268161 23 O 4.486638 2.774094 3.996282 3.929021 2.929375 16 17 18 19 20 16 C 0.000000 17 C 1.348913 0.000000 18 H 2.216448 1.090427 0.000000 19 C 2.303894 1.497037 2.268161 0.000000 20 O 3.505501 2.508795 2.929374 1.216979 0.000000 21 O 2.356481 2.356480 3.383417 1.409915 2.239954 22 C 1.497037 2.303894 3.379430 2.273539 3.403602 23 O 2.508796 3.505501 4.566016 3.403600 4.443936 21 22 23 21 O 0.000000 22 C 1.409916 0.000000 23 O 2.239954 1.216978 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): 1.0965734 0.6442658 0.5487551 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 446.2574331930 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= 0.000139 0.000000 -0.000091 Rot= 1.000000 0.000000 -0.000007 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) = -0.941884516637E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.49D-07 Max=4.64D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.81D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.39D-08 Max=1.10D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.19D-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 1 -0.000045547 -0.000002221 0.000035584 2 6 -0.000433803 0.000007579 0.000257534 3 6 -0.000433511 -0.000007662 0.000257406 4 1 -0.000045510 0.000002186 0.000035539 5 6 -0.000253765 0.000011392 0.000124421 6 1 -0.000020448 0.000000794 0.000010509 7 6 -0.000045538 -0.000005384 -0.000014818 8 1 -0.000012245 0.000001778 -0.000017747 9 1 0.000014907 0.000001723 -0.000001923 10 6 -0.000045498 0.000005561 -0.000014957 11 1 0.000014971 -0.000001720 -0.000001971 12 1 -0.000012298 -0.000001764 -0.000017809 13 6 -0.000254168 -0.000011369 0.000124629 14 1 -0.000020514 -0.000000793 0.000010544 15 1 0.000098781 -0.000014858 -0.000016861 16 6 0.000724028 0.000013010 -0.000304173 17 6 0.000723931 -0.000013015 -0.000304135 18 1 0.000098758 0.000014846 -0.000016866 19 6 0.000157255 0.000005261 -0.000093845 20 8 -0.000061115 0.000030939 0.000004870 21 8 -0.000245472 -0.000000013 0.000033202 22 6 0.000157438 -0.000005324 -0.000093895 23 8 -0.000060638 -0.000030948 0.000004760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724028 RMS 0.000173413 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 63 Maximum DWI gradient std dev = 0.020810907 at pt 143 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 13.53050 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.197542 1.232269 -1.292068 2 6 0 -2.653303 0.724659 -0.482055 3 6 0 -2.653633 -0.723358 -0.482734 4 1 0 -3.198039 -1.229960 -1.293265 5 6 0 -2.023946 -1.408753 0.484523 6 1 0 -2.028067 -2.510116 0.503255 7 6 0 -1.282650 -0.761509 1.592461 8 1 0 -0.215730 -1.126314 1.556982 9 1 0 -1.712169 -1.130740 2.564463 10 6 0 -1.282088 0.760238 1.593031 11 1 0 -1.711027 1.129048 2.565446 12 1 0 -0.214911 1.124295 1.557490 13 6 0 -2.023227 1.408859 0.485795 14 1 0 -2.026833 2.510207 0.505552 15 1 0 0.658741 1.380315 -2.417860 16 6 0 1.025497 0.674495 -1.671971 17 6 0 1.025464 -0.674413 -1.672004 18 1 0 0.658676 -1.380179 -2.417928 19 6 0 1.641850 -1.136775 -0.388478 20 8 0 1.876994 -2.221984 0.109569 21 8 0 2.003845 -0.000034 0.362938 22 6 0 1.641910 1.136765 -0.388425 23 8 0 1.877119 2.221935 0.109671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099993 0.000000 3 C 2.185254 1.448017 0.000000 4 H 2.462230 2.185254 1.099993 0.000000 5 C 3.392433 2.425244 1.342333 2.137989 0.000000 6 H 4.312343 3.438826 2.134481 2.497022 1.101530 7 C 3.995306 2.896722 2.487465 3.495079 1.481880 8 H 4.750917 3.677708 3.204089 4.126600 2.121222 9 H 4.760564 3.689107 3.215233 4.135181 2.121472 10 C 3.495078 2.487464 2.896720 3.995305 2.546303 11 H 4.135311 3.215382 3.689352 4.760859 3.296755 12 H 4.126467 3.203937 3.677459 4.750619 3.292445 13 C 2.137989 1.342333 2.425244 3.392434 2.817612 14 H 2.497023 2.134482 3.438826 4.312345 3.919017 15 H 4.019981 3.891897 4.375154 4.790929 4.837307 16 C 4.276623 3.866780 4.111481 4.648508 4.276621 17 C 4.649040 4.111777 3.866849 4.276688 3.806411 18 H 4.791959 4.375746 3.892015 4.020160 3.952404 19 C 5.463384 4.682097 4.316361 4.924617 3.778116 20 O 6.296616 5.436572 4.808668 5.357986 4.002408 21 O 5.595717 4.788342 4.788576 5.596010 4.268767 22 C 4.924021 4.315953 4.681948 5.463078 4.547548 23 O 5.356911 4.807983 5.436305 6.296113 5.342351 6 7 8 9 10 6 H 0.000000 7 C 2.190809 0.000000 8 H 2.511935 1.128123 0.000000 9 H 2.500209 1.124991 1.803986 0.000000 10 C 3.526940 1.521746 2.167371 2.168973 0.000000 11 H 4.194838 2.168966 2.887832 2.259789 1.124990 12 H 4.196175 2.167382 2.250609 2.888072 1.128126 13 C 3.919017 2.546303 3.292658 3.296541 1.481880 14 H 5.020323 3.526939 4.196413 4.194594 2.190809 15 H 5.557634 4.943590 4.779881 6.062190 4.498729 16 C 4.919106 4.248078 3.899961 5.357337 3.999068 17 C 4.174399 3.998964 3.488715 5.064634 4.247761 18 H 4.126579 4.498302 4.077861 5.523345 4.943252 19 C 4.018649 3.552133 2.689894 4.468707 4.009296 20 O 3.935418 3.783558 2.770377 4.483236 4.590654 21 O 4.751475 3.590629 2.760572 4.464747 3.590055 22 C 5.250101 4.010038 3.515247 5.011084 3.552141 23 O 6.147983 4.591704 4.205413 5.490849 3.783848 11 12 13 14 15 11 H 0.000000 12 H 1.803985 0.000000 13 C 2.121489 2.121206 0.000000 14 H 2.500099 2.512048 1.101531 0.000000 15 H 5.523792 4.078262 3.952844 4.127384 0.000000 16 C 5.064671 3.488603 3.806569 4.174705 1.090432 17 C 5.356943 3.899168 4.276756 4.919357 2.216460 18 H 6.061826 4.779069 4.837659 5.558219 2.760494 19 C 5.010131 3.513800 4.547241 5.249667 3.379444 20 O 5.489503 4.203584 5.341937 6.147381 4.566026 21 O 4.463870 2.759338 4.268183 4.750580 3.383417 22 C 4.468512 2.689707 3.777767 4.018110 2.268159 23 O 4.483305 2.770845 4.001907 3.934547 2.929366 16 17 18 19 20 16 C 0.000000 17 C 1.348908 0.000000 18 H 2.216460 1.090432 0.000000 19 C 2.303898 1.497047 2.268159 0.000000 20 O 3.505499 2.508801 2.929365 1.216972 0.000000 21 O 2.356483 2.356482 3.383416 1.409911 2.239944 22 C 1.497047 2.303897 3.379443 2.273540 3.403594 23 O 2.508801 3.505498 4.566026 3.403593 4.443919 21 22 23 21 O 0.000000 22 C 1.409913 0.000000 23 O 2.239944 1.216971 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): 1.0960995 0.6409304 0.5464538 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 445.9428031284 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= 0.000155 0.000000 -0.000095 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) = -0.943015992304E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.70D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.78D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.47D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.77D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.17D-09 Max=2.20D-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 1 -0.000042307 -0.000002374 0.000034567 2 6 -0.000404504 0.000008138 0.000243944 3 6 -0.000404214 -0.000008225 0.000243820 4 1 -0.000042271 0.000002337 0.000034521 5 6 -0.000232558 0.000012161 0.000113225 6 1 -0.000018649 0.000000851 0.000009575 7 6 -0.000033399 -0.000005702 -0.000021442 8 1 -0.000011769 0.000001845 -0.000017530 9 1 0.000015491 0.000001824 -0.000003297 10 6 -0.000033375 0.000005890 -0.000021572 11 1 0.000015551 -0.000001822 -0.000003347 12 1 -0.000011826 -0.000001830 -0.000017587 13 6 -0.000232951 -0.000012133 0.000113433 14 1 -0.000018717 -0.000000849 0.000009613 15 1 0.000093461 -0.000015047 -0.000012818 16 6 0.000679236 0.000013156 -0.000274090 17 6 0.000679141 -0.000013167 -0.000274055 18 1 0.000093439 0.000015034 -0.000012825 19 6 0.000142359 0.000004956 -0.000087027 20 8 -0.000067465 0.000031673 0.000003544 21 8 -0.000240202 -0.000000014 0.000022980 22 6 0.000142528 -0.000005018 -0.000087075 23 8 -0.000066998 -0.000031684 0.000003444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679236 RMS 0.000161892 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 85 Maximum DWI gradient std dev = 0.022745683 at pt 143 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 13.79582 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.213390 1.232260 -1.282552 2 6 0 -2.664976 0.724654 -0.475361 3 6 0 -2.665298 -0.723355 -0.476044 4 1 0 -3.213870 -1.229956 -1.283759 5 6 0 -2.030425 -1.408745 0.487812 6 1 0 -2.034309 -2.510104 0.506461 7 6 0 -1.283387 -0.761505 1.591873 8 1 0 -0.216631 -1.126257 1.550912 9 1 0 -1.707851 -1.130730 2.566097 10 6 0 -1.282824 0.760238 1.592439 11 1 0 -1.706694 1.129041 2.567080 12 1 0 -0.215814 1.124246 1.551400 13 6 0 -2.029719 1.408853 0.489088 14 1 0 -2.033100 2.510195 0.508769 15 1 0 0.686061 1.380336 -2.430964 16 6 0 1.044233 0.674492 -1.680930 17 6 0 1.044197 -0.674411 -1.680962 18 1 0 0.685991 -1.380199 -2.431031 19 6 0 1.646037 -1.136777 -0.390543 20 8 0 1.875652 -2.221977 0.110080 21 8 0 1.999378 -0.000034 0.364975 22 6 0 1.646102 1.136765 -0.390492 23 8 0 1.875786 2.221927 0.110179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099990 0.000000 3 C 2.185244 1.448010 0.000000 4 H 2.462216 2.185244 1.099990 0.000000 5 C 3.392419 2.425232 1.342327 2.137983 0.000000 6 H 4.312319 3.438805 2.134463 2.497005 1.101523 7 C 3.995289 2.896708 2.487452 3.495064 1.481869 8 H 4.750967 3.677778 3.204193 4.126688 2.121280 9 H 4.760512 3.689039 3.215164 4.135134 2.121466 10 C 3.495063 2.487450 2.896706 3.995288 2.546291 11 H 4.135270 3.215320 3.689295 4.760820 3.296744 12 H 4.126550 3.204033 3.677517 4.750656 3.292427 13 C 2.137983 1.342327 2.425232 3.392420 2.817598 14 H 2.497005 2.134464 3.438805 4.312320 3.918997 15 H 4.067739 3.934940 4.413484 4.831062 4.865955 16 C 4.312443 3.900531 4.143229 4.681464 4.300795 17 C 4.682006 4.143528 3.900587 4.312486 3.833553 18 H 4.832093 4.414072 3.935042 4.067889 3.987401 19 C 5.479239 4.696484 4.331956 4.942187 3.789703 20 O 6.306308 5.444509 4.817638 5.369369 4.007675 21 O 5.604092 4.794532 4.794758 5.604372 4.270698 22 C 4.941615 4.331563 4.696332 5.478925 4.557180 23 O 5.368320 4.816971 5.444244 6.305804 5.346295 6 7 8 9 10 6 H 0.000000 7 C 2.190799 0.000000 8 H 2.511944 1.128136 0.000000 9 H 2.500269 1.124993 1.803984 0.000000 10 C 3.526927 1.521743 2.167339 2.168967 0.000000 11 H 4.194861 2.168959 2.887777 2.259772 1.124991 12 H 4.196108 2.167350 2.250503 2.888028 1.128139 13 C 3.918998 2.546291 3.292649 3.296520 1.481869 14 H 5.020300 3.526926 4.196356 4.194606 2.190800 15 H 5.582508 4.964819 4.790949 6.083329 4.522036 16 C 4.940015 4.265107 3.908615 5.373084 4.017150 17 C 4.199023 4.017049 3.498408 5.081290 4.264786 18 H 4.159997 4.521613 4.090853 5.546531 4.964475 19 C 4.029342 3.557011 2.690519 4.471054 4.013617 20 O 3.940549 3.782620 2.766631 4.479323 4.589876 21 O 4.753009 3.586316 2.754182 4.457237 3.585740 22 C 5.258289 4.014362 3.515692 5.013178 3.557021 23 O 6.151260 4.590932 4.202887 5.487650 3.782916 11 12 13 14 15 11 H 0.000000 12 H 1.803982 0.000000 13 C 2.121483 2.121263 0.000000 14 H 2.500154 2.512063 1.101524 0.000000 15 H 5.546970 4.091232 3.987854 4.160823 0.000000 16 C 5.081319 3.498278 3.833724 4.199353 1.090437 17 C 5.372681 3.907807 4.300938 4.940283 2.216472 18 H 6.082955 4.790120 4.866311 5.583103 2.760535 19 C 5.012213 3.514236 4.556881 5.257872 3.379456 20 O 5.486289 4.201052 5.345885 6.150670 4.566036 21 O 4.456349 2.752941 4.270127 4.752137 3.383415 22 C 4.470853 2.690321 3.789373 4.028834 2.268156 23 O 4.479389 2.767094 4.007198 3.939716 2.929357 16 17 18 19 20 16 C 0.000000 17 C 1.348903 0.000000 18 H 2.216471 1.090437 0.000000 19 C 2.303901 1.497055 2.268156 0.000000 20 O 3.505496 2.508806 2.929356 1.216965 0.000000 21 O 2.356483 2.356483 3.383414 1.409909 2.239935 22 C 1.497055 2.303901 3.379456 2.273542 3.403588 23 O 2.508806 3.505495 4.566035 3.403586 4.443904 21 22 23 21 O 0.000000 22 C 1.409910 0.000000 23 O 2.239935 1.216965 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): 1.0957083 0.6376873 0.5441935 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 445.6395948019 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= 0.000172 0.000000 -0.000099 Rot= 1.000000 0.000000 -0.000009 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) = -0.944071856472E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.76D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.74D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.78D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.45D-07 Max=4.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.74D-08 Max=6.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.17D-09 Max=2.20D-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 1 -0.000039181 -0.000002523 0.000033584 2 6 -0.000376754 0.000008676 0.000231125 3 6 -0.000376468 -0.000008766 0.000231004 4 1 -0.000039149 0.000002484 0.000033538 5 6 -0.000213150 0.000012906 0.000103049 6 1 -0.000017007 0.000000907 0.000008730 7 6 -0.000023216 -0.000006005 -0.000026865 8 1 -0.000011435 0.000001907 -0.000017193 9 1 0.000015885 0.000001923 -0.000004552 10 6 -0.000023213 0.000006203 -0.000026984 11 1 0.000015941 -0.000001920 -0.000004603 12 1 -0.000011497 -0.000001890 -0.000017246 13 6 -0.000213544 -0.000012873 0.000103262 14 1 -0.000017071 -0.000000905 0.000008766 15 1 0.000088451 -0.000015238 -0.000009051 16 6 0.000637327 0.000013313 -0.000246343 17 6 0.000637233 -0.000013330 -0.000246311 18 1 0.000088428 0.000015223 -0.000009059 19 6 0.000128796 0.000004637 -0.000080924 20 8 -0.000072657 0.000032413 0.000001940 21 8 -0.000234474 -0.000000015 0.000013253 22 6 0.000128960 -0.000004703 -0.000080970 23 8 -0.000072204 -0.000032424 0.000001852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637327 RMS 0.000151212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 91 Maximum DWI gradient std dev = 0.024841834 at pt 143 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 14.06115 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.229336 1.232252 -1.272874 2 6 0 -2.676648 0.724650 -0.468604 3 6 0 -2.676961 -0.723353 -0.469291 4 1 0 -3.229798 -1.229952 -1.274090 5 6 0 -2.036775 -1.408738 0.491040 6 1 0 -2.040407 -2.510093 0.509597 7 6 0 -1.283877 -0.761501 1.591101 8 1 0 -0.217320 -1.126202 1.544538 9 1 0 -1.703160 -1.130718 2.567572 10 6 0 -1.283315 0.760239 1.591664 11 1 0 -1.701989 1.129033 2.568554 12 1 0 -0.216506 1.124201 1.545007 13 6 0 -2.036082 1.408847 0.492321 14 1 0 -2.039224 2.510185 0.511916 15 1 0 0.713544 1.380355 -2.443830 16 6 0 1.063033 0.674490 -1.689724 17 6 0 1.062994 -0.674409 -1.689755 18 1 0 0.713467 -1.380218 -2.443896 19 6 0 1.650114 -1.136779 -0.392567 20 8 0 1.874105 -2.221970 0.110601 21 8 0 1.994725 -0.000035 0.366968 22 6 0 1.650184 1.136766 -0.392516 23 8 0 1.874250 2.221919 0.110698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099988 0.000000 3 C 2.185235 1.448004 0.000000 4 H 2.462204 2.185235 1.099988 0.000000 5 C 3.392406 2.425222 1.342321 2.137978 0.000000 6 H 4.312296 3.438785 2.134446 2.496988 1.101517 7 C 3.995273 2.896695 2.487439 3.495050 1.481859 8 H 4.751037 3.677865 3.204314 4.126797 2.121344 9 H 4.760447 3.688961 3.215084 4.135074 2.121457 10 C 3.495049 2.487438 2.896693 3.995272 2.546279 11 H 4.135215 3.215247 3.689228 4.760769 3.296730 12 H 4.126653 3.204148 3.677593 4.750713 3.292416 13 C 2.137978 1.342321 2.425221 3.392407 2.817585 14 H 2.496989 2.134447 3.438785 4.312297 3.918979 15 H 4.115747 3.978048 4.451957 4.871544 4.894564 16 C 4.348481 3.934318 4.175042 4.714662 4.324855 17 C 4.715213 4.175344 3.934360 4.348502 3.860527 18 H 4.872575 4.452542 3.978133 4.115867 4.022249 19 C 5.495114 4.710793 4.347457 4.959769 3.801036 20 O 6.315912 5.452284 4.826419 5.380640 4.012612 21 O 5.612345 4.800528 4.800746 5.612611 4.272333 22 C 4.959219 4.347080 4.710639 5.494793 4.566610 23 O 5.379618 4.825772 5.452021 6.315406 5.349995 6 7 8 9 10 6 H 0.000000 7 C 2.190790 0.000000 8 H 2.511951 1.128148 0.000000 9 H 2.500333 1.124995 1.803979 0.000000 10 C 3.526914 1.521740 2.167308 2.168959 0.000000 11 H 4.194885 2.168951 2.887721 2.259751 1.124993 12 H 4.196043 2.167320 2.250404 2.887982 1.128152 13 C 3.918980 2.546279 3.292648 3.296497 1.481859 14 H 5.020278 3.526913 4.196302 4.194619 2.190791 15 H 5.607367 4.985771 4.801710 6.104105 4.545020 16 C 4.960838 4.281806 3.916918 5.388429 4.034874 17 C 4.223504 4.034775 3.507702 5.097515 4.281482 18 H 4.193276 4.544601 4.103473 5.569304 4.985423 19 C 4.039782 3.561471 2.690687 4.472908 4.017568 20 O 3.945328 3.781230 2.762416 4.474859 4.588727 21 O 4.754263 3.581559 2.747375 4.449208 3.580983 22 C 5.266294 4.018317 3.515790 5.014830 3.561483 23 O 6.154315 4.589788 4.200057 5.484001 3.781532 11 12 13 14 15 11 H 0.000000 12 H 1.803976 0.000000 13 C 2.121475 2.121327 0.000000 14 H 2.500213 2.512076 1.101517 0.000000 15 H 5.569736 4.103831 4.022716 4.194125 0.000000 16 C 5.097536 3.507554 3.860714 4.223859 1.090442 17 C 5.388017 3.916095 4.325007 4.961123 2.216484 18 H 6.103722 4.800865 4.894924 5.607974 2.760573 19 C 5.013854 3.514327 4.566320 5.265895 3.379469 20 O 5.482627 4.198218 5.349589 6.153737 4.566045 21 O 4.448310 2.746129 4.271775 4.753415 3.383413 22 C 4.472701 2.690480 3.800727 4.039307 2.268153 23 O 4.474923 2.762876 4.012159 3.944533 2.929349 16 17 18 19 20 16 C 0.000000 17 C 1.348899 0.000000 18 H 2.216483 1.090442 0.000000 19 C 2.303905 1.497062 2.268154 0.000000 20 O 3.505494 2.508810 2.929348 1.216959 0.000000 21 O 2.356483 2.356482 3.383412 1.409906 2.239926 22 C 1.497061 2.303904 3.379469 2.273546 3.403583 23 O 2.508810 3.505493 4.566044 3.403582 4.443889 21 22 23 21 O 0.000000 22 C 1.409908 0.000000 23 O 2.239926 1.216958 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): 1.0953990 0.6345334 0.5419729 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 445.3474775960 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= 0.000188 0.000000 -0.000101 Rot= 1.000000 0.000000 -0.000011 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) = -0.945057486401E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.82D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.78D-06 Max=2.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.43D-07 Max=4.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.71D-08 Max=6.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.37D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.20D-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 1 -0.000036177 -0.000002663 0.000032622 2 6 -0.000350527 0.000009184 0.000219017 3 6 -0.000350240 -0.000009276 0.000218897 4 1 -0.000036148 0.000002623 0.000032577 5 6 -0.000195497 0.000013608 0.000093868 6 1 -0.000015518 0.000000961 0.000007967 7 6 -0.000014920 -0.000006284 -0.000031100 8 1 -0.000011221 0.000001964 -0.000016738 9 1 0.000016086 0.000002012 -0.000005677 10 6 -0.000014942 0.000006492 -0.000031207 11 1 0.000016134 -0.000002010 -0.000005728 12 1 -0.000011287 -0.000001943 -0.000016784 13 6 -0.000195880 -0.000013573 0.000094081 14 1 -0.000015581 -0.000000957 0.000008004 15 1 0.000083737 -0.000015428 -0.000005549 16 6 0.000598215 0.000013471 -0.000220827 17 6 0.000598129 -0.000013494 -0.000220798 18 1 0.000083716 0.000015412 -0.000005558 19 6 0.000116541 0.000004312 -0.000075503 20 8 -0.000076726 0.000033146 0.000000043 21 8 -0.000228308 -0.000000015 0.000003970 22 6 0.000116703 -0.000004384 -0.000075544 23 8 -0.000076290 -0.000033156 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598215 RMS 0.000141330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 95 Maximum DWI gradient std dev = 0.027097659 at pt 143 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 14.32648 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.245349 1.232243 -1.263042 2 6 0 -2.688303 0.724646 -0.461786 3 6 0 -2.688607 -0.723352 -0.462477 4 1 0 -3.245793 -1.229949 -1.264268 5 6 0 -2.042999 -1.408732 0.494214 6 1 0 -2.046365 -2.510082 0.512669 7 6 0 -1.284145 -0.761497 1.590162 8 1 0 -0.217822 -1.126150 1.537896 9 1 0 -1.698135 -1.130705 2.568894 10 6 0 -1.283584 0.760240 1.590722 11 1 0 -1.696952 1.129022 2.569875 12 1 0 -0.217013 1.124161 1.538346 13 6 0 -2.042321 1.408841 0.495501 14 1 0 -2.045209 2.510175 0.515000 15 1 0 0.741187 1.380374 -2.456455 16 6 0 1.081896 0.674488 -1.698353 17 6 0 1.081854 -0.674407 -1.698383 18 1 0 0.741104 -1.380237 -2.456519 19 6 0 1.654085 -1.136782 -0.394553 20 8 0 1.872359 -2.221964 0.111124 21 8 0 1.989893 -0.000036 0.368907 22 6 0 1.654160 1.136768 -0.394504 23 8 0 1.872514 2.221912 0.111219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099985 0.000000 3 C 2.185227 1.447998 0.000000 4 H 2.462192 2.185226 1.099985 0.000000 5 C 3.392394 2.425212 1.342316 2.137974 0.000000 6 H 4.312274 3.438766 2.134430 2.496973 1.101510 7 C 3.995258 2.896682 2.487427 3.495037 1.481849 8 H 4.751125 3.677968 3.204452 4.126924 2.121414 9 H 4.760370 3.688872 3.214993 4.135000 2.121445 10 C 3.495036 2.487426 2.896680 3.995257 2.546268 11 H 4.135147 3.215162 3.689150 4.760705 3.296713 12 H 4.126776 3.204280 3.677686 4.750788 3.292413 13 C 2.137974 1.342316 2.425212 3.392395 2.817573 14 H 2.496974 2.134430 3.438766 4.312276 3.918962 15 H 4.163970 4.021204 4.490556 4.912342 4.923134 16 C 4.384704 3.968124 4.206903 4.748073 4.348807 17 C 4.748634 4.207209 3.968153 4.384702 3.887341 18 H 4.913374 4.491138 4.021271 4.164060 4.056953 19 C 5.510989 4.725015 4.362856 4.977337 3.812125 20 O 6.325410 5.459888 4.835004 5.391779 4.017230 21 O 5.620456 4.806322 4.806532 5.620708 4.273681 22 C 4.976812 4.362494 4.724858 5.510660 4.575847 23 O 5.390785 4.834376 5.459627 6.324902 5.353457 6 7 8 9 10 6 H 0.000000 7 C 2.190781 0.000000 8 H 2.511957 1.128161 0.000000 9 H 2.500401 1.124998 1.803969 0.000000 10 C 3.526902 1.521737 2.167281 2.168951 0.000000 11 H 4.194909 2.168942 2.887664 2.259727 1.124996 12 H 4.195982 2.167293 2.250311 2.887936 1.128165 13 C 3.918963 2.546268 3.292653 3.296471 1.481848 14 H 5.020258 3.526901 4.196251 4.194633 2.190781 15 H 5.632210 5.006465 4.812193 6.124537 4.567702 16 C 4.981578 4.298201 3.924904 5.403396 4.052266 17 C 4.247848 4.052168 3.516637 5.113336 4.297874 18 H 4.226419 4.567286 4.115756 5.591684 5.006112 19 C 4.049980 3.565547 2.690448 4.474309 4.021182 20 O 3.949766 3.779423 2.757779 4.469889 4.587235 21 O 4.755248 3.576396 2.740196 4.440710 3.575822 22 C 5.274122 4.021933 3.515578 5.016079 3.565562 23 O 6.157154 4.588300 4.196955 5.479940 3.779732 11 12 13 14 15 11 H 0.000000 12 H 1.803967 0.000000 13 C 2.121464 2.121396 0.000000 14 H 2.500276 2.512086 1.101510 0.000000 15 H 5.592110 4.116094 4.057434 4.227293 0.000000 16 C 5.113352 3.516474 3.887544 4.248231 1.090448 17 C 5.402976 3.924069 4.348968 4.981883 2.216495 18 H 6.124144 4.811335 4.923498 5.632830 2.760611 19 C 5.015092 3.514110 4.575567 5.273743 3.379481 20 O 5.478553 4.195115 5.353056 6.156590 4.566054 21 O 4.439804 2.738948 4.273138 4.754425 3.383411 22 C 4.474098 2.690233 3.811837 4.049540 2.268150 23 O 4.469954 2.758237 4.016802 3.949012 2.929341 16 17 18 19 20 16 C 0.000000 17 C 1.348896 0.000000 18 H 2.216495 1.090447 0.000000 19 C 2.303908 1.497068 2.268150 0.000000 20 O 3.505492 2.508814 2.929340 1.216953 0.000000 21 O 2.356482 2.356481 3.383410 1.409905 2.239918 22 C 1.497067 2.303908 3.379481 2.273550 3.403579 23 O 2.508814 3.505492 4.566054 3.403578 4.443876 21 22 23 21 O 0.000000 22 C 1.409907 0.000000 23 O 2.239918 1.216952 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): 1.0951701 0.6314641 0.5397897 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 445.0659359395 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= 0.000202 0.000000 -0.000103 Rot= 1.000000 0.000000 -0.000011 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) = -0.945977943561E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=8.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.67D-08 Max=6.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.15D-09 Max=2.19D-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 1 -0.000033300 -0.000002790 0.000031660 2 6 -0.000325774 0.000009644 0.000207542 3 6 -0.000325504 -0.000009742 0.000207437 4 1 -0.000033271 0.000002747 0.000031614 5 6 -0.000179511 0.000014246 0.000085645 6 1 -0.000014174 0.000001009 0.000007286 7 6 -0.000008439 -0.000006525 -0.000034171 8 1 -0.000011104 0.000002010 -0.000016172 9 1 0.000016098 0.000002089 -0.000006657 10 6 -0.000008485 0.000006743 -0.000034262 11 1 0.000016136 -0.000002088 -0.000006707 12 1 -0.000011171 -0.000001986 -0.000016209 13 6 -0.000179897 -0.000014200 0.000085859 14 1 -0.000014236 -0.000001005 0.000007323 15 1 0.000079307 -0.000015615 -0.000002300 16 6 0.000561794 0.000013633 -0.000197421 17 6 0.000561704 -0.000013662 -0.000197389 18 1 0.000079286 0.000015598 -0.000002310 19 6 0.000105547 0.000003981 -0.000070746 20 8 -0.000079709 0.000033868 -0.000002136 21 8 -0.000221706 -0.000000013 -0.000004909 22 6 0.000105699 -0.000004060 -0.000070778 23 8 -0.000079288 -0.000033882 -0.000002199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561794 RMS 0.000132193 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 95 Maximum DWI gradient std dev = 0.029506791 at pt 143 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 14.59181 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.261397 1.232234 -1.253072 2 6 0 -2.699926 0.724642 -0.454911 3 6 0 -2.700221 -0.723350 -0.455607 4 1 0 -3.261823 -1.229946 -1.254308 5 6 0 -2.049106 -1.408725 0.497340 6 1 0 -2.052193 -2.510072 0.515684 7 6 0 -1.284221 -0.761492 1.589076 8 1 0 -0.218169 -1.126100 1.531027 9 1 0 -1.692826 -1.130690 2.570076 10 6 0 -1.283662 0.760241 1.589633 11 1 0 -1.691633 1.129009 2.571056 12 1 0 -0.217365 1.124125 1.531460 13 6 0 -2.048443 1.408836 0.498633 14 1 0 -2.051066 2.510166 0.518027 15 1 0 0.768990 1.380391 -2.468837 16 6 0 1.100824 0.674486 -1.706819 17 6 0 1.100779 -0.674407 -1.706848 18 1 0 0.768900 -1.380255 -2.468899 19 6 0 1.657956 -1.136786 -0.396510 20 8 0 1.870424 -2.221959 0.111639 21 8 0 1.984894 -0.000037 0.370785 22 6 0 1.658037 1.136770 -0.396463 23 8 0 1.870590 2.221905 0.111732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099982 0.000000 3 C 2.185218 1.447993 0.000000 4 H 2.462180 2.185218 1.099982 0.000000 5 C 3.392383 2.425203 1.342311 2.137971 0.000000 6 H 4.312253 3.438748 2.134414 2.496959 1.101504 7 C 3.995244 2.896670 2.487416 3.495024 1.481838 8 H 4.751230 3.678086 3.204607 4.127070 2.121489 9 H 4.760282 3.688774 3.214891 4.134914 2.121431 10 C 3.495023 2.487414 2.896668 3.995243 2.546256 11 H 4.135066 3.215065 3.689061 4.760628 3.296692 12 H 4.126917 3.204429 3.677794 4.750882 3.292417 13 C 2.137971 1.342311 2.425202 3.392383 2.817562 14 H 2.496959 2.134414 3.438749 4.312255 3.918946 15 H 4.212369 4.064392 4.529266 4.953423 4.951670 16 C 4.421079 4.001936 4.238799 4.781665 4.372659 17 C 4.782235 4.239109 4.001950 4.421054 3.914006 18 H 4.954456 4.529845 4.064440 4.212429 4.091521 19 C 5.526843 4.739142 4.378142 4.994870 3.822987 20 O 6.334783 5.467315 4.843386 5.402764 4.021545 21 O 5.628408 4.811909 4.812110 5.628645 4.274760 22 C 4.994369 4.377797 4.738983 5.526506 4.584903 23 O 5.401799 4.842778 5.467057 6.334272 5.356695 6 7 8 9 10 6 H 0.000000 7 C 2.190772 0.000000 8 H 2.511960 1.128174 0.000000 9 H 2.500472 1.125000 1.803956 0.000000 10 C 3.526890 1.521734 2.167255 2.168941 0.000000 11 H 4.194933 2.168932 2.887607 2.259700 1.124998 12 H 4.195924 2.167268 2.250225 2.887888 1.128178 13 C 3.918947 2.546257 3.292665 3.296442 1.481838 14 H 5.020239 3.526888 4.196202 4.194648 2.190772 15 H 5.657043 5.026927 4.822436 6.144648 4.590113 16 C 5.002244 4.314324 3.932620 5.418022 4.069363 17 C 4.272066 4.069266 3.525264 5.128792 4.313996 18 H 4.259435 4.589698 4.127748 5.613701 5.026571 19 C 4.059953 3.569286 2.689862 4.475311 4.024499 20 O 3.953882 3.777243 2.752778 4.464474 4.585438 21 O 4.755979 3.570876 2.732703 4.431803 3.570304 22 C 5.281787 4.025251 3.515102 5.016972 3.569305 23 O 6.159789 4.586506 4.193620 5.475516 3.777560 11 12 13 14 15 11 H 0.000000 12 H 1.803953 0.000000 13 C 2.121451 2.121471 0.000000 14 H 2.500343 2.512094 1.101504 0.000000 15 H 5.614123 4.128068 4.092018 4.260336 0.000000 16 C 5.128803 3.525088 3.914226 4.272478 1.090453 17 C 5.417595 3.931776 4.372831 5.002569 2.216507 18 H 6.144247 4.821567 4.952040 5.657677 2.760646 19 C 5.015977 3.513633 4.584634 5.281428 3.379493 20 O 5.474118 4.191781 5.356300 6.159240 4.566064 21 O 4.430890 2.731456 4.274233 4.755183 3.383409 22 C 4.475099 2.689643 3.822723 4.059550 2.268147 23 O 4.464541 2.753236 4.021143 3.953170 2.929334 16 17 18 19 20 16 C 0.000000 17 C 1.348893 0.000000 18 H 2.216507 1.090452 0.000000 19 C 2.303912 1.497073 2.268147 0.000000 20 O 3.505491 2.508818 2.929333 1.216947 0.000000 21 O 2.356480 2.356479 3.383408 1.409904 2.239910 22 C 1.497072 2.303911 3.379493 2.273556 3.403577 23 O 2.508818 3.505490 4.566063 3.403575 4.443864 21 22 23 21 O 0.000000 22 C 1.409906 0.000000 23 O 2.239910 1.216946 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): 1.0950196 0.6284731 0.5376407 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 444.7942607226 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= 0.000216 0.000000 -0.000104 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) = -0.946837935144E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-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=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.42D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=8.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.38D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.64D-08 Max=6.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.35D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000030560 -0.000002898 0.000030684 2 6 -0.000302471 0.000010041 0.000196642 3 6 -0.000302205 -0.000010141 0.000196545 4 1 -0.000030532 0.000002854 0.000030638 5 6 -0.000165104 0.000014788 0.000078330 6 1 -0.000012964 0.000001051 0.000006678 7 6 -0.000003661 -0.000006722 -0.000036119 8 1 -0.000011057 0.000002046 -0.000015496 9 1 0.000015919 0.000002154 -0.000007482 10 6 -0.000003732 0.000006948 -0.000036192 11 1 0.000015947 -0.000002150 -0.000007528 12 1 -0.000011124 -0.000002017 -0.000015527 13 6 -0.000165489 -0.000014738 0.000078549 14 1 -0.000013029 -0.000001046 0.000006715 15 1 0.000075145 -0.000015794 0.000000710 16 6 0.000527914 0.000013793 -0.000175989 17 6 0.000527812 -0.000013828 -0.000175959 18 1 0.000075121 0.000015776 0.000000699 19 6 0.000095738 0.000003662 -0.000066590 20 8 -0.000081648 0.000034569 -0.000004594 21 8 -0.000214666 -0.000000024 -0.000013442 22 6 0.000095888 -0.000003733 -0.000066633 23 8 -0.000081243 -0.000034590 -0.000004638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527914 RMS 0.000123746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 115 Maximum DWI gradient std dev = 0.032063813 at pt 143 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 14.85714 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.277448 1.232225 -1.242980 2 6 0 -2.711504 0.724638 -0.447985 3 6 0 -2.711789 -0.723349 -0.448685 4 1 0 -3.277854 -1.229944 -1.244226 5 6 0 -2.055104 -1.408719 0.500430 6 1 0 -2.057899 -2.510062 0.518652 7 6 0 -1.284141 -0.761487 1.587868 8 1 0 -0.218395 -1.126053 1.523980 9 1 0 -1.687290 -1.130673 2.571130 10 6 0 -1.283586 0.760243 1.588423 11 1 0 -1.686089 1.128994 2.572110 12 1 0 -0.217600 1.124094 1.524398 13 6 0 -2.054457 1.408831 0.501729 14 1 0 -2.056804 2.510158 0.521007 15 1 0 0.796953 1.380408 -2.480974 16 6 0 1.119821 0.674485 -1.715123 17 6 0 1.119772 -0.674406 -1.715152 18 1 0 0.796856 -1.380272 -2.481034 19 6 0 1.661737 -1.136790 -0.398447 20 8 0 1.868310 -2.221954 0.112133 21 8 0 1.979739 -0.000038 0.372589 22 6 0 1.661824 1.136773 -0.398400 23 8 0 1.868488 2.221898 0.112224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099979 0.000000 3 C 2.185210 1.447988 0.000000 4 H 2.462169 2.185210 1.099979 0.000000 5 C 3.392372 2.425194 1.342306 2.137967 0.000000 6 H 4.312234 3.438731 2.134398 2.496945 1.101497 7 C 3.995230 2.896658 2.487404 3.495011 1.481828 8 H 4.751352 3.678219 3.204776 4.127233 2.121568 9 H 4.760182 3.688665 3.214778 4.134815 2.121414 10 C 3.495010 2.487403 2.896656 3.995228 2.546245 11 H 4.134972 3.214958 3.688962 4.760539 3.296668 12 H 4.127075 3.204593 3.677918 4.750993 3.292427 13 C 2.137967 1.342306 2.425194 3.392373 2.817551 14 H 2.496945 2.134399 3.438732 4.312235 3.918931 15 H 4.260907 4.107597 4.568070 4.994751 4.980183 16 C 4.457574 4.035741 4.270719 4.815406 4.396425 17 C 4.815987 4.271032 4.035740 4.457523 3.940540 18 H 4.995786 4.568647 4.107625 4.260934 4.125968 19 C 5.542654 4.753168 4.393312 5.012343 3.833644 20 O 6.344014 5.474563 4.851561 5.413576 4.025581 21 O 5.636182 4.817288 4.817480 5.636404 4.275592 22 C 5.011869 4.392984 4.753006 5.542309 4.593797 23 O 5.412641 4.850974 5.474307 6.343501 5.359725 6 7 8 9 10 6 H 0.000000 7 C 2.190763 0.000000 8 H 2.511959 1.128186 0.000000 9 H 2.500547 1.125003 1.803939 0.000000 10 C 3.526878 1.521730 2.167233 2.168930 0.000000 11 H 4.194957 2.168920 2.887549 2.259668 1.125001 12 H 4.195870 2.167246 2.250148 2.887839 1.128190 13 C 3.918932 2.546246 3.292683 3.296410 1.481828 14 H 5.020221 3.526877 4.196157 4.194663 2.190763 15 H 5.681874 5.047191 4.832488 6.164475 4.612292 16 C 5.022847 4.330219 3.940121 5.432351 4.086212 17 C 4.296174 4.086114 3.533646 5.143928 4.329891 18 H 4.292338 4.611877 4.139505 5.635393 5.046833 19 C 4.069722 3.572744 2.689003 4.475981 4.027569 20 O 3.957699 3.774746 2.747481 4.458683 4.583381 21 O 4.756478 3.565056 2.724960 4.422559 3.564487 22 C 5.289303 4.028319 3.514420 5.017567 3.572768 23 O 6.162236 4.584450 4.190097 5.470787 3.775072 11 12 13 14 15 11 H 0.000000 12 H 1.803936 0.000000 13 C 2.121434 2.121550 0.000000 14 H 2.500413 2.512098 1.101498 0.000000 15 H 5.635811 4.139809 4.126483 4.293268 0.000000 16 C 5.143936 3.533460 3.940779 4.296617 1.090458 17 C 5.431918 3.939271 4.396609 5.023195 2.216519 18 H 6.164066 4.831611 4.980559 5.682524 2.760681 19 C 5.016565 3.512953 4.593540 5.288967 3.379505 20 O 5.469378 4.188264 5.359337 6.161703 4.566073 21 O 4.421641 2.723718 4.275083 4.755711 3.383406 22 C 4.475769 2.688782 3.833405 4.069359 2.268143 23 O 4.458755 2.747940 4.025207 3.957033 2.929328 16 17 18 19 20 16 C 0.000000 17 C 1.348891 0.000000 18 H 2.216518 1.090458 0.000000 19 C 2.303915 1.497077 2.268143 0.000000 20 O 3.505490 2.508822 2.929327 1.216941 0.000000 21 O 2.356477 2.356476 3.383405 1.409903 2.239903 22 C 1.497076 2.303915 3.379504 2.273562 3.403575 23 O 2.508822 3.505489 4.566072 3.403574 4.443852 21 22 23 21 O 0.000000 22 C 1.409905 0.000000 23 O 2.239903 1.216940 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): 1.0949445 0.6255528 0.5355217 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 444.5315588271 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= 0.000229 0.000000 -0.000104 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) = -0.947641799040E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=8.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=4.49D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.61D-08 Max=6.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.35D-08 Max=9.87D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.17D-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 1 -0.000027953 -0.000002984 0.000029670 2 6 -0.000280545 0.000010353 0.000186224 3 6 -0.000280276 -0.000010457 0.000186132 4 1 -0.000027930 0.000002938 0.000029627 5 6 -0.000152196 0.000015218 0.000071892 6 1 -0.000011894 0.000001085 0.000006146 7 6 -0.000000441 -0.000006863 -0.000037003 8 1 -0.000011052 0.000002065 -0.000014730 9 1 0.000015561 0.000002201 -0.000008139 10 6 -0.000000545 0.000007102 -0.000037061 11 1 0.000015582 -0.000002198 -0.000008182 12 1 -0.000011120 -0.000002031 -0.000014755 13 6 -0.000152580 -0.000015160 0.000072112 14 1 -0.000011955 -0.000001079 0.000006183 15 1 0.000071221 -0.000015968 0.000003495 16 6 0.000496395 0.000013954 -0.000156388 17 6 0.000496308 -0.000013993 -0.000156362 18 1 0.000071200 0.000015948 0.000003482 19 6 0.000087084 0.000003335 -0.000063034 20 8 -0.000082607 0.000035250 -0.000007298 21 8 -0.000207266 -0.000000019 -0.000021619 22 6 0.000087230 -0.000003422 -0.000063060 23 8 -0.000082218 -0.000035273 -0.000007332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496395 RMS 0.000115934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 123 Maximum DWI gradient std dev = 0.034756430 at pt 143 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 15.12247 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.293463 1.232216 -1.232787 2 6 0 -2.723022 0.724635 -0.441013 3 6 0 -2.723296 -0.723348 -0.441718 4 1 0 -3.293850 -1.229942 -1.234043 5 6 0 -2.061006 -1.408713 0.503492 6 1 0 -2.063501 -2.510053 0.521583 7 6 0 -1.283946 -0.761481 1.586568 8 1 0 -0.218543 -1.126009 1.516810 9 1 0 -1.681592 -1.130655 2.572077 10 6 0 -1.283395 0.760245 1.587121 11 1 0 -1.680387 1.128977 2.573056 12 1 0 -0.217757 1.124069 1.517215 13 6 0 -2.060378 1.408827 0.504798 14 1 0 -2.062438 2.510151 0.523952 15 1 0 0.825079 1.380424 -2.492867 16 6 0 1.138892 0.674483 -1.723271 17 6 0 1.138840 -0.674406 -1.723299 18 1 0 0.824975 -1.380289 -2.492926 19 6 0 1.665440 -1.136795 -0.400372 20 8 0 1.866033 -2.221949 0.112594 21 8 0 1.974445 -0.000039 0.374308 22 6 0 1.665532 1.136775 -0.400326 23 8 0 1.866222 2.221891 0.112683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099976 0.000000 3 C 2.185203 1.447983 0.000000 4 H 2.462158 2.185203 1.099976 0.000000 5 C 3.392362 2.425186 1.342302 2.137964 0.000000 6 H 4.312215 3.438715 2.134384 2.496931 1.101491 7 C 3.995216 2.896647 2.487393 3.494998 1.481818 8 H 4.751488 3.678365 3.204958 4.127409 2.121652 9 H 4.760071 3.688548 3.214655 4.134705 2.121395 10 C 3.494997 2.487392 2.896645 3.995214 2.546235 11 H 4.134866 3.214840 3.688853 4.760438 3.296640 12 H 4.127247 3.204771 3.678056 4.751119 3.292444 13 C 2.137964 1.342302 2.425186 3.392363 2.817541 14 H 2.496932 2.134384 3.438716 4.312217 3.918917 15 H 4.309543 4.150805 4.606955 5.036291 5.008687 16 C 4.494153 4.069530 4.302651 4.849266 4.420127 17 C 4.849857 4.302969 4.069514 4.494077 3.966966 18 H 5.037327 4.607530 4.150814 4.309537 4.160315 19 C 5.558403 4.767092 4.408361 5.029735 3.844126 20 O 6.353086 5.481629 4.859528 5.424196 4.029366 21 O 5.643762 4.822457 4.822639 5.643969 4.276203 22 C 5.029287 4.408051 4.766926 5.558049 4.602552 23 O 5.423292 4.858962 5.481375 6.352572 5.362568 6 7 8 9 10 6 H 0.000000 7 C 2.190754 0.000000 8 H 2.511956 1.128198 0.000000 9 H 2.500624 1.125007 1.803919 0.000000 10 C 3.526867 1.521727 2.167212 2.168917 0.000000 11 H 4.194980 2.168908 2.887492 2.259632 1.125004 12 H 4.195819 2.167226 2.250078 2.887789 1.128201 13 C 3.918917 2.546235 3.292707 3.296375 1.481817 14 H 5.020204 3.526865 4.196114 4.194678 2.190754 15 H 5.706717 5.067300 4.842402 6.184058 4.634284 16 C 5.043407 4.345937 3.947470 5.446436 4.102867 17 C 4.320195 4.102766 3.541855 5.158804 4.345610 18 H 4.325150 4.633869 4.151093 5.656806 5.066942 19 C 4.079318 3.575984 2.687953 4.476394 4.030448 20 O 3.961251 3.771993 2.741964 4.452597 4.581115 21 O 4.756770 3.558999 2.717041 4.413058 3.558436 22 C 5.296693 4.031196 3.513593 5.017933 3.576016 23 O 6.164513 4.582184 4.186437 5.465818 3.772329 11 12 13 14 15 11 H 0.000000 12 H 1.803915 0.000000 13 C 2.121415 2.121633 0.000000 14 H 2.500486 2.512099 1.101492 0.000000 15 H 5.657223 4.151383 4.160849 4.326111 0.000000 16 C 5.158810 3.541662 3.967225 4.320671 1.090463 17 C 5.445999 3.946619 4.420325 5.043780 2.216530 18 H 6.183643 4.841522 5.009070 5.707384 2.760713 19 C 5.016927 3.512133 4.602308 5.296381 3.379516 20 O 5.464401 4.184613 5.362188 6.163998 4.566082 21 O 4.412139 2.715807 4.275713 4.756035 3.383402 22 C 4.476185 2.687732 3.843912 4.078996 2.268139 23 O 4.452678 2.742425 4.029021 3.960632 2.929323 16 17 18 19 20 16 C 0.000000 17 C 1.348889 0.000000 18 H 2.216530 1.090463 0.000000 19 C 2.303919 1.497080 2.268139 0.000000 20 O 3.505489 2.508825 2.929322 1.216936 0.000000 21 O 2.356473 2.356472 3.383401 1.409903 2.239896 22 C 1.497080 2.303918 3.379516 2.273570 3.403574 23 O 2.508825 3.505489 4.566081 3.403573 4.443841 21 22 23 21 O 0.000000 22 C 1.409905 0.000000 23 O 2.239896 1.216935 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): 1.0949416 0.6226945 0.5334278 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 444.2767772965 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= 0.000239 0.000000 -0.000103 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) = -0.948393509167E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-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=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=8.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.59D-08 Max=6.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.34D-08 Max=9.65D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.15D-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 1 -0.000025498 -0.000003043 0.000028609 2 6 -0.000259964 0.000010569 0.000176227 3 6 -0.000259699 -0.000010678 0.000176144 4 1 -0.000025477 0.000002996 0.000028568 5 6 -0.000140644 0.000015510 0.000066261 6 1 -0.000010940 0.000001108 0.000005680 7 6 0.000001377 -0.000006945 -0.000036913 8 1 -0.000011067 0.000002070 -0.000013882 9 1 0.000015041 0.000002229 -0.000008629 10 6 0.000001246 0.000007193 -0.000036954 11 1 0.000015051 -0.000002224 -0.000008665 12 1 -0.000011132 -0.000002031 -0.000013902 13 6 -0.000141025 -0.000015444 0.000066476 14 1 -0.000010999 -0.000001102 0.000005715 15 1 0.000067528 -0.000016132 0.000006068 16 6 0.000467078 0.000014108 -0.000138473 17 6 0.000467001 -0.000014152 -0.000138453 18 1 0.000067508 0.000016111 0.000006054 19 6 0.000079457 0.000003021 -0.000059986 20 8 -0.000082648 0.000035903 -0.000010221 21 8 -0.000199508 -0.000000024 -0.000029482 22 6 0.000079593 -0.000003114 -0.000060006 23 8 -0.000082281 -0.000035930 -0.000010239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467078 RMS 0.000108699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 127 Maximum DWI gradient std dev = 0.037579327 at pt 143 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 15.38780 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.309407 1.232207 -1.222513 2 6 0 -2.734465 0.724631 -0.434002 3 6 0 -2.734729 -0.723348 -0.434712 4 1 0 -3.309774 -1.229941 -1.223779 5 6 0 -2.066827 -1.408707 0.506540 6 1 0 -2.069013 -2.510044 0.524491 7 6 0 -1.283678 -0.761475 1.585206 8 1 0 -0.218652 -1.125967 1.509574 9 1 0 -1.675799 -1.130634 2.572936 10 6 0 -1.283134 0.760248 1.585759 11 1 0 -1.674594 1.128958 2.573916 12 1 0 -0.217879 1.124050 1.509969 13 6 0 -2.066218 1.408824 0.507853 14 1 0 -2.067985 2.510144 0.526874 15 1 0 0.853372 1.380439 -2.504518 16 6 0 1.158044 0.674482 -1.731266 17 6 0 1.157988 -0.674406 -1.731294 18 1 0 0.853260 -1.380305 -2.504577 19 6 0 1.669077 -1.136800 -0.402296 20 8 0 1.863609 -2.221945 0.113006 21 8 0 1.969026 -0.000041 0.375929 22 6 0 1.669175 1.136778 -0.402251 23 8 0 1.863809 2.221884 0.113094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099973 0.000000 3 C 2.185195 1.447979 0.000000 4 H 2.462148 2.185195 1.099973 0.000000 5 C 3.392352 2.425178 1.342298 2.137961 0.000000 6 H 4.312197 3.438700 2.134369 2.496918 1.101486 7 C 3.995202 2.896636 2.487383 3.494986 1.481807 8 H 4.751636 3.678521 3.205151 4.127598 2.121738 9 H 4.759951 3.688423 3.214524 4.134584 2.121373 10 C 3.494985 2.487381 2.896634 3.995200 2.546224 11 H 4.134749 3.214713 3.688734 4.760326 3.296609 12 H 4.127432 3.204959 3.678205 4.751259 3.292466 13 C 2.137961 1.342298 2.425178 3.392353 2.817531 14 H 2.496919 2.134370 3.438700 4.312199 3.918904 15 H 4.358237 4.194007 4.645910 5.078007 5.037198 16 C 4.530783 4.103295 4.334589 4.883212 4.443787 17 C 4.883815 4.334912 4.103263 4.530683 3.993311 18 H 5.079045 4.646483 4.193996 4.358200 4.194585 19 C 5.574069 4.780911 4.423290 5.047025 3.854464 20 O 6.361986 5.488516 4.867289 5.434607 4.032934 21 O 5.651133 4.827418 4.827590 5.651323 4.276624 22 C 5.046604 4.422999 4.780742 5.573706 4.611194 23 O 5.433734 4.866745 5.488264 6.361469 5.365249 6 7 8 9 10 6 H 0.000000 7 C 2.190745 0.000000 8 H 2.511950 1.128208 0.000000 9 H 2.500703 1.125010 1.803895 0.000000 10 C 3.526855 1.521724 2.167194 2.168904 0.000000 11 H 4.195002 2.168894 2.887434 2.259593 1.125008 12 H 4.195772 2.167208 2.250017 2.887738 1.128212 13 C 3.918904 2.546224 3.292735 3.296338 1.481807 14 H 5.020189 3.526854 4.196073 4.194693 2.190745 15 H 5.731587 5.087300 4.852241 6.203446 4.656142 16 C 5.063945 4.361533 3.954738 5.460336 4.119387 17 C 4.344154 4.119283 3.549968 5.173480 4.361209 18 H 4.357894 4.655726 4.162582 5.677994 5.086943 19 C 4.088771 3.579077 2.686798 4.476633 4.033199 20 O 3.964573 3.769053 2.736308 4.446305 4.578697 21 O 4.756884 3.552776 2.709021 4.403389 3.552220 22 C 5.303981 4.033942 3.512688 5.018142 3.579117 23 O 6.166643 4.579763 4.182692 5.460681 3.769399 11 12 13 14 15 11 H 0.000000 12 H 1.803892 0.000000 13 C 2.121393 2.121718 0.000000 14 H 2.500562 2.512096 1.101486 0.000000 15 H 5.678410 4.162862 4.195138 4.358887 0.000000 16 C 5.173487 3.549771 3.993591 4.344665 1.090468 17 C 5.459897 3.953889 4.443999 5.064344 2.216541 18 H 6.203026 4.851361 5.037591 5.732274 2.760744 19 C 5.017133 3.511239 4.610964 5.303695 3.379527 20 O 5.459259 4.180883 5.364879 6.166148 4.566091 21 O 4.402471 2.707800 4.276154 4.756182 3.383398 22 C 4.476429 2.686581 3.854277 4.088492 2.268135 23 O 4.446395 2.736773 4.032619 3.964003 2.929318 16 17 18 19 20 16 C 0.000000 17 C 1.348888 0.000000 18 H 2.216541 1.090467 0.000000 19 C 2.303922 1.497082 2.268135 0.000000 20 O 3.505489 2.508829 2.929317 1.216930 0.000000 21 O 2.356468 2.356467 3.383397 1.409902 2.239889 22 C 1.497082 2.303922 3.379527 2.273578 3.403574 23 O 2.508829 3.505488 4.566090 3.403573 4.443830 21 22 23 21 O 0.000000 22 C 1.409905 0.000000 23 O 2.239889 1.216930 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): 1.0950070 0.6198886 0.5313534 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 444.0287508721 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= 0.000248 0.000000 -0.000100 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) = -0.949096698217E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=9.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.31D-07 Max=4.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.56D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.33D-08 Max=9.42D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.12D-09 Max=2.14D-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 1 -0.000023193 -0.000003072 0.000027494 2 6 -0.000240674 0.000010681 0.000166593 3 6 -0.000240409 -0.000010794 0.000166519 4 1 -0.000023176 0.000003024 0.000027458 5 6 -0.000130342 0.000015658 0.000061365 6 1 -0.000010100 0.000001121 0.000005276 7 6 0.000002008 -0.000006963 -0.000035957 8 1 -0.000011074 0.000002058 -0.000012977 9 1 0.000014379 0.000002235 -0.000008950 10 6 0.000001847 0.000007222 -0.000035986 11 1 0.000014381 -0.000002231 -0.000008978 12 1 -0.000011137 -0.000002014 -0.000012992 13 6 -0.000130717 -0.000015583 0.000061576 14 1 -0.000010157 -0.000001113 0.000005311 15 1 0.000064040 -0.000016287 0.000008446 16 6 0.000439784 0.000014256 -0.000122105 17 6 0.000439729 -0.000014303 -0.000122092 18 1 0.000064025 0.000016266 0.000008432 19 6 0.000072749 0.000002706 -0.000057405 20 8 -0.000081850 0.000036531 -0.000013303 21 8 -0.000191473 -0.000000024 -0.000037008 22 6 0.000072874 -0.000002812 -0.000057408 23 8 -0.000081515 -0.000036562 -0.000013308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439784 RMS 0.000101993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 7 Maximum DWI gradient std dev = 0.040538976 at pt 142 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 15.65313 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.325244 1.232197 -1.212184 2 6 0 -2.745822 0.724627 -0.426960 3 6 0 -2.746075 -0.723347 -0.427674 4 1 0 -3.325592 -1.229940 -1.213459 5 6 0 -2.072584 -1.408701 0.509585 6 1 0 -2.074456 -2.510035 0.527390 7 6 0 -1.283382 -0.761469 1.583817 8 1 0 -0.218767 -1.125927 1.502330 9 1 0 -1.669981 -1.130613 2.573731 10 6 0 -1.282846 0.760252 1.584368 11 1 0 -1.668779 1.128938 2.574710 12 1 0 -0.218009 1.124036 1.502717 13 6 0 -2.071995 1.408820 0.510905 14 1 0 -2.073465 2.510138 0.529785 15 1 0 0.881834 1.380453 -2.515930 16 6 0 1.177284 0.674480 -1.739114 17 6 0 1.177225 -0.674406 -1.739142 18 1 0 0.881716 -1.380321 -2.515988 19 6 0 1.672662 -1.136806 -0.404230 20 8 0 1.861055 -2.221942 0.113356 21 8 0 1.963499 -0.000042 0.377440 22 6 0 1.672765 1.136781 -0.404185 23 8 0 1.861267 2.221878 0.113443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099970 0.000000 3 C 2.185188 1.447975 0.000000 4 H 2.462138 2.185188 1.099970 0.000000 5 C 3.392343 2.425171 1.342295 2.137958 0.000000 6 H 4.312179 3.438685 2.134355 2.496906 1.101480 7 C 3.995187 2.896625 2.487372 3.494973 1.481797 8 H 4.751793 3.678684 3.205351 4.127795 2.121825 9 H 4.759823 3.688292 3.214386 4.134455 2.121348 10 C 3.494972 2.487371 2.896623 3.995186 2.546213 11 H 4.134623 3.214578 3.688609 4.760206 3.296575 12 H 4.127626 3.205156 3.678363 4.751409 3.292494 13 C 2.137958 1.342295 2.425171 3.392343 2.817522 14 H 2.496906 2.134356 3.438686 4.312181 3.918891 15 H 4.406953 4.237192 4.684924 5.119864 5.065739 16 C 4.567435 4.137031 4.366525 4.917216 4.467431 17 C 4.917830 4.366855 4.136983 4.567310 4.019605 18 H 5.120905 4.685497 4.237162 4.406885 4.228805 19 C 5.589635 4.794627 4.438100 5.064194 3.864693 20 O 6.370701 5.495228 4.874848 5.444796 4.036320 21 O 5.658279 4.832174 4.832335 5.658452 4.276885 22 C 5.063799 4.437827 4.794453 5.589263 4.619751 23 O 5.443955 4.874327 5.494975 6.370181 5.367794 6 7 8 9 10 6 H 0.000000 7 C 2.190736 0.000000 8 H 2.511941 1.128218 0.000000 9 H 2.500784 1.125014 1.803869 0.000000 10 C 3.526844 1.521720 2.167178 2.168889 0.000000 11 H 4.195023 2.168879 2.887377 2.259551 1.125011 12 H 4.195728 2.167193 2.249962 2.887687 1.128221 13 C 3.918891 2.546213 3.292767 3.296299 1.481797 14 H 5.020174 3.526843 4.196035 4.194708 2.190736 15 H 5.756504 5.107241 4.862065 6.222689 4.677920 16 C 5.084485 4.377065 3.961993 5.474113 4.135835 17 C 4.368081 4.135726 3.558062 5.188023 4.376747 18 H 4.390599 4.677502 4.174046 5.699013 5.106888 19 C 4.098118 3.582095 2.685627 4.476779 4.035886 20 O 3.967704 3.765996 2.730597 4.439894 4.576185 21 O 4.756851 3.546456 2.700977 4.393638 3.545909 22 C 5.311193 4.036621 3.511772 5.018268 3.582144 23 O 6.168652 4.577245 4.178916 5.455449 3.766353 11 12 13 14 15 11 H 0.000000 12 H 1.803865 0.000000 13 C 2.121370 2.121805 0.000000 14 H 2.500640 2.512089 1.101480 0.000000 15 H 5.699430 4.174317 4.229378 4.391624 0.000000 16 C 5.188033 3.557866 4.019907 4.368628 1.090473 17 C 5.473675 3.961151 4.467659 5.084913 2.216552 18 H 6.222267 4.861191 5.066142 5.757213 2.760774 19 C 5.017260 3.510339 4.619538 5.310936 3.379538 20 O 5.454025 4.177127 5.367435 6.168179 4.566099 21 O 4.392725 2.699773 4.276437 4.756184 3.383394 22 C 4.476583 2.685416 3.864534 4.097883 2.268130 23 O 4.439998 2.731066 4.036035 3.967184 2.929314 16 17 18 19 20 16 C 0.000000 17 C 1.348887 0.000000 18 H 2.216551 1.090472 0.000000 19 C 2.303925 1.497084 2.268131 0.000000 20 O 3.505488 2.508832 2.929314 1.216925 0.000000 21 O 2.356463 2.356462 3.383393 1.409902 2.239882 22 C 1.497084 2.303925 3.379537 2.273587 3.403575 23 O 2.508832 3.505488 4.566099 3.403573 4.443819 21 22 23 21 O 0.000000 22 C 1.409904 0.000000 23 O 2.239882 1.216925 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): 1.0951368 0.6171253 0.5292928 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 443.7862719432 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= 0.000256 0.000000 -0.000095 Rot= 1.000000 0.000000 -0.000011 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) = -0.949754692908E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=9.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.29D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.53D-08 Max=6.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.32D-08 Max=9.18D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000021057 -0.000003070 0.000026329 2 6 -0.000222657 0.000010684 0.000157301 3 6 -0.000222407 -0.000010800 0.000157243 4 1 -0.000021039 0.000003023 0.000026293 5 6 -0.000121108 0.000015649 0.000057118 6 1 -0.000009348 0.000001123 0.000004919 7 6 0.000001665 -0.000006921 -0.000034294 8 1 -0.000011060 0.000002031 -0.000012030 9 1 0.000013599 0.000002225 -0.000009111 10 6 0.000001489 0.000007186 -0.000034308 11 1 0.000013592 -0.000002216 -0.000009134 12 1 -0.000011116 -0.000001983 -0.000012038 13 6 -0.000121485 -0.000015567 0.000057325 14 1 -0.000009404 -0.000001114 0.000004951 15 1 0.000060751 -0.000016431 0.000010642 16 6 0.000414334 0.000014396 -0.000107135 17 6 0.000414275 -0.000014450 -0.000107126 18 1 0.000060737 0.000016413 0.000010629 19 6 0.000066877 0.000002430 -0.000055198 20 8 -0.000080346 0.000037110 -0.000016495 21 8 -0.000183230 -0.000000031 -0.000044206 22 6 0.000066985 -0.000002535 -0.000055198 23 8 -0.000080044 -0.000037151 -0.000016479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414334 RMS 0.000095768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 7 Maximum DWI gradient std dev = 0.043592088 at pt 286 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 15.91846 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.340945 1.232187 -1.201821 2 6 0 -2.757083 0.724623 -0.419893 3 6 0 -2.757325 -0.723347 -0.420612 4 1 0 -3.341272 -1.229940 -1.203105 5 6 0 -2.078292 -1.408695 0.512640 6 1 0 -2.079847 -2.510027 0.530291 7 6 0 -1.283101 -0.761461 1.582430 8 1 0 -0.218927 -1.125888 1.495134 9 1 0 -1.664203 -1.130590 2.574483 10 6 0 -1.282573 0.760256 1.582982 11 1 0 -1.663008 1.128916 2.575463 12 1 0 -0.218184 1.124026 1.495514 13 6 0 -2.077724 1.408817 0.513967 14 1 0 -2.078894 2.510132 0.532700 15 1 0 0.910470 1.380466 -2.527104 16 6 0 1.196619 0.674479 -1.746821 17 6 0 1.196558 -0.674407 -1.746849 18 1 0 0.910346 -1.380336 -2.527162 19 6 0 1.676208 -1.136812 -0.406184 20 8 0 1.858390 -2.221938 0.113629 21 8 0 1.957879 -0.000044 0.378829 22 6 0 1.676317 1.136784 -0.406139 23 8 0 1.858612 2.221870 0.113716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099967 0.000000 3 C 2.185181 1.447971 0.000000 4 H 2.462128 2.185181 1.099967 0.000000 5 C 3.392333 2.425164 1.342291 2.137955 0.000000 6 H 4.312162 3.438671 2.134342 2.496893 1.101474 7 C 3.995173 2.896614 2.487361 3.494960 1.481787 8 H 4.751956 3.678853 3.205555 4.127997 2.121913 9 H 4.759690 3.688156 3.214242 4.134320 2.121322 10 C 3.494959 2.487360 2.896612 3.995172 2.546203 11 H 4.134490 3.214438 3.688478 4.760078 3.296538 12 H 4.127826 3.205358 3.678527 4.751566 3.292525 13 C 2.137955 1.342291 2.425164 3.392334 2.817512 14 H 2.496894 2.134342 3.438671 4.312164 3.918878 15 H 4.455658 4.280352 4.723987 5.161831 5.094326 16 C 4.604080 4.170733 4.398456 4.951251 4.491082 17 C 4.951877 4.398792 4.170670 4.603930 4.045876 18 H 5.162875 4.724560 4.280303 4.455558 4.262999 19 C 5.605089 4.808243 4.452794 5.081226 3.874846 20 O 6.379222 5.501769 4.882214 5.454753 4.039560 21 O 5.665191 4.836732 4.836881 5.665348 4.277018 22 C 5.080859 4.452539 4.808064 5.604706 4.628251 23 O 5.453944 4.881714 5.501517 6.378699 5.370229 6 7 8 9 10 6 H 0.000000 7 C 2.190727 0.000000 8 H 2.511929 1.128226 0.000000 9 H 2.500866 1.125017 1.803841 0.000000 10 C 3.526833 1.521717 2.167164 2.168874 0.000000 11 H 4.195043 2.168863 2.887321 2.259506 1.125015 12 H 4.195687 2.167179 2.249915 2.887635 1.128230 13 C 3.918878 2.546203 3.292803 3.296258 1.481786 14 H 5.020159 3.526832 4.195998 4.194723 2.190727 15 H 5.781487 5.127170 4.871934 6.241837 4.699670 16 C 5.105051 4.392590 3.969303 5.487827 4.152269 17 C 4.392003 4.152154 3.566214 5.202496 4.392280 18 H 4.423287 4.699251 4.185554 5.719918 5.126822 19 C 4.107390 3.585106 2.684523 4.476915 4.038568 20 O 3.970682 3.762889 2.724909 4.433454 4.573634 21 O 4.756699 3.540108 2.692981 4.383893 3.539572 22 C 5.318354 4.039294 3.510908 5.018383 3.585165 23 O 6.170563 4.574686 4.175161 5.450192 3.763257 11 12 13 14 15 11 H 0.000000 12 H 1.803837 0.000000 13 C 2.121344 2.121893 0.000000 14 H 2.500720 2.512079 1.101475 0.000000 15 H 5.720337 4.185819 4.263592 4.424346 0.000000 16 C 5.202510 3.566020 4.046200 4.392587 1.090477 17 C 5.487392 3.968473 4.491328 5.105508 2.216562 18 H 6.241416 4.871071 5.094742 5.782218 2.760802 19 C 5.017380 3.509497 4.628057 5.318129 3.379548 20 O 5.448770 4.173398 5.369884 6.170115 4.566108 21 O 4.382987 2.691798 4.276593 4.756070 3.383389 22 C 4.476729 2.684322 3.874715 4.107202 2.268126 23 O 4.433571 2.725383 4.039306 3.970214 2.929311 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 H 2.216562 1.090477 0.000000 19 C 2.303929 1.497085 2.268126 0.000000 20 O 3.505488 2.508835 2.929310 1.216920 0.000000 21 O 2.356456 2.356455 3.383388 1.409902 2.239875 22 C 1.497085 2.303928 3.379547 2.273596 3.403575 23 O 2.508835 3.505487 4.566107 3.403573 4.443809 21 22 23 21 O 0.000000 22 C 1.409904 0.000000 23 O 2.239876 1.216920 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): 1.0953275 0.6143950 0.5272403 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 443.5481514324 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= 0.000261 0.000000 -0.000089 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) = -0.950370553666E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-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=1.25D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=9.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.50D-08 Max=6.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.32D-08 Max=9.06D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.09D-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 1 -0.000019081 -0.000003042 0.000025117 2 6 -0.000205857 0.000010595 0.000148335 3 6 -0.000205606 -0.000010715 0.000148281 4 1 -0.000019065 0.000002994 0.000025084 5 6 -0.000112858 0.000015504 0.000053441 6 1 -0.000008689 0.000001114 0.000004613 7 6 0.000000605 -0.000006818 -0.000032081 8 1 -0.000011005 0.000001988 -0.000011069 9 1 0.000012738 0.000002195 -0.000009129 10 6 0.000000418 0.000007094 -0.000032089 11 1 0.000012724 -0.000002183 -0.000009145 12 1 -0.000011058 -0.000001938 -0.000011074 13 6 -0.000113226 -0.000015414 0.000053637 14 1 -0.000008745 -0.000001105 0.000004645 15 1 0.000057634 -0.000016568 0.000012673 16 6 0.000390548 0.000014529 -0.000093433 17 6 0.000390492 -0.000014586 -0.000093427 18 1 0.000057619 0.000016549 0.000012660 19 6 0.000061736 0.000002173 -0.000053320 20 8 -0.000078251 0.000037652 -0.000019706 21 8 -0.000174920 -0.000000040 -0.000051027 22 6 0.000061832 -0.000002274 -0.000053322 23 8 -0.000077984 -0.000037706 -0.000019665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390548 RMS 0.000089988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 27 Maximum DWI gradient std dev = 0.046781273 at pt 285 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 16.18379 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.356481 1.232177 -1.191447 2 6 0 -2.768239 0.724620 -0.412809 3 6 0 -2.768468 -0.723347 -0.413533 4 1 0 -3.356786 -1.229940 -1.192740 5 6 0 -2.083967 -1.408688 0.515716 6 1 0 -2.085204 -2.510018 0.533208 7 6 0 -1.282871 -0.761453 1.581076 8 1 0 -0.219166 -1.125852 1.488035 9 1 0 -1.658525 -1.130565 2.575215 10 6 0 -1.282353 0.760261 1.581628 11 1 0 -1.657338 1.128893 2.576195 12 1 0 -0.218442 1.124022 1.488411 13 6 0 -2.083421 1.408815 0.517050 14 1 0 -2.084291 2.510127 0.535631 15 1 0 0.939282 1.380479 -2.538041 16 6 0 1.216055 0.674477 -1.754390 17 6 0 1.215991 -0.674408 -1.754418 18 1 0 0.939151 -1.380350 -2.538100 19 6 0 1.679729 -1.136818 -0.408167 20 8 0 1.855632 -2.221935 0.113813 21 8 0 1.952183 -0.000046 0.380086 22 6 0 1.679842 1.136787 -0.408122 23 8 0 1.855863 2.221863 0.113901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099963 0.000000 3 C 2.185174 1.447967 0.000000 4 H 2.462118 2.185174 1.099963 0.000000 5 C 3.392324 2.425158 1.342288 2.137953 0.000000 6 H 4.312145 3.438657 2.134328 2.496881 1.101469 7 C 3.995159 2.896603 2.487351 3.494948 1.481776 8 H 4.752122 3.679025 3.205762 4.128202 2.122000 9 H 4.759553 3.688017 3.214096 4.134181 2.121295 10 C 3.494947 2.487349 2.896601 3.995158 2.546192 11 H 4.134354 3.214294 3.688344 4.759947 3.296500 12 H 4.128029 3.205562 3.678695 4.751727 3.292558 13 C 2.137953 1.342288 2.425158 3.392325 2.817504 14 H 2.496882 2.134329 3.438657 4.312147 3.918866 15 H 4.504318 4.323479 4.763090 5.203876 5.122979 16 C 4.640692 4.204397 4.430377 4.985292 4.514765 17 C 4.985930 4.430720 4.204317 4.640516 4.072149 18 H 5.204923 4.763664 4.323411 4.504187 4.297190 19 C 5.620415 4.821762 4.467375 5.098108 3.884955 20 O 6.387543 5.508148 4.889392 5.464470 4.042689 21 O 5.671860 4.841095 4.841233 5.671999 4.277052 22 C 5.097769 4.467139 4.821576 5.620022 4.636721 23 O 5.463693 4.888914 5.507893 6.387016 5.372580 6 7 8 9 10 6 H 0.000000 7 C 2.190718 0.000000 8 H 2.511913 1.128234 0.000000 9 H 2.500948 1.125021 1.803812 0.000000 10 C 3.526822 1.521714 2.167152 2.168858 0.000000 11 H 4.195062 2.168847 2.887266 2.259459 1.125019 12 H 4.195647 2.167167 2.249874 2.887585 1.128237 13 C 3.918866 2.546192 3.292840 3.296215 1.481776 14 H 5.020145 3.526821 4.195963 4.194737 2.190718 15 H 5.806552 5.147132 4.881904 6.260937 4.721442 16 C 5.125664 4.408159 3.976728 5.501534 4.168744 17 C 4.415947 4.168622 3.574490 5.216958 4.407857 18 H 4.455986 4.721020 4.197170 5.740759 5.146791 19 C 4.116623 3.588173 2.683562 4.477114 4.041302 20 O 3.973546 3.759796 2.719315 4.427063 4.571097 21 O 4.756458 3.533793 2.685097 4.374229 3.533270 22 C 5.325491 4.042016 3.510154 5.018554 3.588242 23 O 6.172400 4.572137 4.171473 5.444977 3.760174 11 12 13 14 15 11 H 0.000000 12 H 1.803807 0.000000 13 C 2.121317 2.121979 0.000000 14 H 2.500800 2.512065 1.101469 0.000000 15 H 5.741180 4.197429 4.297803 4.457080 0.000000 16 C 5.216977 3.574301 4.072497 4.416570 1.090482 17 C 5.501103 3.975913 4.515031 5.126154 2.216573 18 H 6.260517 4.881054 5.123409 5.807309 2.760829 19 C 5.017557 3.508768 4.636547 5.325299 3.379558 20 O 5.443559 4.169739 5.372251 6.171980 4.566115 21 O 4.373333 2.683938 4.276651 4.755869 3.383384 22 C 4.476939 2.683371 3.884854 4.116483 2.268121 23 O 4.427196 2.719793 4.042467 3.973131 2.929308 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 H 2.216572 1.090482 0.000000 19 C 2.303932 1.497086 2.268122 0.000000 20 O 3.505488 2.508837 2.929307 1.216915 0.000000 21 O 2.356449 2.356448 3.383382 1.409902 2.239869 22 C 1.497086 2.303931 3.379557 2.273605 3.403576 23 O 2.508837 3.505487 4.566115 3.403574 4.443798 21 22 23 21 O 0.000000 22 C 1.409904 0.000000 23 O 2.239869 1.216915 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): 1.0955756 0.6116894 0.5251908 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 443.3132950654 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= 0.000265 0.000000 -0.000082 Rot= 1.000000 0.000000 -0.000009 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) = -0.950947112376E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-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=1.26D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=9.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.25D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.48D-08 Max=6.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.31D-08 Max=9.06D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=2.06D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000017268 -0.000002986 0.000023873 2 6 -0.000190249 0.000010401 0.000139685 3 6 -0.000189995 -0.000010521 0.000139638 4 1 -0.000017253 0.000002938 0.000023842 5 6 -0.000105428 0.000015226 0.000050246 6 1 -0.000008102 0.000001095 0.000004345 7 6 -0.000000940 -0.000006668 -0.000029486 8 1 -0.000010906 0.000001936 -0.000010117 9 1 0.000011829 0.000002147 -0.000009026 10 6 -0.000001137 0.000006952 -0.000029490 11 1 0.000011812 -0.000002132 -0.000009039 12 1 -0.000010956 -0.000001884 -0.000010120 13 6 -0.000105782 -0.000015129 0.000050431 14 1 -0.000008156 -0.000001085 0.000004376 15 1 0.000054674 -0.000016693 0.000014549 16 6 0.000368278 0.000014653 -0.000080862 17 6 0.000368228 -0.000014709 -0.000080863 18 1 0.000054662 0.000016674 0.000014535 19 6 0.000057206 0.000001954 -0.000051703 20 8 -0.000075704 0.000038136 -0.000022870 21 8 -0.000166631 -0.000000042 -0.000057436 22 6 0.000057292 -0.000002061 -0.000051691 23 8 -0.000075473 -0.000038201 -0.000022815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368278 RMS 0.000084619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 31 Maximum DWI gradient std dev = 0.050094698 at pt 285 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 16.44913 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.371829 1.232166 -1.181082 2 6 0 -2.779282 0.724616 -0.405716 3 6 0 -2.779498 -0.723348 -0.406444 4 1 0 -3.372113 -1.229941 -1.182384 5 6 0 -2.089622 -1.408682 0.518821 6 1 0 -2.090544 -2.510009 0.536152 7 6 0 -1.282726 -0.761444 1.579779 8 1 0 -0.219515 -1.125816 1.481076 9 1 0 -1.652995 -1.130540 2.575947 10 6 0 -1.282219 0.760266 1.580332 11 1 0 -1.651818 1.128871 2.576927 12 1 0 -0.218810 1.124020 1.481447 13 6 0 -2.089099 1.408813 0.520162 14 1 0 -2.089673 2.510122 0.538588 15 1 0 0.968270 1.380490 -2.548743 16 6 0 1.235597 0.674476 -1.761825 17 6 0 1.235530 -0.674410 -1.761854 18 1 0 0.968134 -1.380363 -2.548803 19 6 0 1.683234 -1.136825 -0.410188 20 8 0 1.852795 -2.221932 0.113896 21 8 0 1.946421 -0.000049 0.381201 22 6 0 1.683352 1.136789 -0.410141 23 8 0 1.853036 2.221855 0.113986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099960 0.000000 3 C 2.185167 1.447964 0.000000 4 H 2.462108 2.185167 1.099960 0.000000 5 C 3.392315 2.425151 1.342285 2.137950 0.000000 6 H 4.312129 3.438644 2.134315 2.496869 1.101464 7 C 3.995145 2.896592 2.487340 3.494935 1.481766 8 H 4.752288 3.679197 3.205967 4.128405 2.122085 9 H 4.759415 3.687878 3.213949 4.134041 2.121267 10 C 3.494934 2.487339 2.896590 3.995144 2.546182 11 H 4.134215 3.214150 3.688208 4.759814 3.296460 12 H 4.128230 3.205764 3.678862 4.751889 3.292593 13 C 2.137950 1.342285 2.425151 3.392316 2.817495 14 H 2.496870 2.134316 3.438644 4.312130 3.918854 15 H 4.552906 4.366563 4.802223 5.245971 5.151712 16 C 4.677249 4.238018 4.462282 5.019317 4.538499 17 C 5.019968 4.462633 4.237922 4.677047 4.098447 18 H 5.247023 4.802799 4.366477 4.552743 4.331396 19 C 5.635606 4.835186 4.481848 5.114830 3.895049 20 O 6.395659 5.514370 4.896392 5.473943 4.045738 21 O 5.678279 4.845270 4.845395 5.678400 4.277011 22 C 5.114519 4.481630 4.834993 5.635202 4.645183 23 O 5.473198 4.895935 5.514113 6.395127 5.374871 6 7 8 9 10 6 H 0.000000 7 C 2.190709 0.000000 8 H 2.511896 1.128240 0.000000 9 H 2.501029 1.125025 1.803782 0.000000 10 C 3.526812 1.521711 2.167141 2.168841 0.000000 11 H 4.195079 2.168831 2.887213 2.259411 1.125023 12 H 4.195610 2.167156 2.249837 2.887535 1.128244 13 C 3.918854 2.546182 3.292878 3.296172 1.481765 14 H 5.020131 3.526810 4.195929 4.194751 2.190709 15 H 5.831715 5.167162 4.892019 6.280028 4.743273 16 C 5.146344 4.423814 3.984320 5.515280 4.185304 17 C 4.439935 4.185176 3.582948 5.231457 4.423523 18 H 4.488714 4.742849 4.208946 5.761579 5.166830 19 C 4.125844 3.591350 2.682807 4.477439 4.044136 20 O 3.976332 3.756771 2.713876 4.420791 4.568616 21 O 4.756153 3.527563 2.677378 4.364712 3.527053 22 C 5.332626 4.044835 3.509557 5.018836 3.591429 23 O 6.174187 4.569642 4.167890 5.439858 3.757158 11 12 13 14 15 11 H 0.000000 12 H 1.803778 0.000000 13 C 2.121289 2.122065 0.000000 14 H 2.500880 2.512049 1.101464 0.000000 15 H 5.762003 4.209200 4.332030 4.489844 0.000000 16 C 5.231483 3.582764 4.098819 4.440599 1.090487 17 C 5.514854 3.983523 4.538785 5.146868 2.216582 18 H 6.279611 4.891185 5.152157 5.832499 2.760854 19 C 5.017849 3.508201 4.645032 5.332469 3.379567 20 O 5.438448 4.166190 5.374559 6.173796 4.566123 21 O 4.363828 2.676246 4.276637 4.755606 3.383378 22 C 4.477276 2.682627 3.894978 4.125755 2.268117 23 O 4.420939 2.714357 4.045547 3.975971 2.929306 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 H 2.216582 1.090487 0.000000 19 C 2.303934 1.497086 2.268117 0.000000 20 O 3.505487 2.508840 2.929305 1.216910 0.000000 21 O 2.356441 2.356440 3.383377 1.409902 2.239862 22 C 1.497086 2.303934 3.379566 2.273614 3.403576 23 O 2.508840 3.505486 4.566122 3.403575 4.443787 21 22 23 21 O 0.000000 22 C 1.409904 0.000000 23 O 2.239862 1.216910 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): 1.0958784 0.6090009 0.5231399 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 443.0807634542 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= 0.000268 0.000000 -0.000074 Rot= 1.000000 0.000000 -0.000007 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) = -0.951487005241E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=1.27D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=9.07D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.24D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.45D-08 Max=6.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.30D-08 Max=9.06D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.09D-09 Max=2.03D-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 1 -0.000015616 -0.000002911 0.000022615 2 6 -0.000175777 0.000010135 0.000131375 3 6 -0.000175533 -0.000010256 0.000131337 4 1 -0.000015602 0.000002863 0.000022585 5 6 -0.000098687 0.000014838 0.000047436 6 1 -0.000007576 0.000001069 0.000004109 7 6 -0.000002748 -0.000006478 -0.000026686 8 1 -0.000010762 0.000001874 -0.000009193 9 1 0.000010905 0.000002087 -0.000008831 10 6 -0.000002942 0.000006772 -0.000026691 11 1 0.000010885 -0.000002070 -0.000008840 12 1 -0.000010809 -0.000001822 -0.000009195 13 6 -0.000099038 -0.000014737 0.000047615 14 1 -0.000007629 -0.000001058 0.000004139 15 1 0.000051863 -0.000016808 0.000016283 16 6 0.000347384 0.000014765 -0.000069315 17 6 0.000347337 -0.000014823 -0.000069318 18 1 0.000051853 0.000016791 0.000016270 19 6 0.000053174 0.000001759 -0.000050283 20 8 -0.000072834 0.000038580 -0.000025905 21 8 -0.000158462 -0.000000048 -0.000063413 22 6 0.000053248 -0.000001867 -0.000050263 23 8 -0.000072636 -0.000038657 -0.000025832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347384 RMS 0.000079632 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 37 Maximum DWI gradient std dev = 0.053550732 at pt 190 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 16.71446 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.386973 1.232155 -1.170743 2 6 0 -2.790207 0.724612 -0.398620 3 6 0 -2.790411 -0.723348 -0.399352 4 1 0 -3.387234 -1.229943 -1.172054 5 6 0 -2.095268 -1.408675 0.521964 6 1 0 -2.095879 -2.509999 0.539131 7 6 0 -1.282688 -0.761435 1.578559 8 1 0 -0.219995 -1.125781 1.474287 9 1 0 -1.647651 -1.130514 2.576694 10 6 0 -1.282193 0.760273 1.579112 11 1 0 -1.646485 1.128849 2.577675 12 1 0 -0.219309 1.124022 1.474654 13 6 0 -2.094770 1.408811 0.523312 14 1 0 -2.095053 2.510118 0.541581 15 1 0 0.997432 1.380502 -2.559209 16 6 0 1.255246 0.674475 -1.769127 17 6 0 1.255176 -0.674411 -1.769157 18 1 0 0.997291 -1.380376 -2.559270 19 6 0 1.686733 -1.136832 -0.412251 20 8 0 1.849895 -2.221929 0.113870 21 8 0 1.940603 -0.000052 0.382169 22 6 0 1.686855 1.136792 -0.412203 23 8 0 1.850144 2.221846 0.113962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099956 0.000000 3 C 2.185160 1.447961 0.000000 4 H 2.462098 2.185160 1.099956 0.000000 5 C 3.392307 2.425145 1.342282 2.137947 0.000000 6 H 4.312113 3.438631 2.134302 2.496857 1.101458 7 C 3.995132 2.896582 2.487330 3.494922 1.481755 8 H 4.752452 3.679365 3.206168 4.128604 2.122168 9 H 4.759278 3.687739 3.213804 4.133902 2.121238 10 C 3.494921 2.487329 2.896580 3.995131 2.546171 11 H 4.134078 3.214007 3.688074 4.759682 3.296420 12 H 4.128427 3.205963 3.679027 4.752048 3.292627 13 C 2.137947 1.342282 2.425145 3.392307 2.817486 14 H 2.496858 2.134303 3.438631 4.312114 3.918842 15 H 4.601397 4.409597 4.841376 5.288092 5.180533 16 C 4.713732 4.271592 4.494167 5.053308 4.562297 17 C 5.053973 4.494526 4.271479 4.713504 4.124785 18 H 5.289149 4.841955 4.409492 4.601202 4.365630 19 C 5.650655 4.848520 4.496215 5.131384 3.905148 20 O 6.403570 5.520443 4.903221 5.483170 4.048732 21 O 5.684446 4.849261 4.849374 5.684548 4.276916 22 C 5.131102 4.496017 4.848319 5.650237 4.653657 23 O 5.482458 4.902786 5.520182 6.403031 5.377120 6 7 8 9 10 6 H 0.000000 7 C 2.190700 0.000000 8 H 2.511876 1.128246 0.000000 9 H 2.501110 1.125029 1.803753 0.000000 10 C 3.526801 1.521708 2.167130 2.168825 0.000000 11 H 4.195097 2.168814 2.887161 2.259364 1.125026 12 H 4.195573 2.167146 2.249803 2.887487 1.128250 13 C 3.918842 2.546171 3.292915 3.296128 1.481755 14 H 5.020118 3.526800 4.195896 4.194765 2.190701 15 H 5.856986 5.187289 4.902313 6.299140 4.765194 16 C 5.167105 4.439589 3.992116 5.529101 4.201984 17 C 4.463984 4.201849 3.591628 5.246032 4.439309 18 H 4.521486 4.764769 4.220923 5.782411 5.186968 19 C 4.135078 3.594678 2.682304 4.477939 4.047104 20 O 3.979066 3.753856 2.708638 4.414693 4.566228 21 O 4.755803 3.521457 2.669863 4.355393 3.520963 22 C 5.339775 4.047788 3.509153 5.019273 3.594767 23 O 6.175940 4.567237 4.164441 5.434881 3.754250 11 12 13 14 15 11 H 0.000000 12 H 1.803748 0.000000 13 C 2.121260 2.122147 0.000000 14 H 2.500958 2.512031 1.101459 0.000000 15 H 5.782837 4.221172 4.366285 4.522653 0.000000 16 C 5.246064 3.591451 4.125182 4.464690 1.090491 17 C 5.528682 3.991338 4.562605 5.167666 2.216592 18 H 6.298727 4.901497 5.180995 5.857799 2.760878 19 C 5.018297 3.507829 4.653529 5.339657 3.379576 20 O 5.433482 4.162779 5.376829 6.175582 4.566130 21 O 4.354522 2.668761 4.276569 4.755300 3.383371 22 C 4.477788 2.682136 3.905108 4.135040 2.268112 23 O 4.414854 2.709121 4.048572 3.978761 2.929304 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 H 2.216592 1.090491 0.000000 19 C 2.303937 1.497086 2.268113 0.000000 20 O 3.505486 2.508842 2.929303 1.216905 0.000000 21 O 2.356432 2.356432 3.383370 1.409901 2.239855 22 C 1.497086 2.303937 3.379575 2.273624 3.403577 23 O 2.508842 3.505486 4.566129 3.403575 4.443775 21 22 23 21 O 0.000000 22 C 1.409903 0.000000 23 O 2.239855 1.216905 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): 1.0962341 0.6063243 0.5210844 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 442.8498177194 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= 0.000269 0.000000 -0.000065 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) = -0.951992694837E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=1.27D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=9.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.23D-07 Max=4.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.42D-08 Max=6.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.29D-08 Max=9.06D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.08D-09 Max=2.00D-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 1 -0.000014119 -0.000002819 0.000021367 2 6 -0.000162412 0.000009810 0.000123428 3 6 -0.000162170 -0.000009932 0.000123402 4 1 -0.000014105 0.000002770 0.000021337 5 6 -0.000092518 0.000014375 0.000044924 6 1 -0.000007102 0.000001036 0.000003898 7 6 -0.000004622 -0.000006263 -0.000023837 8 1 -0.000010575 0.000001808 -0.000008312 9 1 0.000009997 0.000002019 -0.000008568 10 6 -0.000004813 0.000006565 -0.000023847 11 1 0.000009978 -0.000001999 -0.000008578 12 1 -0.000010622 -0.000001757 -0.000008314 13 6 -0.000092864 -0.000014267 0.000045102 14 1 -0.000007154 -0.000001024 0.000003927 15 1 0.000049189 -0.000016913 0.000017887 16 6 0.000327741 0.000014867 -0.000058675 17 6 0.000327699 -0.000014925 -0.000058684 18 1 0.000049179 0.000016897 0.000017874 19 6 0.000049551 0.000001605 -0.000048986 20 8 -0.000069766 0.000038967 -0.000028763 21 8 -0.000150503 -0.000000055 -0.000068945 22 6 0.000049619 -0.000001710 -0.000048963 23 8 -0.000069608 -0.000039056 -0.000028674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327741 RMS 0.000075001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 41 Maximum DWI gradient std dev = 0.057162370 at pt 380 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 16.97979 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.401903 1.232144 -1.160443 2 6 0 -2.801014 0.724608 -0.391526 3 6 0 -2.801203 -0.723349 -0.392262 4 1 0 -3.402140 -1.229945 -1.161763 5 6 0 -2.100912 -1.408668 0.525149 6 1 0 -2.101219 -2.509990 0.542153 7 6 0 -1.282775 -0.761425 1.577430 8 1 0 -0.220618 -1.125746 1.467691 9 1 0 -1.642517 -1.130487 2.577469 10 6 0 -1.282292 0.760280 1.577983 11 1 0 -1.641362 1.128829 2.578450 12 1 0 -0.219954 1.124026 1.468053 13 6 0 -2.100440 1.408809 0.526504 14 1 0 -2.100440 2.510114 0.544616 15 1 0 1.026765 1.380512 -2.569435 16 6 0 1.275002 0.674473 -1.776296 17 6 0 1.274930 -0.674413 -1.776327 18 1 0 1.026619 -1.380389 -2.569498 19 6 0 1.690230 -1.136839 -0.414360 20 8 0 1.846941 -2.221926 0.113727 21 8 0 1.934736 -0.000055 0.382984 22 6 0 1.690357 1.136793 -0.414310 23 8 0 1.847197 2.221837 0.113824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099952 0.000000 3 C 2.185153 1.447958 0.000000 4 H 2.462089 2.185153 1.099952 0.000000 5 C 3.392298 2.425139 1.342279 2.137944 0.000000 6 H 4.312096 3.438618 2.134290 2.496846 1.101453 7 C 3.995118 2.896572 2.487320 3.494910 1.481745 8 H 4.752611 3.679530 3.206364 4.128797 2.122248 9 H 4.759144 3.687604 3.213661 4.133766 2.121209 10 C 3.494909 2.487319 2.896570 3.995117 2.546161 11 H 4.133945 3.213867 3.687943 4.759553 3.296380 12 H 4.128618 3.206156 3.679187 4.752201 3.292660 13 C 2.137944 1.342279 2.425139 3.392298 2.817477 14 H 2.496846 2.134290 3.438618 4.312098 3.918830 15 H 4.649772 4.452571 4.880539 5.330218 5.209447 16 C 4.750128 4.305114 4.526026 5.087250 4.586166 17 C 5.087931 4.526395 4.304985 4.749872 4.151172 18 H 5.331283 4.881122 4.452447 4.649544 4.399897 19 C 5.665558 4.861767 4.510481 5.147768 3.915269 20 O 6.411277 5.526376 4.909889 5.492154 4.051691 21 O 5.690361 4.853074 4.853173 5.690441 4.276781 22 C 5.147516 4.510302 4.861556 5.665126 4.662154 23 O 5.491476 4.909474 5.526109 6.410730 5.379342 6 7 8 9 10 6 H 0.000000 7 C 2.190692 0.000000 8 H 2.511854 1.128251 0.000000 9 H 2.501189 1.125032 1.803725 0.000000 10 C 3.526791 1.521705 2.167121 2.168809 0.000000 11 H 4.195114 2.168798 2.887111 2.259316 1.125030 12 H 4.195536 2.167136 2.249773 2.887441 1.128255 13 C 3.918830 2.546161 3.292952 3.296085 1.481744 14 H 5.020104 3.526790 4.195864 4.194777 2.190692 15 H 5.882369 5.207529 4.912808 6.318291 4.787224 16 C 5.187955 4.455503 4.000141 5.543019 4.218804 17 C 4.488104 4.218663 3.600558 5.260707 4.455236 18 H 4.554310 4.786798 4.233125 5.803276 5.207220 19 C 4.144339 3.598184 2.682085 4.478647 4.050233 20 O 3.981771 3.751082 2.703633 4.408807 4.563957 21 O 4.755423 3.515504 2.662578 4.346306 3.515026 22 C 5.346952 4.050898 3.508966 5.019895 3.598282 23 O 6.177673 4.564945 4.161146 5.430076 3.751482 11 12 13 14 15 11 H 0.000000 12 H 1.803720 0.000000 13 C 2.121232 2.122227 0.000000 14 H 2.501036 2.512012 1.101453 0.000000 15 H 5.803703 4.233367 4.400574 4.555516 0.000000 16 C 5.260744 3.600388 4.151596 4.488855 1.090496 17 C 5.542609 3.999382 4.586498 5.188555 2.216601 18 H 6.317885 4.912011 5.209928 5.883215 2.760901 19 C 5.018931 3.507676 4.662052 5.346876 3.379585 20 O 5.428690 4.159525 5.379074 6.177352 4.566137 21 O 4.345449 2.661508 4.276464 4.754968 3.383364 22 C 4.478507 2.681928 3.915260 4.144356 2.268108 23 O 4.408979 2.704115 4.051563 3.981523 2.929303 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 H 2.216601 1.090496 0.000000 19 C 2.303940 1.497086 2.268108 0.000000 20 O 3.505486 2.508844 2.929302 1.216900 0.000000 21 O 2.356423 2.356422 3.383363 1.409900 2.239847 22 C 1.497086 2.303939 3.379584 2.273633 3.403577 23 O 2.508844 3.505485 4.566136 3.403576 4.443763 21 22 23 21 O 0.000000 22 C 1.409902 0.000000 23 O 2.239848 1.216900 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): 1.0966417 0.6036556 0.5190221 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 442.6199371249 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= 0.000269 0.000000 -0.000055 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) = -0.952466485257E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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=1.28D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=9.09D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.22D-07 Max=4.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.40D-08 Max=6.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.28D-08 Max=9.05D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.08D-09 Max=1.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000012763 -0.000002719 0.000020149 2 6 -0.000150089 0.000009453 0.000115881 3 6 -0.000149844 -0.000009573 0.000115854 4 1 -0.000012749 0.000002670 0.000020118 5 6 -0.000086847 0.000013863 0.000042643 6 1 -0.000006666 0.000000999 0.000003705 7 6 -0.000006409 -0.000006031 -0.000021067 8 1 -0.000010355 0.000001739 -0.000007490 9 1 0.000009128 0.000001946 -0.000008268 10 6 -0.000006593 0.000006344 -0.000021084 11 1 0.000009111 -0.000001925 -0.000008279 12 1 -0.000010404 -0.000001689 -0.000007494 13 6 -0.000087180 -0.000013752 0.000042814 14 1 -0.000006718 -0.000000987 0.000003733 15 1 0.000046640 -0.000017008 0.000019371 16 6 0.000309242 0.000014958 -0.000048854 17 6 0.000309211 -0.000015016 -0.000048868 18 1 0.000046633 0.000016994 0.000019359 19 6 0.000046264 0.000001481 -0.000047806 20 8 -0.000066618 0.000039308 -0.000031383 21 8 -0.000142819 -0.000000056 -0.000073985 22 6 0.000046316 -0.000001589 -0.000047766 23 8 -0.000066490 -0.000039408 -0.000031282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309242 RMS 0.000070705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 45 Maximum DWI gradient std dev = 0.060947477 at pt 380 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 17.24512 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.416616 1.232132 -1.150192 2 6 0 -2.811700 0.724604 -0.384438 3 6 0 -2.811875 -0.723350 -0.385179 4 1 0 -3.416826 -1.229947 -1.151521 5 6 0 -2.106560 -1.408660 0.528378 6 1 0 -2.106571 -2.509980 0.545219 7 6 0 -1.282995 -0.761414 1.576400 8 1 0 -0.221392 -1.125711 1.461299 9 1 0 -1.637605 -1.130459 2.578279 10 6 0 -1.282523 0.760289 1.576953 11 1 0 -1.636461 1.128811 2.579260 12 1 0 -0.220749 1.124032 1.461653 13 6 0 -2.106116 1.408808 0.529740 14 1 0 -2.105841 2.510110 0.547696 15 1 0 1.056263 1.380522 -2.579418 16 6 0 1.294862 0.674472 -1.783331 17 6 0 1.294788 -0.674415 -1.783363 18 1 0 1.056114 -1.380401 -2.579484 19 6 0 1.693730 -1.136847 -0.416518 20 8 0 1.843942 -2.221923 0.113465 21 8 0 1.928826 -0.000059 0.383644 22 6 0 1.693860 1.136795 -0.416465 23 8 0 1.844205 2.221827 0.113567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099949 0.000000 3 C 2.185147 1.447955 0.000000 4 H 2.462079 2.185147 1.099949 0.000000 5 C 3.392289 2.425134 1.342276 2.137942 0.000000 6 H 4.312080 3.438605 2.134277 2.496834 1.101448 7 C 3.995105 2.896562 2.487311 3.494898 1.481735 8 H 4.752764 3.679688 3.206552 4.128982 2.122324 9 H 4.759014 3.687472 3.213523 4.133634 2.121181 10 C 3.494897 2.487309 2.896560 3.995104 2.546151 11 H 4.133816 3.213732 3.687817 4.759429 3.296342 12 H 4.128799 3.206341 3.679340 4.752348 3.292692 13 C 2.137942 1.342276 2.425133 3.392290 2.817469 14 H 2.496834 2.134278 3.438605 4.312082 3.918818 15 H 4.698016 4.495476 4.919701 5.372334 5.238453 16 C 4.786426 4.338579 4.557853 5.121133 4.610110 17 C 5.121831 4.558233 4.338433 4.786142 4.177612 18 H 5.373408 4.920290 4.495334 4.697755 4.434198 19 C 5.680315 4.874929 4.524648 5.163980 3.925420 20 O 6.418785 5.532173 4.916401 5.500899 4.054630 21 O 5.696024 4.856714 4.856798 5.696082 4.276616 22 C 5.163759 4.524488 4.874706 5.679867 4.670681 23 O 5.500256 4.916008 5.531898 6.418227 5.381547 6 7 8 9 10 6 H 0.000000 7 C 2.190683 0.000000 8 H 2.511832 1.128256 0.000000 9 H 2.501267 1.125036 1.803698 0.000000 10 C 3.526781 1.521703 2.167111 2.168794 0.000000 11 H 4.195130 2.168782 2.887062 2.259270 1.125033 12 H 4.195499 2.167127 2.249743 2.887398 1.128259 13 C 3.918818 2.546151 3.292988 3.296042 1.481734 14 H 5.020090 3.526780 4.195833 4.194789 2.190684 15 H 5.907866 5.227890 4.923515 6.337491 4.809369 16 C 5.208899 4.471566 4.008405 5.557048 4.235775 17 C 4.512299 4.235628 3.609751 5.275494 4.471312 18 H 4.587188 4.808944 4.245564 5.824184 5.227594 19 C 4.153639 3.601883 2.682166 4.479581 4.053533 20 O 3.984463 3.748467 2.698878 4.403155 4.561817 21 O 4.755022 3.509718 2.655536 4.337471 3.509256 22 C 5.354164 4.054179 3.509006 5.020717 3.601989 23 O 6.179397 4.562782 4.158015 5.425461 3.748869 11 12 13 14 15 11 H 0.000000 12 H 1.803694 0.000000 13 C 2.121204 2.122302 0.000000 14 H 2.501111 2.511992 1.101448 0.000000 15 H 5.824610 4.245798 4.434896 4.588433 0.000000 16 C 5.275536 3.609585 4.178062 4.513096 1.090500 17 C 5.556647 4.007667 4.610468 5.209541 2.216610 18 H 6.337092 4.922738 5.238955 5.908746 2.760922 19 C 5.019767 3.507752 4.670609 5.354133 3.379593 20 O 5.424092 4.156438 5.381306 6.179116 4.566143 21 O 4.336629 2.654497 4.276331 4.754618 3.383357 22 C 4.479450 2.682017 3.925444 4.153712 2.268104 23 O 4.403335 2.699356 4.054532 3.984273 2.929302 16 17 18 19 20 16 C 0.000000 17 C 1.348886 0.000000 18 H 2.216610 1.090500 0.000000 19 C 2.303942 1.497086 2.268104 0.000000 20 O 3.505485 2.508846 2.929302 1.216895 0.000000 21 O 2.356413 2.356413 3.383356 1.409899 2.239839 22 C 1.497085 2.303942 3.379592 2.273642 3.403577 23 O 2.508846 3.505484 4.566142 3.403575 4.443750 21 22 23 21 O 0.000000 22 C 1.409901 0.000000 23 O 2.239840 1.216895 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): 1.0971011 0.6009928 0.5169516 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 442.3908117208 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= 0.000269 0.000000 -0.000045 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) = -0.952910530079E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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=1.28D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=9.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.37D-08 Max=6.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.28D-08 Max=9.04D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.07D-09 Max=1.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000011535 -0.000002613 0.000018977 2 6 -0.000138761 0.000009066 0.000108748 3 6 -0.000138520 -0.000009183 0.000108728 4 1 -0.000011522 0.000002563 0.000018944 5 6 -0.000081563 0.000013327 0.000040521 6 1 -0.000006264 0.000000961 0.000003526 7 6 -0.000008010 -0.000005798 -0.000018477 8 1 -0.000010112 0.000001669 -0.000006734 9 1 0.000008318 0.000001871 -0.000007953 10 6 -0.000008187 0.000006117 -0.000018498 11 1 0.000008304 -0.000001848 -0.000007967 12 1 -0.000010163 -0.000001622 -0.000006740 13 6 -0.000081891 -0.000013212 0.000040691 14 1 -0.000006314 -0.000000949 0.000003553 15 1 0.000044212 -0.000017094 0.000020747 16 6 0.000291800 0.000015037 -0.000039764 17 6 0.000291778 -0.000015092 -0.000039788 18 1 0.000044205 0.000017083 0.000020736 19 6 0.000043247 0.000001386 -0.000046647 20 8 -0.000063474 0.000039604 -0.000033760 21 8 -0.000135459 -0.000000066 -0.000078588 22 6 0.000043287 -0.000001485 -0.000046615 23 8 -0.000063376 -0.000039721 -0.000033642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291800 RMS 0.000066721 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 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 47 Maximum DWI gradient std dev = 0.064933346 at pt 380 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 17.51045 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.431113 1.232119 -1.139994 2 6 0 -2.822268 0.724600 -0.377359 3 6 0 -2.822428 -0.723351 -0.378105 4 1 0 -3.431295 -1.229950 -1.141333 5 6 0 -2.112214 -1.408652 0.531652 6 1 0 -2.111936 -2.509969 0.548332 7 6 0 -1.283348 -0.761402 1.575470 8 1 0 -0.222316 -1.125676 1.455111 9 1 0 -1.632919 -1.130431 2.579129 10 6 0 -1.282888 0.760298 1.576022 11 1 0 -1.631783 1.128794 2.580109 12 1 0 -0.221694 1.124039 1.455455 13 6 0 -2.111798 1.408807 0.533021 14 1 0 -2.111258 2.510106 0.550823 15 1 0 1.085919 1.380531 -2.589153 16 6 0 1.314824 0.674470 -1.790229 17 6 0 1.314748 -0.674417 -1.790263 18 1 0 1.085766 -1.380412 -2.589223 19 6 0 1.697234 -1.136855 -0.418724 20 8 0 1.840904 -2.221920 0.113080 21 8 0 1.922874 -0.000063 0.384148 22 6 0 1.697366 1.136796 -0.418668 23 8 0 1.841171 2.221817 0.113188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099945 0.000000 3 C 2.185140 1.447952 0.000000 4 H 2.462070 2.185140 1.099945 0.000000 5 C 3.392281 2.425128 1.342274 2.137940 0.000000 6 H 4.312064 3.438592 2.134265 2.496823 1.101443 7 C 3.995093 2.896553 2.487302 3.494887 1.481725 8 H 4.752909 3.679840 3.206731 4.129157 2.122397 9 H 4.758888 3.687345 3.213390 4.133509 2.121153 10 C 3.494885 2.487300 2.896551 3.995092 2.546142 11 H 4.133694 3.213603 3.687697 4.759311 3.296305 12 H 4.128972 3.206517 3.679485 4.752485 3.292720 13 C 2.137940 1.342274 2.425128 3.392281 2.817460 14 H 2.496823 2.134265 3.438592 4.312066 3.918806 15 H 4.746121 4.538304 4.958854 5.414427 5.267545 16 C 4.822623 4.371984 4.589645 5.154952 4.634125 17 C 5.155669 4.590038 4.371819 4.822308 4.204100 18 H 5.415513 4.959450 4.538144 4.745826 4.468527 19 C 5.694928 4.888008 4.538720 5.180024 3.935605 20 O 6.426098 5.537841 4.922766 5.509413 4.057554 21 O 5.701443 4.860185 4.860253 5.701477 4.276425 22 C 5.179835 4.538580 4.887773 5.694462 4.679243 23 O 5.508805 4.922393 5.537556 6.425528 5.383741 6 7 8 9 10 6 H 0.000000 7 C 2.190675 0.000000 8 H 2.511808 1.128260 0.000000 9 H 2.501343 1.125039 1.803674 0.000000 10 C 3.526771 1.521701 2.167102 2.168779 0.000000 11 H 4.195147 2.168767 2.887015 2.259226 1.125037 12 H 4.195462 2.167118 2.249715 2.887357 1.128263 13 C 3.918806 2.546142 3.293022 3.295999 1.481724 14 H 5.020076 3.526770 4.195802 4.194800 2.190675 15 H 5.933472 5.248370 4.934432 6.356740 4.831627 16 C 5.229933 4.487778 4.016908 5.571188 4.252895 17 C 4.536567 4.252743 3.619205 5.290394 4.487538 18 H 4.620114 4.831205 4.258240 5.845134 5.248088 19 C 4.162982 3.605779 2.682546 4.480745 4.057010 20 O 3.987149 3.746017 2.694378 4.397748 4.559814 21 O 4.754605 3.504103 2.648736 4.328895 3.503659 22 C 5.361415 4.057634 3.509274 5.021743 3.605892 23 O 6.181116 4.560754 4.155050 5.421044 3.746420 11 12 13 14 15 11 H 0.000000 12 H 1.803669 0.000000 13 C 2.121177 2.122375 0.000000 14 H 2.501184 2.511971 1.101443 0.000000 15 H 5.845558 4.258462 4.469247 4.621400 0.000000 16 C 5.290440 3.619042 4.204578 4.537414 1.090504 17 C 5.570796 4.016190 4.634511 5.230620 2.216619 18 H 6.356350 4.933675 5.268070 5.934390 2.760943 19 C 5.020809 3.508058 4.679203 5.361433 3.379601 20 O 5.419693 4.153519 5.383529 6.180880 4.566149 21 O 4.328065 2.647730 4.276173 4.754256 3.383349 22 C 4.480621 2.682404 3.935662 4.163114 2.268100 23 O 4.397932 2.694848 4.057488 3.987020 2.929303 16 17 18 19 20 16 C 0.000000 17 C 1.348887 0.000000 18 H 2.216619 1.090504 0.000000 19 C 2.303945 1.497085 2.268101 0.000000 20 O 3.505484 2.508848 2.929302 1.216890 0.000000 21 O 2.356403 2.356402 3.383348 1.409897 2.239831 22 C 1.497085 2.303944 3.379600 2.273651 3.403576 23 O 2.508848 3.505483 4.566148 3.403575 4.443736 21 22 23 21 O 0.000000 22 C 1.409900 0.000000 23 O 2.239832 1.216890 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): 1.0976130 0.5983352 0.5148728 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 442.1623169161 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= 0.000269 0.000000 -0.000035 Rot= 1.000000 0.000000 0.000000 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) = -0.953326837284E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=1.29D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=9.11D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.35D-08 Max=6.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.27D-08 Max=9.03D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.06D-09 Max=1.70D-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 1 -0.000010423 -0.000002509 0.000017867 2 6 -0.000128338 0.000008692 0.000102048 3 6 -0.000128095 -0.000008808 0.000102027 4 1 -0.000010413 0.000002459 0.000017834 5 6 -0.000076646 0.000012796 0.000038522 6 1 -0.000005892 0.000000922 0.000003357 7 6 -0.000009361 -0.000005571 -0.000016133 8 1 -0.000009855 0.000001603 -0.000006045 9 1 0.000007578 0.000001800 -0.000007641 10 6 -0.000009528 0.000005900 -0.000016162 11 1 0.000007569 -0.000001776 -0.000007661 12 1 -0.000009910 -0.000001560 -0.000006053 13 6 -0.000076967 -0.000012681 0.000038690 14 1 -0.000005940 -0.000000910 0.000003385 15 1 0.000041893 -0.000017174 0.000022022 16 6 0.000275338 0.000015112 -0.000031340 17 6 0.000275322 -0.000015165 -0.000031364 18 1 0.000041891 0.000017164 0.000022012 19 6 0.000040452 0.000001313 -0.000045556 20 8 -0.000060392 0.000039868 -0.000035851 21 8 -0.000128442 -0.000000069 -0.000082718 22 6 0.000040483 -0.000001414 -0.000045512 23 8 -0.000060322 -0.000039993 -0.000035727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275338 RMS 0.000063028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 47 Maximum DWI gradient std dev = 0.069139615 at pt 380 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 17.77578 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.445399 1.232107 -1.129850 2 6 0 -2.832721 0.724596 -0.370291 3 6 0 -2.832864 -0.723353 -0.371042 4 1 0 -3.445552 -1.229954 -1.131199 5 6 0 -2.117874 -1.408644 0.534970 6 1 0 -2.117316 -2.509958 0.551491 7 6 0 -1.283830 -0.761390 1.574639 8 1 0 -0.223384 -1.125640 1.449122 9 1 0 -1.628449 -1.130402 2.580018 10 6 0 -1.283383 0.760308 1.575190 11 1 0 -1.627321 1.128780 2.580998 12 1 0 -0.222783 1.124047 1.449454 13 6 0 -2.117489 1.408806 0.536346 14 1 0 -2.116694 2.510103 0.553997 15 1 0 1.115725 1.380540 -2.598634 16 6 0 1.334881 0.674468 -1.796985 17 6 0 1.334804 -0.674419 -1.797021 18 1 0 1.115570 -1.380422 -2.598709 19 6 0 1.700742 -1.136863 -0.420977 20 8 0 1.837828 -2.221917 0.112573 21 8 0 1.916881 -0.000068 0.384497 22 6 0 1.700876 1.136797 -0.420917 23 8 0 1.838098 2.221805 0.112688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099941 0.000000 3 C 2.185134 1.447949 0.000000 4 H 2.462061 2.185134 1.099941 0.000000 5 C 3.392272 2.425122 1.342271 2.137938 0.000000 6 H 4.312049 3.438580 2.134253 2.496812 1.101438 7 C 3.995081 2.896545 2.487293 3.494876 1.481715 8 H 4.753046 3.679984 3.206902 4.129323 2.122465 9 H 4.758768 3.687223 3.213263 4.133389 2.121127 10 C 3.494875 2.487292 2.896543 3.995080 2.546132 11 H 4.133579 3.213481 3.687583 4.759201 3.296270 12 H 4.129133 3.206682 3.679622 4.752613 3.292746 13 C 2.137938 1.342271 2.425122 3.392273 2.817451 14 H 2.496812 2.134254 3.438580 4.312050 3.918793 15 H 4.794082 4.581049 4.997989 5.456491 5.296715 16 C 4.858714 4.405323 4.621397 5.188702 4.658206 17 C 5.189441 4.621804 4.405141 4.858368 4.230632 18 H 5.457590 4.998595 4.580870 4.793752 4.502876 19 C 5.709403 4.901009 4.552699 5.195904 3.945824 20 O 6.433224 5.543386 4.928990 5.517704 4.060469 21 O 5.706623 4.863493 4.863543 5.706631 4.276210 22 C 5.195750 4.552579 4.900759 5.708916 4.687839 23 O 5.517132 4.928637 5.543089 6.432640 5.385926 6 7 8 9 10 6 H 0.000000 7 C 2.190667 0.000000 8 H 2.511784 1.128264 0.000000 9 H 2.501417 1.125042 1.803651 0.000000 10 C 3.526762 1.521698 2.167093 2.168764 0.000000 11 H 4.195165 2.168752 2.886969 2.259183 1.125040 12 H 4.195424 2.167109 2.249687 2.887319 1.128267 13 C 3.918794 2.546132 3.293055 3.295957 1.481715 14 H 5.020062 3.526760 4.195772 4.194809 2.190667 15 H 5.959180 5.268960 4.945552 6.376031 4.853990 16 C 5.251055 4.504129 4.025641 5.585431 4.270156 17 C 4.560904 4.270000 3.628911 5.305399 4.503904 18 H 4.653081 4.853571 4.271141 5.866120 5.268694 19 C 4.172367 3.609866 2.683217 4.482134 4.060657 20 O 3.989834 3.743731 2.690126 4.392581 4.557946 21 O 4.754175 3.498656 2.642172 4.320571 3.498229 22 C 5.368705 4.061259 3.509764 5.022968 3.609984 23 O 6.182834 4.558858 4.152247 5.416822 3.744132 11 12 13 14 15 11 H 0.000000 12 H 1.803646 0.000000 13 C 2.121150 2.122443 0.000000 14 H 2.501254 2.511950 1.101439 0.000000 15 H 5.866539 4.271348 4.503618 4.654410 0.000000 16 C 5.305447 3.628747 4.231139 4.561802 1.090508 17 C 5.585048 4.024942 4.658621 5.251790 2.216627 18 H 6.375649 4.944813 5.297266 5.960140 2.760962 19 C 5.022050 3.508585 4.687833 5.368775 3.379608 20 O 5.415492 4.150764 5.385746 6.182646 4.566155 21 O 4.319755 2.641199 4.275993 4.753884 3.383341 22 C 4.482014 2.683080 3.945915 4.172561 2.268097 23 O 4.392766 2.690585 4.060433 3.989768 2.929304 16 17 18 19 20 16 C 0.000000 17 C 1.348888 0.000000 18 H 2.216627 1.090508 0.000000 19 C 2.303947 1.497084 2.268097 0.000000 20 O 3.505483 2.508850 2.929303 1.216885 0.000000 21 O 2.356392 2.356391 3.383340 1.409895 2.239822 22 C 1.497084 2.303947 3.379608 2.273659 3.403575 23 O 2.508850 3.505482 4.566154 3.403574 4.443722 21 22 23 21 O 0.000000 22 C 1.409898 0.000000 23 O 2.239823 1.216885 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): 1.0981787 0.5956833 0.5127859 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 441.9344669883 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= 0.000269 0.000001 -0.000025 Rot= 1.000000 0.000000 0.000002 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) = -0.953717274163E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-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=1.29D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=9.11D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.74D-06 Max=2.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.32D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.26D-08 Max=9.01D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.05D-09 Max=1.70D-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 1 -0.000009419 -0.000002412 0.000016831 2 6 -0.000118782 0.000008342 0.000095790 3 6 -0.000118542 -0.000008453 0.000095770 4 1 -0.000009404 0.000002359 0.000016793 5 6 -0.000072028 0.000012289 0.000036595 6 1 -0.000005533 0.000000886 0.000003191 7 6 -0.000010445 -0.000005354 -0.000014052 8 1 -0.000009595 0.000001540 -0.000005430 9 1 0.000006912 0.000001730 -0.000007349 10 6 -0.000010594 0.000005688 -0.000014094 11 1 0.000006904 -0.000001704 -0.000007375 12 1 -0.000009654 -0.000001501 -0.000005435 13 6 -0.000072337 -0.000012171 0.000036765 14 1 -0.000005582 -0.000000874 0.000003219 15 1 0.000039686 -0.000017248 0.000023205 16 6 0.000259798 0.000015177 -0.000023518 17 6 0.000259760 -0.000015232 -0.000023540 18 1 0.000039682 0.000017240 0.000023199 19 6 0.000037844 0.000001263 -0.000044458 20 8 -0.000057418 0.000040097 -0.000037693 21 8 -0.000121743 -0.000000072 -0.000086449 22 6 0.000037853 -0.000001348 -0.000044423 23 8 -0.000057363 -0.000040243 -0.000037545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259798 RMS 0.000059607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 47 Maximum DWI gradient std dev = 0.073597234 at pt 379 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 18.04111 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001425 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.989326 1.258610 -1.373314 2 6 0 -2.374317 0.694143 -0.657763 3 6 0 -2.374710 -0.692789 -0.658367 4 1 0 -2.990118 -1.256277 -1.374340 5 6 0 -1.419223 -1.351541 0.133186 6 1 0 -1.276139 -2.440425 0.035213 7 6 0 -1.031159 -0.761726 1.446490 8 1 0 -0.021211 -1.146424 1.756173 9 1 0 -1.761415 -1.132692 2.218638 10 6 0 -1.030432 0.760477 1.447116 11 1 0 -1.760019 1.131402 2.219905 12 1 0 -0.019867 1.144002 1.756564 13 6 0 -1.418556 1.351640 0.134431 14 1 0 -1.274163 2.440368 0.036837 15 1 0 -0.116672 1.340934 -1.911157 16 6 0 0.213949 0.711673 -1.079745 17 6 0 0.213951 -0.711678 -1.079788 18 1 0 -0.116085 -1.340705 -1.911644 19 6 0 1.359236 -1.139835 -0.231232 20 8 0 1.821468 -2.218599 0.105387 21 8 0 2.011756 -0.000037 0.280307 22 6 0 1.359242 1.139811 -0.231105 23 8 0 1.821430 2.218582 0.105529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099487 0.000000 3 C 2.167225 1.386933 0.000000 4 H 2.514887 2.167218 1.099483 0.000000 5 C 3.398184 2.392202 1.404801 2.179317 0.000000 6 H 4.312982 3.392894 2.177645 2.515307 1.102606 7 C 3.983399 2.889897 2.498059 3.469752 1.491054 8 H 4.938379 3.840818 3.402168 4.315853 2.151883 9 H 4.486448 3.462176 2.974358 3.799273 2.124642 10 C 3.469903 2.498188 2.890004 3.983501 2.517577 11 H 3.799815 2.974815 3.462653 4.486953 3.261218 12 H 4.315895 3.402173 3.840699 4.938247 3.289572 13 C 2.179281 1.404761 2.392164 3.398150 2.703181 14 H 2.515325 2.177638 3.392814 4.312900 3.795906 15 H 2.923729 2.662010 3.286982 3.910290 3.622899 16 C 3.262865 2.622498 2.975101 3.771691 2.897465 17 C 3.772158 2.975495 2.622806 3.263342 2.132600 18 H 3.911746 3.288228 2.663059 2.925045 2.424792 19 C 5.095771 4.181486 3.784791 4.498570 2.810240 20 O 6.117294 5.164406 4.529826 5.125136 3.354794 21 O 5.415669 4.538667 4.538953 5.416155 3.690504 22 C 4.497643 3.784193 4.181312 5.095601 3.749588 23 O 5.123659 4.528887 5.164030 6.116833 4.821656 6 7 8 9 10 6 H 0.000000 7 C 2.206751 0.000000 8 H 2.492186 1.124229 0.000000 9 H 2.590946 1.125657 1.800659 0.000000 10 C 3.507081 1.522203 2.179522 2.171100 0.000000 11 H 4.214850 2.171023 2.902928 2.264095 1.125648 12 H 4.170058 2.179599 2.290426 2.903418 1.124317 13 C 3.796035 2.517516 3.289824 3.260886 1.491059 14 H 4.880794 3.507075 4.170262 4.214788 2.206882 15 H 4.408106 4.065865 4.432310 5.087162 3.528440 16 C 3.660494 3.178531 3.398567 4.264162 2.817072 17 C 2.540110 2.816892 2.878711 3.867678 3.178203 18 H 2.519001 3.528405 3.674185 4.450800 4.065990 19 C 2.950886 2.944776 2.419805 3.967414 3.484043 20 O 3.106333 3.472538 2.696316 4.299079 4.336873 21 O 4.101929 3.346562 2.761401 4.390541 3.345853 22 C 4.453566 3.484850 3.328933 4.572090 2.944633 23 O 5.595196 4.337934 4.176507 5.341633 3.472613 11 12 13 14 15 11 H 0.000000 12 H 1.800825 0.000000 13 C 2.124689 2.151919 0.000000 14 H 2.591377 2.492245 1.102590 0.000000 15 H 4.450861 3.674279 2.424757 2.518575 0.000000 16 C 3.867869 2.878581 2.132804 2.539610 1.093858 17 C 4.263974 3.397515 2.897704 3.660154 2.239130 18 H 5.087586 4.431566 3.623752 4.408428 2.681639 19 C 4.571252 3.327036 3.749304 4.452472 3.339860 20 O 5.340482 4.174205 4.821328 5.594069 4.526932 21 O 4.389588 2.759647 3.689898 4.100258 3.336303 22 C 3.967028 2.419253 2.809742 2.949248 2.245294 23 O 4.298758 2.696482 3.354092 3.104287 2.931471 16 17 18 19 20 16 C 0.000000 17 C 1.423351 0.000000 18 H 2.239025 1.093885 0.000000 19 C 2.336608 1.488302 2.245151 0.000000 20 O 3.546146 2.501912 2.931421 1.220944 0.000000 21 O 2.363976 2.363978 3.336128 1.409466 2.233568 22 C 1.488351 2.336657 3.339724 2.279646 3.406728 23 O 2.501928 3.546179 4.526751 3.406757 4.437181 21 22 23 21 O 0.000000 22 C 1.409457 0.000000 23 O 2.233616 1.220937 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): 1.2225609 0.8831154 0.6764194 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 470.7800546508 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= 0.002809 -0.000005 -0.001734 Rot= 0.999995 0.000002 0.003205 0.000004 Ang= 0.37 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) = -0.513518789640E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-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=1.03D-01 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=6.47D-04 Max=7.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.29D-04 Max=1.78D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.86D-05 Max=4.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.64D-06 Max=1.11D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.80D-06 Max=1.83D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.92D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=8.12D-08 Max=1.16D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.40D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=2.39D-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 1 -0.000455145 0.000106319 0.000564255 2 6 -0.001897743 -0.002709660 -0.001658516 3 6 -0.001874372 0.002695609 -0.001664791 4 1 -0.000452558 -0.000107551 0.000561530 5 6 0.010327686 0.002193914 -0.004918714 6 1 0.000034338 0.000105149 -0.000092981 7 6 -0.000230660 -0.000071636 0.000171186 8 1 -0.000028355 0.000025278 0.000195183 9 1 -0.000151146 -0.000044349 -0.000205070 10 6 -0.000224258 0.000079527 0.000153860 11 1 -0.000141446 0.000058100 -0.000204094 12 1 -0.000086535 -0.000041342 0.000192709 13 6 0.010381482 -0.002194145 -0.004940081 14 1 0.000002101 -0.000086843 -0.000058326 15 1 0.000861850 -0.000573857 -0.000249339 16 6 -0.008019663 0.004823098 0.007040822 17 6 -0.008074100 -0.004811602 0.006962061 18 1 0.000840810 0.000568991 -0.000230758 19 6 -0.000347641 -0.000029505 -0.000182756 20 8 0.000202854 0.000238507 -0.000071362 21 8 -0.000500199 0.000005849 -0.001055562 22 6 -0.000376743 -0.000000477 -0.000249315 23 8 0.000209445 -0.000229373 -0.000059940 ------------------------------------------------------------------- Cartesian Forces: Max 0.010381482 RMS 0.002898030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007873 at pt 30 Maximum DWI gradient std dev = 0.028860194 at pt 30 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26536 NET REACTION COORDINATE UP TO THIS POINT = 0.26536 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.999297 1.261596 -1.363299 2 6 0 -2.377283 0.689513 -0.660334 3 6 0 -2.377657 -0.688170 -0.660951 4 1 0 -3.000031 -1.259280 -1.364383 5 6 0 -1.402359 -1.347808 0.125027 6 1 0 -1.275541 -2.439614 0.033556 7 6 0 -1.031510 -0.761811 1.446744 8 1 0 -0.022037 -1.145702 1.759951 9 1 0 -1.764531 -1.133916 2.214829 10 6 0 -1.030809 0.760554 1.447346 11 1 0 -1.763138 1.132728 2.216056 12 1 0 -0.020846 1.143272 1.760428 13 6 0 -1.401648 1.347909 0.126233 14 1 0 -1.273968 2.439686 0.035545 15 1 0 -0.102017 1.333916 -1.921161 16 6 0 0.200929 0.718872 -1.067738 17 6 0 0.200896 -0.718861 -1.067832 18 1 0 -0.101688 -1.333740 -1.921505 19 6 0 1.358613 -1.139804 -0.231650 20 8 0 1.821770 -2.218384 0.105340 21 8 0 2.011167 -0.000033 0.279038 22 6 0 1.358625 1.139774 -0.231570 23 8 0 1.821732 2.218358 0.105486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.099245 0.000000 3 C 2.163635 1.377683 0.000000 4 H 2.520876 2.163630 1.099242 0.000000 5 C 3.402104 2.391223 1.415659 2.186032 0.000000 6 H 4.315263 3.389212 2.182787 2.514218 1.102946 7 C 3.982801 2.890887 2.501982 3.467706 1.492601 8 H 4.941038 3.843564 3.408673 4.317732 2.149212 9 H 4.479523 3.459324 2.974009 3.788527 2.131712 10 C 3.467811 2.502070 2.890971 3.982886 2.516300 11 H 3.788994 2.974430 3.459837 4.480083 3.264295 12 H 4.317736 3.408633 3.843411 4.940874 3.284599 13 C 2.186010 1.415640 2.391206 3.402087 2.695717 14 H 2.514244 2.182809 3.389206 4.315257 3.790726 15 H 2.951384 2.679884 3.294769 3.928505 3.615165 16 C 3.259348 2.610368 2.965527 3.774550 2.874784 17 C 3.775016 2.965904 2.610638 3.259743 2.094973 18 H 3.929821 3.295821 2.680632 2.952341 2.424919 19 C 5.102816 4.181757 3.787874 4.505012 2.791675 20 O 6.124528 5.164704 4.534748 5.131250 3.339655 21 O 5.421598 4.540528 4.540802 5.422051 3.673197 22 C 4.504124 3.787293 4.181572 5.102607 3.733397 23 O 5.129819 4.533826 5.164320 6.124041 4.807565 6 7 8 9 10 6 H 0.000000 7 C 2.207186 0.000000 8 H 2.495179 1.124503 0.000000 9 H 2.588805 1.125050 1.800927 0.000000 10 C 3.507103 1.522366 2.179256 2.171727 0.000000 11 H 4.214579 2.171727 2.903568 2.266644 1.125048 12 H 4.170541 2.179261 2.288974 2.903877 1.124508 13 C 3.790754 2.516280 3.284883 3.263950 1.492596 14 H 4.879301 3.507114 4.170841 4.214329 2.207213 15 H 4.408811 4.074164 4.439087 5.095152 3.540937 16 C 3.656343 3.167640 3.394433 4.251012 2.800814 17 C 2.520697 2.800672 2.868493 3.848512 3.167316 18 H 2.534394 3.540730 3.687115 4.462537 4.074124 19 C 2.949340 2.944923 2.423366 3.967282 3.484211 20 O 3.106031 3.473064 2.699631 4.299717 4.337310 21 O 4.100520 3.346898 2.763979 4.391910 3.346200 22 C 4.452094 3.485040 3.331034 4.572597 2.944820 23 O 5.594191 4.338360 4.177755 5.343066 3.473150 11 12 13 14 15 11 H 0.000000 12 H 1.800913 0.000000 13 C 2.131745 2.149205 0.000000 14 H 2.588833 2.495241 1.102953 0.000000 15 H 4.462776 3.687416 2.425090 2.534737 0.000000 16 C 3.848654 2.868418 2.095115 2.520666 1.094709 17 C 4.250851 3.393489 2.874975 3.656376 2.243618 18 H 5.095418 4.438327 3.615849 4.409424 2.667656 19 C 4.571760 3.329222 3.733073 4.451362 3.332744 20 O 5.341969 4.175557 4.807214 5.593396 4.519569 21 O 4.390963 2.762379 3.672547 4.099223 3.329541 22 C 3.966904 2.423017 2.791138 2.948163 2.241849 23 O 4.299348 2.699952 3.338906 3.104390 2.930930 16 17 18 19 20 16 C 0.000000 17 C 1.437733 0.000000 18 H 2.243593 1.094710 0.000000 19 C 2.343918 1.488860 2.241808 0.000000 20 O 3.553971 2.500427 2.930936 1.221234 0.000000 21 O 2.368035 2.368091 3.329462 1.409151 2.233187 22 C 1.488823 2.343970 3.332666 2.279578 3.406646 23 O 2.500383 3.554018 4.519473 3.406669 4.436742 21 22 23 21 O 0.000000 22 C 1.409146 0.000000 23 O 2.233219 1.221237 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): 1.2248413 0.8852652 0.6773545 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 470.9860600569 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= 0.000019 0.000002 -0.000028 Rot= 1.000000 -0.000001 0.000004 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) = -0.541916498881E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.63D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.44D-04 Max=7.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.28D-04 Max=1.57D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.75D-05 Max=4.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.05D-06 Max=1.10D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.74D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.20D-07 Max=3.64D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 50 RMS=6.56D-08 Max=9.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=2.02D-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 1 -0.000972437 0.000270776 0.001102644 2 6 -0.003302730 -0.004533190 -0.002926051 3 6 -0.003291230 0.004531698 -0.002928801 4 1 -0.000970216 -0.000272094 0.001099962 5 6 0.020271972 0.004689497 -0.010312022 6 1 0.000045970 0.000165338 -0.000159530 7 6 -0.000356480 -0.000097281 0.000190244 8 1 -0.000104924 0.000087833 0.000398835 9 1 -0.000319952 -0.000142270 -0.000438266 10 6 -0.000364832 0.000094293 0.000182141 11 1 -0.000322073 0.000143629 -0.000440550 12 1 -0.000107253 -0.000087752 0.000400773 13 6 0.020275070 -0.004685836 -0.010331527 14 1 0.000035594 -0.000167225 -0.000152133 15 1 0.001489499 -0.000924655 -0.000662837 16 6 -0.016024114 0.008512598 0.014364201 17 6 -0.016035499 -0.008501895 0.014355656 18 1 0.001483017 0.000921980 -0.000664550 19 6 -0.000749819 -0.000081685 -0.000301696 20 8 0.000493947 0.000444076 -0.000143841 21 8 -0.000935062 -0.000000447 -0.002176870 22 6 -0.000736207 0.000080467 -0.000315063 23 8 0.000497760 -0.000447855 -0.000140719 ------------------------------------------------------------------- Cartesian Forces: Max 0.020275070 RMS 0.005711488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008244 at pt 13 Maximum DWI gradient std dev = 0.015087573 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 0.53063 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.009432 1.264732 -1.352707 2 6 0 -2.379959 0.685703 -0.662697 3 6 0 -2.380324 -0.684360 -0.663315 4 1 0 -3.010148 -1.262426 -1.353809 5 6 0 -1.385533 -1.343876 0.116407 6 1 0 -1.274950 -2.438481 0.031977 7 6 0 -1.031782 -0.761874 1.446803 8 1 0 -0.023009 -1.144867 1.763927 9 1 0 -1.767853 -1.135422 2.210351 10 6 0 -1.031087 0.760616 1.447400 11 1 0 -1.766479 1.134242 2.211561 12 1 0 -0.021832 1.142438 1.764419 13 6 0 -1.384823 1.343976 0.117601 14 1 0 -1.273441 2.438565 0.034008 15 1 0 -0.088588 1.326338 -1.929444 16 6 0 0.187681 0.725682 -1.055571 17 6 0 0.187639 -0.725666 -1.055674 18 1 0 -0.088289 -1.326156 -1.929779 19 6 0 1.357939 -1.139824 -0.231840 20 8 0 1.822108 -2.218130 0.105243 21 8 0 2.010610 -0.000034 0.277647 22 6 0 1.357961 1.139793 -0.231769 23 8 0 1.822073 2.218102 0.105391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.098920 0.000000 3 C 2.161018 1.370063 0.000000 4 H 2.527159 2.161014 1.098918 0.000000 5 C 3.405904 2.390622 1.425670 2.192611 0.000000 6 H 4.317356 3.385874 2.186829 2.512851 1.103412 7 C 3.981895 2.891894 2.505428 3.465243 1.494596 8 H 4.943511 3.846388 3.414748 4.319386 2.147184 9 H 4.471872 3.456237 2.972630 3.776594 2.138743 10 C 3.465340 2.505509 2.891974 3.981978 2.515165 11 H 3.777031 2.973029 3.456737 4.472426 3.267393 12 H 4.319396 3.414712 3.846240 4.943353 3.279844 13 C 2.192587 1.425651 2.390606 3.405885 2.687852 14 H 2.512872 2.186848 3.385869 4.317351 3.784998 15 H 2.977877 2.695448 3.301218 3.945702 3.605221 16 C 3.255825 2.597830 2.955796 3.777251 2.851597 17 C 3.777721 2.956171 2.598092 3.256199 2.056897 18 H 3.946998 3.302245 2.696156 2.978769 2.422816 19 C 5.110006 4.182112 3.790544 4.511543 2.773004 20 O 6.131862 5.165205 4.539115 5.137402 3.324666 21 O 5.427569 4.542199 4.542467 5.428009 3.655912 22 C 4.510681 3.789979 4.181930 5.109795 3.717068 23 O 5.135992 4.538202 5.164817 6.131370 4.793386 6 7 8 9 10 6 H 0.000000 7 C 2.207232 0.000000 8 H 2.498089 1.124666 0.000000 9 H 2.585775 1.124430 1.801073 0.000000 10 C 3.506724 1.522490 2.178824 2.172528 0.000000 11 H 4.213851 2.172531 2.904204 2.269665 1.124429 12 H 4.170688 2.178826 2.287305 2.904494 1.124670 13 C 3.785021 2.515158 3.280132 3.267067 1.494592 14 H 4.877046 3.506736 4.170993 4.213584 2.207244 15 H 4.407776 4.080354 4.444339 5.100794 3.551257 16 C 3.651572 3.156231 3.390121 4.237224 2.784148 17 C 2.501176 2.784006 2.858365 3.828676 3.155900 18 H 2.548316 3.551042 3.698729 4.471911 4.080297 19 C 2.947577 2.944734 2.426959 3.966723 3.484101 20 O 3.105751 3.473493 2.703255 4.300181 4.337630 21 O 4.098936 3.347159 2.766817 4.393316 3.346465 22 C 4.450374 3.484941 3.333100 4.572884 2.944645 23 O 5.592916 4.338679 4.179071 5.344582 3.473583 11 12 13 14 15 11 H 0.000000 12 H 1.801054 0.000000 13 C 2.138766 2.147178 0.000000 14 H 2.585745 2.498158 1.103412 0.000000 15 H 4.472152 3.699041 2.423000 2.548739 0.000000 16 C 3.828814 2.858308 2.057034 2.501205 1.095795 17 C 4.237058 3.389190 2.851776 3.651646 2.247331 18 H 5.101037 4.443587 3.605880 4.408420 2.652494 19 C 4.572043 3.331297 3.716735 4.449686 3.325095 20 O 5.343494 4.176888 4.793032 5.592165 4.511537 21 O 4.392380 2.765240 3.655262 4.097696 3.322220 22 C 3.966361 2.426644 2.772475 2.946477 2.238171 23 O 4.299815 2.703593 3.323918 3.104176 2.930260 16 17 18 19 20 16 C 0.000000 17 C 1.451349 0.000000 18 H 2.247318 1.095803 0.000000 19 C 2.351202 1.489910 2.238144 0.000000 20 O 3.561583 2.499333 2.930281 1.221402 0.000000 21 O 2.372173 2.372237 3.322153 1.408786 2.232758 22 C 1.489864 2.351258 3.325024 2.279617 3.406561 23 O 2.499278 3.561632 4.511448 3.406584 4.436233 21 22 23 21 O 0.000000 22 C 1.408779 0.000000 23 O 2.232789 1.221404 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): 1.2272849 0.8875030 0.6782966 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 471.2135961514 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000009 0.000000 0.000005 Rot= 1.000000 0.000000 0.000000 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) = -0.587079943191E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-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=2.61D-03 Max=3.15D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.37D-04 Max=6.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.24D-04 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.55D-05 Max=3.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.15D-06 Max=9.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.25D-06 Max=1.70D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.43D-07 Max=2.49D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=4.23D-08 Max=5.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=7.85D-09 Max=1.09D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.43D-09 Max=1.60D-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 1 -0.001403867 0.000422090 0.001591438 2 6 -0.004099606 -0.005246951 -0.003695887 3 6 -0.004086210 0.005246349 -0.003696610 4 1 -0.001401632 -0.000423600 0.001589357 5 6 0.028179877 0.006916448 -0.015118495 6 1 0.000106408 0.000247671 -0.000236721 7 6 -0.000349707 -0.000102548 -0.000086195 8 1 -0.000156945 0.000125660 0.000590297 9 1 -0.000489472 -0.000226410 -0.000703633 10 6 -0.000356066 0.000100528 -0.000092281 11 1 -0.000491754 0.000227271 -0.000705333 12 1 -0.000158235 -0.000125559 0.000591526 13 6 0.028171535 -0.006917892 -0.015137801 14 1 0.000100190 -0.000246644 -0.000233278 15 1 0.001851347 -0.001247535 -0.000818451 16 6 -0.022590761 0.011022050 0.020534716 17 6 -0.022605443 -0.011014919 0.020524665 18 1 0.001849325 0.001248962 -0.000817624 19 6 -0.001228810 -0.000109567 -0.000072082 20 8 0.000799796 0.000658658 -0.000301275 21 8 -0.001233356 -0.000002059 -0.003326586 22 6 -0.001212609 0.000108282 -0.000081990 23 8 0.000805995 -0.000660285 -0.000297758 ------------------------------------------------------------------- Cartesian Forces: Max 0.028179877 RMS 0.007990602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009890 at pt 28 Maximum DWI gradient std dev = 0.008860064 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 0.79591 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.019663 1.268013 -1.341513 2 6 0 -2.382271 0.682695 -0.664788 3 6 0 -2.382628 -0.681353 -0.665406 4 1 0 -3.020364 -1.265717 -1.342627 5 6 0 -1.368819 -1.339688 0.107298 6 1 0 -1.273914 -2.436912 0.030183 7 6 0 -1.031942 -0.761921 1.446619 8 1 0 -0.024129 -1.144027 1.768188 9 1 0 -1.771514 -1.137108 2.205050 10 6 0 -1.031250 0.760662 1.447213 11 1 0 -1.770154 1.135934 2.206251 12 1 0 -0.022959 1.141598 1.768686 13 6 0 -1.368116 1.339787 0.108480 14 1 0 -1.272439 2.437004 0.032231 15 1 0 -0.076626 1.318332 -1.935814 16 6 0 0.174261 0.731960 -1.043171 17 6 0 0.174210 -0.731940 -1.043279 18 1 0 -0.076334 -1.318138 -1.936144 19 6 0 1.357128 -1.139872 -0.231762 20 8 0 1.822490 -2.217832 0.105081 21 8 0 2.010084 -0.000035 0.276095 22 6 0 1.357160 1.139840 -0.231695 23 8 0 1.822458 2.217804 0.105230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.098554 0.000000 3 C 2.159389 1.364048 0.000000 4 H 2.533731 2.159384 1.098552 0.000000 5 C 3.409464 2.390238 1.434672 2.198944 0.000000 6 H 4.319220 3.382808 2.189767 2.511254 1.104017 7 C 3.980621 2.892809 2.508285 3.462301 1.497024 8 H 4.945847 3.849301 3.420375 4.320811 2.145934 9 H 4.463249 3.452634 2.969965 3.763267 2.145639 10 C 3.462395 2.508363 2.892886 3.980703 2.514119 11 H 3.763687 2.970350 3.453125 4.463798 3.270379 12 H 4.320828 3.420342 3.849155 4.945692 3.275413 13 C 2.198918 1.434651 2.390218 3.409441 2.679475 14 H 2.511275 2.189786 3.382804 4.319215 3.778667 15 H 3.002864 2.708419 3.306103 3.961663 3.592929 16 C 3.252308 2.584851 2.945817 3.779685 2.827791 17 C 3.780156 2.946191 2.585105 3.252665 2.018446 18 H 3.962947 3.307117 2.709107 3.003718 2.417982 19 C 5.117202 4.182388 3.792633 4.517997 2.754211 20 O 6.139234 5.165827 4.542844 5.143502 3.309924 21 O 5.433503 4.543585 4.543846 5.433933 3.638702 22 C 4.517156 3.792083 4.182207 5.116990 3.700532 23 O 5.142111 4.541941 5.165437 6.138741 4.779122 6 7 8 9 10 6 H 0.000000 7 C 2.206906 0.000000 8 H 2.500835 1.124766 0.000000 9 H 2.582081 1.123810 1.801181 0.000000 10 C 3.505900 1.522583 2.178338 2.173439 0.000000 11 H 4.212690 2.173443 2.904949 2.273043 1.123810 12 H 4.170493 2.178338 2.285625 2.905229 1.124770 13 C 3.778685 2.514121 3.275708 3.270068 1.497020 14 H 4.873916 3.505917 4.170804 4.212421 2.206913 15 H 4.404600 4.084230 4.448100 5.103781 3.559097 16 C 3.645689 3.144147 3.385620 4.222605 2.766964 17 C 2.481192 2.766820 2.848421 3.808102 3.143810 18 H 2.559745 3.558883 3.708789 4.478381 4.084161 19 C 2.945048 2.944056 2.430574 3.965660 3.483581 20 O 3.105048 3.473785 2.707210 4.300546 4.337807 21 O 4.096766 3.347315 2.770033 4.394802 3.346623 22 C 4.447953 3.484428 3.335197 4.572835 2.943978 23 O 5.591022 4.338858 4.180576 5.346149 3.473878 11 12 13 14 15 11 H 0.000000 12 H 1.801163 0.000000 13 C 2.145654 2.145929 0.000000 14 H 2.582027 2.500910 1.104017 0.000000 15 H 4.478616 3.709101 2.418169 2.560194 0.000000 16 C 3.808239 2.848375 2.018584 2.481250 1.097081 17 C 4.222434 3.384696 2.827963 3.645781 2.250146 18 H 5.104011 4.447349 3.593571 4.405253 2.636470 19 C 4.571991 3.333397 3.700193 4.447286 3.316958 20 O 5.345068 4.178400 4.778769 5.590294 4.502927 21 O 4.393874 2.768468 3.638056 4.095557 3.314362 22 C 3.965311 2.430279 2.753693 2.943990 2.234193 23 O 4.300185 2.707558 3.309182 3.103508 2.929408 16 17 18 19 20 16 C 0.000000 17 C 1.463900 0.000000 18 H 2.250133 1.097091 0.000000 19 C 2.358244 1.491396 2.234169 0.000000 20 O 3.568812 2.498686 2.929434 1.221484 0.000000 21 O 2.376242 2.376314 3.314293 1.408368 2.232277 22 C 1.491345 2.358304 3.316882 2.279712 3.406451 23 O 2.498622 3.568863 4.502833 3.406477 4.435636 21 22 23 21 O 0.000000 22 C 1.408359 0.000000 23 O 2.232310 1.221486 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): 1.2299627 0.8898678 0.6792681 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 471.4699670538 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000041 0.000000 0.000039 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) = -0.645189201438E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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=9.59D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.60D-03 Max=2.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.28D-04 Max=6.16D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.37D-05 Max=3.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.37D-06 Max=7.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.94D-07 Max=1.53D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.91D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=2.65D-08 Max=2.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.30D-09 Max=5.63D-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 1 -0.001715454 0.000542746 0.002007989 2 6 -0.004270999 -0.005067260 -0.003949430 3 6 -0.004255764 0.005066393 -0.003949432 4 1 -0.001713302 -0.000544634 0.002006190 5 6 0.033922506 0.008855755 -0.019195968 6 1 0.000221152 0.000350970 -0.000330099 7 6 -0.000190490 -0.000088790 -0.000649624 8 1 -0.000213424 0.000144495 0.000758580 9 1 -0.000653373 -0.000301487 -0.000993389 10 6 -0.000196252 0.000087843 -0.000654670 11 1 -0.000655463 0.000302479 -0.000994559 12 1 -0.000214422 -0.000144479 0.000759453 13 6 0.033907056 -0.008857601 -0.019216038 14 1 0.000216687 -0.000350110 -0.000328348 15 1 0.001947307 -0.001511367 -0.000740039 16 6 -0.027613519 0.012271678 0.025428161 17 6 -0.027630226 -0.012264963 0.025417336 18 1 0.001946750 0.001513562 -0.000739574 19 6 -0.001835488 -0.000140998 0.000460621 20 8 0.001097016 0.000887433 -0.000542760 21 8 -0.001387541 -0.000002969 -0.004467370 22 6 -0.001817609 0.000139429 0.000451952 23 8 0.001104854 -0.000888125 -0.000538981 ------------------------------------------------------------------- Cartesian Forces: Max 0.033922506 RMS 0.009706346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008190 at pt 45 Maximum DWI gradient std dev = 0.005798763 at pt 24 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 1.06119 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.029826 1.271392 -1.329802 2 6 0 -2.384209 0.680371 -0.666598 3 6 0 -2.384559 -0.679029 -0.667216 4 1 0 -3.030516 -1.269107 -1.330925 5 6 0 -1.352262 -1.335257 0.097750 6 1 0 -1.272288 -2.434912 0.028091 7 6 0 -1.031977 -0.761953 1.446152 8 1 0 -0.025412 -1.143248 1.772705 9 1 0 -1.775528 -1.138933 2.198882 10 6 0 -1.031288 0.760694 1.446743 11 1 0 -1.774179 1.137766 2.200078 12 1 0 -0.024247 1.140818 1.773207 13 6 0 -1.351568 1.335355 0.098923 14 1 0 -1.270834 2.435008 0.030146 15 1 0 -0.066347 1.310068 -1.940224 16 6 0 0.160732 0.737688 -1.030542 17 6 0 0.160673 -0.737665 -1.030655 18 1 0 -0.066055 -1.309860 -1.940553 19 6 0 1.356130 -1.139935 -0.231397 20 8 0 1.822915 -2.217492 0.104847 21 8 0 2.009599 -0.000036 0.274375 22 6 0 1.356170 1.139902 -0.231334 23 8 0 1.822886 2.217464 0.104997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.098165 0.000000 3 C 2.158595 1.359400 0.000000 4 H 2.540499 2.158589 1.098163 0.000000 5 C 3.412733 2.389958 1.442721 2.205000 0.000000 6 H 4.320822 3.379933 2.191740 2.509461 1.104757 7 C 3.978921 2.893534 2.510513 3.458832 1.499816 8 H 4.947983 3.852234 3.425535 4.321922 2.145431 9 H 4.453599 3.448382 2.965965 3.748530 2.152313 10 C 3.458926 2.510590 2.893608 3.979000 2.513129 11 H 3.748940 2.966341 3.448867 4.454144 3.273170 12 H 4.321946 3.425505 3.852088 4.947831 3.271350 13 C 2.204971 1.442698 2.389934 3.412705 2.670613 14 H 2.509485 2.191759 3.379930 4.320817 3.771751 15 H 3.025941 2.718663 3.309254 3.976139 3.578360 16 C 3.248701 2.571472 2.935575 3.781735 2.803444 17 C 3.782206 2.935948 2.571718 3.249043 1.979745 18 H 3.977413 3.310259 2.719337 3.026769 2.410322 19 C 5.124217 4.182469 3.794091 4.524191 2.735302 20 O 6.146513 5.166491 4.545964 5.149434 3.295473 21 O 5.439276 4.544660 4.544915 5.439696 3.621619 22 C 4.523371 3.793555 4.182291 5.124006 3.683791 23 O 5.148060 4.545071 5.166099 6.146020 4.764814 6 7 8 9 10 6 H 0.000000 7 C 2.206226 0.000000 8 H 2.503352 1.124809 0.000000 9 H 2.577817 1.123203 1.801264 0.000000 10 C 3.504647 1.522647 2.177849 2.174440 0.000000 11 H 4.211110 2.174443 2.905831 2.276700 1.123203 12 H 4.169998 2.177849 2.284066 2.906106 1.124813 13 C 3.771766 2.513138 3.271652 3.272869 1.499811 14 H 4.869921 3.504667 4.170312 4.210842 2.206232 15 H 4.399254 4.085738 4.450424 5.104028 3.564333 16 C 3.638632 3.131372 3.380941 4.207136 2.749252 17 C 2.460685 2.749105 2.838654 3.786793 3.131031 18 H 2.568326 3.564123 3.717216 4.481789 4.085663 19 C 2.941578 2.942804 2.434152 3.964031 3.482572 20 O 3.103779 3.473918 2.711470 4.300822 4.337828 21 O 4.093905 3.347352 2.773661 4.396362 3.346663 22 C 4.444703 3.483426 3.337321 4.572371 2.942737 23 O 5.588436 4.338879 4.182325 5.347742 3.474014 11 12 13 14 15 11 H 0.000000 12 H 1.801247 0.000000 13 C 2.152323 2.145425 0.000000 14 H 2.577751 2.503432 1.104756 0.000000 15 H 4.482017 3.717525 2.410509 2.568782 0.000000 16 C 3.786931 2.838616 1.979886 2.460760 1.098501 17 C 4.206962 3.380021 2.803611 3.638732 2.252124 18 H 5.104252 4.449673 3.578990 4.399908 2.619928 19 C 4.571524 3.335523 3.683449 4.444048 3.308481 20 O 5.346666 4.180154 4.764462 5.587721 4.493919 21 O 4.395441 2.772107 3.620980 4.092717 3.306112 22 C 3.963692 2.433873 2.734797 2.940549 2.229981 23 O 4.300464 2.711825 3.294740 3.102263 2.928395 16 17 18 19 20 16 C 0.000000 17 C 1.475353 0.000000 18 H 2.252111 1.098511 0.000000 19 C 2.364969 1.493235 2.229955 0.000000 20 O 3.575619 2.498460 2.928424 1.221506 0.000000 21 O 2.380201 2.380279 3.306038 1.407905 2.231749 22 C 1.493179 2.365034 3.308397 2.279837 3.406312 23 O 2.498388 3.575674 4.493817 3.406340 4.434956 21 22 23 21 O 0.000000 22 C 1.407895 0.000000 23 O 2.231783 1.221508 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): 1.2328960 0.8923717 0.6802764 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 471.7574723962 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000071 0.000000 0.000069 Rot= 1.000000 0.000000 -0.000006 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) = -0.712977488409E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-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=9.84D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.19D-04 Max=5.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.14D-04 Max=9.38D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.21D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.79D-06 Max=6.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.17D-07 Max=1.31D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.57D-07 Max=1.66D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.22D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.46D-09 Max=3.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001921121 0.000634191 0.002355024 2 6 -0.004022266 -0.004463324 -0.003849555 3 6 -0.004005614 0.004461575 -0.003849592 4 1 -0.001918981 -0.000636468 0.002353405 5 6 0.038037838 0.010532347 -0.022613775 6 1 0.000373869 0.000463431 -0.000436744 7 6 0.000069542 -0.000064496 -0.001420377 8 1 -0.000272759 0.000144696 0.000900998 9 1 -0.000806366 -0.000363654 -0.001290963 10 6 0.000063894 0.000064681 -0.001424676 11 1 -0.000808277 0.000364922 -0.001291691 12 1 -0.000273544 -0.000144731 0.000901647 13 6 0.038017054 -0.010533865 -0.022634848 14 1 0.000370318 -0.000462740 -0.000435988 15 1 0.001851292 -0.001707289 -0.000519219 16 6 -0.031408528 0.012663087 0.029340743 17 6 -0.031426520 -0.012656478 0.029328823 18 1 0.001851420 0.001709846 -0.000518989 19 6 -0.002555248 -0.000165008 0.001181884 20 8 0.001372311 0.001114293 -0.000842934 21 8 -0.001433861 -0.000003628 -0.005568164 22 6 -0.002535987 0.000163126 0.001173983 23 8 0.001381535 -0.001114513 -0.000838991 ------------------------------------------------------------------- Cartesian Forces: Max 0.038037838 RMS 0.011004679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005989 at pt 45 Maximum DWI gradient std dev = 0.004170722 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 1.32647 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.039778 1.274820 -1.317669 2 6 0 -2.385791 0.678588 -0.668137 3 6 0 -2.386134 -0.677247 -0.668754 4 1 0 -3.040457 -1.272547 -1.318801 5 6 0 -1.335888 -1.330615 0.087838 6 1 0 -1.270027 -2.432519 0.025664 7 6 0 -1.031889 -0.761971 1.445384 8 1 0 -0.026865 -1.142580 1.777420 9 1 0 -1.779869 -1.140853 2.191867 10 6 0 -1.031201 0.760712 1.445974 11 1 0 -1.778529 1.139693 2.193061 12 1 0 -0.025703 1.140151 1.777925 13 6 0 -1.335203 1.330712 0.089003 14 1 0 -1.268590 2.432619 0.027720 15 1 0 -0.057824 1.301701 -1.942773 16 6 0 0.147156 0.742901 -1.017705 17 6 0 0.147090 -0.742875 -1.017823 18 1 0 -0.057530 -1.301481 -1.943102 19 6 0 1.354919 -1.140003 -0.230745 20 8 0 1.823378 -2.217115 0.104536 21 8 0 2.009159 -0.000037 0.272492 22 6 0 1.354967 1.139969 -0.230686 23 8 0 1.823353 2.217087 0.104687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097763 0.000000 3 C 2.158451 1.355836 0.000000 4 H 2.547368 2.158444 1.097761 0.000000 5 C 3.415697 2.389705 1.449944 2.210783 0.000000 6 H 4.322144 3.377170 2.192918 2.507497 1.105621 7 C 3.976758 2.893999 2.512118 3.454815 1.502897 8 H 4.949853 3.855118 3.430227 4.322639 2.145597 9 H 4.442938 3.443419 2.960683 3.732454 2.158719 10 C 3.454911 2.512195 2.894071 3.976836 2.512173 11 H 3.732859 2.961053 3.443899 4.443482 3.275715 12 H 4.322671 3.430200 3.854972 4.949703 3.267668 13 C 2.210753 1.449918 2.389676 3.415664 2.661327 14 H 2.507525 2.192939 3.377166 4.322139 3.764316 15 H 3.046889 2.726243 3.310648 3.989010 3.561730 16 C 3.244914 2.557764 2.925089 3.783327 2.778689 17 C 3.783799 2.925462 2.558003 3.245242 1.940914 18 H 3.990275 3.311648 2.726908 3.047694 2.399952 19 C 5.130900 4.182284 3.794927 4.529984 2.716297 20 O 6.153582 5.167130 4.548534 5.155094 3.281330 21 O 5.444781 4.545426 4.545674 5.445191 3.604701 22 C 4.529183 3.794405 4.182107 5.130690 3.666871 23 O 5.153737 4.547651 5.166736 6.153089 4.750502 6 7 8 9 10 6 H 0.000000 7 C 2.205232 0.000000 8 H 2.505603 1.124804 0.000000 9 H 2.573087 1.122615 1.801331 0.000000 10 C 3.503005 1.522683 2.177399 2.175502 0.000000 11 H 4.209143 2.175504 2.906863 2.280547 1.122615 12 H 4.169261 2.177398 2.282731 2.907133 1.124808 13 C 3.764329 2.512189 3.267977 3.275424 1.502893 14 H 4.865139 3.503028 4.169578 4.208877 2.205237 15 H 4.391877 4.084992 4.451439 5.101644 3.567036 16 C 3.630471 3.117947 3.376099 4.190860 2.731036 17 C 2.439668 2.730887 2.829029 3.764793 3.117602 18 H 2.573992 3.566831 3.724040 4.482212 4.084913 19 C 2.937122 2.940946 2.437634 3.961811 3.481045 20 O 3.101899 3.473884 2.715984 4.301009 4.337688 21 O 4.090349 3.347266 2.777698 4.397976 3.346579 22 C 4.440606 3.481905 3.339458 4.571445 2.940888 23 O 5.585166 4.338739 4.184340 5.349326 3.473983 11 12 13 14 15 11 H 0.000000 12 H 1.801315 0.000000 13 C 2.158723 2.145591 0.000000 14 H 2.573013 2.505685 1.105619 0.000000 15 H 4.482432 3.724342 2.400136 2.574447 0.000000 16 C 3.764933 2.828998 1.941059 2.439753 1.100012 17 C 4.190685 3.375182 2.778852 3.630575 2.253401 18 H 5.101863 4.450688 3.562350 4.392529 2.603182 19 C 4.570595 3.337660 3.666527 4.439958 3.299818 20 O 5.348255 4.182173 4.750153 5.584460 4.484692 21 O 4.397061 2.776152 3.604069 4.089176 3.297626 22 C 3.961482 2.437369 2.715805 2.936114 2.225619 23 O 4.300655 2.716344 3.280606 3.100401 2.927260 16 17 18 19 20 16 C 0.000000 17 C 1.485777 0.000000 18 H 2.253387 1.100023 0.000000 19 C 2.371355 1.495343 2.225591 0.000000 20 O 3.582016 2.498603 2.927290 1.221490 0.000000 21 O 2.384034 2.384118 3.297547 1.407409 2.231179 22 C 1.495282 2.371425 3.299727 2.279972 3.406141 23 O 2.498524 3.582075 4.484583 3.406171 4.434202 21 22 23 21 O 0.000000 22 C 1.407398 0.000000 23 O 2.231215 1.221492 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): 1.2360828 0.8950137 0.6813232 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 472.0759019490 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000099 0.000000 0.000094 Rot= 1.000000 0.000000 -0.000009 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) = -0.788182005895E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-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=2.02D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=4.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.10D-04 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.09D-05 Max=2.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.55D-06 Max=4.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.93D-07 Max=1.09D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.34D-07 Max=1.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=1.98D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.24D-09 Max=3.64D-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 1 -0.002044322 0.000702164 0.002644231 2 6 -0.003549832 -0.003761701 -0.003554770 3 6 -0.003532021 0.003758729 -0.003555155 4 1 -0.002042143 -0.000704823 0.002642726 5 6 0.041048982 0.011965725 -0.025464801 6 1 0.000543349 0.000573059 -0.000549308 7 6 0.000378831 -0.000036073 -0.002315231 8 1 -0.000332929 0.000129509 0.001016739 9 1 -0.000944533 -0.000411844 -0.001582580 10 6 0.000373087 0.000037441 -0.002318951 11 1 -0.000946302 0.000413427 -0.001582944 12 1 -0.000333538 -0.000129562 0.001017241 13 6 0.041024177 -0.011966702 -0.025487091 14 1 0.000540281 -0.000572490 -0.000549206 15 1 0.001640845 -0.001844695 -0.000231305 16 6 -0.034302857 0.012596546 0.032546378 17 6 -0.034321421 -0.012589791 0.032533144 18 1 0.001641282 0.001847435 -0.000231227 19 6 -0.003345965 -0.000175641 0.001995916 20 8 0.001616408 0.001328469 -0.001178054 21 8 -0.001412744 -0.000004150 -0.006610375 22 6 -0.003325534 0.000173408 0.001988632 23 8 0.001626899 -0.001328439 -0.001174009 ------------------------------------------------------------------- Cartesian Forces: Max 0.041048982 RMS 0.012018111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004258 at pt 45 Maximum DWI gradient std dev = 0.003058417 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 1.59176 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.049418 1.278264 -1.305195 2 6 0 -2.387050 0.677218 -0.669426 3 6 0 -2.387385 -0.675878 -0.670044 4 1 0 -3.050087 -1.276003 -1.306333 5 6 0 -1.319705 -1.325800 0.077641 6 1 0 -1.267156 -2.429793 0.022899 7 6 0 -1.031683 -0.761977 1.444316 8 1 0 -0.028484 -1.142055 1.782268 9 1 0 -1.784492 -1.142826 2.184063 10 6 0 -1.030998 0.760718 1.444905 11 1 0 -1.783160 1.141674 2.185255 12 1 0 -0.027325 1.139626 1.782775 13 6 0 -1.319030 1.325897 0.078796 14 1 0 -1.265732 2.429895 0.024955 15 1 0 -0.050995 1.293346 -1.943653 16 6 0 0.133585 0.747665 -1.004683 17 6 0 0.133511 -0.747637 -1.004807 18 1 0 -0.050700 -1.293113 -1.943982 19 6 0 1.353486 -1.140070 -0.229821 20 8 0 1.823873 -2.216705 0.104147 21 8 0 2.008762 -0.000038 0.270454 22 6 0 1.353542 1.140036 -0.229764 23 8 0 1.823850 2.216677 0.104300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097355 0.000000 3 C 2.158790 1.353096 0.000000 4 H 2.554267 2.158782 1.097354 0.000000 5 C 3.418375 2.389438 1.456493 2.216322 0.000000 6 H 4.323190 3.374461 2.193468 2.505380 1.106598 7 C 3.974122 2.894168 2.513138 3.450253 1.506205 8 H 4.951405 3.857900 3.434469 4.322902 2.146339 9 H 4.431324 3.437738 2.954226 3.715149 2.164837 10 C 3.450350 2.513214 2.894237 3.974199 2.511239 11 H 3.715549 2.954592 3.438215 4.431868 3.277996 12 H 4.322942 3.434446 3.857754 4.951256 3.264361 13 C 2.216290 1.456464 2.389404 3.418336 2.651697 14 H 2.505412 2.193490 3.374457 4.323185 3.756452 15 H 3.065680 2.731377 3.310384 4.000285 3.543329 16 C 3.240887 2.543808 2.914404 3.784440 2.753676 17 C 3.784910 2.914776 2.544039 3.241201 1.902052 18 H 4.001542 3.311378 2.732032 3.066466 2.387133 19 C 5.137152 4.181793 3.795180 4.535285 2.697217 20 O 6.160359 5.167696 4.550628 5.160413 3.267491 21 O 5.449945 4.545900 4.546142 5.450347 3.587968 22 C 4.534503 3.794672 4.181618 5.136944 3.649807 23 O 5.159074 4.549755 5.167300 6.159867 4.736222 6 7 8 9 10 6 H 0.000000 7 C 2.203970 0.000000 8 H 2.507580 1.124758 0.000000 9 H 2.567986 1.122048 1.801389 0.000000 10 C 3.501033 1.522696 2.177016 2.176600 0.000000 11 H 4.206830 2.176602 2.908041 2.284501 1.122049 12 H 4.168344 2.177013 2.281682 2.908308 1.124761 13 C 3.756464 2.511260 3.264677 3.277712 1.506201 14 H 4.859688 3.501058 4.168664 4.206566 2.203975 15 H 4.382708 4.082210 4.451312 5.096860 3.567411 16 C 3.621358 3.103943 3.371114 4.173856 2.712361 17 C 2.418201 2.712210 2.819503 3.742165 3.103595 18 H 2.576903 3.567212 3.729377 4.479886 4.082127 19 C 2.931726 2.938490 2.440973 3.959008 3.479004 20 O 3.099430 3.473685 2.720696 4.301112 4.337392 21 O 4.086150 3.347060 2.782114 4.399618 3.346375 22 C 4.435715 3.479870 3.341588 4.570041 2.938440 23 O 5.581275 4.338444 4.186622 5.350870 3.473787 11 12 13 14 15 11 H 0.000000 12 H 1.801375 0.000000 13 C 2.164838 2.146333 0.000000 14 H 2.567906 2.507664 1.106595 0.000000 15 H 4.480099 3.729673 2.387315 2.577353 0.000000 16 C 3.742307 2.819477 1.902201 2.418292 1.101591 17 C 4.173682 3.370199 2.753836 3.621463 2.254126 18 H 5.097078 4.450560 3.543939 4.383355 2.586459 19 C 4.569190 3.339790 3.649463 4.435072 3.291094 20 O 5.349805 4.184458 4.735875 5.580576 4.475386 21 O 4.398709 2.780575 3.587343 4.084991 3.289029 22 C 3.958689 2.440719 2.696738 2.930736 2.221181 23 O 4.300759 2.721060 3.266778 3.097947 2.926038 16 17 18 19 20 16 C 0.000000 17 C 1.495301 0.000000 18 H 2.254111 1.101603 0.000000 19 C 2.377418 1.497647 2.221150 0.000000 20 O 3.588046 2.499053 2.926069 1.221451 0.000000 21 O 2.387744 2.387835 3.288943 1.406888 2.230573 22 C 1.497582 2.377493 3.290995 2.280106 3.405939 23 O 2.498968 3.588108 4.475268 3.405970 4.433383 21 22 23 21 O 0.000000 22 C 1.406875 0.000000 23 O 2.230611 1.221452 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): 1.2395050 0.8977848 0.6824059 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 472.4233774247 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000124 0.000000 0.000114 Rot= 1.000000 0.000000 -0.000011 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) = -0.869235111481E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-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=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.03D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.06D-04 Max=6.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.99D-05 Max=2.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.42D-06 Max=3.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.06D-07 Max=9.12D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.83D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=3.45D-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 1 -0.002105815 0.000752610 0.002886902 2 6 -0.002978200 -0.003110173 -0.003166305 3 6 -0.002959411 0.003105799 -0.003167135 4 1 -0.002103566 -0.000755640 0.002885467 5 6 0.043260519 0.013157140 -0.027800905 6 1 0.000712866 0.000672523 -0.000660997 7 6 0.000701059 -0.000006886 -0.003266371 8 1 -0.000392318 0.000103086 0.001107085 9 1 -0.001065945 -0.000446972 -0.001859384 10 6 0.000695128 0.000009461 -0.003269666 11 1 -0.001067609 0.000448875 -0.001859452 12 1 -0.000392777 -0.000103125 0.001107490 13 6 0.043232968 -0.013157666 -0.027824712 14 1 0.000710039 -0.000672043 -0.000661354 15 1 0.001375226 -0.001937585 0.000074998 16 6 -0.036488900 0.012315460 0.035192665 17 6 -0.036507260 -0.012308246 0.035177779 18 1 0.001375779 0.001940419 0.000074960 19 6 -0.004163384 -0.000173941 0.002838808 20 8 0.001824616 0.001525102 -0.001530273 21 8 -0.001357351 -0.000004592 -0.007585531 22 6 -0.004141984 0.000171336 0.002832114 23 8 0.001836319 -0.001524941 -0.001526183 ------------------------------------------------------------------- Cartesian Forces: Max 0.043260519 RMS 0.012817444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003466 at pt 29 Maximum DWI gradient std dev = 0.002300394 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 1.85706 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.058697 1.281707 -1.292419 2 6 0 -2.388022 0.676154 -0.670496 3 6 0 -2.388351 -0.674816 -0.671114 4 1 0 -3.059356 -1.279460 -1.293563 5 6 0 -1.303714 -1.320854 0.067228 6 1 0 -1.263731 -2.426793 0.019814 7 6 0 -1.031373 -0.761972 1.442958 8 1 0 -0.030268 -1.141690 1.787199 9 1 0 -1.789357 -1.144821 2.175529 10 6 0 -1.030690 0.760715 1.443546 11 1 0 -1.788033 1.143678 2.176721 12 1 0 -0.029110 1.139260 1.787708 13 6 0 -1.303049 1.320951 0.068375 14 1 0 -1.262318 2.426898 0.021868 15 1 0 -0.045708 1.285059 -1.943091 16 6 0 0.120059 0.752052 -0.991499 17 6 0 0.119979 -0.752021 -0.991628 18 1 0 -0.045409 -1.284814 -1.943421 19 6 0 1.351835 -1.140133 -0.228641 20 8 0 1.824393 -2.216266 0.103684 21 8 0 2.008403 -0.000040 0.268270 22 6 0 1.351899 1.140097 -0.228586 23 8 0 1.824373 2.216238 0.103838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096945 0.000000 3 C 2.159483 1.350970 0.000000 4 H 2.561167 2.159474 1.096943 0.000000 5 C 3.420808 2.389142 1.462515 2.221654 0.000000 6 H 4.323984 3.371771 2.193531 2.503119 1.107677 7 C 3.971014 2.894027 2.513620 3.445150 1.509686 8 H 4.952604 3.860548 3.438289 4.322667 2.147572 9 H 4.418815 3.431356 2.946705 3.696704 2.170661 10 C 3.445250 2.513697 2.894093 3.971091 2.510323 11 H 3.697104 2.947068 3.431832 4.419359 3.280007 12 H 4.322716 3.438270 3.860401 4.952457 3.261415 13 C 2.221621 1.462484 2.389102 3.420764 2.641805 14 H 2.503156 2.193555 3.371765 4.323979 3.748255 15 H 3.082449 2.734356 3.308627 4.010077 3.523456 16 C 3.236600 2.529679 2.903570 3.785098 2.728547 17 C 3.785566 2.903942 2.529903 3.236901 1.863236 18 H 4.011326 3.309617 2.735002 3.083215 2.372201 19 C 5.142930 4.180989 3.794904 4.540053 2.678085 20 O 6.166805 5.168161 4.552317 5.165356 3.253943 21 O 5.454734 4.546105 4.546340 5.455128 3.571426 22 C 4.539290 3.794409 4.180815 5.142723 3.632639 23 O 5.164035 4.551454 5.167765 6.166315 4.722001 6 7 8 9 10 6 H 0.000000 7 C 2.202490 0.000000 8 H 2.509297 1.124678 0.000000 9 H 2.562585 1.121505 1.801446 0.000000 10 C 3.498790 1.522687 2.176715 2.177715 0.000000 11 H 4.204213 2.177715 2.909359 2.288500 1.121506 12 H 4.167310 2.176710 2.280951 2.909623 1.124681 13 C 3.748265 2.510350 3.261737 3.279730 1.509682 14 H 4.853692 3.498818 4.167633 4.203951 2.202496 15 H 4.372005 4.077646 4.450215 5.089957 3.565731 16 C 3.611466 3.089441 3.366009 4.156208 2.693277 17 C 2.396358 2.693124 2.810035 3.718970 3.089090 18 H 2.577346 3.565536 3.733395 4.475120 4.077561 19 C 2.925476 2.935461 2.444140 3.955647 3.476472 20 O 3.096427 3.473331 2.725565 4.301131 4.336951 21 O 4.081387 3.346740 2.786878 4.401266 3.346059 22 C 4.430116 3.477343 3.343700 4.568163 2.935420 23 O 5.576844 4.338003 4.189162 5.352352 3.473436 11 12 13 14 15 11 H 0.000000 12 H 1.801433 0.000000 13 C 2.170659 2.147566 0.000000 14 H 2.562503 2.509383 1.107673 0.000000 15 H 4.475326 3.733683 2.372380 2.577790 0.000000 16 C 3.719113 2.810012 1.863388 2.396453 1.103224 17 C 4.156034 3.365097 2.728704 3.611571 2.254424 18 H 5.090175 4.449463 3.524058 4.372645 2.569873 19 C 4.567311 3.341901 3.632294 4.429476 3.282380 20 O 5.351292 4.187000 4.721657 5.576150 4.466077 21 O 4.400364 2.785346 3.570810 4.080240 3.280391 22 C 3.955337 2.443896 2.677619 2.924503 2.216719 23 O 4.300780 2.725931 3.253239 3.094957 2.924759 16 17 18 19 20 16 C 0.000000 17 C 1.504073 0.000000 18 H 2.254408 1.103237 0.000000 19 C 2.383188 1.500083 2.216685 0.000000 20 O 3.593757 2.499750 2.924791 1.221398 0.000000 21 O 2.391338 2.391435 3.280299 1.406348 2.229935 22 C 1.500015 2.383269 3.282274 2.280230 3.405705 23 O 2.499658 3.593823 4.465951 3.405739 4.432504 21 22 23 21 O 0.000000 22 C 1.406334 0.000000 23 O 2.229976 1.221400 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): 1.2431385 0.9006724 0.6835199 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 472.7973499665 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000144 0.000000 0.000129 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) = -0.954848839905E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-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=9.96D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.98D-04 Max=4.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.03D-04 Max=6.28D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.31D-06 Max=3.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.44D-07 Max=7.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.08D-07 Max=9.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.72D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=2.93D-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 1 -0.002120723 0.000789994 0.003090939 2 6 -0.002375231 -0.002551451 -0.002737856 3 6 -0.002355653 0.002545578 -0.002739116 4 1 -0.002118388 -0.000793378 0.003089538 5 6 0.044761863 0.014079251 -0.029606704 6 1 0.000871191 0.000756820 -0.000766509 7 6 0.001012290 0.000021598 -0.004222018 8 1 -0.000449890 0.000069168 0.001174009 9 1 -0.001169995 -0.000470431 -0.002115407 10 6 0.001006152 -0.000017819 -0.004225040 11 1 -0.001171588 0.000472642 -0.002115250 12 1 -0.000450223 -0.000069170 0.001174354 13 6 0.044733004 -0.014079639 -0.029632443 14 1 0.000868463 -0.000756417 -0.000767199 15 1 0.001094202 -0.001997616 0.000370487 16 6 -0.038006517 0.011922148 0.037298276 17 6 -0.038023700 -0.011914061 0.037281272 18 1 0.001094774 0.002000503 0.000370338 19 6 -0.004968761 -0.000163687 0.003670952 20 8 0.001996115 0.001701414 -0.001886335 21 8 -0.001289789 -0.000004980 -0.008488908 22 6 -0.004946604 0.000160738 0.003664865 23 8 0.002009011 -0.001701206 -0.001882245 ------------------------------------------------------------------- Cartesian Forces: Max 0.044761863 RMS 0.013415322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003649 at pt 19 Maximum DWI gradient std dev = 0.001800801 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 2.12236 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.067617 1.285155 -1.279331 2 6 0 -2.388746 0.675316 -0.671371 3 6 0 -2.389068 -0.673981 -0.671990 4 1 0 -3.068266 -1.282922 -1.280481 5 6 0 -1.287911 -1.315818 0.056660 6 1 0 -1.259811 -2.423579 0.016424 7 6 0 -1.030970 -0.761958 1.441321 8 1 0 -0.032218 -1.141490 1.792185 9 1 0 -1.794445 -1.146820 2.166298 10 6 0 -1.030289 0.760702 1.441907 11 1 0 -1.793127 1.145686 2.167492 12 1 0 -0.031062 1.139060 1.792694 13 6 0 -1.287256 1.315915 0.057797 14 1 0 -1.258410 2.423685 0.018475 15 1 0 -0.041759 1.276844 -1.941311 16 6 0 0.106617 0.756127 -0.978166 17 6 0 0.106531 -0.756093 -0.978301 18 1 0 -0.041458 -1.276587 -1.941642 19 6 0 1.349970 -1.140189 -0.227219 20 8 0 1.824934 -2.215800 0.103144 21 8 0 2.008075 -0.000041 0.265939 22 6 0 1.350042 1.140152 -0.227167 23 8 0 1.824918 2.215772 0.103299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096533 0.000000 3 C 2.160441 1.349297 0.000000 4 H 2.568078 2.160430 1.096532 0.000000 5 C 3.423052 2.388824 1.468139 2.226813 0.000000 6 H 4.324564 3.369081 2.193223 2.500714 1.108848 7 C 3.967436 2.893576 2.513613 3.439504 1.513296 8 H 4.953429 3.863045 3.441724 4.321905 2.149232 9 H 4.405432 3.424287 2.938202 3.677150 2.176169 10 C 3.439607 2.513691 2.893641 3.967512 2.509425 11 H 3.677549 2.938563 3.424761 4.405977 3.281746 12 H 4.321962 3.441708 3.862898 4.953283 3.258820 13 C 2.226779 1.468106 2.388779 3.423002 2.631733 14 H 2.500756 2.193249 3.369074 4.324558 3.739814 15 H 3.097435 2.735495 3.305564 4.018563 3.502382 16 C 3.232079 2.515450 2.892645 3.785366 2.703428 17 C 3.785833 2.893017 2.515667 3.232368 1.824529 18 H 4.019803 3.306550 2.736132 3.098184 2.355503 19 C 5.148234 4.179872 3.794150 4.544287 2.658919 20 O 6.172923 5.168513 4.553663 5.169921 3.240668 21 O 5.459143 4.546064 4.546292 5.459528 3.555079 22 C 4.543544 3.793670 4.179700 5.148030 3.615403 23 O 5.168618 4.552810 5.168116 6.172435 4.707866 6 7 8 9 10 6 H 0.000000 7 C 2.200837 0.000000 8 H 2.510789 1.124569 0.000000 9 H 2.556933 1.120985 1.801509 0.000000 10 C 3.496331 1.522660 2.176505 2.178834 0.000000 11 H 4.201330 2.178833 2.910813 2.292507 1.120985 12 H 4.166216 2.176499 2.280550 2.911074 1.124572 13 C 3.739823 2.509457 3.259149 3.281475 1.513292 14 H 4.847265 3.496361 4.166541 4.201070 2.200844 15 H 4.359990 4.071541 4.448305 5.081192 3.562269 16 C 3.600953 3.074508 3.360813 4.137982 2.673823 17 C 2.374212 2.673670 2.800602 3.695252 3.074156 18 H 2.575655 3.562080 3.736281 4.468218 4.071454 19 C 2.918461 2.931887 2.447129 3.951749 3.473472 20 O 3.092951 3.472831 2.730570 4.301073 4.336375 21 O 4.076135 3.346317 2.791976 4.402912 3.345637 22 C 4.423896 3.474348 3.345790 4.565821 2.931854 23 O 5.571955 4.337426 4.191956 5.353763 3.472939 11 12 13 14 15 11 H 0.000000 12 H 1.801497 0.000000 13 C 2.176165 2.149225 0.000000 14 H 2.556849 2.510877 1.108843 0.000000 15 H 4.468417 3.736562 2.355679 2.576091 0.000000 16 C 3.695395 2.800582 1.824681 2.374309 1.104903 17 C 4.137811 3.359904 2.703582 3.601057 2.254376 18 H 5.081410 4.447553 3.502975 4.360624 2.553431 19 C 4.564968 3.343991 3.615057 4.423258 3.273693 20 O 5.352708 4.189795 4.707524 5.571265 4.456781 21 O 4.402015 2.790450 3.554472 4.074999 3.271729 22 C 3.951447 2.446894 2.658465 2.917502 2.212258 23 O 4.300724 2.730938 3.239975 3.091494 2.923439 16 17 18 19 20 16 C 0.000000 17 C 1.512219 0.000000 18 H 2.254360 1.104916 0.000000 19 C 2.388695 1.502596 2.212221 0.000000 20 O 3.599193 2.500635 2.923472 1.221339 0.000000 21 O 2.394813 2.394915 3.271631 1.405790 2.229267 22 C 1.502525 2.388780 3.273580 2.280341 3.405443 23 O 2.500538 3.599263 4.456648 3.405480 4.431572 21 22 23 21 O 0.000000 22 C 1.405774 0.000000 23 O 2.229311 1.221340 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): 1.2469609 0.9036641 0.6846595 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 473.1953831883 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000162 0.000000 0.000141 Rot= 1.000000 0.000000 -0.000014 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) = -0.104367256577 A.U. after 12 cycles NFock= 11 Conv=0.84D-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=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.93D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=6.09D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.86D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=2.97D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.02D-07 Max=6.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.01D-07 Max=8.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.64D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002098894 0.000816677 0.003260097 2 6 -0.001776857 -0.002083011 -0.002293492 3 6 -0.001756693 0.002075582 -0.002295157 4 1 -0.002096472 -0.000820394 0.003258703 5 6 0.045475045 0.014671408 -0.030795866 6 1 0.001010868 0.000821009 -0.000861696 7 6 0.001294694 0.000048550 -0.005141042 8 1 -0.000504945 0.000030595 0.001218989 9 1 -0.001256449 -0.000482961 -0.002345158 10 6 0.001288380 -0.000043597 -0.005143978 11 1 -0.001258003 0.000485462 -0.002344851 12 1 -0.000505172 -0.000030536 0.001219309 13 6 0.045446560 -0.014672135 -0.030823996 14 1 0.001008166 -0.000820687 -0.000862638 15 1 0.000822812 -0.002031641 0.000637087 16 6 -0.038763977 0.011423078 0.038773981 17 6 -0.038778785 -0.011413604 0.038754307 18 1 0.000823365 0.002034569 0.000636801 19 6 -0.005727363 -0.000149462 0.004467498 20 8 0.002132499 0.001854292 -0.002235575 21 8 -0.001220705 -0.000005314 -0.009313881 22 6 -0.005704662 0.000146194 0.004462084 23 8 0.002146588 -0.001854076 -0.002231527 ------------------------------------------------------------------- Cartesian Forces: Max 0.045475045 RMS 0.013779249 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004393 at pt 28 Maximum DWI gradient std dev = 0.001494726 at pt 47 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.38767 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.076227 1.288630 -1.265852 2 6 0 -2.389254 0.674646 -0.672076 3 6 0 -2.389568 -0.673314 -0.672695 4 1 0 -3.076866 -1.286413 -1.267007 5 6 0 -1.272295 -1.310731 0.045987 6 1 0 -1.255440 -2.420201 0.012735 7 6 0 -1.030484 -0.761935 1.439408 8 1 0 -0.034350 -1.141457 1.797224 9 1 0 -1.799764 -1.148813 2.156362 10 6 0 -1.029805 0.760681 1.439994 11 1 0 -1.798452 1.147690 2.157557 12 1 0 -0.033194 1.139028 1.797735 13 6 0 -1.271649 1.310828 0.047114 14 1 0 -1.254050 2.420308 0.014781 15 1 0 -0.038935 1.268660 -1.938507 16 6 0 0.093297 0.759938 -0.964689 17 6 0 0.093207 -0.759900 -0.964832 18 1 0 -0.038632 -1.268391 -1.938840 19 6 0 1.347891 -1.140240 -0.225558 20 8 0 1.825496 -2.215306 0.102526 21 8 0 2.007772 -0.000042 0.263449 22 6 0 1.347971 1.140202 -0.225507 23 8 0 1.825484 2.215278 0.102682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096119 0.000000 3 C 2.161610 1.347961 0.000000 4 H 2.575043 2.161598 1.096118 0.000000 5 C 3.425167 2.388501 1.473467 2.231820 0.000000 6 H 4.324982 3.366389 2.192641 2.498160 1.110095 7 C 3.963371 2.892816 2.513154 3.433285 1.516994 8 H 4.953864 3.865390 3.444809 4.320582 2.151276 9 H 4.391131 3.416514 2.928743 3.656417 2.181312 10 C 3.433391 2.513233 2.892879 3.963446 2.508546 11 H 3.656815 2.929102 3.416987 4.391679 3.283201 12 H 4.320647 3.444798 3.865243 4.953720 3.256580 13 C 2.231787 1.473432 2.388449 3.425110 2.621560 14 H 2.498208 2.192668 3.366381 4.324976 3.731214 15 H 3.110949 2.735087 3.301367 4.025957 3.480324 16 C 3.227398 2.501191 2.881682 3.785351 2.678429 17 C 3.785815 2.882055 2.501402 3.227675 1.785992 18 H 4.027189 3.302349 2.735716 3.111679 2.337361 19 C 5.153100 4.178450 3.792961 4.548017 2.639731 20 O 6.178747 5.168747 4.554720 5.174129 3.227656 21 O 5.463193 4.545794 4.546016 5.463569 3.538931 22 C 4.547293 3.792494 4.178279 5.152898 3.598135 23 O 5.172845 4.553879 5.168350 6.178262 4.693846 6 7 8 9 10 6 H 0.000000 7 C 2.199056 0.000000 8 H 2.512100 1.124434 0.000000 9 H 2.551050 1.120487 1.801588 0.000000 10 C 3.493707 1.522616 2.176390 2.179951 0.000000 11 H 4.198211 2.179950 2.912403 2.296504 1.120488 12 H 4.165119 2.176383 2.280485 2.912662 1.124437 13 C 3.731222 2.508583 3.256915 3.282936 1.516991 14 H 4.840509 3.493739 4.165446 4.197952 2.199063 15 H 4.346829 4.064086 4.445714 5.070765 3.557265 16 C 3.589948 3.059193 3.355557 4.119220 2.654027 17 C 2.351826 2.653876 2.791202 3.671028 3.058841 18 H 2.572146 3.557081 3.738222 4.459436 4.063997 19 C 2.910741 2.927779 2.449947 3.947322 3.470014 20 O 3.089047 3.472198 2.735723 4.300949 4.335673 21 O 4.070452 3.345797 2.797420 4.404558 3.345121 22 C 4.417123 3.470895 3.347868 4.563017 2.927755 23 O 5.566673 4.336725 4.195012 5.355104 3.472309 11 12 13 14 15 11 H 0.000000 12 H 1.801578 0.000000 13 C 2.181308 2.151269 0.000000 14 H 2.550964 2.512189 1.110090 0.000000 15 H 4.459628 3.738495 2.337532 2.572573 0.000000 16 C 3.671170 2.791182 1.786143 2.351922 1.106619 17 C 4.119052 3.354651 2.678579 3.590051 2.254010 18 H 5.070985 4.444962 3.480907 4.347456 2.537051 19 C 4.562164 3.346068 3.597787 4.416487 3.265008 20 O 5.354054 4.192854 4.693506 5.565988 4.447465 21 O 4.403667 2.795901 3.538331 4.069326 3.263009 22 C 3.947028 2.449720 2.639289 2.909797 2.207800 23 O 4.300601 2.736093 3.226973 3.087603 2.922088 16 17 18 19 20 16 C 0.000000 17 C 1.519838 0.000000 18 H 2.253994 1.106632 0.000000 19 C 2.393950 1.505130 2.207760 0.000000 20 O 3.604378 2.501657 2.922122 1.221275 0.000000 21 O 2.398147 2.398253 3.262906 1.405212 2.228568 22 C 1.505057 2.394039 3.264888 2.280442 3.405154 23 O 2.501553 3.604450 4.447324 3.405193 4.430584 21 22 23 21 O 0.000000 22 C 1.405195 0.000000 23 O 2.228614 1.221276 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): 1.2509566 0.9067500 0.6858189 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 473.6156599191 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000177 0.000000 0.000150 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) = -0.113404047339 A.U. after 12 cycles NFock= 11 Conv=0.70D-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=9.53D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=4.22D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.96D-05 Max=5.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.82D-05 Max=1.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.74D-07 Max=5.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.66D-08 Max=8.24D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.58D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-09 Max=2.21D-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 1 -0.002046043 0.000832777 0.003393816 2 6 -0.001204691 -0.001688035 -0.001840537 3 6 -0.001184231 0.001679011 -0.001842544 4 1 -0.002043549 -0.000836797 0.003392403 5 6 0.045202056 0.014840973 -0.031220241 6 1 0.001125993 0.000858964 -0.000942821 7 6 0.001531171 0.000072860 -0.005986564 8 1 -0.000556870 -0.000010650 0.001242287 9 1 -0.001324586 -0.000484015 -0.002541668 10 6 0.001524752 -0.000066784 -0.005989611 11 1 -0.001326128 0.000486786 -0.002541298 12 1 -0.000557014 0.000010790 0.001242605 13 6 0.045175796 -0.014842619 -0.031251116 14 1 0.001123283 -0.000858744 -0.000943954 15 1 0.000576736 -0.002041313 0.000861705 16 6 -0.038568442 0.010765849 0.039446021 17 6 -0.038579548 -0.010754431 0.039423226 18 1 0.000577268 0.002044292 0.000861247 19 6 -0.006403865 -0.000136020 0.005210665 20 8 0.002236566 0.001978614 -0.002567947 21 8 -0.001149632 -0.000005602 -0.010047719 22 6 -0.006380899 0.000132522 0.005206031 23 8 0.002251877 -0.001978427 -0.002563987 ------------------------------------------------------------------- Cartesian Forces: Max 0.045202056 RMS 0.013844036 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= -0.0026617714 Current lowest Hessian eigenvalue = 0.0002903126 Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005540 at pt 28 Maximum DWI gradient std dev = 0.001350529 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.65299 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.084618 1.292171 -1.251823 2 6 0 -2.389572 0.674103 -0.672626 3 6 0 -2.389880 -0.672774 -0.673246 4 1 0 -3.085247 -1.289970 -1.252984 5 6 0 -1.256876 -1.305639 0.035252 6 1 0 -1.250631 -2.416706 0.008725 7 6 0 -1.029923 -0.761904 1.437209 8 1 0 -0.036697 -1.141598 1.802345 9 1 0 -1.805361 -1.150798 2.145648 10 6 0 -1.029247 0.760652 1.437793 11 1 0 -1.804056 1.149687 2.146845 12 1 0 -0.035542 1.139170 1.802858 13 6 0 -1.256239 1.305735 0.036368 14 1 0 -1.249252 2.416814 0.010767 15 1 0 -0.037031 1.260424 -1.934838 16 6 0 0.080152 0.763511 -0.951065 17 6 0 0.080059 -0.763469 -0.951216 18 1 0 -0.036726 -1.260142 -1.935173 19 6 0 1.345585 -1.140287 -0.223642 20 8 0 1.826085 -2.214782 0.101822 21 8 0 2.007487 -0.000044 0.260767 22 6 0 1.345673 1.140248 -0.223592 23 8 0 1.826077 2.214754 0.101979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095703 0.000000 3 C 2.162965 1.346877 0.000000 4 H 2.582141 2.162952 1.095702 0.000000 5 C 3.427217 2.388194 1.478575 2.236680 0.000000 6 H 4.325304 3.363707 2.191865 2.495448 1.111401 7 C 3.958773 2.891740 2.512259 3.426419 1.520737 8 H 4.953886 3.867592 3.447581 4.318646 2.153686 9 H 4.375775 3.407966 2.918276 3.634306 2.185998 10 C 3.426528 2.512338 2.891802 3.958847 2.507688 11 H 3.634705 2.918634 3.408440 4.376324 3.284335 12 H 4.318720 3.447573 3.867445 4.953745 3.254717 13 C 2.236646 1.478538 2.388135 3.427154 2.611375 14 H 2.495501 2.191893 3.363697 4.325297 3.722542 15 H 3.123348 2.733386 3.296174 4.032499 3.457449 16 C 3.222686 2.486978 2.870741 3.785193 2.653648 17 C 3.785657 2.871115 2.487185 3.222953 1.747702 18 H 4.033722 3.297152 2.734007 3.124060 2.318062 19 C 5.157587 4.176721 3.791360 4.551288 2.620529 20 O 6.184341 5.168867 4.555533 5.178026 3.214906 21 O 5.466926 4.545308 4.545523 5.467293 3.522997 22 C 4.550584 3.790907 4.176552 5.157388 3.580870 23 O 5.176762 4.554703 5.168470 6.183859 4.679981 6 7 8 9 10 6 H 0.000000 7 C 2.197191 0.000000 8 H 2.513286 1.124273 0.000000 9 H 2.544934 1.120013 1.801697 0.000000 10 C 3.490967 1.522556 2.176375 2.181067 0.000000 11 H 4.194877 2.181065 2.914142 2.300485 1.120014 12 H 4.164085 2.176367 2.280768 2.914398 1.124276 13 C 3.722548 2.507729 3.255057 3.284076 1.520735 14 H 4.833521 3.491001 4.164413 4.194619 2.197198 15 H 4.332615 4.055409 4.442549 5.058789 3.550902 16 C 3.578542 3.043519 3.350278 4.099923 2.633898 17 C 2.329252 2.633749 2.781854 3.646286 3.043168 18 H 2.567089 3.550724 3.739398 4.448947 4.055319 19 C 2.902340 2.923121 2.452617 3.942348 3.466088 20 O 3.084740 3.471440 2.741069 4.300778 4.334853 21 O 4.064372 3.345192 2.803266 4.406225 3.344518 22 C 4.409840 3.466972 3.349954 4.559737 2.923104 23 O 5.561048 4.335905 4.198366 5.356386 3.471554 11 12 13 14 15 11 H 0.000000 12 H 1.801687 0.000000 13 C 2.185993 2.153679 0.000000 14 H 2.544847 2.513375 1.111396 0.000000 15 H 4.449131 3.739662 2.318226 2.567507 0.000000 16 C 3.646425 2.781833 1.747848 2.329345 1.108361 17 C 4.099760 3.349376 2.653793 3.578642 2.253301 18 H 5.059012 4.441798 3.458021 4.333233 2.520566 19 C 4.558884 3.348154 3.580519 4.409206 3.256261 20 O 5.355342 4.196209 4.679642 5.560366 4.438045 21 O 4.405341 2.801753 3.522403 4.063256 3.254153 22 C 3.942061 2.452398 2.620098 2.901410 2.203332 23 O 4.300431 2.741441 3.214233 3.083310 2.920709 16 17 18 19 20 16 C 0.000000 17 C 1.526980 0.000000 18 H 2.253287 1.108375 0.000000 19 C 2.398940 1.507618 2.203290 0.000000 20 O 3.609305 2.502760 2.920745 1.221207 0.000000 21 O 2.401285 2.401395 3.254045 1.404607 2.227832 22 C 1.507544 2.399032 3.256134 2.280535 3.404837 23 O 2.502651 3.609378 4.437897 3.404879 4.429536 21 22 23 21 O 0.000000 22 C 1.404588 0.000000 23 O 2.227881 1.221207 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): 1.2551209 0.9099242 0.6869922 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 474.0572826462 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000192 0.000000 0.000157 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) = -0.122379861026 A.U. after 12 cycles NFock= 11 Conv=0.62D-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=9.76D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.86D-04 Max=4.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.83D-05 Max=5.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=1.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.07D-06 Max=2.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.74D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.34D-08 Max=8.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.52D-08 Max=9.58D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001964756 0.000836005 0.003486913 2 6 -0.000676913 -0.001348212 -0.001377000 3 6 -0.000656527 0.001337555 -0.001379276 4 1 -0.001962220 -0.000840286 0.003485466 5 6 0.043666943 0.014469986 -0.030687131 6 1 0.001210291 0.000862736 -0.001005789 7 6 0.001701047 0.000092399 -0.006719795 8 1 -0.000604865 -0.000053167 0.001242502 9 1 -0.001372500 -0.000471423 -0.002694734 10 6 0.001694629 -0.000085279 -0.006723172 11 1 -0.001374055 0.000474436 -0.002694396 12 1 -0.000604949 0.000053409 0.001242840 13 6 0.043644689 -0.014473107 -0.030720759 14 1 0.001207578 -0.000862648 -0.001007066 15 1 0.000366730 -0.002023340 0.001032378 16 6 -0.037160179 0.009865811 0.039078881 17 6 -0.037166346 -0.009851946 0.039052799 18 1 0.000367255 0.002026393 0.001031707 19 6 -0.006956838 -0.000128423 0.005883662 20 8 0.002311647 0.002065831 -0.002872096 21 8 -0.001064954 -0.000005830 -0.010667611 22 6 -0.006933930 0.000124797 0.005879952 23 8 0.002328223 -0.002065696 -0.002868278 ------------------------------------------------------------------- Cartesian Forces: Max 0.043666943 RMS 0.013523321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006938 at pt 19 Maximum DWI gradient std dev = 0.001362975 at pt 36 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.91830 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.092933 1.295832 -1.236975 2 6 0 -2.389722 0.673655 -0.673025 3 6 0 -2.390023 -0.672330 -0.673646 4 1 0 -3.093551 -1.293650 -1.238143 5 6 0 -1.241683 -1.300597 0.024492 6 1 0 -1.245361 -2.413149 0.004344 7 6 0 -1.029297 -0.761866 1.434689 8 1 0 -0.039323 -1.141929 1.807609 9 1 0 -1.811334 -1.152771 2.134003 10 6 0 -1.028623 0.760617 1.435272 11 1 0 -1.810036 1.151673 2.135200 12 1 0 -0.038168 1.139501 1.808123 13 6 0 -1.241053 1.300691 0.025596 14 1 0 -1.243993 2.413257 0.006380 15 1 0 -0.035856 1.252015 -1.930417 16 6 0 0.067260 0.766845 -0.937273 17 6 0 0.067165 -0.766798 -0.937435 18 1 0 -0.035549 -1.251720 -1.930756 19 6 0 1.343023 -1.140336 -0.221427 20 8 0 1.826714 -2.214221 0.101014 21 8 0 2.007219 -0.000046 0.257837 22 6 0 1.343119 1.140295 -0.221378 23 8 0 1.826710 2.214193 0.101172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095285 0.000000 3 C 2.164506 1.345986 0.000000 4 H 2.589483 2.164492 1.095284 0.000000 5 C 3.429267 2.387927 1.483509 2.241364 0.000000 6 H 4.325614 3.361064 2.190975 2.492561 1.112740 7 C 3.953544 2.890318 2.510910 3.418768 1.524465 8 H 4.953454 3.869660 3.450064 4.316010 2.156468 9 H 4.359087 3.398495 2.906647 3.610442 2.190066 10 C 3.418880 2.510990 2.890378 3.953618 2.506850 11 H 3.610841 2.907003 3.398969 4.359640 3.285079 12 H 4.316093 3.450061 3.869514 4.953316 3.253286 13 C 2.241332 1.483471 2.387862 3.429197 2.601289 14 H 2.492619 2.191004 3.361052 4.325605 3.713899 15 H 3.135044 2.730608 3.290088 4.038459 3.433878 16 C 3.218146 2.472907 2.859888 3.785087 2.629191 17 C 3.785550 2.860264 2.473111 3.218404 1.709775 18 H 4.039672 3.291062 2.731220 3.135737 2.297856 19 C 5.161778 4.174672 3.789348 4.554163 2.601320 20 O 6.189799 5.168878 4.556138 5.181679 3.202440 21 O 5.470403 4.544609 4.544817 5.470761 3.507314 22 C 4.553480 3.788910 4.174506 5.161583 3.563651 23 O 5.180436 4.555320 5.168481 6.189322 4.666334 6 7 8 9 10 6 H 0.000000 7 C 2.195292 0.000000 8 H 2.514417 1.124084 0.000000 9 H 2.538567 1.119566 1.801853 0.000000 10 C 3.488169 1.522483 2.176472 2.182181 0.000000 11 H 4.191343 2.182178 2.916050 2.304445 1.119567 12 H 4.163203 2.176462 2.281431 2.916304 1.124087 13 C 3.713904 2.506896 3.253632 3.284825 1.524465 14 H 4.826406 3.488204 4.163532 4.191086 2.195298 15 H 4.317364 4.045563 4.438898 5.045277 3.543292 16 C 3.566788 3.027474 3.345020 4.080046 2.613421 17 C 2.306544 2.613278 2.772603 3.620975 3.027125 18 H 2.560698 3.543121 3.739979 4.436830 4.045471 19 C 2.893226 2.917852 2.455172 3.936772 3.461643 20 O 3.080026 3.470565 2.746701 4.300594 4.333919 21 O 4.057906 3.344515 2.809631 4.407961 3.343844 22 C 4.402061 3.462532 3.352086 4.555935 2.917842 23 O 5.555114 4.334971 4.202090 5.357631 3.470682 11 12 13 14 15 11 H 0.000000 12 H 1.801844 0.000000 13 C 2.190063 2.156460 0.000000 14 H 2.538478 2.514507 1.112735 0.000000 15 H 4.437006 3.740233 2.298011 2.561106 0.000000 16 C 3.621108 2.772578 1.709910 2.306629 1.110115 17 C 4.079889 3.344123 2.629330 3.566885 2.252161 18 H 5.045503 4.438148 3.434436 4.317972 2.503734 19 C 4.555082 3.350286 3.563297 4.401428 3.247352 20 O 5.356594 4.199936 4.665993 5.554435 4.428394 21 O 4.407083 2.808124 3.506726 4.056802 3.245037 22 C 3.936492 2.454960 2.600898 2.892310 2.198833 23 O 4.300249 2.747074 3.201776 3.078609 2.919297 16 17 18 19 20 16 C 0.000000 17 C 1.533643 0.000000 18 H 2.252150 1.110129 0.000000 19 C 2.403611 1.509970 2.198789 0.000000 20 O 3.613928 2.503881 2.919335 1.221129 0.000000 21 O 2.404132 2.404245 3.244923 1.403963 2.227050 22 C 1.509896 2.403705 3.247219 2.280631 3.404494 23 O 2.503768 3.614002 4.428238 3.404539 4.428414 21 22 23 21 O 0.000000 22 C 1.403942 0.000000 23 O 2.227101 1.221129 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): 1.2594630 0.9131861 0.6881726 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 474.5204434792 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000209 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000016 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) = -0.131020901168 A.U. after 12 cycles NFock= 11 Conv=0.52D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.84D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.73D-05 Max=5.42D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.77D-05 Max=1.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=2.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.11D-08 Max=8.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.47D-08 Max=7.89D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-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 1 -0.001855100 0.000821218 0.003528679 2 6 -0.000215158 -0.001047656 -0.000895207 3 6 -0.000195304 0.001035328 -0.000897674 4 1 -0.001852568 -0.000825702 0.003527189 5 6 0.040558397 0.013427261 -0.028984449 6 1 0.001255435 0.000822604 -0.001045287 7 6 0.001775878 0.000103186 -0.007293780 8 1 -0.000647671 -0.000095756 0.001216158 9 1 -0.001396293 -0.000441071 -0.002788975 10 6 0.001769590 -0.000095134 -0.007297688 11 1 -0.001397881 0.000444285 -0.002788774 12 1 -0.000647722 0.000096124 0.001216528 13 6 0.040541466 -0.013432208 -0.029020142 14 1 0.001252747 -0.000822674 -0.001046661 15 1 0.000201941 -0.001969647 0.001136173 16 6 -0.034253310 0.008628455 0.037398964 17 6 -0.034253804 -0.008611873 0.037370086 18 1 0.000202479 0.001972803 0.001135262 19 6 -0.007332046 -0.000132211 0.006465026 20 8 0.002361384 0.002101992 -0.003133020 21 8 -0.000942143 -0.000005995 -0.011135411 22 6 -0.007309601 0.000128609 0.006462397 23 8 0.002379282 -0.002101937 -0.003129393 ------------------------------------------------------------------- Cartesian Forces: Max 0.040558397 RMS 0.012722165 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008427 at pt 19 Maximum DWI gradient std dev = 0.001560190 at pt 17 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.18361 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.101386 1.299689 -1.220874 2 6 0 -2.389720 0.673283 -0.673263 3 6 0 -2.390013 -0.671963 -0.673885 4 1 0 -3.101992 -1.297528 -1.222049 5 6 0 -1.226780 -1.295687 0.013752 6 1 0 -1.239561 -2.409603 -0.000512 7 6 0 -1.028614 -0.761823 1.431777 8 1 0 -0.042338 -1.142485 1.813118 9 1 0 -1.817859 -1.154718 2.121151 10 6 0 -1.027942 0.760578 1.432358 11 1 0 -1.816567 1.153636 2.122349 12 1 0 -0.041183 1.140059 1.813634 13 6 0 -1.226155 1.295779 0.014841 14 1 0 -1.238205 2.409710 0.001517 15 1 0 -0.035221 1.243261 -1.925322 16 6 0 0.054747 0.769902 -0.923285 17 6 0 0.054654 -0.769848 -0.923458 18 1 0 -0.034911 -1.242951 -1.925666 19 6 0 1.340149 -1.140393 -0.218825 20 8 0 1.827406 -2.213614 0.100073 21 8 0 2.006976 -0.000047 0.254558 22 6 0 1.340253 1.140351 -0.218777 23 8 0 1.827408 2.213586 0.100232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094865 0.000000 3 C 2.166255 1.345246 0.000000 4 H 2.597218 2.166239 1.094865 0.000000 5 C 3.431388 2.387732 1.488283 2.245802 0.000000 6 H 4.326029 3.358519 2.190060 2.489481 1.114081 7 C 3.947502 2.888483 2.509043 3.410083 1.528095 8 H 4.952484 3.871603 3.452268 4.312512 2.159651 9 H 4.340586 3.387826 2.893551 3.584184 2.193257 10 C 3.410198 2.509124 2.888541 3.947576 2.506033 11 H 3.584582 2.893905 3.388300 4.341142 3.285302 12 H 4.312605 3.452270 3.871457 4.952348 3.252395 13 C 2.245773 1.488245 2.387659 3.431312 2.591465 14 H 2.489544 2.190090 3.358503 4.326018 3.705435 15 H 3.146554 2.726938 3.283173 4.044167 3.409703 16 C 3.214096 2.459120 2.849216 3.785305 2.605189 17 C 3.785767 2.849595 2.459322 3.214346 1.672405 18 H 4.045370 3.284142 2.727543 3.147228 2.276988 19 C 5.165785 4.172273 3.786900 4.556728 2.582117 20 O 6.195256 5.168789 4.556569 5.185189 3.190312 21 O 5.473717 4.543695 4.543896 5.474065 3.491969 22 C 4.556067 3.786478 4.172109 5.165593 3.546549 23 O 5.183970 4.555766 5.168394 6.194783 4.653014 6 7 8 9 10 6 H 0.000000 7 C 2.193428 0.000000 8 H 2.515589 1.123861 0.000000 9 H 2.531920 1.119156 1.802084 0.000000 10 C 3.485390 1.522401 2.176704 2.183291 0.000000 11 H 4.187618 2.183287 2.918164 2.308354 1.119157 12 H 4.162612 2.176693 2.282544 2.918415 1.123864 13 C 3.705437 2.506083 3.252745 3.285055 1.528097 14 H 4.819314 3.485426 4.162942 4.187361 2.193434 15 H 4.301016 4.034514 4.434835 5.030113 3.534472 16 C 3.554715 3.011008 3.339843 4.059483 2.592558 17 C 2.283772 2.592424 2.763533 3.595006 3.010662 18 H 2.553130 3.534310 3.740141 4.423054 4.034422 19 C 2.883306 2.911844 2.457655 3.930484 3.456580 20 O 3.074868 3.469579 2.752778 4.300462 4.332876 21 O 4.051052 3.343793 2.816729 4.409852 3.343126 22 C 4.393774 3.457474 3.354325 4.551514 2.911842 23 O 5.548903 4.333928 4.206321 5.358876 3.469700 11 12 13 14 15 11 H 0.000000 12 H 1.802076 0.000000 13 C 2.193257 2.159644 0.000000 14 H 2.531828 2.515679 1.114076 0.000000 15 H 4.423219 3.740385 2.277129 2.553524 0.000000 16 C 3.595129 2.763502 1.672524 2.283846 1.111863 17 C 4.059334 3.338952 2.605320 3.554807 2.250426 18 H 5.030342 4.434088 3.410246 4.301614 2.486211 19 C 4.550661 3.352526 3.546188 4.393141 3.238144 20 O 5.357846 4.204170 4.652670 5.548226 4.418324 21 O 4.408981 2.815230 3.491385 4.049958 3.235469 22 C 3.930212 2.457450 2.581702 2.882404 2.194268 23 O 4.300117 2.753151 3.189657 3.073466 2.917840 16 17 18 19 20 16 C 0.000000 17 C 1.539751 0.000000 18 H 2.250418 1.111876 0.000000 19 C 2.407852 1.512054 2.194222 0.000000 20 O 3.618142 2.504940 2.917881 1.221032 0.000000 21 O 2.406519 2.406632 3.235349 1.403260 2.226205 22 C 1.511982 2.407946 3.238004 2.280744 3.404125 23 O 2.504823 3.618215 4.418160 3.404173 4.427200 21 22 23 21 O 0.000000 22 C 1.403237 0.000000 23 O 2.226260 1.221033 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): 1.2640105 0.9165401 0.6893501 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 475.0064670031 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000231 0.000000 0.000175 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) = -0.138994534553 A.U. after 12 cycles NFock= 11 Conv=0.45D-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=1.06D-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=5.83D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.66D-05 Max=5.58D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.35D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.92D-08 Max=8.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.43D-08 Max=7.75D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=1.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001714538 0.000779269 0.003500721 2 6 0.000149420 -0.000773038 -0.000383088 3 6 0.000168178 0.000758998 -0.000385640 4 1 -0.001712071 -0.000783877 0.003499200 5 6 0.035584270 0.011589125 -0.025918559 6 1 0.001249247 0.000727873 -0.001053730 7 6 0.001713857 0.000098394 -0.007645078 8 1 -0.000683153 -0.000136909 0.001156950 9 1 -0.001388768 -0.000386507 -0.002800938 10 6 0.001707828 -0.000089547 -0.007649656 11 1 -0.001390402 0.000389852 -0.002800978 12 1 -0.000683202 0.000137433 0.001157353 13 6 0.035572985 -0.011595799 -0.025954552 14 1 0.001246618 -0.000728106 -0.001055143 15 1 0.000092357 -0.001866865 0.001158294 16 6 -0.029593495 0.006975547 0.034124259 17 6 -0.029588586 -0.006956460 0.034094093 18 1 0.000092928 0.001870145 0.001157147 19 6 -0.007452757 -0.000153473 0.006920987 20 8 0.002390026 0.002064303 -0.003328262 21 8 -0.000738812 -0.000006072 -0.011388120 22 6 -0.007431245 0.000150079 0.006919622 23 8 0.002409313 -0.002064366 -0.003324882 ------------------------------------------------------------------- Cartesian Forces: Max 0.035584270 RMS 0.011354353 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009799 at pt 19 Maximum DWI gradient std dev = 0.001993915 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 3.44891 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.110320 1.303838 -1.202792 2 6 0 -2.389582 0.672973 -0.673294 3 6 0 -2.389867 -0.671660 -0.673917 4 1 0 -3.110913 -1.301701 -1.203975 5 6 0 -1.212306 -1.291048 0.003089 6 1 0 -1.233103 -2.406196 -0.006033 7 6 0 -1.027898 -0.761781 1.428334 8 1 0 -0.045949 -1.143340 1.819034 9 1 0 -1.825239 -1.156590 2.106632 10 6 0 -1.027229 0.760539 1.428913 11 1 0 -1.823956 1.155525 2.107829 12 1 0 -0.044795 1.140918 1.819552 13 6 0 -1.211685 1.291137 0.004163 14 1 0 -1.231761 2.406301 -0.004011 15 1 0 -0.034897 1.233918 -1.919600 16 6 0 0.042846 0.772589 -0.909058 17 6 0 0.042755 -0.772526 -0.909244 18 1 0 -0.034583 -1.233590 -1.919950 19 6 0 1.336867 -1.140473 -0.215667 20 8 0 1.828210 -2.212948 0.098941 21 8 0 2.006791 -0.000049 0.250753 22 6 0 1.336981 1.140430 -0.215620 23 8 0 1.828219 2.212920 0.099102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094451 0.000000 3 C 2.168260 1.344633 0.000000 4 H 2.605538 2.168243 1.094451 0.000000 5 C 3.433663 2.387646 1.492859 2.249851 0.000000 6 H 4.326722 3.356182 2.189243 2.486192 1.115378 7 C 3.940315 2.886094 2.506499 3.399929 1.531487 8 H 4.950806 3.873410 3.454162 4.307861 2.163299 9 H 4.319424 3.375466 2.878439 3.554453 2.195145 10 C 3.400045 2.506580 2.886151 3.940390 2.505242 11 H 3.554847 2.878790 3.375940 4.319985 3.284779 12 H 4.307964 3.454169 3.873266 4.950676 3.252243 13 C 2.249826 1.492821 2.387567 3.433580 2.582186 14 H 2.486260 2.189273 3.356163 4.326709 3.697408 15 H 3.158628 2.722587 3.275490 4.050106 3.385037 16 C 3.211068 2.445856 2.838879 3.786271 2.581863 17 C 3.786732 2.839261 2.446058 3.211311 1.635969 18 H 4.051297 3.276454 2.723183 3.159282 2.255750 19 C 5.169772 4.169464 3.783956 4.559111 2.562969 20 O 6.200916 5.168622 4.556868 5.188728 3.178651 21 O 5.477018 4.542566 4.542760 5.477355 3.477153 22 C 4.558475 3.783550 4.169304 5.169585 3.529700 23 O 5.187535 4.556081 5.168230 6.200451 4.640237 6 7 8 9 10 6 H 0.000000 7 C 2.191715 0.000000 8 H 2.516944 1.123592 0.000000 9 H 2.524974 1.118801 1.802432 0.000000 10 C 3.482767 1.522320 2.177123 2.184378 0.000000 11 H 4.183704 2.184373 2.920530 2.312116 1.118801 12 H 4.162554 2.177110 2.284259 2.920778 1.123595 13 C 3.697409 2.505297 3.252596 3.284539 1.531493 14 H 4.812498 3.482803 4.162883 4.183447 2.191720 15 H 4.283441 4.022129 4.430447 5.013022 3.524393 16 C 3.542340 2.994025 3.334840 4.038051 2.571248 17 C 2.261080 2.571125 2.754791 3.568251 2.993682 18 H 2.544510 3.524242 3.740091 4.407464 4.022037 19 C 2.872411 2.904869 2.460122 3.923296 3.450716 20 O 3.069202 3.468505 2.759575 4.300512 4.331741 21 O 4.043808 3.343093 2.824954 4.412066 3.342429 22 C 4.384953 3.451614 3.356772 4.546294 2.904874 23 O 5.542470 4.332794 4.211313 5.360180 3.468630 11 12 13 14 15 11 H 0.000000 12 H 1.802424 0.000000 13 C 2.195149 2.163293 0.000000 14 H 2.524877 2.517035 1.115375 0.000000 15 H 4.407614 3.740321 2.255874 2.544886 0.000000 16 C 3.568361 2.754753 1.636066 2.261139 1.113581 17 C 4.037911 3.333956 2.581983 3.542426 2.247813 18 H 5.013256 4.429704 3.385562 4.284025 2.467508 19 C 4.545443 3.354975 3.529330 4.384319 3.228445 20 O 5.359157 4.209164 4.639887 5.541794 4.407557 21 O 4.411203 2.823463 3.476572 4.042727 3.225150 22 C 3.923030 2.459925 2.562560 2.871523 2.189597 23 O 4.300169 2.759949 3.178004 3.067817 2.916299 16 17 18 19 20 16 C 0.000000 17 C 1.545114 0.000000 18 H 2.247811 1.113593 0.000000 19 C 2.411449 1.513658 2.189550 0.000000 20 O 3.621742 2.505814 2.916344 1.220901 0.000000 21 O 2.408155 2.408266 3.225024 1.402466 2.225277 22 C 1.513588 2.411542 3.228297 2.280903 3.403733 23 O 2.505693 3.621812 4.407384 3.403785 4.425867 21 22 23 21 O 0.000000 22 C 1.402441 0.000000 23 O 2.225335 1.220901 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): 1.2688162 0.9199928 0.6905048 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 475.5174632370 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000263 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000018 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) = -0.145923404821 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=1.10D-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=5.82D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.61D-05 Max=5.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.94D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.63D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=8.74D-08 Max=8.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.40D-08 Max=7.92D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=1.33D-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 1 -0.001536634 0.000694548 0.003372265 2 6 0.000367327 -0.000512553 0.000175693 3 6 0.000384351 0.000496781 0.000173175 4 1 -0.001534304 -0.000699175 0.003370747 5 6 0.028563647 0.008879652 -0.021380825 6 1 0.001173327 0.000569263 -0.001019686 7 6 0.001450666 0.000067131 -0.007679546 8 1 -0.000707496 -0.000173884 0.001054237 9 1 -0.001336911 -0.000298509 -0.002694069 10 6 0.001444996 -0.000057671 -0.007684783 11 1 -0.001338587 0.000301864 -0.002694429 12 1 -0.000707580 0.000174604 0.001054650 13 6 0.028556738 -0.008887233 -0.021413947 14 1 0.001170783 -0.000569618 -0.001021055 15 1 0.000050626 -0.001694702 0.001082862 16 6 -0.023059716 0.004888957 0.029012510 17 6 -0.023051208 -0.004868303 0.028983881 18 1 0.000051214 0.001698098 0.001081552 19 6 -0.007202404 -0.000198276 0.007191310 20 8 0.002403222 0.001914487 -0.003420428 21 8 -0.000383617 -0.000006045 -0.011318137 22 6 -0.007182415 0.000195316 0.007191375 23 8 0.002423974 -0.001914734 -0.003417351 ------------------------------------------------------------------- Cartesian Forces: Max 0.029012510 RMS 0.009372815 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010733 at pt 19 Maximum DWI gradient std dev = 0.002864737 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 3.71415 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.120348 1.308376 -1.181455 2 6 0 -2.389337 0.672722 -0.672989 3 6 0 -2.389613 -0.671418 -0.673613 4 1 0 -3.120926 -1.306268 -1.182649 5 6 0 -1.198587 -1.286968 -0.007390 6 1 0 -1.225800 -2.403192 -0.012559 7 6 0 -1.027228 -0.761754 1.424096 8 1 0 -0.050562 -1.144652 1.825612 9 1 0 -1.834031 -1.158227 2.089687 10 6 0 -1.026562 0.760518 1.424673 11 1 0 -1.832760 1.157185 2.090881 12 1 0 -0.049408 1.142235 1.826132 13 6 0 -1.197970 1.287053 -0.006333 14 1 0 -1.224475 2.403295 -0.010546 15 1 0 -0.034489 1.223643 -1.913288 16 6 0 0.032019 0.774708 -0.894572 17 6 0 0.031934 -0.774633 -0.894773 18 1 0 -0.034172 -1.223292 -1.913648 19 6 0 1.333024 -1.140606 -0.211617 20 8 0 1.829229 -2.212211 0.097511 21 8 0 2.006766 -0.000052 0.246094 22 6 0 1.333148 1.140561 -0.211569 23 8 0 1.829247 2.212183 0.097673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094062 0.000000 3 C 2.170590 1.344140 0.000000 4 H 2.614644 2.170571 1.094062 0.000000 5 C 3.436190 2.387738 1.497096 2.253219 0.000000 6 H 4.327975 3.354285 2.188720 2.482711 1.116568 7 C 3.931347 2.882851 2.502926 3.387505 1.534395 8 H 4.948069 3.875012 3.455609 4.301499 2.167513 9 H 4.294079 3.360523 2.860329 3.519403 2.195015 10 C 3.387623 2.503008 2.882907 3.931424 2.504515 11 H 3.519790 2.860674 3.360997 4.294644 3.283108 12 H 4.301611 3.455622 3.874871 4.947945 3.253221 13 C 2.253199 1.497060 2.387652 3.436102 2.574021 14 H 2.482783 2.188749 3.354261 4.327958 3.690356 15 H 3.172583 2.717934 3.267209 4.057140 3.360170 16 C 3.210066 2.433611 2.829205 3.788736 2.559686 17 C 3.789194 2.829589 2.433814 3.210302 1.601286 18 H 4.058316 3.268166 2.718521 3.173216 2.234668 19 C 5.174033 4.166172 3.780424 4.561581 2.544049 20 O 6.207141 5.168443 4.557115 5.192647 3.167767 21 O 5.480618 4.541262 4.541447 5.480943 3.463336 22 C 4.560972 3.780037 4.166018 5.173853 3.513442 23 O 5.191486 4.556348 5.168057 6.206685 4.628485 6 7 8 9 10 6 H 0.000000 7 C 2.190372 0.000000 8 H 2.518726 1.123255 0.000000 9 H 2.517800 1.118541 1.802965 0.000000 10 C 3.480573 1.522272 2.177843 2.185368 0.000000 11 H 4.179610 2.185363 2.923192 2.315413 1.118541 12 H 4.163501 2.177829 2.286887 2.923435 1.123258 13 C 3.690355 2.504574 3.253575 3.282875 1.534404 14 H 4.806488 3.480610 4.163829 4.179352 2.190374 15 H 4.264496 4.008175 4.425884 4.993543 3.512930 16 C 3.529746 2.976398 3.330189 4.015493 2.549449 17 C 2.238839 2.549342 2.746673 3.540617 2.976059 18 H 2.535011 3.512793 3.740122 4.389808 4.008083 19 C 2.860302 2.896528 2.462646 3.914914 3.443743 20 O 3.062971 3.467419 2.767603 4.301060 4.330591 21 O 4.036269 3.342604 2.835063 4.414967 3.341945 22 C 4.375615 3.444645 3.359607 4.539960 2.896542 23 O 5.535986 4.331645 4.217557 5.361659 3.467550 11 12 13 14 15 11 H 0.000000 12 H 1.802959 0.000000 13 C 2.195024 2.167509 0.000000 14 H 2.517696 2.518818 1.116565 0.000000 15 H 4.389939 3.740336 2.234768 2.535365 0.000000 16 C 3.540708 2.746623 1.601355 2.238878 1.115235 17 C 4.015362 3.329313 2.559792 3.529823 2.243857 18 H 4.993780 4.425145 3.360671 4.265063 2.446935 19 C 4.539111 3.357812 3.513061 4.374982 3.217988 20 O 5.360645 4.215414 4.628127 5.535312 4.395663 21 O 4.414113 2.833583 3.462758 4.035203 3.213578 22 C 3.914656 2.462456 2.543647 2.859431 2.184761 23 O 4.300720 2.767978 3.167132 3.061609 2.914564 16 17 18 19 20 16 C 0.000000 17 C 1.549341 0.000000 18 H 2.243859 1.115245 0.000000 19 C 2.414015 1.514422 2.184713 0.000000 20 O 3.624345 2.506298 2.914616 1.220703 0.000000 21 O 2.408526 2.408634 3.213445 1.401532 2.224240 22 C 1.514357 2.414104 3.217832 2.281167 3.403338 23 O 2.506174 3.624410 4.395478 3.403394 4.424393 21 22 23 21 O 0.000000 22 C 1.401505 0.000000 23 O 2.224303 1.220703 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): 1.2739625 0.9235343 0.6915843 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 476.0538585834 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000314 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000019 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) = -0.151427497411 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=5.74D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.29D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.56D-08 Max=8.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.37D-08 Max=8.09D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.12D-09 Max=1.27D-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 1 -0.001306952 0.000540339 0.003090467 2 6 0.000353025 -0.000255672 0.000798849 3 6 0.000367614 0.000238215 0.000796512 4 1 -0.001304843 -0.000544846 0.003089042 5 6 0.019632764 0.005367298 -0.015493338 6 1 0.001000051 0.000346012 -0.000925383 7 6 0.000884927 -0.000005723 -0.007244310 8 1 -0.000713355 -0.000200376 0.000890128 9 1 -0.001216820 -0.000166048 -0.002410348 10 6 0.000879590 0.000015568 -0.007249879 11 1 -0.001218499 0.000169190 -0.002411043 12 1 -0.000713522 0.000201342 0.000890498 13 6 0.019627134 -0.005374068 -0.015519119 14 1 0.000997579 -0.000346375 -0.000926589 15 1 0.000092046 -0.001422702 0.000897007 16 6 -0.014891309 0.002505216 0.021974409 17 6 -0.014882691 -0.002484773 0.021951340 18 1 0.000092582 0.001426117 0.000895713 19 6 -0.006391537 -0.000269914 0.007156149 20 8 0.002409217 0.001587052 -0.003340423 21 8 0.000245332 -0.000005876 -0.010729730 22 6 -0.006373804 0.000267658 0.007157733 23 8 0.002431471 -0.001587635 -0.003337686 ------------------------------------------------------------------- Cartesian Forces: Max 0.021974409 RMS 0.006837968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010611 at pt 19 Maximum DWI gradient std dev = 0.004668595 at pt 73 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26507 NET REACTION COORDINATE UP TO THIS POINT = 3.97922 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.132695 1.313242 -1.154595 2 6 0 -2.389121 0.672545 -0.671979 3 6 0 -2.389386 -0.671257 -0.672605 4 1 0 -3.133254 -1.311175 -1.155801 5 6 0 -1.186491 -1.284120 -0.017429 6 1 0 -1.217546 -2.401223 -0.020697 7 6 0 -1.026905 -0.761792 1.418566 8 1 0 -0.057048 -1.146746 1.833178 9 1 0 -1.845279 -1.159113 2.069227 10 6 0 -1.026243 0.760564 1.419137 11 1 0 -1.844024 1.158098 2.070414 12 1 0 -0.055896 1.144340 1.833701 13 6 0 -1.185878 1.284200 -0.016389 14 1 0 -1.216245 2.401324 -0.018694 15 1 0 -0.033012 1.212083 -1.906521 16 6 0 0.023322 0.775879 -0.880014 17 6 0 0.023242 -0.775788 -0.880231 18 1 0 -0.032690 -1.211701 -1.906893 19 6 0 1.328445 -1.140860 -0.205976 20 8 0 1.830723 -2.211438 0.095574 21 8 0 2.007276 -0.000055 0.239949 22 6 0 1.328582 1.140814 -0.205927 23 8 0 1.830755 2.211409 0.095737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093761 0.000000 3 C 2.173259 1.343802 0.000000 4 H 2.624417 2.173239 1.093762 0.000000 5 C 3.439062 2.388157 1.500605 2.255330 0.000000 6 H 4.330216 3.353328 2.188830 2.479235 1.117539 7 C 3.919346 2.878078 2.497508 3.371334 1.536351 8 H 4.943473 3.876105 3.456130 4.292327 2.172385 9 H 4.261808 3.341399 2.837552 3.476034 2.191749 10 C 3.371452 2.497589 2.878134 3.919427 2.504024 11 H 3.476410 2.837888 3.341872 4.262381 3.279614 12 H 4.292451 3.456148 3.875969 4.943361 3.256124 13 C 2.255316 1.500571 2.388066 3.438969 2.568320 14 H 2.479310 2.188857 3.353298 4.330195 3.685564 15 H 3.191185 2.714120 3.259144 4.067176 3.336197 16 C 3.213191 2.423600 2.821060 3.794183 2.539940 17 C 3.794636 2.821442 2.423801 3.213417 1.570440 18 H 4.068331 3.260086 2.714694 3.191791 2.215079 19 C 5.179215 4.162438 3.776313 4.564859 2.526059 20 O 6.214645 5.168518 4.557585 5.197834 3.158523 21 O 5.485326 4.540078 4.540254 5.485636 3.451841 22 C 4.564285 3.775950 4.162293 5.179044 3.498775 23 O 5.196717 4.556846 5.168143 6.214204 4.619015 6 7 8 9 10 6 H 0.000000 7 C 2.189875 0.000000 8 H 2.521372 1.122815 0.000000 9 H 2.510910 1.118463 1.803785 0.000000 10 C 3.479456 1.522356 2.179128 2.186000 0.000000 11 H 4.175403 2.185994 2.926067 2.317211 1.118463 12 H 4.166442 2.179114 2.291087 2.926304 1.122818 13 C 3.685561 2.504087 3.256479 3.279387 1.536364 14 H 4.802547 3.479492 4.166769 4.175141 2.189875 15 H 4.244460 3.992519 4.421539 4.971263 3.500055 16 C 3.517407 2.958188 3.326313 3.991727 2.527433 17 C 2.218196 2.527344 2.739825 3.512494 2.957852 18 H 2.525189 3.499937 3.740714 4.370100 3.992425 19 C 2.846913 2.886261 2.465315 3.905049 3.435253 20 O 3.056383 3.466672 2.777861 4.302985 4.329766 21 O 4.029022 3.342997 2.848633 4.419485 3.342344 22 C 4.366132 3.436161 3.363161 4.532040 2.886283 23 O 5.530106 4.330822 4.226075 5.363609 3.466811 11 12 13 14 15 11 H 0.000000 12 H 1.803780 0.000000 13 C 2.191758 2.172384 0.000000 14 H 2.510794 2.521464 1.117539 0.000000 15 H 4.370205 3.740906 2.215153 2.525515 0.000000 16 C 3.512563 2.739761 1.570479 2.218213 1.116765 17 C 3.991604 3.325445 2.540028 3.517472 2.237871 18 H 4.971503 4.420805 3.336670 4.245002 2.423784 19 C 4.531194 3.361373 3.498382 4.365500 3.206519 20 O 5.362604 4.223939 4.618647 5.529434 4.382053 21 O 4.418645 2.847168 3.451268 4.027977 3.199905 22 C 3.904799 2.465132 2.525668 2.846065 2.179688 23 O 4.302651 2.778238 3.157905 3.055056 2.912270 16 17 18 19 20 16 C 0.000000 17 C 1.551667 0.000000 18 H 2.237876 1.116774 0.000000 19 C 2.414863 1.513754 2.179639 0.000000 20 O 3.625263 2.506047 2.912329 1.220390 0.000000 21 O 2.406754 2.406856 3.199762 1.400392 2.223112 22 C 1.513697 2.414946 3.206349 2.281674 3.403034 23 O 2.505924 3.625322 4.381853 3.403095 4.422847 21 22 23 21 O 0.000000 22 C 1.400362 0.000000 23 O 2.223180 1.220390 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): 1.2795158 0.9270294 0.6924163 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 476.5998158784 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000407 0.000000 0.000245 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.155233304589 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.17D-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=5.82D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=5.77D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.85D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.28D-08 Max=8.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.35D-08 Max=8.24D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.09D-09 Max=1.20D-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 1 -0.000993625 0.000276421 0.002566548 2 6 -0.000046414 -0.000000790 0.001476611 3 6 -0.000034926 -0.000018036 0.001474652 4 1 -0.000991821 -0.000280636 0.002565394 5 6 0.009811151 0.001546009 -0.008988394 6 1 0.000695308 0.000088532 -0.000745458 7 6 -0.000123338 -0.000129364 -0.006085029 8 1 -0.000684871 -0.000199734 0.000637582 9 1 -0.000987182 0.000011394 -0.001866982 10 6 -0.000128632 0.000139281 -0.006090027 11 1 -0.000988743 -0.000008868 -0.001867854 12 1 -0.000685189 0.000200995 0.000637801 13 6 0.009802834 -0.001549673 -0.009002672 14 1 0.000692820 -0.000088724 -0.000746348 15 1 0.000222802 -0.001010763 0.000607710 16 6 -0.006281008 0.000338484 0.013441862 17 6 -0.006276331 -0.000320470 0.013428027 18 1 0.000223122 0.001013908 0.000606725 19 6 -0.004716082 -0.000356809 0.006553372 20 8 0.002415464 0.000985274 -0.002952280 21 8 0.001337177 -0.000005450 -0.009257727 22 6 -0.004701652 0.000355613 0.006556379 23 8 0.002439137 -0.000986595 -0.002949892 ------------------------------------------------------------------- Cartesian Forces: Max 0.013441862 RMS 0.004096285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008366 at pt 33 Maximum DWI gradient std dev = 0.008731849 at pt 49 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26434 NET REACTION COORDINATE UP TO THIS POINT = 4.24357 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.149414 1.317282 -1.119891 2 6 0 -2.389660 0.672492 -0.669187 3 6 0 -2.389911 -0.671232 -0.669815 4 1 0 -3.149944 -1.315278 -1.121113 5 6 0 -1.178312 -1.284001 -0.026402 6 1 0 -1.209435 -2.401663 -0.031064 7 6 0 -1.028193 -0.762032 1.411153 8 1 0 -0.067082 -1.150052 1.841425 9 1 0 -1.860358 -1.157824 2.045426 10 6 0 -1.027540 0.760818 1.411719 11 1 0 -1.859128 1.156844 2.046601 12 1 0 -0.065937 1.147670 1.841950 13 6 0 -1.177715 1.284079 -0.025374 14 1 0 -1.208178 2.401763 -0.029073 15 1 0 -0.027729 1.200107 -1.899974 16 6 0 0.018975 0.775660 -0.866733 17 6 0 0.018899 -0.775545 -0.866963 18 1 0 -0.027405 -1.199677 -1.900360 19 6 0 1.323592 -1.141368 -0.197656 20 8 0 1.833399 -2.210943 0.092862 21 8 0 2.009749 -0.000061 0.231447 22 6 0 1.323747 1.141321 -0.197601 23 8 0 1.833458 2.210912 0.093028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093670 0.000000 3 C 2.175684 1.343724 0.000000 4 H 2.632560 2.175661 1.093671 0.000000 5 C 3.442039 2.389226 1.502477 2.255372 0.000000 6 H 4.333545 3.354186 2.189959 2.476694 1.118105 7 C 3.902474 2.870412 2.488563 3.349668 1.536734 8 H 4.935372 3.875462 3.454146 4.278781 2.177510 9 H 4.219839 3.316525 2.808866 3.422688 2.184851 10 C 3.349783 2.488642 2.870471 3.902565 2.504438 11 H 3.423047 2.809193 3.317003 4.220428 3.273924 12 H 4.278914 3.454170 3.875335 4.935277 3.262076 13 C 2.255364 1.502446 2.389134 3.441945 2.568080 14 H 2.476768 2.189982 3.354153 4.333521 3.685886 15 H 3.219810 2.715130 3.255012 4.084362 3.317365 16 C 3.224303 2.418923 2.816914 3.805099 2.526234 17 C 3.805536 2.817283 2.419114 3.224511 1.548673 18 H 4.085481 3.255926 2.715682 3.220378 2.200776 19 C 5.186835 4.159407 3.772806 4.571164 2.511811 20 O 6.224754 5.170023 4.559466 5.206693 3.153387 21 O 5.493494 4.540734 4.540898 5.493783 3.446553 22 C 4.570640 3.772477 4.159277 5.186681 3.488810 23 O 5.205647 4.558775 5.169673 6.224343 4.615131 6 7 8 9 10 6 H 0.000000 7 C 2.191171 0.000000 8 H 2.525414 1.122242 0.000000 9 H 2.506521 1.118683 1.804859 0.000000 10 C 3.480804 1.522851 2.181411 2.185488 0.000000 11 H 4.171543 2.185482 2.928360 2.314669 1.118682 12 H 4.172953 2.181395 2.297722 2.928592 1.122245 13 C 3.685883 2.504503 3.262428 3.273699 1.536747 14 H 4.803427 3.480840 4.173278 4.171276 2.191167 15 H 4.226346 3.976742 4.418468 4.948186 3.487105 16 C 3.507523 2.941058 3.324138 3.968743 2.507340 17 C 2.202678 2.507269 2.735510 3.487084 2.940721 18 H 2.517186 3.487008 3.742324 4.350941 3.976642 19 C 2.834135 2.874553 2.468177 3.894768 3.425817 20 O 3.051322 3.467844 2.791915 4.308759 4.330787 21 O 4.024892 3.346850 2.868403 4.428167 3.346208 22 C 4.358610 3.426728 3.367851 4.522804 2.874586 23 O 5.527245 4.331847 4.238516 5.366984 3.468000 11 12 13 14 15 11 H 0.000000 12 H 1.804855 0.000000 13 C 2.184856 2.177512 0.000000 14 H 2.506388 2.525508 1.118106 0.000000 15 H 4.351017 3.742486 2.200827 2.517480 0.000000 16 C 3.487131 2.735427 1.548689 2.202677 1.117999 17 C 3.968623 3.323276 2.526303 3.507573 2.229907 18 H 4.948424 4.417737 3.317804 4.226856 2.399785 19 C 4.521965 3.366077 3.488410 4.357987 3.194755 20 O 5.365989 4.236397 4.614754 5.526582 4.366973 21 O 4.427350 2.866963 3.445997 4.023889 3.183501 22 C 3.894531 2.468001 2.511444 2.833330 2.174400 23 O 4.308445 2.792295 3.152808 3.050062 2.908229 16 17 18 19 20 16 C 0.000000 17 C 1.551205 0.000000 18 H 2.229909 1.118007 0.000000 19 C 2.413438 1.511298 2.174349 0.000000 20 O 3.623914 2.504804 2.908296 1.219957 0.000000 21 O 2.402275 2.402367 3.183344 1.399115 2.222229 22 C 1.511250 2.413514 3.194569 2.282689 3.403202 23 O 2.504683 3.623966 4.366752 3.403268 4.421854 21 22 23 21 O 0.000000 22 C 1.399083 0.000000 23 O 2.222304 1.219957 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): 1.2851125 0.9296516 0.6923831 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 477.0486722841 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000568 0.000000 0.000300 Rot= 1.000000 0.000000 -0.000019 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) = -0.157417005788 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=5.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.23D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.76D-08 Max=7.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.31D-08 Max=8.34D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.06D-09 Max=1.15D-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 1 -0.000565145 -0.000080412 0.001728065 2 6 -0.000964364 0.000196704 0.001989356 3 6 -0.000956180 -0.000215674 0.001988140 4 1 -0.000563743 0.000076678 0.001727444 5 6 0.002229862 -0.001005134 -0.003920211 6 1 0.000284744 -0.000084685 -0.000475912 7 6 -0.001520942 -0.000242114 -0.003992289 8 1 -0.000586928 -0.000135570 0.000299739 9 1 -0.000628313 0.000153361 -0.001061028 10 6 -0.001526809 0.000251578 -0.003995214 11 1 -0.000629540 -0.000151971 -0.001061648 12 1 -0.000587473 0.000137079 0.000299699 13 6 0.002218086 0.001005421 -0.003924323 14 1 0.000282173 0.000084773 -0.000476439 15 1 0.000363377 -0.000476464 0.000299702 16 6 -0.000432589 -0.000507191 0.005556503 17 6 -0.000432247 0.000521835 0.005550580 18 1 0.000363309 0.000478855 0.000299210 19 6 -0.002007030 -0.000385487 0.004896741 20 8 0.002378206 0.000156696 -0.002067116 21 8 0.002876146 -0.000004445 -0.006496706 22 6 -0.001997263 0.000385790 0.004900755 23 8 0.002402663 -0.000159624 -0.002065051 ------------------------------------------------------------------- Cartesian Forces: Max 0.006496706 RMS 0.002052661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003448 at pt 33 Maximum DWI gradient std dev = 0.016812153 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26174 NET REACTION COORDINATE UP TO THIS POINT = 4.50531 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.169729 1.317757 -1.083663 2 6 0 -2.393135 0.672541 -0.663405 3 6 0 -2.393367 -0.671333 -0.664035 4 1 0 -3.170214 -1.315851 -1.084897 5 6 0 -1.176361 -1.286894 -0.033786 6 1 0 -1.205602 -2.404676 -0.042190 7 6 0 -1.034020 -0.762554 1.403175 8 1 0 -0.081142 -1.153371 1.847437 9 1 0 -1.877970 -1.154215 2.024817 10 6 0 -1.033385 0.761365 1.403735 11 1 0 -1.876776 1.153265 2.025985 12 1 0 -0.080016 1.151038 1.847958 13 6 0 -1.175796 1.286974 -0.032765 14 1 0 -1.204429 2.404780 -0.040213 15 1 0 -0.016300 1.192411 -1.894841 16 6 0 0.019846 0.774916 -0.857592 17 6 0 0.019771 -0.774763 -0.857836 18 1 0 -0.015983 -1.191918 -1.895244 19 6 0 1.321640 -1.142044 -0.187925 20 8 0 1.838315 -2.211398 0.089891 21 8 0 2.017158 -0.000068 0.221489 22 6 0 1.321815 1.142000 -0.187858 23 8 0 1.838425 2.211358 0.090060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093626 0.000000 3 C 2.176075 1.343874 0.000000 4 H 2.633608 2.176054 1.093627 0.000000 5 C 3.443830 2.390888 1.502409 2.254135 0.000000 6 H 4.335778 3.356398 2.191336 2.476384 1.118196 7 C 3.882436 2.859623 2.475783 3.325652 1.536245 8 H 4.923128 3.870865 3.447642 4.262317 2.180902 9 H 4.176354 3.290741 2.780060 3.371400 2.178922 10 C 3.325761 2.475859 2.859694 3.882545 2.506447 11 H 3.371749 2.780385 3.291235 4.176972 3.269191 12 H 4.262455 3.447669 3.870754 4.923058 3.269012 13 C 2.254130 1.502381 2.390805 3.443745 2.573868 14 H 2.476451 2.191356 3.356367 4.335755 3.691786 15 H 3.258502 2.726910 3.261728 4.110299 3.310018 16 C 3.243328 2.422946 2.820053 3.820924 2.522029 17 C 3.821329 2.820392 2.423117 3.243507 1.540152 18 H 4.111355 3.262588 2.727423 3.259017 2.195569 19 C 5.198592 4.161532 3.774854 4.583832 2.506940 20 O 6.238002 5.175879 4.565888 5.221829 3.155674 21 O 5.508528 4.548200 4.548349 5.508789 3.452484 22 C 4.583375 3.774571 4.161429 5.198464 3.487714 23 O 5.220896 4.565278 5.175580 6.237643 4.619745 6 7 8 9 10 6 H 0.000000 7 C 2.194330 0.000000 8 H 2.529993 1.121644 0.000000 9 H 2.507638 1.118968 1.805562 0.000000 10 C 3.484850 1.523920 2.183999 2.183693 0.000000 11 H 4.169744 2.183687 2.928609 2.307481 1.118967 12 H 4.181232 2.183985 2.304409 2.928841 1.121646 13 C 3.691783 2.506510 3.269360 3.268960 1.536255 14 H 4.809457 3.484884 4.181559 4.169467 2.194324 15 H 4.217320 3.966680 4.417188 4.933172 3.478630 16 C 3.503770 2.930105 3.323503 3.953674 2.494610 17 C 2.196231 2.494553 2.733501 3.472045 2.929767 18 H 2.513918 3.478551 3.743447 4.339965 3.966571 19 C 2.828857 2.867882 2.471968 3.890229 3.420891 20 O 3.052905 3.474791 2.809396 4.321151 4.337069 21 O 4.029621 3.359681 2.894249 4.444780 3.359062 22 C 4.357518 3.421793 3.373343 4.517428 2.867929 23 O 5.530946 4.338129 4.253765 5.374194 3.474984 11 12 13 14 15 11 H 0.000000 12 H 1.805559 0.000000 13 C 2.178922 2.180902 0.000000 14 H 2.507492 2.530092 1.118197 0.000000 15 H 4.340020 3.743570 2.195609 2.514186 0.000000 16 C 3.472080 2.733394 1.540164 2.196227 1.118702 17 C 3.953556 3.322648 2.522080 3.503808 2.224063 18 H 4.933403 4.416458 3.310423 4.217793 2.384329 19 C 4.516603 3.371600 3.487319 4.356926 3.186428 20 O 5.373203 4.251678 4.619363 5.530309 4.354845 21 O 4.443996 2.892851 3.451968 4.028698 3.167935 22 C 3.890014 2.471793 2.506618 2.828130 2.169536 23 O 4.320889 2.809787 3.155171 3.051777 2.901395 16 17 18 19 20 16 C 0.000000 17 C 1.549679 0.000000 18 H 2.224059 1.118710 0.000000 19 C 2.412023 1.509482 2.169484 0.000000 20 O 3.622516 2.503838 2.901469 1.219694 0.000000 21 O 2.398806 2.398885 3.167764 1.398382 2.222449 22 C 1.509442 2.412088 3.186227 2.284043 3.404290 23 O 2.503725 3.622559 4.354601 3.404357 4.422756 21 22 23 21 O 0.000000 22 C 1.398351 0.000000 23 O 2.222527 1.219694 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): 1.2893687 0.9291490 0.6903729 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 477.1348884774 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000733 0.000001 0.000310 Rot= 1.000000 0.000000 -0.000002 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) = -0.158546202015 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=5.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.94D-08 Max=6.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.22D-08 Max=8.37D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=1.08D-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 1 -0.000214942 -0.000208503 0.000866514 2 6 -0.001670667 0.000187455 0.001682476 3 6 -0.001664978 -0.000204101 0.001682617 4 1 -0.000214021 0.000205497 0.000866407 5 6 -0.000209408 -0.000850116 -0.001785494 6 1 0.000020863 -0.000059195 -0.000236876 7 6 -0.002297777 -0.000185142 -0.001822524 8 1 -0.000402000 -0.000031418 0.000070387 9 1 -0.000337984 0.000095115 -0.000417176 10 6 -0.002304280 0.000193286 -0.001823431 11 1 -0.000338886 -0.000094690 -0.000417379 12 1 -0.000402748 0.000032877 0.000070242 13 6 -0.000220675 0.000851546 -0.001787314 14 1 0.000018519 0.000059363 -0.000237315 15 1 0.000291758 -0.000116353 0.000140092 16 6 0.000646038 -0.000133770 0.001860672 17 6 0.000646185 0.000145822 0.001856269 18 1 0.000291461 0.000117992 0.000139694 19 6 0.000301537 -0.000212466 0.002393410 20 8 0.002115869 -0.000171661 -0.000967231 21 8 0.003500307 -0.000002703 -0.003566723 22 6 0.000306597 0.000214335 0.002398115 23 8 0.002139231 0.000166829 -0.000965432 ------------------------------------------------------------------- Cartesian Forces: Max 0.003566723 RMS 0.001173307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 76 Maximum DWI gradient std dev = 0.026146058 at pt 36 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25991 NET REACTION COORDINATE UP TO THIS POINT = 4.76522 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.188173 1.316700 -1.056308 2 6 0 -2.399976 0.672551 -0.657060 3 6 0 -2.400185 -0.671417 -0.657685 4 1 0 -3.188604 -1.314922 -1.057538 5 6 0 -1.178181 -1.288977 -0.039456 6 1 0 -1.206462 -2.406707 -0.051291 7 6 0 -1.044969 -0.763024 1.397660 8 1 0 -0.097202 -1.154589 1.851083 9 1 0 -1.896030 -1.152322 2.011171 10 6 0 -1.044367 0.761870 1.398217 11 1 0 -1.894890 1.151386 2.012334 12 1 0 -0.096121 1.152334 1.851599 13 6 0 -1.177667 1.289063 -0.038446 14 1 0 -1.205413 2.406817 -0.049339 15 1 0 -0.004880 1.189417 -1.890107 16 6 0 0.022387 0.774634 -0.851041 17 6 0 0.022314 -0.774429 -0.851306 18 1 0 -0.004581 -1.188840 -1.890537 19 6 0 1.324635 -1.142366 -0.181360 20 8 0 1.845540 -2.211897 0.087798 21 8 0 2.029082 -0.000076 0.211622 22 6 0 1.324827 1.142331 -0.181269 23 8 0 1.845732 2.211841 0.087975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093427 0.000000 3 C 2.175416 1.343967 0.000000 4 H 2.631622 2.175399 1.093428 0.000000 5 C 3.444359 2.392030 1.502292 2.253655 0.000000 6 H 4.336012 3.357567 2.191785 2.476573 1.118150 7 C 3.865298 2.849349 2.463624 3.305715 1.536123 8 H 4.910631 3.864194 3.439638 4.247652 2.181907 9 H 4.144289 3.271632 2.758303 3.333790 2.176937 10 C 3.305818 2.463700 2.849436 3.865430 2.508144 11 H 3.334137 2.758633 3.272144 4.144934 3.267856 12 H 4.247790 3.439667 3.864102 4.910588 3.272147 13 C 2.253651 1.502268 2.391963 3.444292 2.578040 14 H 2.476626 2.191800 3.357542 4.335994 3.695907 15 H 3.293141 2.742999 3.273997 4.135333 3.308169 16 C 3.262463 2.432261 2.827951 3.836580 2.521612 17 C 3.836936 2.828246 2.432408 3.262615 1.537872 18 H 4.136294 3.274776 2.743460 3.293598 2.194052 19 C 5.213250 4.170485 3.784570 4.600738 2.511120 20 O 6.252859 5.186449 4.577664 5.240130 3.163995 21 O 5.528227 4.563287 4.563420 5.528456 3.465667 22 C 4.600355 3.784339 4.170416 5.213155 3.492337 23 O 5.239356 4.577174 5.186231 6.252582 4.627744 6 7 8 9 10 6 H 0.000000 7 C 2.197097 0.000000 8 H 2.533236 1.121240 0.000000 9 H 2.510525 1.119041 1.805939 0.000000 10 C 3.488156 1.524894 2.185184 2.182928 0.000000 11 H 4.170432 2.182923 2.928345 2.303708 1.119041 12 H 4.185764 2.185170 2.306924 2.928579 1.121243 13 C 3.695904 2.508200 3.272486 3.267619 1.536132 14 H 4.813524 3.488185 4.186090 4.170147 2.197090 15 H 4.213923 3.962729 4.415812 4.927490 3.475112 16 C 3.502942 2.925798 3.322301 3.947878 2.489435 17 C 2.194139 2.489392 2.731614 3.466500 2.925471 18 H 2.512080 3.475049 3.742924 4.336155 3.962616 19 C 2.832301 2.872670 2.480443 3.896149 3.425398 20 O 3.061374 3.488555 2.828661 4.338365 4.348799 21 O 4.041007 3.382095 2.922639 4.469066 3.381517 22 C 4.361191 3.426270 3.380601 4.521741 2.872735 23 O 5.537713 4.349856 4.268067 5.386748 3.488813 11 12 13 14 15 11 H 0.000000 12 H 1.805937 0.000000 13 C 2.176938 2.181904 0.000000 14 H 2.510375 2.533342 1.118151 0.000000 15 H 4.336200 3.743002 2.194085 2.512323 0.000000 16 C 3.466527 2.731476 1.537881 2.194137 1.119128 17 C 3.947768 3.321466 2.521646 3.502969 2.221832 18 H 4.927710 4.415094 3.308531 4.214351 2.378256 19 C 4.520944 3.378923 3.491960 4.360650 3.181923 20 O 5.385752 4.266040 4.627358 5.537114 4.347999 21 O 4.468331 2.921312 3.465206 4.040197 3.157397 22 C 3.895966 2.480271 2.510857 2.831685 2.165747 23 O 4.338200 2.829084 3.163612 3.060450 2.895327 16 17 18 19 20 16 C 0.000000 17 C 1.549064 0.000000 18 H 2.221826 1.119134 0.000000 19 C 2.412304 1.510048 2.165701 0.000000 20 O 3.622799 2.504472 2.895411 1.219707 0.000000 21 O 2.399219 2.399282 3.157217 1.398394 2.222875 22 C 1.510014 2.412355 3.181710 2.284697 3.405053 23 O 2.504375 3.622831 4.347734 3.405112 4.423738 21 22 23 21 O 0.000000 22 C 1.398368 0.000000 23 O 2.222944 1.219707 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): 1.2924639 0.9250059 0.6867916 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 476.8754231286 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000837 0.000001 0.000265 Rot= 1.000000 0.000000 0.000030 -0.000001 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) = -0.159170693274 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=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.54D-05 Max=5.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.70D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.24D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.12D-08 Max=8.36D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.91D-09 Max=1.09D-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 1 -0.000085293 -0.000097801 0.000349858 2 6 -0.001254471 0.000081848 0.000739519 3 6 -0.001250479 -0.000094650 0.000740934 4 1 -0.000084677 0.000095718 0.000350049 5 6 -0.000455762 -0.000157586 -0.000675544 6 1 -0.000028716 -0.000004766 -0.000097111 7 6 -0.001976491 -0.000072886 -0.000539437 8 1 -0.000248017 0.000002902 0.000042742 9 1 -0.000217183 0.000018416 -0.000160244 10 6 -0.001983102 0.000079070 -0.000539923 11 1 -0.000218027 -0.000018383 -0.000160450 12 1 -0.000248886 -0.000001665 0.000042709 13 6 -0.000464915 0.000158441 -0.000677495 14 1 -0.000030534 0.000004842 -0.000097575 15 1 0.000120419 -0.000033911 0.000086182 16 6 0.000390428 -0.000027582 0.000990451 17 6 0.000390858 0.000036749 0.000986439 18 1 0.000120099 0.000035150 0.000085681 19 6 0.000798378 -0.000026972 0.000710547 20 8 0.001670150 0.000060420 -0.000353179 21 8 0.002565353 -0.000001422 -0.002188259 22 6 0.000801043 0.000029378 0.000715463 23 8 0.001689825 -0.000065309 -0.000351354 ------------------------------------------------------------------- Cartesian Forces: Max 0.002565353 RMS 0.000727509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000094 at pt 35 Maximum DWI gradient std dev = 0.023567117 at pt 35 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26189 NET REACTION COORDINATE UP TO THIS POINT = 5.02711 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.200450 1.316504 -1.041435 2 6 0 -2.406470 0.672515 -0.653994 3 6 0 -2.406652 -0.671474 -0.654603 4 1 0 -3.200819 -1.314878 -1.042635 5 6 0 -1.181526 -1.289354 -0.041865 6 1 0 -1.209331 -2.407050 -0.056102 7 6 0 -1.059196 -0.763255 1.396089 8 1 0 -0.115212 -1.154780 1.856824 9 1 0 -1.915787 -1.152048 2.002236 10 6 0 -1.058649 0.762147 1.396642 11 1 0 -1.914744 1.151110 2.003378 12 1 0 -0.114219 1.152641 1.857344 13 6 0 -1.181078 1.289444 -0.040872 14 1 0 -1.208438 2.407164 -0.054191 15 1 0 0.001391 1.187458 -1.884263 16 6 0 0.024222 0.774533 -0.843901 17 6 0 0.024152 -0.774262 -0.844198 18 1 0 0.001659 -1.186773 -1.884736 19 6 0 1.329797 -1.142450 -0.178654 20 8 0 1.854685 -2.211192 0.086235 21 8 0 2.042249 -0.000084 0.199732 22 6 0 1.330004 1.142431 -0.178525 23 8 0 1.854986 2.211111 0.086426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093269 0.000000 3 C 2.175272 1.343989 0.000000 4 H 2.631382 2.175261 1.093269 0.000000 5 C 3.444661 2.392513 1.502717 2.253827 0.000000 6 H 4.335931 3.357728 2.191805 2.476310 1.118133 7 C 3.853815 2.842433 2.455484 3.292144 1.536053 8 H 4.901616 3.859155 3.433883 4.237153 2.181778 9 H 4.124080 3.259655 2.744211 3.308936 2.176314 10 C 3.292239 2.455558 2.842532 3.853958 2.508596 11 H 3.309271 2.744535 3.260160 4.124715 3.267490 12 H 4.237286 3.433913 3.859083 4.901594 3.272534 13 C 2.253823 1.502700 2.392467 3.444615 2.578798 14 H 2.476347 2.191815 3.357711 4.335919 3.696636 15 H 3.313427 2.752549 3.281214 4.150201 3.305801 16 C 3.275860 2.440232 2.834769 3.847859 2.521253 17 C 3.848150 2.835007 2.440352 3.275985 1.537113 18 H 4.151031 3.281884 2.752948 3.313821 2.192401 19 C 5.226278 4.180878 3.795972 4.615482 2.519333 20 O 6.266631 5.198187 4.591141 5.256981 3.175653 21 O 5.546151 4.579557 4.579670 5.546343 3.480418 22 C 4.615184 3.795804 4.180849 5.226223 3.498576 23 O 5.256408 4.590807 5.198075 6.266462 4.635744 6 7 8 9 10 6 H 0.000000 7 C 2.198513 0.000000 8 H 2.534672 1.121015 0.000000 9 H 2.512143 1.119072 1.806440 0.000000 10 C 3.489553 1.525402 2.185509 2.183019 0.000000 11 H 4.171278 2.183015 2.928638 2.303158 1.119071 12 H 4.187117 2.185497 2.307421 2.928862 1.121018 13 C 3.696634 2.508643 3.272851 3.267257 1.536059 14 H 4.814214 3.489577 4.187430 4.170997 2.198507 15 H 4.210524 3.961166 4.415360 4.924808 3.474034 16 C 3.502106 2.925089 3.321988 3.946624 2.488533 17 C 2.192846 2.488503 2.731251 3.465295 2.924785 18 H 2.509876 3.473989 3.743522 4.334323 3.961058 19 C 2.839261 2.886329 2.496272 3.910268 3.437110 20 O 3.073567 3.507555 2.851576 4.359966 4.364106 21 O 4.053604 3.410669 2.955319 4.499121 3.410155 22 C 4.366007 3.437924 3.392413 4.533818 2.886421 23 O 5.544165 4.365150 4.283131 5.403693 3.507910 11 12 13 14 15 11 H 0.000000 12 H 1.806438 0.000000 13 C 2.176317 2.181772 0.000000 14 H 2.511997 2.534780 1.118134 0.000000 15 H 4.334356 3.743555 2.192425 2.510086 0.000000 16 C 3.465313 2.731091 1.537120 2.192847 1.119545 17 C 3.946525 3.321209 2.521269 3.502122 2.220495 18 H 4.925010 4.414686 3.306109 4.210892 2.374231 19 C 4.533071 3.390858 3.498227 4.365534 3.178401 20 O 5.402694 4.281213 4.635350 5.543614 4.343776 21 O 4.498464 2.954117 3.480030 4.052936 3.149348 22 C 3.910136 2.496127 2.519146 2.838785 2.162587 23 O 4.359951 2.852066 3.175431 3.072911 2.892628 16 17 18 19 20 16 C 0.000000 17 C 1.548794 0.000000 18 H 2.220488 1.119550 0.000000 19 C 2.412862 1.511033 2.162552 0.000000 20 O 3.623576 2.506258 2.892727 1.219788 0.000000 21 O 2.400341 2.400387 3.149166 1.398486 2.221950 22 C 1.511007 2.412899 3.178183 2.284881 3.404728 23 O 2.506186 3.623598 4.343492 3.404770 4.422303 21 22 23 21 O 0.000000 22 C 1.398467 0.000000 23 O 2.222001 1.219788 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): 1.2949763 0.9190599 0.6829470 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 476.4871875918 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000929 0.000001 0.000272 Rot= 1.000000 0.000000 0.000078 -0.000001 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) = -0.159531019995 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.53D-05 Max=5.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.70D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.79D-08 Max=6.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.03D-08 Max=8.30D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=1.14D-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 1 -0.000018771 -0.000026639 0.000071295 2 6 -0.000467679 0.000020634 0.000031929 3 6 -0.000465110 -0.000029270 0.000033870 4 1 -0.000018312 0.000025425 0.000071643 5 6 -0.000332938 -0.000000740 -0.000008352 6 1 -0.000025443 0.000004112 -0.000014102 7 6 -0.001333242 -0.000024008 0.000061326 8 1 -0.000160849 0.000005103 0.000053774 9 1 -0.000131328 0.000006009 -0.000063287 10 6 -0.001339376 0.000028413 0.000060822 11 1 -0.000132109 -0.000006191 -0.000063668 12 1 -0.000161815 -0.000004107 0.000053859 13 6 -0.000339283 0.000001166 -0.000010207 14 1 -0.000026659 -0.000004096 -0.000014532 15 1 0.000025052 -0.000014852 0.000055145 16 6 0.000106245 -0.000002516 0.000700081 17 6 0.000106405 0.000008628 0.000697046 18 1 0.000024779 0.000015729 0.000054739 19 6 0.000519968 0.000010431 0.000138484 20 8 0.001112789 0.000165108 -0.000208997 21 8 0.001409422 -0.000000875 -0.001636636 22 6 0.000521966 -0.000008456 0.000142614 23 8 0.001126288 -0.000169009 -0.000206847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636636 RMS 0.000438423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 71 Maximum DWI gradient std dev = 0.016572386 at pt 35 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26172 NET REACTION COORDINATE UP TO THIS POINT = 5.28883 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.203577 1.316593 -1.041936 2 6 0 -2.409255 0.672475 -0.655657 3 6 0 -2.409410 -0.671530 -0.656237 4 1 0 -3.203887 -1.315120 -1.043079 5 6 0 -1.185222 -1.289341 -0.040166 6 1 0 -1.212883 -2.407029 -0.055292 7 6 0 -1.074418 -0.763297 1.398501 8 1 0 -0.133932 -1.154708 1.866116 9 1 0 -1.936056 -1.152090 1.997510 10 6 0 -1.073951 0.762242 1.399045 11 1 0 -1.935164 1.151132 1.998601 12 1 0 -0.133078 1.152728 1.866661 13 6 0 -1.184845 1.289436 -0.039199 14 1 0 -1.212155 2.407145 -0.053440 15 1 0 0.002406 1.185639 -1.876969 16 6 0 0.024562 0.774636 -0.835348 17 6 0 0.024493 -0.774298 -0.835679 18 1 0 0.002630 -1.184840 -1.877492 19 6 0 1.334550 -1.142622 -0.178096 20 8 0 1.863850 -2.209950 0.083998 21 8 0 2.054463 -0.000094 0.185299 22 6 0 1.334772 1.142617 -0.177918 23 8 0 1.864265 2.209840 0.084217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093182 0.000000 3 C 2.175339 1.344006 0.000000 4 H 2.631713 2.175332 1.093182 0.000000 5 C 3.445024 2.392867 1.503287 2.254220 0.000000 6 H 4.336091 3.357840 2.191978 2.476305 1.118132 7 C 3.849025 2.839506 2.452055 3.286405 1.535827 8 H 4.897634 3.856817 3.431258 4.232466 2.181112 9 H 4.115730 3.254574 2.738134 3.298356 2.175940 10 C 3.286487 2.452120 2.839601 3.849159 2.508526 11 H 3.298654 2.738423 3.255023 4.116294 3.267246 12 H 4.232582 3.431284 3.856763 4.897624 3.272109 13 C 2.254218 1.503277 2.392840 3.444999 2.578777 14 H 2.476326 2.191984 3.357830 4.336085 3.696608 15 H 3.315532 2.751554 3.279652 4.150841 3.303003 16 C 3.279829 2.442579 2.836846 3.851378 2.521089 17 C 3.851597 2.837021 2.442671 3.279929 1.536723 18 H 4.151516 3.280197 2.751888 3.315866 2.190360 19 C 5.233408 4.187926 3.803654 4.623349 2.527805 20 O 6.275592 5.207197 4.601678 5.268110 3.187441 21 O 5.557585 4.591768 4.591859 5.557737 3.494073 22 C 4.623138 3.803552 4.187937 5.233392 3.504820 23 O 5.267744 4.601508 5.207193 6.275531 4.643178 6 7 8 9 10 6 H 0.000000 7 C 2.198759 0.000000 8 H 2.534611 1.120884 0.000000 9 H 2.512339 1.119103 1.806910 0.000000 10 C 3.489796 1.525539 2.185518 2.183129 0.000000 11 H 4.171411 2.183126 2.928974 2.303222 1.119103 12 H 4.187093 2.185508 2.307436 2.929170 1.120887 13 C 3.696606 2.508563 3.272382 3.267040 1.535830 14 H 4.814174 3.489814 4.187369 4.171161 2.198754 15 H 4.207457 3.960632 4.416616 4.922824 3.474201 16 C 3.501821 2.926273 3.323461 3.947325 2.489858 17 C 2.192239 2.489837 2.733040 3.466041 2.926008 18 H 2.508312 3.474171 3.746219 4.333038 3.960536 19 C 2.846615 2.903907 2.517020 3.928131 3.452066 20 O 3.086184 3.529043 2.877605 4.384049 4.381090 21 O 4.065313 3.441545 2.991212 4.531605 3.441120 22 C 4.370992 3.452796 3.407766 4.549339 2.904039 23 O 5.550115 4.382092 4.299783 5.422702 3.529507 11 12 13 14 15 11 H 0.000000 12 H 1.806910 0.000000 13 C 2.175945 2.181102 0.000000 14 H 2.512208 2.534711 1.118133 0.000000 15 H 4.333060 3.746225 2.190374 2.508483 0.000000 16 C 3.466056 2.732884 1.536730 2.192243 1.119995 17 C 3.947237 3.322785 2.521087 3.501824 2.219488 18 H 4.922998 4.416030 3.303250 4.207757 2.370480 19 C 4.548665 3.406405 3.504505 4.370594 3.175150 20 O 5.421724 4.298048 4.642782 5.549618 4.340553 21 O 4.531060 2.990203 3.493766 4.064798 3.141632 22 C 3.928077 2.516941 2.527700 2.846289 2.159589 23 O 4.384220 2.878188 3.187388 3.085812 2.891670 16 17 18 19 20 16 C 0.000000 17 C 1.548934 0.000000 18 H 2.219480 1.119998 0.000000 19 C 2.413282 1.511400 2.159569 0.000000 20 O 3.624353 2.508016 2.891788 1.219853 0.000000 21 O 2.400505 2.400535 3.141457 1.398464 2.220374 22 C 1.511382 2.413306 3.174935 2.285239 3.404149 23 O 2.507971 3.624369 4.340258 3.404175 4.419790 21 22 23 21 O 0.000000 22 C 1.398453 0.000000 23 O 2.220405 1.219853 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): 1.2962553 0.9132818 0.6797123 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 476.0992583814 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000889 0.000001 0.000276 Rot= 1.000000 0.000000 0.000136 -0.000001 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) = -0.159743153343 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=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.52D-05 Max=6.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.74D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=3.97D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.63D-08 Max=6.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=9.41D-09 Max=8.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003204 0.000000476 -0.000028437 2 6 -0.000045861 -0.000001727 -0.000180175 3 6 -0.000044568 -0.000003078 -0.000178390 4 1 0.000003458 -0.000001106 -0.000028126 5 6 -0.000193975 0.000006351 0.000189888 6 1 -0.000015575 0.000001807 0.000013983 7 6 -0.000800938 -0.000009614 0.000197649 8 1 -0.000104105 0.000005169 0.000047228 9 1 -0.000069313 0.000005138 -0.000027534 10 6 -0.000805714 0.000012942 0.000197104 11 1 -0.000069796 -0.000005387 -0.000028063 12 1 -0.000105076 -0.000004461 0.000047324 13 6 -0.000197670 -0.000006007 0.000188254 14 1 -0.000016245 -0.000001798 0.000013611 15 1 -0.000001924 -0.000007511 0.000036639 16 6 0.000011138 -0.000000901 0.000492519 17 6 0.000011114 0.000004080 0.000490684 18 1 -0.000002126 0.000008014 0.000036456 19 6 0.000293701 0.000018991 0.000019808 20 8 0.000577084 0.000093791 -0.000206337 21 8 0.000694176 -0.000000570 -0.001113086 22 6 0.000295181 -0.000017884 0.000022716 23 8 0.000583830 -0.000096714 -0.000203716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113086 RMS 0.000263313 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000072 at pt 39 Maximum DWI gradient std dev = 0.015369541 at pt 73 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26275 NET REACTION COORDINATE UP TO THIS POINT = 5.55159 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.200844 1.316675 -1.051353 2 6 0 -2.409118 0.672448 -0.659983 3 6 0 -2.409250 -0.671586 -0.660522 4 1 0 -3.201105 -1.315337 -1.052413 5 6 0 -1.188595 -1.289356 -0.036120 6 1 0 -1.216222 -2.407049 -0.051237 7 6 0 -1.089400 -0.763239 1.403022 8 1 0 -0.152410 -1.154535 1.877493 9 1 0 -1.955850 -1.152132 1.995055 10 6 0 -1.089030 0.762257 1.403548 11 1 0 -1.955150 1.151159 1.996058 12 1 0 -0.151734 1.152758 1.878077 13 6 0 -1.188282 1.289460 -0.035194 14 1 0 -1.215634 2.407171 -0.049474 15 1 0 0.001024 1.183871 -1.868882 16 6 0 0.024252 0.774767 -0.826036 17 6 0 0.024180 -0.774378 -0.826397 18 1 0 0.001193 -1.182983 -1.869446 19 6 0 1.338744 -1.142821 -0.178239 20 8 0 1.871597 -2.209213 0.080576 21 8 0 2.065602 -0.000107 0.170495 22 6 0 1.338976 1.142819 -0.178006 23 8 0 1.872091 2.209068 0.080855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093174 0.000000 3 C 2.175442 1.344033 0.000000 4 H 2.632012 2.175439 1.093174 0.000000 5 C 3.445466 2.393231 1.503834 2.254712 0.000000 6 H 4.336482 3.358105 2.192345 2.476681 1.118137 7 C 3.848142 2.838810 2.451248 3.285312 1.535503 8 H 4.896731 3.856084 3.430465 4.231401 2.180314 9 H 4.114076 3.253271 2.736528 3.296113 2.175588 10 C 3.285374 2.451298 2.838886 3.848247 2.508321 11 H 3.296341 2.736751 3.253616 4.114509 3.267027 12 H 4.231489 3.430485 3.856045 4.896726 3.271566 13 C 2.254712 1.503830 2.393219 3.445455 2.578816 14 H 2.476692 2.192348 3.358100 4.336479 3.696650 15 H 3.307258 2.744409 3.272961 4.143223 3.300161 16 C 3.278060 2.441175 2.835712 3.850027 2.521025 17 C 3.850180 2.835831 2.441242 3.278137 1.536413 18 H 4.143743 3.273381 2.744678 3.307533 2.188149 19 C 5.236345 4.192105 3.808165 4.626464 2.535570 20 O 6.280351 5.213149 4.608598 5.273992 3.197582 21 O 5.564376 4.600559 4.600627 5.564489 3.506373 22 C 4.626330 3.808117 4.192145 5.236359 3.510587 23 O 5.273797 4.608557 5.213223 6.280370 4.649780 6 7 8 9 10 6 H 0.000000 7 C 2.198423 0.000000 8 H 2.533868 1.120797 0.000000 9 H 2.511808 1.119142 1.807270 0.000000 10 C 3.489567 1.525496 2.185400 2.183150 0.000000 11 H 4.171124 2.183148 2.929190 2.303292 1.119141 12 H 4.186599 2.185391 2.307293 2.929340 1.120799 13 C 3.696649 2.508349 3.271775 3.266871 1.535505 14 H 4.814220 3.489581 4.186812 4.170931 2.198419 15 H 4.204786 3.960507 4.418938 4.921004 3.474878 16 C 3.501863 2.928205 3.326031 3.948709 2.492108 17 C 2.192050 2.492086 2.736188 3.467537 2.927993 18 H 2.507253 3.474856 3.750194 4.331898 3.960434 19 C 2.853463 2.922388 2.539628 3.946853 3.467775 20 O 3.096957 3.550663 2.904799 4.408174 4.398318 21 O 4.075893 3.472107 3.027560 4.563799 3.471789 22 C 4.375691 3.468388 3.424491 4.565619 2.922559 23 O 5.555508 4.399223 4.317446 5.441964 3.551200 11 12 13 14 15 11 H 0.000000 12 H 1.807272 0.000000 13 C 2.175592 2.180304 0.000000 14 H 2.511703 2.533947 1.118137 0.000000 15 H 4.331911 3.750201 2.188153 2.507383 0.000000 16 C 3.467553 2.736069 1.536418 2.192056 1.120461 17 C 3.948632 3.325504 2.521011 3.501857 2.218570 18 H 4.921140 4.418483 3.300349 4.205017 2.366854 19 C 4.565047 3.423397 3.510315 4.375371 3.171949 20 O 5.441063 4.315985 4.649406 5.555080 4.337332 21 O 4.563392 3.026799 3.506145 4.075523 3.134221 22 C 3.946884 2.539644 2.535534 2.853268 2.156586 23 O 4.408510 2.905455 3.197661 3.096818 2.890224 16 17 18 19 20 16 C 0.000000 17 C 1.549145 0.000000 18 H 2.218562 1.120463 0.000000 19 C 2.413436 1.511270 2.156579 0.000000 20 O 3.624743 2.508844 2.890354 1.219881 0.000000 21 O 2.400128 2.400144 3.134061 1.398476 2.219430 22 C 1.511259 2.413451 3.171748 2.285640 3.403919 23 O 2.508821 3.624753 4.337043 3.403932 4.418281 21 22 23 21 O 0.000000 22 C 1.398470 0.000000 23 O 2.219445 1.219881 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): 1.2964330 0.9082876 0.6770727 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 475.7445976092 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000801 0.000002 0.000274 Rot= 1.000000 0.000001 0.000168 -0.000001 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) = -0.159864993316 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.51D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.73D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=3.87D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.60D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.64D-09 Max=8.03D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000018477 -0.000004472 -0.000019568 2 6 0.000034510 0.000006286 -0.000118078 3 6 0.000034933 -0.000008319 -0.000116802 4 1 0.000018495 0.000004119 -0.000019378 5 6 -0.000101048 0.000011588 0.000131977 6 1 -0.000007504 0.000001993 0.000011103 7 6 -0.000398596 -0.000007783 0.000120577 8 1 -0.000063153 0.000004829 0.000027347 9 1 -0.000025311 0.000005136 -0.000018186 10 6 -0.000401396 0.000010503 0.000119975 11 1 -0.000025344 -0.000005336 -0.000018773 12 1 -0.000063979 -0.000004424 0.000027321 13 6 -0.000102673 -0.000011206 0.000130586 14 1 -0.000007763 -0.000001969 0.000010794 15 1 -0.000001798 -0.000003456 0.000020299 16 6 0.000014450 -0.000005846 0.000268024 17 6 0.000014423 0.000006757 0.000267319 18 1 -0.000001931 0.000003644 0.000020296 19 6 0.000164235 0.000027232 0.000006460 20 8 0.000240966 0.000034806 -0.000146919 21 8 0.000252449 -0.000000298 -0.000568756 22 6 0.000164932 -0.000027190 0.000008197 23 8 0.000242626 -0.000036594 -0.000143814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568756 RMS 0.000131741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000087 at pt 73 Maximum DWI gradient std dev = 0.028243963 at pt 196 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26492 NET REACTION COORDINATE UP TO THIS POINT = 5.81650 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.196321 1.316725 -1.062924 2 6 0 -2.407993 0.672413 -0.664932 3 6 0 -2.408105 -0.671653 -0.665369 4 1 0 -3.196542 -1.315572 -1.063780 5 6 0 -1.191736 -1.289372 -0.031357 6 1 0 -1.219306 -2.407074 -0.046223 7 6 0 -1.104530 -0.763091 1.408147 8 1 0 -0.171327 -1.154258 1.889931 9 1 0 -1.975944 -1.152062 1.992902 10 6 0 -1.104298 0.762321 1.408602 11 1 0 -1.975530 1.151208 1.993686 12 1 0 -0.170920 1.152910 1.890519 13 6 0 -1.191490 1.289510 -0.030573 14 1 0 -1.218851 2.407226 -0.044740 15 1 0 -0.000707 1.182077 -1.860478 16 6 0 0.023935 0.774846 -0.816420 17 6 0 0.023847 -0.774452 -0.816786 18 1 0 -0.000679 -1.181182 -1.861042 19 6 0 1.342840 -1.143019 -0.178408 20 8 0 1.879160 -2.208854 0.075575 21 8 0 2.075721 -0.000141 0.157156 22 6 0 1.343056 1.142975 -0.178064 23 8 0 1.879631 2.208637 0.076103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093159 0.000000 3 C 2.175542 1.344067 0.000000 4 H 2.632297 2.175540 1.093158 0.000000 5 C 3.445900 2.393595 1.504360 2.255179 0.000000 6 H 4.336928 3.358425 2.192776 2.477148 1.118141 7 C 3.848040 2.838546 2.450946 3.285144 1.535171 8 H 4.896498 3.855740 3.430108 4.231117 2.179642 9 H 4.113672 3.252608 2.735682 3.295436 2.175192 10 C 3.285173 2.450969 2.838582 3.848090 2.508101 11 H 3.295541 2.735785 3.252771 4.113875 3.266736 12 H 4.231160 3.430117 3.855722 4.896496 3.271149 13 C 2.255180 1.504360 2.393591 3.445896 2.578881 14 H 2.477151 2.192777 3.358423 4.336926 3.696721 15 H 3.296388 2.735711 3.264992 4.133562 3.297316 16 C 3.274820 2.438794 2.833725 3.847402 2.520947 17 C 3.847478 2.833783 2.438829 3.274862 1.536126 18 H 4.133843 3.265219 2.735865 3.296548 2.185879 19 C 5.238005 4.195384 3.811680 4.628136 2.543053 20 O 6.283820 5.218212 4.614393 5.278147 3.207380 21 O 5.569305 4.607803 4.607838 5.569362 3.517659 22 C 4.628078 3.811671 4.195420 5.238023 3.516106 23 O 5.278085 4.614416 5.218288 6.283861 4.656276 6 7 8 9 10 6 H 0.000000 7 C 2.197964 0.000000 8 H 2.533081 1.120712 0.000000 9 H 2.511092 1.119196 1.807554 0.000000 10 C 3.489241 1.525412 2.185266 2.183126 0.000000 11 H 4.170668 2.183125 2.929349 2.303270 1.119197 12 H 4.186116 2.185262 2.307168 2.929418 1.120713 13 C 3.696721 2.508116 3.271248 3.266664 1.535172 14 H 4.814300 3.489249 4.186218 4.170576 2.197962 15 H 4.202203 3.960558 4.421893 4.919177 3.475772 16 C 3.501923 2.930424 3.329250 3.950289 2.494753 17 C 2.191951 2.494733 2.740194 3.469309 2.930313 18 H 2.506278 3.475757 3.754949 4.330751 3.960524 19 C 2.860052 2.941280 2.563368 3.965980 3.483878 20 O 3.107188 3.573288 2.934035 4.433371 4.416545 21 O 4.085571 3.501581 3.063286 4.594875 3.501427 22 C 4.380174 3.484226 3.441982 4.582145 2.941419 23 O 5.560859 4.417095 4.336527 5.462040 3.573683 11 12 13 14 15 11 H 0.000000 12 H 1.807557 0.000000 13 C 2.175195 2.179637 0.000000 14 H 2.511041 2.533120 1.118141 0.000000 15 H 4.330758 3.754971 2.185877 2.506346 0.000000 16 C 3.469324 2.740151 1.536129 2.191956 1.120937 17 C 3.950244 3.328988 2.520935 3.501918 2.217634 18 H 4.919249 4.421672 3.297418 4.202328 2.363259 19 C 4.581818 3.441399 3.515946 4.379996 3.168683 20 O 5.461484 4.335702 4.656040 5.560606 4.333661 21 O 4.594680 3.062919 3.517543 4.085387 3.127306 22 C 3.966054 2.563447 2.543059 2.859978 2.153542 23 O 4.433683 2.934523 3.207485 3.107190 2.887878 16 17 18 19 20 16 C 0.000000 17 C 1.549298 0.000000 18 H 2.217630 1.120937 0.000000 19 C 2.413457 1.510997 2.153545 0.000000 20 O 3.624912 2.509184 2.887974 1.219898 0.000000 21 O 2.399642 2.399648 3.127206 1.398531 2.218942 22 C 1.510992 2.413463 3.168555 2.285994 3.403895 23 O 2.509175 3.624914 4.333470 3.403898 4.417491 21 22 23 21 O 0.000000 22 C 1.398530 0.000000 23 O 2.218946 1.219897 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): 1.2962195 0.9035789 0.6746005 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 475.4010661603 Hartrees. Integral buffers will 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: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_EXO\Exo_QST2_IRC.chk" B after Tr= -0.000784 0.000004 0.000285 Rot= 1.000000 0.000003 0.000180 -0.000001 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) = -0.159909079191 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=1.24D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.50D-05 Max=6.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=3.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.57D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.53D-09 Max=7.89D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000016395 -0.000008179 0.000006517 2 6 0.000015977 0.000010730 0.000002503 3 6 0.000015970 -0.000011172 0.000003100 4 1 0.000016129 0.000007836 0.000006488 5 6 -0.000025392 0.000014958 0.000021292 6 1 -0.000001024 0.000002462 0.000001478 7 6 -0.000033738 -0.000010209 -0.000002208 8 1 -0.000027438 0.000005082 0.000001744 9 1 0.000016786 0.000005701 -0.000015281 10 6 -0.000034498 0.000012134 -0.000002657 11 1 0.000017514 -0.000006014 -0.000016003 12 1 -0.000028108 -0.000005031 0.000001409 13 6 -0.000025452 -0.000014628 0.000020650 14 1 -0.000000973 -0.000002427 0.000001283 15 1 0.000002029 0.000000096 0.000003348 16 6 0.000023688 -0.000006696 0.000036131 17 6 0.000024116 0.000006336 0.000036193 18 1 0.000002012 -0.000000088 0.000003466 19 6 0.000059220 0.000016294 0.000007770 20 8 0.000000266 0.000025804 -0.000026757 21 8 -0.000092811 0.000000335 -0.000074832 22 6 0.000059243 -0.000017655 0.000008414 23 8 0.000000089 -0.000025668 -0.000024049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092811 RMS 0.000023438 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000088 at pt 191 Maximum DWI gradient std dev = 0.129058302 at pt 414 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26482 NET REACTION COORDINATE UP TO THIS POINT = 6.08132 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000251 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.050420 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10949 -6.08132 2 -0.10945 -5.81650 3 -0.10932 -5.55159 4 -0.10911 -5.28883 5 -0.10875 -5.02711 6 -0.10812 -4.76522 7 -0.10699 -4.50531 8 -0.10481 -4.24357 9 -0.10101 -3.97922 10 -0.09550 -3.71415 11 -0.08857 -3.44891 12 -0.08060 -3.18361 13 -0.07196 -2.91830 14 -0.06298 -2.65299 15 -0.05395 -2.38767 16 -0.04506 -2.12236 17 -0.03650 -1.85706 18 -0.02840 -1.59176 19 -0.02088 -1.32647 20 -0.01410 -1.06119 21 -0.00829 -0.79591 22 -0.00377 -0.53063 23 -0.00093 -0.26536 24 0.00000 0.00000 25 -0.00079 0.26531 26 -0.00277 0.53052 27 -0.00537 0.79574 28 -0.00817 1.06096 29 -0.01094 1.32617 30 -0.01356 1.59141 31 -0.01599 1.85667 32 -0.01820 2.12195 33 -0.02021 2.38725 34 -0.02203 2.65255 35 -0.02368 2.91786 36 -0.02518 3.18317 37 -0.02654 3.44847 38 -0.02778 3.71378 39 -0.02892 3.97908 40 -0.02996 4.24439 41 -0.03093 4.50970 42 -0.03182 4.77501 43 -0.03265 5.04032 44 -0.03341 5.30564 45 -0.03412 5.57095 46 -0.03479 5.83626 47 -0.03540 6.10157 48 -0.03598 6.36688 49 -0.03652 6.63219 50 -0.03702 6.89749 51 -0.03750 7.16280 52 -0.03794 7.42811 53 -0.03836 7.69341 54 -0.03877 7.95872 55 -0.03915 8.22403 56 -0.03951 8.48935 57 -0.03986 8.75466 58 -0.04019 9.01998 59 -0.04050 9.28530 60 -0.04080 9.55062 61 -0.04109 9.81594 62 -0.04136 10.08126 63 -0.04162 10.34658 64 -0.04186 10.61191 65 -0.04210 10.87724 66 -0.04232 11.14256 67 -0.04252 11.40789 68 -0.04272 11.67321 69 -0.04290 11.93854 70 -0.04307 12.20387 71 -0.04323 12.46919 72 -0.04338 12.73452 73 -0.04352 12.99985 74 -0.04365 13.26517 75 -0.04377 13.53050 76 -0.04388 13.79582 77 -0.04399 14.06115 78 -0.04409 14.32648 79 -0.04418 14.59181 80 -0.04426 14.85714 81 -0.04434 15.12247 82 -0.04442 15.38780 83 -0.04449 15.65313 84 -0.04456 15.91846 85 -0.04462 16.18379 86 -0.04467 16.44913 87 -0.04473 16.71446 88 -0.04478 16.97979 89 -0.04483 17.24512 90 -0.04487 17.51045 91 -0.04491 17.77578 92 -0.04495 18.04111 -------------------------------------------------------------------------- Total number of points: 91 Total number of gradient calculations: 92 Total number of Hessian calculations: 92 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.196321 1.316725 -1.062924 2 6 0 -2.407993 0.672413 -0.664932 3 6 0 -2.408105 -0.671653 -0.665369 4 1 0 -3.196542 -1.315572 -1.063780 5 6 0 -1.191736 -1.289372 -0.031357 6 1 0 -1.219306 -2.407074 -0.046223 7 6 0 -1.104530 -0.763091 1.408147 8 1 0 -0.171327 -1.154258 1.889931 9 1 0 -1.975944 -1.152062 1.992902 10 6 0 -1.104298 0.762321 1.408602 11 1 0 -1.975530 1.151208 1.993686 12 1 0 -0.170920 1.152910 1.890519 13 6 0 -1.191490 1.289510 -0.030573 14 1 0 -1.218851 2.407226 -0.044740 15 1 0 -0.000707 1.182077 -1.860478 16 6 0 0.023935 0.774846 -0.816420 17 6 0 0.023847 -0.774452 -0.816786 18 1 0 -0.000679 -1.181182 -1.861042 19 6 0 1.342840 -1.143019 -0.178408 20 8 0 1.879160 -2.208854 0.075575 21 8 0 2.075721 -0.000141 0.157156 22 6 0 1.343056 1.142975 -0.178064 23 8 0 1.879631 2.208637 0.076103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093159 0.000000 3 C 2.175542 1.344067 0.000000 4 H 2.632297 2.175540 1.093158 0.000000 5 C 3.445900 2.393595 1.504360 2.255179 0.000000 6 H 4.336928 3.358425 2.192776 2.477148 1.118141 7 C 3.848040 2.838546 2.450946 3.285144 1.535171 8 H 4.896498 3.855740 3.430108 4.231117 2.179642 9 H 4.113672 3.252608 2.735682 3.295436 2.175192 10 C 3.285173 2.450969 2.838582 3.848090 2.508101 11 H 3.295541 2.735785 3.252771 4.113875 3.266736 12 H 4.231160 3.430117 3.855722 4.896496 3.271149 13 C 2.255180 1.504360 2.393591 3.445896 2.578881 14 H 2.477151 2.192777 3.358423 4.336926 3.696721 15 H 3.296388 2.735711 3.264992 4.133562 3.297316 16 C 3.274820 2.438794 2.833725 3.847402 2.520947 17 C 3.847478 2.833783 2.438829 3.274862 1.536126 18 H 4.133843 3.265219 2.735865 3.296548 2.185879 19 C 5.238005 4.195384 3.811680 4.628136 2.543053 20 O 6.283820 5.218212 4.614393 5.278147 3.207380 21 O 5.569305 4.607803 4.607838 5.569362 3.517659 22 C 4.628078 3.811671 4.195420 5.238023 3.516106 23 O 5.278085 4.614416 5.218288 6.283861 4.656276 6 7 8 9 10 6 H 0.000000 7 C 2.197964 0.000000 8 H 2.533081 1.120712 0.000000 9 H 2.511092 1.119196 1.807554 0.000000 10 C 3.489241 1.525412 2.185266 2.183126 0.000000 11 H 4.170668 2.183125 2.929349 2.303270 1.119197 12 H 4.186116 2.185262 2.307168 2.929418 1.120713 13 C 3.696721 2.508116 3.271248 3.266664 1.535172 14 H 4.814300 3.489249 4.186218 4.170576 2.197962 15 H 4.202203 3.960558 4.421893 4.919177 3.475772 16 C 3.501923 2.930424 3.329250 3.950289 2.494753 17 C 2.191951 2.494733 2.740194 3.469309 2.930313 18 H 2.506278 3.475757 3.754949 4.330751 3.960524 19 C 2.860052 2.941280 2.563368 3.965980 3.483878 20 O 3.107188 3.573288 2.934035 4.433371 4.416545 21 O 4.085571 3.501581 3.063286 4.594875 3.501427 22 C 4.380174 3.484226 3.441982 4.582145 2.941419 23 O 5.560859 4.417095 4.336527 5.462040 3.573683 11 12 13 14 15 11 H 0.000000 12 H 1.807557 0.000000 13 C 2.175195 2.179637 0.000000 14 H 2.511041 2.533120 1.118141 0.000000 15 H 4.330758 3.754971 2.185877 2.506346 0.000000 16 C 3.469324 2.740151 1.536129 2.191956 1.120937 17 C 3.950244 3.328988 2.520935 3.501918 2.217634 18 H 4.919249 4.421672 3.297418 4.202328 2.363259 19 C 4.581818 3.441399 3.515946 4.379996 3.168683 20 O 5.461484 4.335702 4.656040 5.560606 4.333661 21 O 4.594680 3.062919 3.517543 4.085387 3.127306 22 C 3.966054 2.563447 2.543059 2.859978 2.153542 23 O 4.433683 2.934523 3.207485 3.107190 2.887878 16 17 18 19 20 16 C 0.000000 17 C 1.549298 0.000000 18 H 2.217630 1.120937 0.000000 19 C 2.413457 1.510997 2.153545 0.000000 20 O 3.624912 2.509184 2.887974 1.219898 0.000000 21 O 2.399642 2.399648 3.127206 1.398531 2.218942 22 C 1.510992 2.413463 3.168555 2.285994 3.403895 23 O 2.509175 3.624914 4.333470 3.403898 4.417491 21 22 23 21 O 0.000000 22 C 1.398530 0.000000 23 O 2.218946 1.219897 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): 1.2962195 0.9035789 0.6746005 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59343 -1.48283 -1.45386 -1.37367 -1.21541 Alpha occ. eigenvalues -- -1.21098 -1.17971 -0.97496 -0.90157 -0.87235 Alpha occ. eigenvalues -- -0.84118 -0.79485 -0.69155 -0.68120 -0.66652 Alpha occ. eigenvalues -- -0.66011 -0.63042 -0.59973 -0.58572 -0.56733 Alpha occ. eigenvalues -- -0.55266 -0.54985 -0.53139 -0.51674 -0.51227 Alpha occ. eigenvalues -- -0.50697 -0.48905 -0.46004 -0.44735 -0.44299 Alpha occ. eigenvalues -- -0.43112 -0.42944 -0.41801 -0.38787 Alpha virt. eigenvalues -- 0.00601 0.01998 0.03489 0.05509 0.07887 Alpha virt. eigenvalues -- 0.08988 0.09106 0.10258 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13203 0.13348 Alpha virt. eigenvalues -- 0.13558 0.14482 0.14960 0.15744 0.16064 Alpha virt. eigenvalues -- 0.16073 0.16577 0.16663 0.17933 0.18791 Alpha virt. eigenvalues -- 0.19314 0.21987 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.854440 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163523 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163523 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854440 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.067026 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877478 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.164543 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.902738 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.901331 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.164541 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.901330 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902744 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.067027 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.877478 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857608 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.136846 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.136840 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857610 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 H 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.694828 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.254974 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249331 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.694828 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.254972 Mulliken charges: 1 1 H 0.145560 2 C -0.163523 3 C -0.163523 4 H 0.145560 5 C -0.067026 6 H 0.122522 7 C -0.164543 8 H 0.097262 9 H 0.098669 10 C -0.164541 11 H 0.098670 12 H 0.097256 13 C -0.067027 14 H 0.122522 15 H 0.142392 16 C -0.136846 17 C -0.136840 18 H 0.142390 19 C 0.305172 20 O -0.254974 21 O -0.249331 22 C 0.305172 23 O -0.254972 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.017963 3 C -0.017964 5 C 0.055496 7 C 0.031387 10 C 0.031384 13 C 0.055496 16 C 0.005546 17 C 0.005550 19 C 0.305172 20 O -0.254974 21 O -0.249331 22 C 0.305172 23 O -0.254972 APT charges: 1 1 H 0.145560 2 C -0.163523 3 C -0.163523 4 H 0.145560 5 C -0.067026 6 H 0.122522 7 C -0.164543 8 H 0.097262 9 H 0.098669 10 C -0.164541 11 H 0.098670 12 H 0.097256 13 C -0.067027 14 H 0.122522 15 H 0.142392 16 C -0.136846 17 C -0.136840 18 H 0.142390 19 C 0.305172 20 O -0.254974 21 O -0.249331 22 C 0.305172 23 O -0.254972 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.017963 3 C -0.017964 5 C 0.055496 7 C 0.031387 10 C 0.031384 13 C 0.055496 16 C 0.005546 17 C 0.005550 19 C 0.305172 20 O -0.254974 21 O -0.249331 22 C 0.305172 23 O -0.254972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9772 Y= 0.0006 Z= -1.6899 Tot= 5.2563 N-N= 4.754010661603D+02 E-N=-8.524129750206D+02 KE=-4.740272192467D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.166 0.002 94.382 9.024 0.009 39.461 This type of calculation cannot be archived. ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 4 minutes 49.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 10 12:52:49 2016.