Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3040. 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 02-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_ IRC_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=120,recorrect=never,calcall) am1 geom=connectivity ge nchk ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=120,44=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=2,135=40,140=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=120,44=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=120,44=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; --------- Exo_IRC_2 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 2.07728 0.00031 0.27412 C 1.42544 -1.13966 -0.23839 C 1.42492 1.13996 -0.23839 O 1.88671 -2.21849 0.09782 O 1.88562 2.21904 0.09784 C -1.37069 1.35537 0.13427 H -1.21174 2.44119 0.03089 C 0.29191 0.70492 -1.09967 H -0.06632 1.34673 -1.90805 C 0.29219 -0.70521 -1.09965 H -0.06599 -1.3473 -1.90781 C -1.37087 -1.35568 0.13422 H -1.21212 -2.44151 0.03073 C -0.96611 0.76083 1.43897 H 0.04456 1.14583 1.74513 H -1.69333 1.13018 2.21548 C -0.96595 -0.76125 1.43887 H -1.69275 -1.13091 2.21563 H 0.0449 -1.14607 1.74467 C -2.30664 -0.69844 -0.66368 C -2.3066 0.69832 -0.66362 H -2.9149 1.25467 -1.39116 H -2.91493 -1.25465 -1.39132 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 = 120 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.077283 0.000314 0.274116 2 6 0 1.425443 -1.139655 -0.238393 3 6 0 1.424924 1.139958 -0.238391 4 8 0 1.886708 -2.218493 0.097822 5 8 0 1.885619 2.219036 0.097837 6 6 0 -1.370686 1.355371 0.134268 7 1 0 -1.211743 2.441188 0.030887 8 6 0 0.291912 0.704921 -1.099671 9 1 0 -0.066318 1.346731 -1.908049 10 6 0 0.292193 -0.705211 -1.099645 11 1 0 -0.065991 -1.347299 -1.907807 12 6 0 -1.370874 -1.355678 0.134224 13 1 0 -1.212115 -2.441513 0.030725 14 6 0 -0.966106 0.760825 1.438973 15 1 0 0.044562 1.145826 1.745129 16 1 0 -1.693334 1.130179 2.215482 17 6 0 -0.965946 -0.761252 1.438866 18 1 0 -1.692748 -1.130912 2.215634 19 1 0 0.044895 -1.146072 1.744669 20 6 0 -2.306635 -0.698435 -0.663678 21 6 0 -2.306603 0.698321 -0.663618 22 1 0 -2.914902 1.254671 -1.391161 23 1 0 -2.914927 -1.254653 -1.391324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409642 0.000000 3 C 1.409618 2.279613 0.000000 4 O 2.233943 1.220532 3.406681 0.000000 5 O 2.233951 3.406702 1.220532 4.437529 0.000000 6 C 3.707321 3.765949 2.828553 4.835747 3.369090 7 H 4.103013 4.455300 2.952579 5.596205 3.106040 8 C 2.360363 2.330054 1.488213 3.538886 2.503292 9 H 3.342111 3.345925 2.248181 4.533062 2.931647 10 C 2.360409 1.488204 2.330126 2.503283 3.538953 11 H 3.342226 2.248207 3.346076 2.931648 4.533226 12 C 3.707839 2.829293 3.766102 3.370106 4.835768 13 H 4.103888 2.953637 4.455708 3.107562 5.596533 14 C 3.346264 3.484952 2.945219 4.337461 3.472371 15 H 2.758266 3.326352 2.416565 4.174418 2.693481 16 H 4.388969 4.571698 3.968012 5.339924 4.298713 17 C 3.346322 2.945357 3.484831 3.472691 4.337269 18 H 4.388883 3.968052 4.571539 4.298891 5.339656 19 H 2.758138 2.416297 3.326100 2.693412 4.174239 20 C 4.537229 3.782056 4.181518 4.524885 5.163965 21 C 4.537071 4.181763 3.781555 5.164441 4.524059 22 H 5.410034 5.089230 4.491784 6.110270 5.117823 23 H 5.410249 4.492359 5.088981 5.118813 6.109776 6 7 8 9 10 6 C 0.000000 7 H 1.102247 0.000000 8 C 2.170236 2.560032 0.000000 9 H 2.423326 2.503858 1.092577 0.000000 10 C 2.921251 3.666027 1.410132 2.234393 0.000000 11 H 3.629976 4.407257 2.234454 2.694030 1.092565 12 C 2.711049 3.801604 2.921202 3.629843 2.170560 13 H 3.801604 4.882701 3.666052 4.407095 2.560356 14 C 1.489773 2.206052 2.833804 3.515034 3.190166 15 H 2.154463 2.488954 2.889371 3.660378 3.402998 16 H 2.118080 2.592900 3.887452 4.438196 4.277972 17 C 2.519104 3.506914 3.189991 4.056447 2.833742 18 H 3.258437 4.214782 4.277897 5.078263 3.887453 19 H 3.294613 4.169487 3.402567 4.423662 2.888882 20 C 2.393917 3.396828 2.985288 3.278747 2.635151 21 C 1.394373 2.172243 2.634856 2.643468 2.985592 22 H 2.172942 2.516107 3.266626 2.896563 3.769825 23 H 3.394751 4.310773 3.769457 3.892143 3.266892 11 12 13 14 15 11 H 0.000000 12 C 2.423361 0.000000 13 H 2.503759 1.102250 0.000000 14 C 4.056517 2.519086 3.506943 0.000000 15 H 4.424007 3.294844 4.169822 1.124014 0.000000 16 H 5.078155 3.258082 4.214465 1.126166 1.800489 17 C 3.514767 1.489765 2.206068 1.522077 2.179878 18 H 4.438009 2.118110 2.592780 2.170226 2.902268 19 H 3.659695 2.154500 2.489146 2.179869 2.291898 20 C 2.643741 1.394369 2.172209 2.889221 3.838200 21 C 3.279163 2.393962 3.396848 2.494339 3.395629 22 H 3.892745 3.394811 4.310803 3.471505 4.313536 23 H 2.896856 2.172925 2.516034 3.983797 4.935404 16 17 18 19 20 16 H 0.000000 17 C 2.170193 0.000000 18 H 2.261091 1.126170 0.000000 19 H 2.902486 1.124011 1.800400 0.000000 20 C 3.465477 2.494411 2.975623 3.395616 0.000000 21 C 2.975200 2.889317 3.465978 3.838121 1.396756 22 H 3.809934 3.983896 4.493733 4.935321 2.171139 23 H 4.493191 3.471591 3.810404 4.313559 1.099485 21 22 23 21 C 0.000000 22 H 1.099487 0.000000 23 H 2.171111 2.509324 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): 1.2200940 0.8807828 0.6753677 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 470.5550688757 Hartrees. Integral buffers will 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) = -0.504198231237E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.99D-02 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=6.67D-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 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18109 -0.97164 -0.89235 -0.86948 Alpha occ. eigenvalues -- -0.83227 -0.81028 -0.67968 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58330 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13831 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.264526 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.677309 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.677313 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.263247 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.263256 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080740 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861881 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.205119 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.829393 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.205252 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.829368 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080672 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861893 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.151505 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.892505 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.897107 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.151506 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897107 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892513 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.149010 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.148925 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859924 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859926 Mulliken charges: 1 1 O -0.264526 2 C 0.322691 3 C 0.322687 4 O -0.263247 5 O -0.263256 6 C -0.080740 7 H 0.138119 8 C -0.205119 9 H 0.170607 10 C -0.205252 11 H 0.170632 12 C -0.080672 13 H 0.138107 14 C -0.151505 15 H 0.107495 16 H 0.102893 17 C -0.151506 18 H 0.102893 19 H 0.107487 20 C -0.149010 21 C -0.148925 22 H 0.140076 23 H 0.140074 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.264526 2 C 0.322691 3 C 0.322687 4 O -0.263247 5 O -0.263256 6 C 0.057379 8 C -0.034513 10 C -0.034620 12 C 0.057434 14 C 0.058883 17 C 0.058873 20 C -0.008936 21 C -0.008849 APT charges: 1 1 O -0.264526 2 C 0.322691 3 C 0.322687 4 O -0.263247 5 O -0.263256 6 C -0.080740 7 H 0.138119 8 C -0.205119 9 H 0.170607 10 C -0.205252 11 H 0.170632 12 C -0.080672 13 H 0.138107 14 C -0.151505 15 H 0.107495 16 H 0.102893 17 C -0.151506 18 H 0.102893 19 H 0.107487 20 C -0.149010 21 C -0.148925 22 H 0.140076 23 H 0.140074 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.264526 2 C 0.322691 3 C 0.322687 4 O -0.263247 5 O -0.263256 6 C 0.057379 8 C -0.034513 10 C -0.034620 12 C 0.057434 14 C 0.058883 17 C 0.058873 20 C -0.008936 21 C -0.008849 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2723 Y= -0.0008 Z= -1.7783 Tot= 5.5641 N-N= 4.705550688757D+02 E-N=-8.432616801418D+02 KE=-4.715037531561D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.614 -0.015 117.868 8.112 0.001 51.673 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000002826 -0.000006113 -0.000014993 2 6 -0.000021412 -0.000003483 0.000008882 3 6 -0.000013418 -0.000008343 0.000000534 4 8 -0.000000371 -0.000006398 0.000003245 5 8 -0.000000609 0.000006276 0.000002754 6 6 0.000005709 -0.000006802 0.000012215 7 1 -0.000004767 0.000002099 0.000000309 8 6 0.000025339 -0.000015651 -0.000012175 9 1 -0.000003512 -0.000000184 -0.000006194 10 6 0.000017621 0.000038147 0.000016522 11 1 0.000001575 0.000003029 -0.000009127 12 6 0.000018880 0.000011847 -0.000001410 13 1 -0.000000722 0.000002916 0.000001502 14 6 -0.000004491 0.000001682 -0.000006146 15 1 0.000001193 -0.000000562 0.000000169 16 1 0.000003669 0.000006147 0.000002010 17 6 -0.000014782 -0.000006233 -0.000000773 18 1 -0.000002791 -0.000000167 -0.000002325 19 1 0.000005420 -0.000003088 -0.000005969 20 6 -0.000003532 -0.000015537 0.000013563 21 6 -0.000002785 0.000003982 -0.000000703 22 1 0.000000101 -0.000000882 -0.000001661 23 1 -0.000003489 -0.000002679 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038147 RMS 0.000009404 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 8 0 2.012973 0.000304 0.283192 2 6 0 1.361463 -1.139679 -0.230218 3 6 0 1.360940 1.139961 -0.230217 4 8 0 1.821462 -2.218715 0.105603 5 8 0 1.820371 2.219236 0.105617 6 6 0 -1.452399 1.359291 0.150212 7 1 0 -1.278559 2.442165 0.041207 8 6 0 0.240044 0.698294 -1.104160 9 1 0 -0.146156 1.352863 -1.889198 10 6 0 0.240321 -0.698607 -1.104129 11 1 0 -0.145825 -1.353460 -1.888943 12 6 0 -1.452583 -1.359614 0.150162 13 1 0 -1.278937 -2.442511 0.041046 14 6 0 -1.030800 0.760747 1.446477 15 1 0 -0.019473 1.146466 1.748642 16 1 0 -1.754779 1.128796 2.227409 17 6 0 -1.030640 -0.761195 1.446367 18 1 0 -1.754193 -1.129552 2.227554 19 1 0 -0.019142 -1.146734 1.748178 20 6 0 -2.368774 -0.703350 -0.653520 21 6 0 -2.368740 0.703217 -0.653460 22 1 0 -2.970249 1.251870 -1.392739 23 1 0 -2.970277 -1.251871 -1.392898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409828 0.000000 3 C 1.409806 2.279640 0.000000 4 O 2.234336 1.220120 3.406693 0.000000 5 O 2.234342 3.406712 1.220121 4.437950 0.000000 6 C 3.724692 3.782512 2.847404 4.849977 3.384157 7 H 4.105536 4.457913 2.955734 5.598042 3.107606 8 C 2.356950 2.323682 1.488373 3.531763 2.504847 9 H 3.348213 3.352297 2.251418 4.539484 2.932084 10 C 2.356997 1.488363 2.323756 2.504832 3.531834 11 H 3.348322 2.251442 3.352441 2.932081 4.539642 12 C 3.725205 2.848142 3.782654 3.385175 4.849987 13 H 4.106416 2.956800 4.458322 3.109136 5.598371 14 C 3.346051 3.485088 2.945425 4.337111 3.471926 15 H 2.755370 3.324053 2.412771 4.172896 2.689869 16 H 4.387417 4.571309 3.968344 5.338294 4.297995 17 C 3.346108 2.945563 3.484965 3.472247 4.336916 18 H 4.387329 3.968382 4.571147 4.298169 5.338024 19 H 2.755244 2.412502 3.323800 2.689799 4.172717 20 C 4.535666 3.779449 4.181835 4.520030 5.163984 21 C 4.535505 4.182081 3.778940 5.164460 4.519199 22 H 5.404412 5.082784 4.485887 6.103317 5.111840 23 H 5.404628 4.486467 5.082532 5.112833 6.102823 6 7 8 9 10 6 C 0.000000 7 H 1.102143 0.000000 8 C 2.207879 2.580525 0.000000 9 H 2.421880 2.489051 1.092655 0.000000 10 C 2.945101 3.671954 1.396901 2.230298 0.000000 11 H 3.636524 4.406283 2.230353 2.706323 1.092645 12 C 2.718905 3.807319 2.945046 3.636381 2.208189 13 H 3.807323 4.884676 3.671983 4.406120 2.580847 14 C 1.488726 2.205298 2.850385 3.501417 3.201727 15 H 2.157209 2.485854 2.899429 3.645892 3.407359 16 H 2.111708 2.594457 3.906918 4.425418 4.291733 17 C 2.520785 3.506773 3.201552 4.046918 2.850314 18 H 3.255882 4.214677 4.291657 5.069103 3.906906 19 H 3.299679 4.168942 3.406925 4.415271 2.898930 20 C 2.395875 3.400806 2.995599 3.270312 2.647725 21 C 1.384198 2.166794 2.647434 2.624684 2.995899 22 H 2.167050 2.516906 3.270429 2.869176 3.767681 23 H 3.391653 4.308651 3.767317 3.873837 3.270693 11 12 13 14 15 11 H 0.000000 12 C 2.421901 0.000000 13 H 2.488942 1.102146 0.000000 14 C 4.046984 2.520766 3.506803 0.000000 15 H 4.415611 3.299906 4.169279 1.123773 0.000000 16 H 5.068992 3.255528 4.214361 1.126703 1.800227 17 C 3.501139 1.488721 2.205312 1.521941 2.180137 18 H 4.425216 2.111742 2.594330 2.169472 2.901528 19 H 3.645193 2.157250 2.486045 2.180128 2.293200 20 C 2.624960 1.384194 2.166759 2.888554 3.835547 21 C 3.270731 2.395918 3.400825 2.490608 3.389044 22 H 3.874446 3.391711 4.308681 3.473300 4.311202 23 H 2.869479 2.167035 2.516834 3.984251 4.932397 16 17 18 19 20 16 H 0.000000 17 C 2.169439 0.000000 18 H 2.258348 1.126707 0.000000 19 H 2.901747 1.123770 1.800139 0.000000 20 C 3.468934 2.490677 2.976566 3.389028 0.000000 21 C 2.976151 2.888648 3.469431 3.835465 1.406567 22 H 3.820731 3.984349 4.500721 4.932311 2.175110 23 H 4.500181 3.473382 3.821191 4.311219 1.099710 21 22 23 21 C 0.000000 22 H 1.099712 0.000000 23 H 2.175082 2.503741 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): 1.2176288 0.8784619 0.6743030 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 470.3298677931 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= -0.122755 -0.000019 0.014688 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) = -0.512110107938E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-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=8.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.39D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=2.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000431193 -0.000005845 0.001009754 2 6 0.000736940 -0.000028373 0.000220562 3 6 0.000742771 0.000016552 0.000211222 4 8 -0.000274386 -0.000116279 0.000040486 5 8 -0.000275928 0.000115100 0.000039314 6 6 -0.007824668 0.002278992 0.004349811 7 1 -0.000194349 0.000021351 0.000184149 8 6 0.006270529 -0.001947506 -0.006457173 9 1 -0.000471122 -0.000012848 0.000721937 10 6 0.006261249 0.001968497 -0.006426221 11 1 -0.000465781 0.000015482 0.000719393 12 6 -0.007809065 -0.002271754 0.004333443 13 1 -0.000190558 -0.000016437 0.000185401 14 6 -0.000031404 0.000002798 -0.000047716 15 1 0.000030816 0.000024467 -0.000222952 16 1 0.000195227 -0.000070760 0.000208550 17 6 -0.000041845 -0.000007641 -0.000043900 18 1 0.000188782 0.000076601 0.000203911 19 1 0.000034956 -0.000028178 -0.000229313 20 6 0.000908484 -0.002079313 0.000815481 21 6 0.000910407 0.002068621 0.000801312 22 1 0.000435766 -0.000155577 -0.000309509 23 1 0.000431987 0.000152049 -0.000307942 ------------------------------------------------------------------- Cartesian Forces: Max 0.007824668 RMS 0.002271759 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 = 0.000012370 at pt 1 Maximum DWI gradient std dev = 0.028551782 at pt 22 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 0.26530 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.013630 0.000296 0.284860 2 6 0 1.363039 -1.139641 -0.230057 3 6 0 1.362536 1.139914 -0.230079 4 8 0 1.821085 -2.219001 0.105754 5 8 0 1.819995 2.219514 0.105767 6 6 0 -1.468973 1.363676 0.158932 7 1 0 -1.283649 2.444029 0.045938 8 6 0 0.253302 0.693043 -1.116930 9 1 0 -0.160179 1.358162 -1.878202 10 6 0 0.253551 -0.693315 -1.116854 11 1 0 -0.159779 -1.358698 -1.877965 12 6 0 -1.469109 -1.363985 0.158852 13 1 0 -1.283929 -2.444352 0.045764 14 6 0 -1.030875 0.760710 1.446484 15 1 0 -0.018338 1.146902 1.743252 16 1 0 -1.750137 1.127299 2.233062 17 6 0 -1.030739 -0.761159 1.446373 18 1 0 -1.749667 -1.127992 2.233139 19 1 0 -0.018042 -1.147221 1.742772 20 6 0 -2.366571 -0.707773 -0.651529 21 6 0 -2.366524 0.707614 -0.651487 22 1 0 -2.960922 1.249197 -1.401660 23 1 0 -2.961010 -1.249251 -1.401746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409916 0.000000 3 C 1.409899 2.279554 0.000000 4 O 2.234823 1.219669 3.406664 0.000000 5 O 2.234837 3.406686 1.219671 4.438515 0.000000 6 C 3.742083 3.799763 2.866852 4.864450 3.398911 7 H 4.111078 4.463611 2.962971 5.602392 3.112329 8 C 2.354501 2.318791 1.488825 3.526032 2.505919 9 H 3.353816 3.357915 2.254462 4.545061 2.932430 10 C 2.354522 1.488818 2.318824 2.505922 3.526063 11 H 3.353861 2.254454 3.357980 2.932419 4.545140 12 C 3.742541 2.867515 3.799867 3.399889 4.864410 13 H 4.111857 2.963915 4.463948 3.113758 5.602642 14 C 3.346134 3.486108 2.946706 4.337039 3.471757 15 H 2.751456 3.321209 2.408505 4.170633 2.685390 16 H 4.385382 4.571415 3.969377 5.336364 4.296994 17 C 3.346208 2.946835 3.486020 3.472097 4.336856 18 H 4.385343 3.969434 4.571285 4.297247 5.336103 19 H 2.751363 2.408215 3.321013 2.685317 4.170501 20 C 4.534793 3.778113 4.183038 4.515943 5.164285 21 C 4.534622 4.183252 3.777612 5.164741 4.515109 22 H 5.399100 5.076992 4.480718 6.096580 5.105979 23 H 5.399357 4.481325 5.076806 5.106995 6.096140 6 7 8 9 10 6 C 0.000000 7 H 1.101942 0.000000 8 C 2.245841 2.603926 0.000000 9 H 2.421340 2.478630 1.092192 0.000000 10 C 2.970847 3.682119 1.386359 2.226967 0.000000 11 H 3.643386 4.407406 2.226983 2.716860 1.092185 12 C 2.727661 3.814200 2.970805 3.643209 2.246059 13 H 3.814201 4.888382 3.682144 4.407218 2.604161 14 C 1.487712 2.204311 2.867888 3.488351 3.214753 15 H 2.159028 2.482825 2.908680 3.630382 3.411822 16 H 2.106405 2.595169 3.927441 4.414040 4.307126 17 C 2.522792 3.506910 3.214652 4.037597 2.867775 18 H 3.254156 4.214304 4.307089 5.060687 3.927375 19 H 3.304293 4.168703 3.411466 4.405520 2.908136 20 C 2.398631 3.404855 3.007095 3.262052 2.661161 21 C 1.375788 2.161980 2.660890 2.606914 3.007318 22 H 2.162051 2.517223 3.274388 2.843084 3.766605 23 H 3.389583 4.306930 3.766354 3.856198 3.274695 11 12 13 14 15 11 H 0.000000 12 C 2.421362 0.000000 13 H 2.478526 1.101941 0.000000 14 C 4.037655 2.522771 3.506918 0.000000 15 H 4.405820 3.304484 4.168968 1.123587 0.000000 16 H 5.060629 3.253893 4.214062 1.127134 1.799840 17 C 3.488101 1.487709 2.204303 1.521869 2.180319 18 H 4.413858 2.106436 2.595058 2.168567 2.900454 19 H 3.629677 2.159024 2.482913 2.180325 2.294124 20 C 2.607256 1.375779 2.161952 2.888283 3.832622 21 C 3.262456 2.398651 3.404859 2.487621 3.382561 22 H 3.856734 3.389606 4.306931 3.475000 4.308101 23 H 2.843529 2.162036 2.517171 3.984692 4.928679 16 17 18 19 20 16 H 0.000000 17 C 2.168568 0.000000 18 H 2.255291 1.127131 0.000000 19 H 2.900686 1.123588 1.799820 0.000000 20 C 3.473952 2.487667 2.979675 3.382511 0.000000 21 C 2.979377 2.888362 3.474338 3.832526 1.415387 22 H 3.833023 3.984775 4.508872 4.928572 2.178459 23 H 4.508440 3.475048 3.833333 4.308070 1.099719 21 22 23 21 C 0.000000 22 H 1.099719 0.000000 23 H 2.178445 2.498448 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): 1.2147264 0.8758120 0.6730471 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 470.0549792839 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= -0.000081 0.000000 0.000134 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) = -0.531903406522E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-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 8 0.000694946 -0.000001509 0.001921572 2 6 0.001488432 0.000066781 -0.000038631 3 6 0.001492220 -0.000066651 -0.000045490 4 8 -0.000438062 -0.000304893 0.000191375 5 8 -0.000436320 0.000301308 0.000190562 6 6 -0.012419117 0.003685514 0.007111391 7 1 -0.000429041 0.000135559 0.000376448 8 6 0.010096777 -0.002823224 -0.010221135 9 1 -0.000721696 0.000109984 0.000916013 10 6 0.010090242 0.002831622 -0.010211237 11 1 -0.000722350 -0.000110683 0.000915024 12 6 -0.012403648 -0.003683378 0.007102570 13 1 -0.000427474 -0.000135061 0.000375852 14 6 -0.000220098 0.000006968 0.000112410 15 1 0.000064736 0.000030396 -0.000400652 16 1 0.000348985 -0.000122306 0.000402184 17 6 -0.000225969 -0.000005987 0.000110044 18 1 0.000346695 0.000122505 0.000400800 19 1 0.000063272 -0.000031052 -0.000399115 20 6 0.001234422 -0.002703809 0.001121733 21 6 0.001237915 0.002699090 0.001119419 22 1 0.000643337 -0.000208825 -0.000525992 23 1 0.000641797 0.000207653 -0.000525142 ------------------------------------------------------------------- Cartesian Forces: Max 0.012419117 RMS 0.003611810 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 = 0.000013808 at pt 19 Maximum DWI gradient std dev = 0.022448596 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26521 NET REACTION COORDINATE UP TO THIS POINT = 0.53051 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.014283 0.000295 0.286887 2 6 0 1.365220 -1.139517 -0.230398 3 6 0 1.364720 1.139791 -0.230428 4 8 0 1.820658 -2.219350 0.106015 5 8 0 1.819570 2.219860 0.106027 6 6 0 -1.485325 1.368326 0.168091 7 1 0 -1.291474 2.446743 0.052444 8 6 0 0.266638 0.688907 -1.130015 9 1 0 -0.172486 1.362955 -1.868133 10 6 0 0.266881 -0.689172 -1.129929 11 1 0 -0.172085 -1.363489 -1.867891 12 6 0 -1.485445 -1.368633 0.168001 13 1 0 -1.291735 -2.447064 0.052263 14 6 0 -1.031274 0.760704 1.446790 15 1 0 -0.017051 1.147233 1.736852 16 1 0 -1.744568 1.125579 2.240078 17 6 0 -1.031143 -0.761153 1.446677 18 1 0 -1.744125 -1.126269 2.240134 19 1 0 -0.016774 -1.147560 1.736391 20 6 0 -2.364866 -0.711391 -0.649969 21 6 0 -2.364815 0.711227 -0.649929 22 1 0 -2.951730 1.246585 -1.410408 23 1 0 -2.951832 -1.246649 -1.410480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409978 0.000000 3 C 1.409963 2.279308 0.000000 4 O 2.235403 1.219277 3.406596 0.000000 5 O 2.235418 3.406616 1.219279 4.439210 0.000000 6 C 3.759372 3.817549 2.886833 4.879016 3.413400 7 H 4.119235 4.472056 2.973803 5.608980 3.119766 8 C 2.352883 2.315023 1.489408 3.521464 2.506634 9 H 3.359004 3.362898 2.257185 4.550032 2.932556 10 C 2.352902 1.489402 2.315051 2.506637 3.521492 11 H 3.359044 2.257178 3.362955 2.932546 4.550103 12 C 3.759813 2.887475 3.817640 3.414364 4.878960 13 H 4.119997 2.974725 4.472382 3.121176 5.609215 14 C 3.346493 3.488121 2.949162 4.337270 3.471901 15 H 2.746668 3.318128 2.404067 4.167815 2.680167 16 H 4.382943 4.572166 3.971307 5.334193 4.295895 17 C 3.346571 2.949288 3.488041 3.472245 4.337090 18 H 4.382916 3.971364 4.572047 4.296157 5.333940 19 H 2.746603 2.403796 3.317963 2.680115 4.167705 20 C 4.534440 3.777946 4.184818 4.512656 5.164617 21 C 4.534264 4.185024 3.777444 5.165067 4.511821 22 H 5.394010 5.071683 4.476104 6.089987 5.100211 23 H 5.394277 4.476719 5.071513 5.101232 6.089561 6 7 8 9 10 6 C 0.000000 7 H 1.101787 0.000000 8 C 2.283871 2.629811 0.000000 9 H 2.422764 2.472923 1.091782 0.000000 10 C 2.998063 3.696003 1.378080 2.224683 0.000000 11 H 3.651389 4.411189 2.224696 2.726444 1.091779 12 C 2.736959 3.822051 2.998018 3.651202 2.284061 13 H 3.822054 4.893807 3.696028 4.410996 2.630028 14 C 1.486754 2.203323 2.886114 3.476915 3.229060 15 H 2.160028 2.479941 2.917099 3.614777 3.416349 16 H 2.102204 2.595479 3.948817 4.405132 4.323910 17 C 2.525024 3.507457 3.228971 4.029528 2.885991 18 H 3.253204 4.213940 4.323879 5.054121 3.948736 19 H 3.308458 4.168879 3.416024 4.395398 2.916569 20 C 2.401674 3.408719 3.019287 3.254745 2.675246 21 C 1.369102 2.158103 2.674982 2.591347 3.019493 22 H 2.157968 2.517294 3.278341 2.819088 3.766335 23 H 3.388307 4.305587 3.766110 3.839823 3.278658 11 12 13 14 15 11 H 0.000000 12 C 2.422766 0.000000 13 H 2.472801 1.101786 0.000000 14 C 4.029580 2.525005 3.507467 0.000000 15 H 4.395672 3.308634 4.169129 1.123472 0.000000 16 H 5.054065 3.252959 4.213712 1.127488 1.799451 17 C 3.476658 1.486752 2.203314 1.521858 2.180487 18 H 4.404934 2.102234 2.595368 2.167537 2.899118 19 H 3.614083 2.160027 2.480025 2.180493 2.294793 20 C 2.591689 1.369096 2.158078 2.888241 3.829313 21 C 3.255141 2.401691 3.408721 2.485360 3.376215 22 H 3.840339 3.388323 4.305582 3.476754 4.304354 23 H 2.819551 2.157956 2.517248 3.985223 4.924359 16 17 18 19 20 16 H 0.000000 17 C 2.167538 0.000000 18 H 2.251848 1.127486 0.000000 19 H 2.899334 1.123473 1.799431 0.000000 20 C 3.480173 2.485401 2.984985 3.376166 0.000000 21 C 2.984718 2.888311 3.480533 3.829219 1.422618 22 H 3.846808 3.985298 4.518318 4.924251 2.180905 23 H 4.517912 3.476794 3.847081 4.304322 1.099730 21 22 23 21 C 0.000000 22 H 1.099730 0.000000 23 H 2.180895 2.493233 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): 1.2114680 0.8728565 0.6716443 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 469.7339917946 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= -0.000083 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) = -0.557872258849E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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=1.57D-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=6.16D-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=9.89D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000766664 -0.000000879 0.002650142 2 6 0.002266120 0.000160069 -0.000580534 3 6 0.002268448 -0.000159569 -0.000586533 4 8 -0.000551809 -0.000454882 0.000384602 5 8 -0.000549770 0.000451556 0.000383439 6 6 -0.014239825 0.004338696 0.008486396 7 1 -0.000721836 0.000241335 0.000576869 8 6 0.011759538 -0.002547896 -0.011958524 9 1 -0.000706196 0.000143496 0.000884985 10 6 0.011754018 0.002553408 -0.011951693 11 1 -0.000706071 -0.000143232 0.000885419 12 6 -0.014226678 -0.004336252 0.008478018 13 1 -0.000720580 -0.000241176 0.000576431 14 6 -0.000562281 0.000031483 0.000442331 15 1 0.000087325 0.000018839 -0.000537156 16 1 0.000479137 -0.000144713 0.000569570 17 6 -0.000567570 -0.000030900 0.000440011 18 1 0.000477174 0.000145003 0.000568041 19 1 0.000086112 -0.000019428 -0.000535982 20 6 0.001093257 -0.002543358 0.001014051 21 6 0.001095584 0.002539133 0.001012537 22 1 0.000710125 -0.000219373 -0.000601654 23 1 0.000709113 0.000218643 -0.000600765 ------------------------------------------------------------------- Cartesian Forces: Max 0.014239825 RMS 0.004184722 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 = 0.000010285 at pt 45 Maximum DWI gradient std dev = 0.014080680 at pt 25 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26521 NET REACTION COORDINATE UP TO THIS POINT = 0.79572 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.014889 0.000295 0.289286 2 6 0 1.368083 -1.139321 -0.231389 3 6 0 1.367585 1.139596 -0.231425 4 8 0 1.820183 -2.219766 0.106417 5 8 0 1.819097 2.220274 0.106427 6 6 0 -1.501419 1.373062 0.177568 7 1 0 -1.302624 2.450360 0.061008 8 6 0 0.279985 0.685806 -1.143293 9 1 0 -0.182428 1.367120 -1.859660 10 6 0 0.280222 -0.686065 -1.143201 11 1 0 -0.182025 -1.367652 -1.859411 12 6 0 -1.501525 -1.373366 0.177469 13 1 0 -1.302871 -2.450680 0.060821 14 6 0 -1.032062 0.760728 1.447482 15 1 0 -0.015609 1.147346 1.729375 16 1 0 -1.737943 1.123852 2.248552 17 6 0 -1.031937 -0.761177 1.447366 18 1 0 -1.737523 -1.124537 2.248587 19 1 0 -0.015348 -1.147679 1.728928 20 6 0 -2.363616 -0.714250 -0.648808 21 6 0 -2.363564 0.714081 -0.648769 22 1 0 -2.942881 1.244119 -1.418778 23 1 0 -2.942994 -1.244191 -1.418839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410030 0.000000 3 C 1.410018 2.278917 0.000000 4 O 2.236073 1.218962 3.406508 0.000000 5 O 2.236086 3.406525 1.218964 4.440040 0.000000 6 C 3.776426 3.835800 2.907399 4.893518 3.427631 7 H 4.130475 4.483747 2.988919 5.618191 3.130518 8 C 2.352042 2.312275 1.490068 3.518001 2.507042 9 H 3.363686 3.367135 2.259526 4.554301 2.932486 10 C 2.352058 1.490062 2.312300 2.507043 3.518026 11 H 3.363720 2.259519 3.367183 2.932476 4.554363 12 C 3.776853 2.908023 3.835879 3.428584 4.893448 13 H 4.131223 2.989823 4.484063 3.131911 5.618414 14 C 3.347176 3.491346 2.953063 4.337869 3.472436 15 H 2.740894 3.314822 2.399588 4.164321 2.674187 16 H 4.380052 4.573780 3.974273 5.331866 4.294575 17 C 3.347259 2.953187 3.491273 3.472783 4.337691 18 H 4.380035 3.974329 4.573670 4.294845 5.331619 19 H 2.740853 2.399332 3.314682 2.674152 4.164229 20 C 4.534524 3.778956 4.187221 4.510113 5.164969 21 C 4.534345 4.187421 3.778454 5.165414 4.509278 22 H 5.389255 5.067060 4.472231 6.083708 5.094660 23 H 5.389531 4.472854 5.066901 5.095685 6.083294 6 7 8 9 10 6 C 0.000000 7 H 1.101670 0.000000 8 C 2.321722 2.658692 0.000000 9 H 2.426946 2.473300 1.091420 0.000000 10 C 3.026331 3.713850 1.371870 2.223269 0.000000 11 H 3.660819 4.418254 2.223279 2.734772 1.091417 12 C 2.746428 3.830667 3.026281 3.660625 2.321891 13 H 3.830673 4.901040 3.713875 4.418058 2.658895 14 C 1.485911 2.202356 2.905029 3.467964 3.244525 15 H 2.160251 2.477439 2.924485 3.599625 3.420614 16 H 2.099292 2.595087 3.970961 4.399569 4.341979 17 C 2.527405 3.508451 3.244443 4.023398 2.904900 18 H 3.253132 4.213613 4.341950 5.050185 3.970866 19 H 3.311988 4.169524 3.420313 4.385213 2.923966 20 C 2.404819 3.412375 3.032045 3.248976 2.689814 21 C 1.363958 2.155004 2.689554 2.578772 3.032239 22 H 2.154706 2.516988 3.282449 2.798143 3.766955 23 H 3.387723 4.304703 3.766750 3.825440 3.282774 11 12 13 14 15 11 H 0.000000 12 C 2.426931 0.000000 13 H 2.473164 1.101669 0.000000 14 C 4.023445 2.527388 3.508462 0.000000 15 H 4.385464 3.312152 4.169761 1.123439 0.000000 16 H 5.050132 3.252903 4.213399 1.127759 1.799037 17 C 3.467700 1.485910 2.202347 1.521905 2.180576 18 H 4.399356 2.099319 2.594975 2.166488 2.897589 19 H 3.598937 2.160251 2.477520 2.180582 2.295025 20 C 2.579115 1.363953 2.154981 2.888430 3.825497 21 C 3.249366 2.404832 3.412375 2.483816 3.369893 22 H 3.825942 3.387734 4.304694 3.478554 4.299902 23 H 2.798624 2.154696 2.516946 3.985869 4.919378 16 17 18 19 20 16 H 0.000000 17 C 2.166489 0.000000 18 H 2.248389 1.127757 0.000000 19 H 2.897792 1.123439 1.799019 0.000000 20 C 3.487804 2.483851 2.992528 3.369845 0.000000 21 C 2.992287 2.888494 3.488139 3.825404 1.428331 22 H 3.862078 3.985937 4.529126 4.919268 2.182570 23 H 4.528745 3.478587 3.862316 4.299868 1.099756 21 22 23 21 C 0.000000 22 H 1.099756 0.000000 23 H 2.182562 2.488310 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): 1.2078898 0.8695946 0.6701073 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 469.3675730543 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= -0.000085 0.000000 0.000183 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) = -0.585914944370E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-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=5.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.83D-07 Max=9.66D-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=2.79D-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 8 0.000692200 -0.000000496 0.003139452 2 6 0.002944667 0.000224184 -0.001243114 3 6 0.002946115 -0.000223236 -0.001248306 4 8 -0.000612326 -0.000540372 0.000573654 5 8 -0.000610313 0.000537045 0.000572008 6 6 -0.014355493 0.004359005 0.008833620 7 1 -0.000995458 0.000321409 0.000745161 8 6 0.011999654 -0.001906701 -0.012252391 9 1 -0.000541490 0.000133208 0.000720266 10 6 0.011996053 0.001911345 -0.012247508 11 1 -0.000541405 -0.000133062 0.000720662 12 6 -0.014344616 -0.004357344 0.008826557 13 1 -0.000994414 -0.000321289 0.000744783 14 6 -0.000941833 0.000056747 0.000835369 15 1 0.000093956 -0.000002759 -0.000625771 16 1 0.000569759 -0.000141430 0.000681861 17 6 -0.000946459 -0.000056243 0.000833030 18 1 0.000568042 0.000141654 0.000680475 19 1 0.000092857 0.000002261 -0.000624770 20 6 0.000806558 -0.002031521 0.000751113 21 6 0.000808103 0.002028159 0.000750411 22 1 0.000683320 -0.000202811 -0.000583602 23 1 0.000682523 0.000202249 -0.000582960 ------------------------------------------------------------------- Cartesian Forces: Max 0.014355493 RMS 0.004267975 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= -0.0029941674 Current lowest Hessian eigenvalue = 0.0000004519 Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006455 at pt 45 Maximum DWI gradient std dev = 0.010407654 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26521 NET REACTION COORDINATE UP TO THIS POINT = 1.06093 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.015407 0.000294 0.292024 2 6 0 1.371660 -1.139072 -0.233121 3 6 0 1.371164 1.139347 -0.233163 4 8 0 1.819672 -2.220232 0.106965 5 8 0 1.818588 2.220736 0.106974 6 6 0 -1.517234 1.377676 0.187211 7 1 0 -1.317227 2.454779 0.071640 8 6 0 0.293259 0.683532 -1.156590 9 1 0 -0.189666 1.370621 -1.853163 10 6 0 0.293493 -0.683786 -1.156494 11 1 0 -0.189261 -1.371152 -1.852909 12 6 0 -1.517329 -1.377978 0.187104 13 1 0 -1.317461 -2.455097 0.071449 14 6 0 -1.033280 0.760773 1.448607 15 1 0 -0.014093 1.147185 1.720914 16 1 0 -1.730363 1.122297 2.258312 17 6 0 -1.033160 -0.761221 1.448489 18 1 0 -1.729963 -1.122979 2.258329 19 1 0 -0.013847 -1.147524 1.720479 20 6 0 -2.362727 -0.716451 -0.647990 21 6 0 -2.362673 0.716279 -0.647952 22 1 0 -2.934585 1.241878 -1.426552 23 1 0 -2.934706 -1.241955 -1.426605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410086 0.000000 3 C 1.410075 2.278419 0.000000 4 O 2.236804 1.218721 3.406408 0.000000 5 O 2.236816 3.406423 1.218722 4.440968 0.000000 6 C 3.793114 3.854401 2.928541 4.907781 3.441641 7 H 4.144818 4.498751 3.008440 5.630019 3.144735 8 C 2.351827 2.310331 1.490760 3.515445 2.507234 9 H 3.367784 3.370583 2.261433 4.557825 2.932221 10 C 2.351842 1.490754 2.310353 2.507233 3.515468 11 H 3.367813 2.261427 3.370625 2.932210 4.557879 12 C 3.793530 2.929151 3.854470 3.442585 4.907699 13 H 4.145554 3.009329 4.499058 3.146114 5.630230 14 C 3.348209 3.495906 2.958550 4.338862 3.473417 15 H 2.734220 3.311425 2.395290 4.160171 2.667589 16 H 4.376754 4.576416 3.978342 5.329498 4.293003 17 C 3.348295 2.958673 3.495838 3.473766 4.338686 18 H 4.376745 3.978398 4.576313 4.293278 5.329257 19 H 2.734199 2.395048 3.311307 2.667568 4.160096 20 C 4.534911 3.781055 4.190228 4.508190 5.165311 21 C 4.534730 4.190425 3.780552 5.165753 4.507355 22 H 5.384928 5.063294 4.469246 6.077897 5.089451 23 H 5.385211 4.469875 5.063144 5.090479 6.077492 6 7 8 9 10 6 C 0.000000 7 H 1.101595 0.000000 8 C 2.359136 2.690638 0.000000 9 H 2.434257 2.480254 1.091110 0.000000 10 C 3.055143 3.735415 1.367317 2.222471 0.000000 11 H 3.671737 4.428763 2.222478 2.741773 1.091108 12 C 2.755654 3.839713 3.055089 3.671536 2.359288 13 H 3.839721 4.909876 3.735438 4.428564 2.690830 14 C 1.485228 2.201436 2.924504 3.461977 3.260925 15 H 2.159815 2.475492 2.930780 3.585355 3.424404 16 H 2.097643 2.593785 3.993635 4.397686 4.361059 17 C 2.529827 3.509852 3.260849 4.019594 2.924370 18 H 3.253930 4.213349 4.361030 5.049250 3.993530 19 H 3.314773 4.170618 3.424121 4.375258 2.930271 20 C 2.407859 3.415792 3.045142 3.245074 2.704653 21 C 1.360041 2.152476 2.704397 2.569564 3.045327 22 H 2.152105 2.516258 3.286884 2.780854 3.768501 23 H 3.387639 4.304279 3.768311 3.813496 3.287215 11 12 13 14 15 11 H 0.000000 12 C 2.434228 0.000000 13 H 2.480107 1.101594 0.000000 14 C 4.019637 2.529812 3.509864 0.000000 15 H 4.375490 3.314927 4.170844 1.123480 0.000000 16 H 5.049201 3.253715 4.213147 1.127940 1.798611 17 C 3.461706 1.485227 2.201427 1.521994 2.180534 18 H 4.397457 2.097667 2.593673 2.165534 2.895975 19 H 3.584673 2.159816 2.475572 2.180540 2.294710 20 C 2.569906 1.360036 2.152456 2.888830 3.821116 21 C 3.245460 2.407870 3.415792 2.482907 3.363485 22 H 3.813988 3.387646 4.304268 3.480368 4.294738 23 H 2.781348 2.152096 2.516220 3.986626 4.913741 16 17 18 19 20 16 H 0.000000 17 C 2.165536 0.000000 18 H 2.245277 1.127938 0.000000 19 H 2.896167 1.123480 1.798594 0.000000 20 C 3.496781 2.482937 3.002057 3.363437 0.000000 21 C 3.001839 2.888888 3.497093 3.821022 1.432730 22 H 3.878489 3.986688 4.541146 4.913629 2.183628 23 H 4.540787 3.480395 3.878698 4.294703 1.099798 21 22 23 21 C 0.000000 22 H 1.099798 0.000000 23 H 2.183621 2.483833 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): 1.2040765 0.8660537 0.6684611 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 468.9622763772 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= -0.000090 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) = -0.613644142044E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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=2.35D-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 8 0.000537391 -0.000000271 0.003363647 2 6 0.003448758 0.000248732 -0.001860838 3 6 0.003449665 -0.000247545 -0.001865181 4 8 -0.000616047 -0.000558473 0.000719619 5 8 -0.000614108 0.000555253 0.000717500 6 6 -0.013597912 0.003968647 0.008550025 7 1 -0.001205268 0.000361608 0.000862614 8 6 0.011466693 -0.001313066 -0.011688829 9 1 -0.000331639 0.000105936 0.000507538 10 6 0.011464692 0.001317233 -0.011685642 11 1 -0.000331526 -0.000105782 0.000507849 12 6 -0.013589267 -0.003967734 0.008544288 13 1 -0.001204365 -0.000361511 0.000862275 14 6 -0.001285537 0.000071149 0.001198314 15 1 0.000084859 -0.000026808 -0.000666646 16 1 0.000615006 -0.000117945 0.000732065 17 6 -0.001289639 -0.000070747 0.001196169 18 1 0.000613520 0.000118134 0.000730860 19 1 0.000083885 0.000026384 -0.000665808 20 6 0.000545877 -0.001490322 0.000483979 21 6 0.000546837 0.001487554 0.000483876 22 1 0.000604363 -0.000171690 -0.000514055 23 1 0.000603760 0.000171263 -0.000513617 ------------------------------------------------------------------- Cartesian Forces: Max 0.013597912 RMS 0.004087422 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 = 0.000003617 at pt 34 Maximum DWI gradient std dev = 0.008152268 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26521 NET REACTION COORDINATE UP TO THIS POINT = 1.32614 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.015813 0.000294 0.295013 2 6 0 1.375927 -1.138793 -0.235604 3 6 0 1.375432 1.139070 -0.235650 4 8 0 1.819154 -2.220719 0.107649 5 8 0 1.818071 2.221221 0.107656 6 6 0 -1.532770 1.381991 0.196901 7 1 0 -1.335090 2.459789 0.084188 8 6 0 0.306411 0.681864 -1.169755 9 1 0 -0.194171 1.373464 -1.848783 10 6 0 0.306643 -0.682114 -1.169656 11 1 0 -0.193763 -1.373994 -1.848526 12 6 0 -1.532857 -1.382292 0.196789 13 1 0 -1.335312 -2.460106 0.083992 14 6 0 -1.034945 0.760826 1.450176 15 1 0 -0.012628 1.146734 1.711670 16 1 0 -1.722058 1.121075 2.269049 17 6 0 -1.034830 -0.761273 1.450055 18 1 0 -1.721676 -1.121754 2.269049 19 1 0 -0.012396 -1.147078 1.711245 20 6 0 -2.362103 -0.718123 -0.647459 21 6 0 -2.362048 0.717948 -0.647420 22 1 0 -2.927028 1.239926 -1.433553 23 1 0 -2.927157 -1.240008 -1.433600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410152 0.000000 3 C 1.410143 2.277864 0.000000 4 O 2.237561 1.218538 3.406307 0.000000 5 O 2.237570 3.406320 1.218539 4.441940 0.000000 6 C 3.809351 3.873233 2.950212 4.921674 3.455490 7 H 4.161984 4.516821 3.032082 5.644196 3.162260 8 C 2.352050 2.308961 1.491440 3.513565 2.507292 9 H 3.371274 3.373277 2.262916 4.560620 2.931802 10 C 2.352062 1.491435 2.308980 2.507290 3.513587 11 H 3.371298 2.262911 3.373312 2.931791 4.560668 12 C 3.809757 2.950811 3.873295 3.456426 4.921582 13 H 4.162708 3.032957 4.517120 3.163625 5.644396 14 C 3.349616 3.501816 2.965635 4.340261 3.474883 15 H 2.726869 3.308111 2.391406 4.155484 2.660609 16 H 4.373173 4.580154 3.983502 5.327233 4.291207 17 C 3.349705 2.965758 3.501752 3.475235 4.340086 18 H 4.373172 3.983557 4.580057 4.291485 5.326998 19 H 2.726868 2.391179 3.308012 2.660601 4.155424 20 C 4.535474 3.784106 4.193795 4.506760 5.165636 21 C 4.535292 4.193989 3.783603 5.166076 4.505925 22 H 5.381106 5.060515 4.467248 6.072694 5.084706 23 H 5.381394 4.467883 5.060372 5.085736 6.072295 6 7 8 9 10 6 C 0.000000 7 H 1.101558 0.000000 8 C 2.395937 2.725419 0.000000 9 H 2.444739 2.493627 1.090858 0.000000 10 C 3.084064 3.760181 1.363978 2.222033 0.000000 11 H 3.684041 4.442510 2.222039 2.747458 1.090857 12 C 2.764283 3.848815 3.084006 3.683835 2.396077 13 H 3.848824 4.919895 3.760202 4.442307 2.725602 14 C 1.484713 2.200565 2.944403 3.459098 3.278026 15 H 2.158866 2.474210 2.936069 3.572281 3.427632 16 H 2.097070 2.591431 4.016586 4.399396 4.380846 17 C 2.532177 3.511551 3.277953 4.018227 2.944266 18 H 3.255490 4.213136 4.380816 5.051329 4.016473 19 H 3.316770 4.172089 3.427365 4.365774 2.935570 20 C 2.410646 3.418945 3.058386 3.243123 2.719594 21 C 1.357031 2.150326 2.719340 2.563721 3.058564 22 H 2.150004 2.515128 3.291831 2.767446 3.771009 23 H 3.387880 4.304283 3.770831 3.804186 3.292169 11 12 13 14 15 11 H 0.000000 12 C 2.444699 0.000000 13 H 2.493472 1.101558 0.000000 14 C 4.018268 2.532163 3.511564 0.000000 15 H 4.365990 3.316916 4.172304 1.123582 0.000000 16 H 5.051284 3.255289 4.212944 1.128032 1.798188 17 C 3.458823 1.484713 2.200557 1.522099 2.180328 18 H 4.399155 2.097091 2.591319 2.164777 2.894401 19 H 3.571604 2.158867 2.474288 2.180335 2.293813 20 C 2.564064 1.357028 2.150308 2.889414 3.816178 21 C 3.243506 2.410655 3.418944 2.482529 3.356924 22 H 3.804670 3.387884 4.304270 3.482156 4.288921 23 H 2.767951 2.149997 2.515094 3.987477 4.907519 16 17 18 19 20 16 H 0.000000 17 C 2.164779 0.000000 18 H 2.242829 1.128031 0.000000 19 H 2.894583 1.123582 1.798172 0.000000 20 C 3.506897 2.482556 3.013151 3.356875 0.000000 21 C 3.012954 2.889465 3.507188 3.816083 1.436071 22 H 3.895553 3.987532 4.554082 4.907405 2.184271 23 H 4.553744 3.482178 3.895738 4.288884 1.099849 21 22 23 21 C 0.000000 22 H 1.099849 0.000000 23 H 2.184266 2.479934 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): 1.2001238 0.8622703 0.6667302 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 468.5266558469 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= -0.000102 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) = -0.639872876768E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-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=4.82D-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 8 0.000368465 -0.000000177 0.003338832 2 6 0.003751685 0.000238810 -0.002323855 3 6 0.003752235 -0.000237503 -0.002327352 4 8 -0.000562718 -0.000523338 0.000802274 5 8 -0.000560826 0.000520368 0.000799739 6 6 -0.012480998 0.003385183 0.007953415 7 1 -0.001333066 0.000361883 0.000925967 8 6 0.010597161 -0.000883591 -0.010711333 9 1 -0.000140142 0.000076467 0.000304573 10 6 0.010596364 0.000887471 -0.010709558 11 1 -0.000140000 -0.000076289 0.000304756 12 6 -0.012474309 -0.003384901 0.007948867 13 1 -0.001332273 -0.000361803 0.000925663 14 6 -0.001559936 0.000072279 0.001480025 15 1 0.000062902 -0.000047310 -0.000666160 16 1 0.000617462 -0.000085124 0.000728931 17 6 -0.001563610 -0.000072014 0.001478204 18 1 0.000616189 0.000085295 0.000727926 19 1 0.000062057 0.000046952 -0.000665463 20 6 0.000357198 -0.001050296 0.000267339 21 6 0.000357726 0.001047956 0.000267672 22 1 0.000504433 -0.000135464 -0.000425361 23 1 0.000504002 0.000135145 -0.000425101 ------------------------------------------------------------------- Cartesian Forces: Max 0.012480998 RMS 0.003788654 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 = 0.000001819 at pt 34 Maximum DWI gradient std dev = 0.006452664 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26523 NET REACTION COORDINATE UP TO THIS POINT = 1.59137 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.016108 0.000294 0.298130 2 6 0 1.380809 -1.138512 -0.238765 3 6 0 1.380314 1.138791 -0.238815 4 8 0 1.818671 -2.221201 0.108439 5 8 0 1.817590 2.221701 0.108443 6 6 0 -1.548048 1.385894 0.206570 7 1 0 -1.355757 2.465126 0.098372 8 6 0 0.319431 0.680619 -1.182685 9 1 0 -0.196165 1.375697 -1.846442 10 6 0 0.319663 -0.680864 -1.182585 11 1 0 -0.195755 -1.376223 -1.846183 12 6 0 -1.548127 -1.386196 0.206453 13 1 0 -1.355968 -2.465442 0.098173 14 6 0 -1.037059 0.760874 1.452170 15 1 0 -0.011362 1.146020 1.701913 16 1 0 -1.713343 1.120266 2.280403 17 6 0 -1.036948 -0.761321 1.452047 18 1 0 -1.712978 -1.120942 2.280388 19 1 0 -0.011144 -1.146369 1.701498 20 6 0 -2.361666 -0.719392 -0.647160 21 6 0 -2.361611 0.719213 -0.647120 22 1 0 -2.920326 1.238302 -1.439692 23 1 0 -2.920459 -1.238388 -1.439736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410227 0.000000 3 C 1.410220 2.277302 0.000000 4 O 2.238304 1.218396 3.406213 0.000000 5 O 2.238312 3.406224 1.218398 4.442902 0.000000 6 C 3.825112 3.892191 2.972328 4.935136 3.469253 7 H 4.181480 4.537473 3.059239 5.660279 3.182685 8 C 2.352524 2.307974 1.492073 3.512162 2.507274 9 H 3.374178 3.375310 2.264040 4.562762 2.931298 10 C 2.352534 1.492068 2.307991 2.507270 3.512181 11 H 3.374199 2.264035 3.375340 2.931287 4.562803 12 C 3.825511 2.972917 3.892247 3.470183 4.935036 13 H 4.182193 3.060101 4.537763 3.184037 5.660467 14 C 3.351436 3.508990 2.974213 4.342071 3.476872 15 H 2.719179 3.305066 2.388146 4.150465 2.653545 16 H 4.369503 4.584983 3.989676 5.325219 4.289296 17 C 3.351528 2.974335 3.508931 3.477225 4.341898 18 H 4.369508 3.989732 4.584891 4.289578 5.324990 19 H 2.719196 2.387931 3.304985 2.653549 4.150420 20 C 4.536125 3.787951 4.197857 4.505727 5.165960 21 C 4.535942 4.198048 3.787448 5.166397 4.504893 22 H 5.377831 5.058777 4.466263 6.068192 5.080515 23 H 5.378124 4.466902 5.058640 5.081547 6.067799 6 7 8 9 10 6 C 0.000000 7 H 1.101555 0.000000 8 C 2.432061 2.762576 0.000000 9 H 2.458160 2.512730 1.090663 0.000000 10 C 3.112810 3.787497 1.361483 2.221762 0.000000 11 H 3.697538 4.459020 2.221767 2.751920 1.090662 12 C 2.772090 3.857638 3.112749 3.697328 2.432192 13 H 3.857647 4.930568 3.787514 4.458814 2.762752 14 C 1.484344 2.199730 2.964619 3.459184 3.295638 15 H 2.157543 2.473617 2.940566 3.560580 3.430366 16 H 2.097299 2.588006 4.039609 4.404308 4.401076 17 C 2.534358 3.513408 3.295568 4.019179 2.964482 18 H 3.257630 4.212919 4.401044 5.056150 4.039490 19 H 3.318018 4.173834 3.430113 4.356941 2.940079 20 C 2.413101 3.421816 3.071661 3.243003 2.734537 21 C 1.354672 2.148421 2.734284 2.560957 3.071835 22 H 2.148280 2.513685 3.297437 2.757784 3.774497 23 H 3.388318 4.304659 3.774329 3.797450 3.297780 11 12 13 14 15 11 H 0.000000 12 C 2.458114 0.000000 13 H 2.512571 1.101555 0.000000 14 C 4.019217 2.534346 3.513421 0.000000 15 H 4.357144 3.318157 4.174040 1.123727 0.000000 16 H 5.056110 3.257441 4.212737 1.128049 1.797791 17 C 3.458906 1.484344 2.199722 1.522195 2.179957 18 H 4.404058 2.097318 2.587895 2.164265 2.892965 19 H 3.559909 2.157544 2.473694 2.179964 2.292389 20 C 2.561300 1.354669 2.148405 2.890148 3.810752 21 C 3.243384 2.413108 3.421814 2.482578 3.350193 22 H 3.797929 3.388320 4.304645 3.483891 4.282554 23 H 2.758299 2.148274 2.513654 3.988404 4.900838 16 17 18 19 20 16 H 0.000000 17 C 2.164268 0.000000 18 H 2.241208 1.128048 0.000000 19 H 2.893138 1.123727 1.797776 0.000000 20 C 3.517853 2.482600 3.025322 3.350143 0.000000 21 C 3.025143 2.890194 3.518125 3.810657 1.438605 22 H 3.912780 3.988453 4.567572 4.900722 2.184668 23 H 4.567255 3.483908 3.912944 4.282515 1.099902 21 22 23 21 C 0.000000 22 H 1.099902 0.000000 23 H 2.184664 2.476690 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): 1.1961167 0.8582795 0.6649326 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 468.0688061435 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.664116399495E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-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=2.44D-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=2.91D-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 8 0.000235869 -0.000000141 0.003113919 2 6 0.003863644 0.000206516 -0.002590452 3 6 0.003863969 -0.000205194 -0.002593123 4 8 -0.000457764 -0.000455770 0.000819709 5 8 -0.000455864 0.000453167 0.000816844 6 6 -0.011284489 0.002768207 0.007249307 7 1 -0.001381981 0.000331438 0.000941797 8 6 0.009640941 -0.000601376 -0.009607201 9 1 0.000008257 0.000050711 0.000138947 10 6 0.009640984 0.000605025 -0.009606514 11 1 0.000008429 -0.000050506 0.000139001 12 6 -0.011279416 -0.002768398 0.007245762 13 1 -0.001381277 -0.000331381 0.000941523 14 6 -0.001761720 0.000063695 0.001667410 15 1 0.000032531 -0.000060894 -0.000634329 16 1 0.000585813 -0.000053385 0.000689345 17 6 -0.001765023 -0.000063590 0.001665967 18 1 0.000584732 0.000053540 0.000688536 19 1 0.000031809 0.000060591 -0.000633753 20 6 0.000230378 -0.000731248 0.000111667 21 6 0.000230583 0.000729226 0.000112318 22 1 0.000404935 -0.000100728 -0.000338399 23 1 0.000404657 0.000100495 -0.000338281 ------------------------------------------------------------------- Cartesian Forces: Max 0.011284489 RMS 0.003454294 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 = 0.005244536 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 1.85662 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.016329 0.000294 0.301234 2 6 0 1.386195 -1.138247 -0.242474 3 6 0 1.385700 1.138528 -0.242527 4 8 0 1.818276 -2.221657 0.109293 5 8 0 1.817197 2.222154 0.109294 6 6 0 -1.563105 1.389342 0.216189 7 1 0 -1.378637 2.470531 0.113852 8 6 0 0.332344 0.679662 -1.195338 9 1 0 -0.195992 1.377390 -1.845930 10 6 0 0.332577 -0.679901 -1.195238 11 1 0 -0.195578 -1.377913 -1.845671 12 6 0 -1.563178 -1.389644 0.216067 13 1 0 -1.378837 -2.470847 0.113648 14 6 0 -1.039622 0.760908 1.454552 15 1 0 -0.010448 1.145106 1.691932 16 1 0 -1.704555 1.119860 2.292056 17 6 0 -1.039516 -0.761355 1.454428 18 1 0 -1.704205 -1.120533 2.292028 19 1 0 -0.010242 -1.145459 1.691525 20 6 0 -2.361368 -0.720361 -0.647040 21 6 0 -2.361312 0.720180 -0.647000 22 1 0 -2.914490 1.237010 -1.444981 23 1 0 -2.914627 -1.237099 -1.445025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410306 0.000000 3 C 1.410300 2.276775 0.000000 4 O 2.239002 1.218282 3.406133 0.000000 5 O 2.239008 3.406141 1.218283 4.443811 0.000000 6 C 3.840447 3.911195 2.994792 4.948179 3.483022 7 H 4.202735 4.560104 3.089142 5.677755 3.205475 8 C 2.353099 2.307237 1.492637 3.511083 2.507217 9 H 3.376548 3.376806 2.264886 4.564352 2.930778 10 C 2.353108 1.492633 2.307252 2.507213 3.511100 11 H 3.376565 2.264881 3.376830 2.930767 4.564387 12 C 3.840840 2.995373 3.911246 3.483946 4.948073 13 H 4.203437 3.089991 4.560385 3.206813 5.677932 14 C 3.353731 3.517282 2.984101 4.344306 3.479422 15 H 2.711543 3.302460 2.385667 4.145368 2.646708 16 H 4.365980 4.590820 3.996766 5.323583 4.287452 17 C 3.353827 2.984224 3.517226 3.479776 4.344136 18 H 4.365992 3.996822 4.590734 4.287736 5.323360 19 H 2.711577 2.385465 3.302394 2.646722 4.145336 20 C 4.536827 3.792431 4.202335 4.505036 5.166318 21 C 4.536643 4.202524 3.791928 5.166754 4.504204 22 H 5.375102 5.058039 4.466232 6.064423 5.076923 23 H 5.375397 4.466875 5.057906 5.077955 6.064033 6 7 8 9 10 6 C 0.000000 7 H 1.101576 0.000000 8 C 2.467546 2.801544 0.000000 9 H 2.474162 2.536603 1.090520 0.000000 10 C 3.141258 3.816699 1.359563 2.221538 0.000000 11 H 3.712020 4.477709 2.221542 2.755302 1.090519 12 C 2.778987 3.865935 3.141194 3.711807 2.467671 13 H 3.865945 4.941378 3.816712 4.477499 2.801715 14 C 1.484084 2.198913 2.985098 3.461928 3.313645 15 H 2.155971 2.473667 2.944567 3.550331 3.432793 16 H 2.098059 2.583623 4.062592 4.411918 4.421568 17 C 2.536312 3.515286 3.313577 4.022204 2.984962 18 H 3.260136 4.212622 4.421533 5.063302 4.062469 19 H 3.318617 4.175756 3.432552 4.348892 2.944091 20 C 2.415210 3.424399 3.084928 3.244495 2.749453 21 C 1.352778 2.146689 2.749201 2.560854 3.085098 22 H 2.146843 2.512047 3.303769 2.751490 3.778936 23 H 3.388870 4.305332 3.778775 3.793053 3.304118 11 12 13 14 15 11 H 0.000000 12 C 2.474112 0.000000 13 H 2.536442 1.101576 0.000000 14 C 4.022242 2.536302 3.515299 0.000000 15 H 4.349084 3.318750 4.175953 1.123902 0.000000 16 H 5.063266 3.259958 4.212449 1.128006 1.797438 17 C 3.461650 1.484084 2.198906 1.522263 2.179446 18 H 4.411661 2.098076 2.583515 2.163991 2.891720 19 H 3.549668 2.155971 2.473742 2.179453 2.290565 20 C 2.561198 1.352776 2.146675 2.890996 3.804942 21 C 3.244875 2.415215 3.424397 2.482951 3.343311 22 H 3.793528 3.388870 4.305317 3.485556 4.275761 23 H 2.752012 2.146838 2.512020 3.989388 4.893838 16 17 18 19 20 16 H 0.000000 17 C 2.163994 0.000000 18 H 2.240393 1.128005 0.000000 19 H 2.891886 1.123902 1.797424 0.000000 20 C 3.529321 2.482970 3.038111 3.343260 0.000000 21 C 3.037948 2.891037 3.529575 3.804845 1.440541 22 H 3.929773 3.989432 4.581270 4.893719 2.184938 23 H 4.580972 3.485570 3.929920 4.275722 1.099951 21 22 23 21 C 0.000000 22 H 1.099951 0.000000 23 H 2.184935 2.474109 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): 1.1921180 0.8541073 0.6630771 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 467.5948757698 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.686258408812E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-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=2.99D-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 8 0.000166339 -0.000000134 0.002753759 2 6 0.003818542 0.000164272 -0.002673102 3 6 0.003818723 -0.000163002 -0.002675025 4 8 -0.000312820 -0.000374249 0.000782305 5 8 -0.000310865 0.000372077 0.000779208 6 6 -0.010143387 0.002207750 0.006546993 7 1 -0.001367577 0.000283129 0.000920985 8 6 0.008720671 -0.000420084 -0.008534696 9 1 0.000113076 0.000030228 0.000015611 10 6 0.008721264 0.000423517 -0.008534812 11 1 0.000113273 -0.000030005 0.000015552 12 6 -0.010139588 -0.002208263 0.006544253 13 1 -0.001366952 -0.000283100 0.000920739 14 6 -0.001904203 0.000051073 0.001771147 15 1 -0.000001535 -0.000066962 -0.000582283 16 1 0.000531329 -0.000028809 0.000630414 17 6 -0.001907164 -0.000051143 0.001770070 18 1 0.000530418 0.000028946 0.000629778 19 1 -0.000002145 0.000066701 -0.000581811 20 6 0.000143118 -0.000512292 0.000013797 21 6 0.000143076 0.000510519 0.000014656 22 1 0.000318279 -0.000071429 -0.000263774 23 1 0.000318129 0.000071261 -0.000263763 ------------------------------------------------------------------- Cartesian Forces: Max 0.010143387 RMS 0.003125947 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 = 0.004509450 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 2.12190 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.016536 0.000294 0.304193 2 6 0 1.391963 -1.138013 -0.246577 3 6 0 1.391468 1.138296 -0.246632 4 8 0 1.818028 -2.222069 0.110169 5 8 0 1.816951 2.222564 0.110167 6 6 0 -1.577989 1.392343 0.225757 7 1 0 -1.403124 2.475790 0.130276 8 6 0 0.345193 0.678902 -1.207719 9 1 0 -0.193986 1.378623 -1.847009 10 6 0 0.345426 -0.679136 -1.207620 11 1 0 -0.193568 -1.379143 -1.846752 12 6 0 -1.578057 -1.392646 0.225631 13 1 0 -1.403313 -2.476105 0.130068 14 6 0 -1.042638 0.760924 1.457284 15 1 0 -0.010023 1.144068 1.681988 16 1 0 -1.696003 1.119783 2.303770 17 6 0 -1.042536 -0.761372 1.457158 18 1 0 -1.695666 -1.120453 2.303730 19 1 0 -0.009828 -1.144426 1.681588 20 6 0 -2.361181 -0.721112 -0.647046 21 6 0 -2.361126 0.720928 -0.647004 22 1 0 -2.909445 1.236018 -1.449510 23 1 0 -2.909583 -1.236110 -1.449554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410383 0.000000 3 C 1.410378 2.276309 0.000000 4 O 2.239631 1.218185 3.406069 0.000000 5 O 2.239635 3.406076 1.218187 4.444633 0.000000 6 C 3.855458 3.930193 3.017510 4.960873 3.496891 7 H 4.225210 4.584114 3.121008 5.696148 3.230079 8 C 2.353673 2.306665 1.493125 3.510229 2.507147 9 H 3.378442 3.377881 2.265531 4.565494 2.930297 10 C 2.353680 1.493121 2.306677 2.507143 3.510243 11 H 3.378456 2.265527 3.377901 2.930287 4.565523 12 C 3.855846 3.018085 3.930239 3.497808 4.960761 13 H 4.225900 3.121845 4.584386 3.231403 5.696313 14 C 3.356593 3.526526 2.995098 4.346995 3.482580 15 H 2.704344 3.300427 2.384069 4.140442 2.640380 16 H 4.362855 4.597547 4.004668 5.322430 4.285891 17 C 3.356692 2.995222 3.526473 3.482936 4.346829 18 H 4.362873 4.004725 4.597466 4.286177 5.322214 19 H 2.704394 2.383879 3.300376 2.640403 4.140423 20 C 4.537586 3.797403 4.207149 4.504668 5.166758 21 C 4.537401 4.207336 3.796901 5.167192 4.503836 22 H 5.372874 5.058179 4.467025 6.061350 5.073921 23 H 5.373171 4.467670 5.058049 5.074954 6.060963 6 7 8 9 10 6 C 0.000000 7 H 1.101613 0.000000 8 C 2.502495 2.841768 0.000000 9 H 2.492391 2.564263 1.090420 0.000000 10 C 3.169404 3.847200 1.358039 2.221297 0.000000 11 H 3.727337 4.498018 2.221300 2.757766 1.090419 12 C 2.784989 3.873563 3.169337 3.727120 2.502617 13 H 3.873572 4.951895 3.847209 4.497804 2.841934 14 C 1.483897 2.198105 3.005835 3.467004 3.331997 15 H 2.154244 2.474272 2.948384 3.541565 3.435149 16 H 2.099132 2.578490 4.085512 4.421767 4.442229 17 C 2.538020 3.517081 3.331929 4.027051 3.005702 18 H 3.262816 4.212179 4.442191 5.072383 4.085388 19 H 3.318700 4.177775 3.434918 4.341739 2.947918 20 C 2.416995 3.426702 3.098202 3.247389 2.764367 21 C 1.351226 2.145104 2.764114 2.563020 3.098370 22 H 2.145631 2.510331 3.310816 2.748101 3.784245 23 H 3.389480 4.306215 3.784088 3.790682 3.311168 11 12 13 14 15 11 H 0.000000 12 C 2.492340 0.000000 13 H 2.564103 1.101613 0.000000 14 C 4.027090 2.538012 3.517093 0.000000 15 H 4.341922 3.318829 4.177962 1.124093 0.000000 16 H 5.072353 3.262648 4.212014 1.127920 1.797145 17 C 3.466729 1.483897 2.198099 1.522295 2.178838 18 H 4.421506 2.099146 2.578385 2.163908 2.890677 19 H 3.540909 2.154244 2.474346 2.178845 2.288494 20 C 2.563366 1.351224 2.145091 2.891918 3.798847 21 C 3.247768 2.417000 3.426700 2.483553 3.336306 22 H 3.791154 3.389479 4.306200 3.487138 4.268651 23 H 2.748629 2.145626 2.510307 3.990405 4.886640 16 17 18 19 20 16 H 0.000000 17 C 2.163911 0.000000 18 H 2.240236 1.127919 0.000000 19 H 2.890836 1.124093 1.797132 0.000000 20 C 3.540998 2.483570 3.051141 3.336254 0.000000 21 C 3.050990 2.891953 3.541236 3.798748 1.442040 22 H 3.946272 3.990443 4.594891 4.886519 2.185155 23 H 4.594611 3.487150 3.946404 4.268611 1.099994 21 22 23 21 C 0.000000 22 H 1.099994 0.000000 23 H 2.185152 2.472128 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): 1.1881668 0.8497696 0.6611648 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 467.1087047724 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.706361244645E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-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=5.77D-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=4.56D-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=2.95D-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 8 0.000164030 -0.000000150 0.002323201 2 6 0.003661038 0.000121611 -0.002614492 3 6 0.003661107 -0.000120416 -0.002615796 4 8 -0.000143565 -0.000291420 0.000705864 5 8 -0.000141523 0.000289692 0.000702631 6 6 -0.009110459 0.001739340 0.005893336 7 1 -0.001309473 0.000228678 0.000875072 8 6 0.007884856 -0.000301522 -0.007563666 9 1 0.000183893 0.000014934 -0.000072253 10 6 0.007885767 0.000304735 -0.007564332 11 1 0.000184113 -0.000014703 -0.000072412 12 6 -0.009107614 -0.001740051 0.005891217 13 1 -0.001308930 -0.000228681 0.000874858 14 6 -0.002005426 0.000039102 0.001811535 15 1 -0.000035452 -0.000066956 -0.000520036 16 1 0.000464749 -0.000012723 0.000565092 17 6 -0.002008052 -0.000039349 0.001810777 18 1 0.000463986 0.000012837 0.000564600 19 1 -0.000035962 0.000066729 -0.000519649 20 6 0.000077315 -0.000365481 -0.000033588 21 6 0.000077089 0.000363916 -0.000032621 22 1 0.000249280 -0.000049080 -0.000204638 23 1 0.000249232 0.000048958 -0.000204701 ------------------------------------------------------------------- Cartesian Forces: Max 0.009110459 RMS 0.002821816 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 = 0.004195579 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 2.38719 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.016800 0.000293 0.306897 2 6 0 1.397997 -1.137816 -0.250927 3 6 0 1.397502 1.138101 -0.250984 4 8 0 1.817978 -2.222426 0.111024 5 8 0 1.816904 2.222919 0.111017 6 6 0 -1.592748 1.394938 0.235278 7 1 0 -1.428676 2.480752 0.147316 8 6 0 0.358022 0.678283 -1.219857 9 1 0 -0.190404 1.379475 -1.849486 10 6 0 0.358257 -0.678512 -1.219759 11 1 0 -0.189981 -1.379990 -1.849231 12 6 0 -1.592812 -1.395242 0.235149 13 1 0 -1.428855 -2.481067 0.147104 14 6 0 -1.046123 0.760922 1.460331 15 1 0 -0.010197 1.142977 1.672290 16 1 0 -1.687940 1.119940 2.315390 17 6 0 -1.046025 -0.761371 1.460205 18 1 0 -1.687616 -1.120608 2.315340 19 1 0 -0.010013 -1.143338 1.671897 20 6 0 -2.361098 -0.721703 -0.647119 21 6 0 -2.361043 0.721517 -0.647076 22 1 0 -2.905057 1.235275 -1.453406 23 1 0 -2.905195 -1.235369 -1.453451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410453 0.000000 3 C 1.410449 2.275917 0.000000 4 O 2.240174 1.218101 3.406022 0.000000 5 O 2.240177 3.406028 1.218102 4.445345 0.000000 6 C 3.870271 3.949150 3.040396 4.973310 3.510943 7 H 4.248464 4.608982 3.154146 5.715065 3.256007 8 C 2.354187 2.306207 1.493542 3.509534 2.507083 9 H 3.379923 3.378634 2.266035 4.566278 2.929890 10 C 2.354192 1.493538 2.306217 2.507078 3.509546 11 H 3.379934 2.266032 3.378650 2.929880 4.566302 12 C 3.870654 3.040966 3.949193 3.511855 4.973194 13 H 4.249144 3.154971 4.609245 3.257318 5.715220 14 C 3.360129 3.536571 3.007019 4.350180 3.486403 15 H 2.697915 3.299059 2.383406 4.135905 2.634796 16 H 4.360361 4.605046 4.013297 5.321851 4.284828 17 C 3.360231 3.007146 3.536521 3.486758 4.350018 18 H 4.360386 4.013356 4.604969 4.285114 5.321642 19 H 2.697979 2.383228 3.299020 2.634826 4.135899 20 C 4.538438 3.802750 4.212228 4.504623 5.167327 21 C 4.538253 4.212414 3.802248 5.167759 4.503793 22 H 5.371082 5.059030 4.468475 6.058893 5.071466 23 H 5.371380 4.469121 5.058902 5.072497 6.058509 6 7 8 9 10 6 C 0.000000 7 H 1.101658 0.000000 8 C 2.537029 2.882767 0.000000 9 H 2.512577 2.594869 1.090355 0.000000 10 C 3.197302 3.878527 1.356795 2.221013 0.000000 11 H 3.743415 4.519502 2.221015 2.759466 1.090354 12 C 2.790180 3.880462 3.197233 3.743194 2.537149 13 H 3.880470 4.961819 3.878531 4.519283 2.882930 14 C 1.483756 2.197310 3.026857 3.474155 3.350692 15 H 2.152430 2.475333 2.952295 3.534305 3.437663 16 H 2.100370 2.572853 4.108405 4.433527 4.463029 17 C 2.539492 3.518730 3.350624 4.033529 3.026727 18 H 3.265521 4.211552 4.462988 5.083093 4.108280 19 H 3.318398 4.179830 3.437440 4.335581 2.951840 20 C 2.418502 3.428740 3.111527 3.251546 2.779329 21 C 1.349933 2.143659 2.779076 2.567172 3.111694 22 H 2.144597 2.508630 3.318504 2.747182 3.790301 23 H 3.390108 4.307217 3.790147 3.790032 3.318858 11 12 13 14 15 11 H 0.000000 12 C 2.512530 0.000000 13 H 2.594713 1.101658 0.000000 14 C 4.033570 2.539485 3.518742 0.000000 15 H 4.335758 3.318523 4.180009 1.124293 0.000000 16 H 5.083070 3.265363 4.211394 1.127807 1.796922 17 C 3.473884 1.483755 2.197305 1.522293 2.178178 18 H 4.433265 2.100382 2.572752 2.163957 2.889821 19 H 3.533658 2.152429 2.475405 2.178185 2.286315 20 C 2.567521 1.349932 2.143648 2.892868 3.792549 21 C 3.251926 2.418506 3.428738 2.484297 3.329199 22 H 3.790504 3.390107 4.307203 3.488626 4.261303 23 H 2.747716 2.144593 2.508609 3.991423 4.879324 16 17 18 19 20 16 H 0.000000 17 C 2.163961 0.000000 18 H 2.240548 1.127806 0.000000 19 H 2.889973 1.124292 1.796910 0.000000 20 C 3.552640 2.484311 3.064126 3.329146 0.000000 21 C 3.063986 2.892898 3.552863 3.792448 1.443220 22 H 3.962133 3.991456 4.608231 4.879200 2.185349 23 H 4.607966 3.488636 3.962254 4.261262 1.100030 21 22 23 21 C 0.000000 22 H 1.100030 0.000000 23 H 2.185348 2.470643 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): 1.1842845 0.8452742 0.6591912 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 466.6122380164 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.724568797021E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-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=2.84D-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 8 0.000217470 -0.000000144 0.001876492 2 6 0.003435728 0.000084324 -0.002465526 3 6 0.003435737 -0.000083232 -0.002466344 4 8 0.000033680 -0.000214586 0.000606455 5 8 0.000035818 0.000213272 0.000603179 6 6 -0.008196218 0.001365702 0.005302233 7 1 -0.001225658 0.000176219 0.000814274 8 6 0.007144636 -0.000221256 -0.006713255 9 1 0.000231410 0.000004235 -0.000134484 10 6 0.007145716 0.000224249 -0.006714277 11 1 0.000231647 -0.000004008 -0.000134716 12 6 -0.008194082 -0.001366529 0.005300590 13 1 -0.001225187 -0.000176247 0.000814087 14 6 -0.002080512 0.000030155 0.001809300 15 1 -0.000066658 -0.000063165 -0.000455183 16 1 0.000394442 -0.000003534 0.000501309 17 6 -0.002082811 -0.000030565 0.001808793 18 1 0.000393809 0.000003623 0.000500933 19 1 -0.000067083 0.000062964 -0.000454867 20 6 0.000021744 -0.000267501 -0.000040119 21 6 0.000021374 0.000266115 -0.000039119 22 1 0.000197485 -0.000033368 -0.000159823 23 1 0.000197513 0.000033278 -0.000159933 ------------------------------------------------------------------- Cartesian Forces: Max 0.008196218 RMS 0.002548280 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 = 0.004183371 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 2.65249 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.017198 0.000293 0.309266 2 6 0 1.404200 -1.137657 -0.255403 3 6 0 1.403705 1.137944 -0.255461 4 8 0 1.818171 -2.222721 0.111820 5 8 0 1.817100 2.223212 0.111809 6 6 0 -1.607416 1.397178 0.244755 7 1 0 -1.454849 2.485326 0.164690 8 6 0 0.370870 0.677768 -1.231786 9 1 0 -0.185412 1.380015 -1.853229 10 6 0 0.371107 -0.677991 -1.231690 11 1 0 -0.184983 -1.380524 -1.852980 12 6 0 -1.607476 -1.397484 0.244623 13 1 0 -1.455019 -2.485641 0.164474 14 6 0 -1.050100 0.760908 1.463668 15 1 0 -0.011053 1.141880 1.662995 16 1 0 -1.680561 1.120247 2.326829 17 6 0 -1.050006 -0.761358 1.463541 18 1 0 -1.680249 -1.120913 2.326770 19 1 0 -0.010879 -1.142245 1.662608 20 6 0 -2.361123 -0.722176 -0.647202 21 6 0 -2.361069 0.721988 -0.647156 22 1 0 -2.901181 1.234719 -1.456796 23 1 0 -2.901319 -1.234815 -1.456844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410513 0.000000 3 C 1.410510 2.275601 0.000000 4 O 2.240623 1.218027 3.405987 0.000000 5 O 2.240625 3.405991 1.218027 4.445934 0.000000 6 C 3.885006 3.968045 3.063376 4.985578 3.525240 7 H 4.272166 4.634291 3.187993 5.734210 3.282857 8 C 2.354614 2.305832 1.493895 3.508959 2.507036 9 H 3.381051 3.379140 2.266441 4.566779 2.929575 10 C 2.354619 1.493891 2.305841 2.507031 3.508970 11 H 3.381060 2.266438 3.379153 2.929567 4.566799 12 C 3.885386 3.063940 3.968084 3.526147 4.985459 13 H 4.272835 3.188807 4.634546 3.284155 5.734356 14 C 3.364446 3.547301 3.019723 4.353908 3.490945 15 H 2.692509 3.298406 2.383701 4.131918 2.630133 16 H 4.358701 4.613220 4.022590 5.321919 4.284446 17 C 3.364551 3.019851 3.547255 3.491300 4.353750 18 H 4.358731 4.022651 4.613147 4.284731 5.321718 19 H 2.692587 2.383534 3.298378 2.630170 4.131923 20 C 4.539437 3.808384 4.217516 4.504914 5.168071 21 C 4.539252 4.217701 3.807883 5.168501 4.504087 22 H 5.369658 5.060417 4.470416 6.056957 5.069499 23 H 5.369957 4.471062 5.060290 5.070527 6.056575 6 7 8 9 10 6 C 0.000000 7 H 1.101705 0.000000 8 C 2.571252 2.924152 0.000000 9 H 2.534547 2.627771 1.090317 0.000000 10 C 3.225022 3.910316 1.355759 2.220678 0.000000 11 H 3.760244 4.541845 2.220680 2.760539 1.090317 12 C 2.794662 3.886631 3.224951 3.760020 2.571374 13 H 3.886638 4.970967 3.910316 4.541621 2.924313 14 C 1.483641 2.196539 3.048203 3.483215 3.369750 15 H 2.150572 2.476755 2.956523 3.528590 3.440520 16 H 2.101684 2.566950 4.131331 4.447003 4.483978 17 C 2.540752 3.520208 3.369682 4.041530 3.048078 18 H 3.268161 4.210743 4.483934 5.095250 4.131208 19 H 3.317817 4.181876 3.440305 4.330516 2.956080 20 C 2.419777 3.430535 3.124959 3.256905 2.794398 21 C 1.348844 2.142357 2.794144 2.573149 3.125125 22 H 2.143710 2.507012 3.326731 2.748395 3.796973 23 H 3.390724 4.308259 3.796820 3.790858 3.327088 11 12 13 14 15 11 H 0.000000 12 C 2.534505 0.000000 13 H 2.627622 1.101704 0.000000 14 C 4.041573 2.540747 3.520220 0.000000 15 H 4.330688 3.317939 4.182047 1.124496 0.000000 16 H 5.095234 3.268011 4.210591 1.127675 1.796775 17 C 3.482951 1.483641 2.196534 1.522266 2.177503 18 H 4.446744 2.101695 2.566853 2.164089 2.889126 19 H 3.527953 2.150570 2.476825 2.177510 2.284125 20 C 2.573501 1.348842 2.142347 2.893802 3.786099 21 C 3.257287 2.419780 3.430533 2.485103 3.322001 22 H 3.791331 3.390721 4.308246 3.490001 4.253770 23 H 2.748933 2.143707 2.506994 3.992406 4.871931 16 17 18 19 20 16 H 0.000000 17 C 2.164094 0.000000 18 H 2.241160 1.127675 0.000000 19 H 2.889273 1.124495 1.796764 0.000000 20 C 3.564063 2.485115 3.076863 3.321947 0.000000 21 C 3.076734 2.893828 3.564273 3.785997 1.444164 22 H 3.977290 3.992435 4.621152 4.871806 2.185531 23 H 4.620903 3.490009 3.977401 4.253727 1.100059 21 22 23 21 C 0.000000 22 H 1.100059 0.000000 23 H 2.185530 2.469534 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): 1.1804813 0.8406243 0.6571495 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 466.1062300656 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.741058591684E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=2.09D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.71D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000307614 -0.000000138 0.001452796 2 6 0.003180180 0.000054904 -0.002271095 3 6 0.003180152 -0.000053911 -0.002271561 4 8 0.000204797 -0.000147417 0.000497520 5 8 0.000207027 0.000146471 0.000494276 6 6 -0.007392716 0.001074305 0.004773290 7 1 -0.001129893 0.000130079 0.000746568 8 6 0.006495280 -0.000164974 -0.005978802 9 1 0.000263805 -0.000002621 -0.000179306 10 6 0.006496452 0.000167750 -0.005980042 11 1 0.000264056 0.000002841 -0.000179592 12 6 -0.007391097 -0.001075190 0.004772004 13 1 -0.001129488 -0.000130131 0.000746404 14 6 -0.002138647 0.000024520 0.001781186 15 1 -0.000093778 -0.000057692 -0.000392574 16 1 0.000325955 0.000001188 0.000443000 17 6 -0.002140624 -0.000025070 0.001780865 18 1 0.000325431 -0.000001126 0.000442713 19 1 -0.000094129 0.000057512 -0.000392316 20 6 -0.000029712 -0.000201628 -0.000016723 21 6 -0.000030180 0.000200397 -0.000015743 22 1 0.000159718 -0.000023007 -0.000126366 23 1 0.000159797 0.000022938 -0.000126500 ------------------------------------------------------------------- Cartesian Forces: Max 0.007392716 RMS 0.002306222 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 = 0.000000332 at pt 68 Maximum DWI gradient std dev = 0.004332688 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 2.91779 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.017792 0.000293 0.311253 2 6 0 1.410502 -1.137533 -0.259916 3 6 0 1.410007 1.137821 -0.259976 4 8 0 1.818638 -2.222952 0.112528 5 8 0 1.817570 2.223442 0.112511 6 6 0 -1.622009 1.399116 0.254180 7 1 0 -1.481291 2.489466 0.182163 8 6 0 0.383763 0.677333 -1.243536 9 1 0 -0.179106 1.380302 -1.858163 10 6 0 0.384002 -0.677551 -1.243442 11 1 0 -0.178670 -1.380806 -1.857921 12 6 0 -1.622066 -1.399424 0.254047 13 1 0 -1.481452 -2.489782 0.181943 14 6 0 -1.054595 0.760886 1.467276 15 1 0 -0.012642 1.140805 1.654214 16 1 0 -1.674007 1.120645 2.338040 17 6 0 -1.054505 -0.761337 1.467148 18 1 0 -1.673706 -1.121310 2.337973 19 1 0 -0.012477 -1.141174 1.653832 20 6 0 -2.361270 -0.722561 -0.647239 21 6 0 -2.361217 0.722370 -0.647192 22 1 0 -2.897692 1.234296 -1.459785 23 1 0 -2.897828 -1.234393 -1.459837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410561 0.000000 3 C 1.410558 2.275354 0.000000 4 O 2.240975 1.217959 3.405955 0.000000 5 O 2.240977 3.405959 1.217960 4.446393 0.000000 6 C 3.899758 3.986854 3.086382 4.997749 3.539815 7 H 4.296071 4.659724 3.222117 5.753370 3.310304 8 C 2.354952 2.305523 1.494195 3.508479 2.507014 9 H 3.381886 3.379459 2.266778 4.567061 2.929361 10 C 2.354956 1.494192 2.305530 2.507010 3.508487 11 H 3.381892 2.266776 3.379469 2.929355 4.567076 12 C 3.900134 3.086943 3.986891 3.540716 4.997628 13 H 4.296731 3.222921 4.659971 3.311588 5.753507 14 C 3.369636 3.558636 3.033107 4.358221 3.496253 15 H 2.688303 3.298493 2.384966 4.128588 2.626523 16 H 4.358031 4.622006 4.032508 5.322698 4.284886 17 C 3.369745 3.033238 3.558592 3.496607 4.358068 18 H 4.358066 4.032571 4.621937 4.285171 5.322504 19 H 2.688393 2.384810 3.298475 2.626565 4.128605 20 C 4.540639 3.814248 4.222976 4.505557 5.169028 21 C 4.540454 4.223160 3.813747 5.169456 4.504734 22 H 5.368549 5.062193 4.472709 6.055452 5.067961 23 H 5.368847 4.473354 5.062066 5.068987 6.055070 6 7 8 9 10 6 C 0.000000 7 H 1.101750 0.000000 8 C 2.605234 2.965615 0.000000 9 H 2.558187 2.662492 1.090300 0.000000 10 C 3.252614 3.942292 1.354883 2.220300 0.000000 11 H 3.777852 4.564841 2.220301 2.761109 1.090300 12 C 2.798540 3.892101 3.252540 3.777624 2.605357 13 H 3.892107 4.979248 3.942287 4.564613 2.965775 14 C 1.483542 2.195809 3.069911 3.494095 3.389196 15 H 2.148693 2.478458 2.961232 3.524466 3.443858 16 H 2.103026 2.560979 4.154350 4.462092 4.505099 17 C 2.541832 3.521513 3.389128 4.051005 3.069792 18 H 3.270690 4.209780 4.505052 5.108762 4.154229 19 H 3.317031 4.183871 3.443648 4.326629 2.960801 20 C 2.420862 3.432111 3.138546 3.263466 2.809627 21 C 1.347919 2.141198 2.809371 2.580879 3.138713 22 H 2.142944 2.505521 3.335404 2.751497 3.804140 23 H 3.391303 4.309277 3.803987 3.792986 3.335762 11 12 13 14 15 11 H 0.000000 12 C 2.558153 0.000000 13 H 2.662351 1.101749 0.000000 14 C 4.051052 2.541828 3.521524 0.000000 15 H 4.326799 3.317150 4.184035 1.124700 0.000000 16 H 5.108755 3.270546 4.209633 1.127532 1.796708 17 C 3.493840 1.483542 2.195805 1.522223 2.176836 18 H 4.461838 2.103037 2.560887 2.164272 2.888568 19 H 3.523841 2.148691 2.478526 2.176843 2.281979 20 C 2.581236 1.347917 2.141189 2.894682 3.779533 21 C 3.263851 2.420864 3.432108 2.485904 3.314719 22 H 3.793462 3.391301 4.309265 3.491248 4.246086 23 H 2.752040 2.142941 2.505506 3.993324 4.864481 16 17 18 19 20 16 H 0.000000 17 C 2.164276 0.000000 18 H 2.241955 1.127531 0.000000 19 H 2.888711 1.124700 1.796698 0.000000 20 C 3.575140 2.485915 3.089213 3.314664 0.000000 21 C 3.089092 2.894705 3.575337 3.779430 1.444930 22 H 3.991716 3.993348 4.633572 4.864354 2.185696 23 H 4.633337 3.491255 3.991819 4.246042 1.100083 21 22 23 21 C 0.000000 22 H 1.100083 0.000000 23 H 2.185695 2.468689 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): 1.1767622 0.8358230 0.6550331 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 465.5908895860 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= -0.000234 0.000000 0.000229 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) = -0.756016627106E-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=2.02D-08 Max=2.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.56D-09 Max=2.98D-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 8 0.000414505 -0.000000116 0.001076156 2 6 0.002921572 0.000033493 -0.002063907 3 6 0.002921527 -0.000032594 -0.002064135 4 8 0.000359453 -0.000091419 0.000388818 5 8 0.000361761 0.000090776 0.000385669 6 6 -0.006686081 0.000848184 0.004301214 7 1 -0.001031394 0.000091769 0.000677529 8 6 0.005927028 -0.000124371 -0.005347236 9 1 0.000286300 -0.000006452 -0.000212125 10 6 0.005928229 0.000126936 -0.005348584 11 1 0.000286564 0.000006660 -0.000212447 12 6 -0.006684822 -0.000849090 0.004300182 13 1 -0.001031051 -0.000091838 0.000677388 14 6 -0.002183403 0.000021372 0.001738783 15 1 -0.000116282 -0.000051939 -0.000334748 16 1 0.000262414 0.000003481 0.000391548 17 6 -0.002185076 -0.000022033 0.001738589 18 1 0.000261983 -0.000003443 0.000391327 19 1 -0.000116570 0.000051777 -0.000334537 20 6 -0.000080229 -0.000156652 0.000025979 21 6 -0.000080746 0.000155553 0.000026894 22 1 0.000132106 -0.000016467 -0.000101107 23 1 0.000132214 0.000016412 -0.000101249 ------------------------------------------------------------------- Cartesian Forces: Max 0.006686081 RMS 0.002093996 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 = 0.004536296 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 3.18309 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.018628 0.000293 0.312841 2 6 0 1.416855 -1.137437 -0.264410 3 6 0 1.416360 1.137727 -0.264469 4 8 0 1.819396 -2.223118 0.113124 5 8 0 1.818332 2.223607 0.113102 6 6 0 -1.636525 1.400794 0.263539 7 1 0 -1.507727 2.493157 0.199543 8 6 0 0.396714 0.676962 -1.255127 9 1 0 -0.171546 1.380394 -1.864237 10 6 0 0.396956 -0.677174 -1.255037 11 1 0 -0.171103 -1.380892 -1.864003 12 6 0 -1.636580 -1.401105 0.263404 13 1 0 -1.507880 -2.493474 0.199319 14 6 0 -1.059625 0.760860 1.471140 15 1 0 -0.014990 1.139761 1.646026 16 1 0 -1.668378 1.121099 2.348998 17 6 0 -1.059539 -0.761313 1.471012 18 1 0 -1.668086 -1.121763 2.348925 19 1 0 -0.014834 -1.140134 1.645649 20 6 0 -2.361557 -0.722876 -0.647184 21 6 0 -2.361506 0.722683 -0.647134 22 1 0 -2.894500 1.233962 -1.462448 23 1 0 -2.894632 -1.234061 -1.462503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410595 0.000000 3 C 1.410592 2.275164 0.000000 4 O 2.241235 1.217897 3.405921 0.000000 5 O 2.241236 3.405923 1.217898 4.446724 0.000000 6 C 3.914586 4.005556 3.109358 5.009866 3.554672 7 H 4.319999 4.685045 3.256192 5.772388 3.338083 8 C 2.355209 2.305266 1.494452 3.508076 2.507022 9 H 3.382486 3.379636 2.267066 4.567177 2.929248 10 C 2.355212 1.494449 2.305272 2.507018 3.508083 11 H 3.382491 2.267064 3.379644 2.929243 4.567188 12 C 3.914959 3.109915 4.005591 3.555567 5.009745 13 H 4.320650 3.256986 4.685286 3.339354 5.772518 14 C 3.375761 3.570521 3.047109 4.363152 3.502361 15 H 2.685400 3.299330 2.387208 4.125981 2.624052 16 H 4.358458 4.631366 4.043031 5.324235 4.286246 17 C 3.375873 3.047242 3.570480 3.502713 4.363004 18 H 4.358498 4.043096 4.631299 4.286528 5.324050 19 H 2.685501 2.387062 3.299321 2.624097 4.126008 20 C 4.542097 3.820311 4.228591 4.506569 5.170230 21 C 4.541913 4.228775 3.819813 5.170655 4.505750 22 H 5.367720 5.064248 4.475258 6.054308 5.066808 23 H 5.368017 4.475901 5.064121 5.067830 6.053927 6 7 8 9 10 6 C 0.000000 7 H 1.101790 0.000000 8 C 2.639004 3.006913 0.000000 9 H 2.583411 2.698668 1.090299 0.000000 10 C 3.280103 3.974245 1.354136 2.219889 0.000000 11 H 3.796271 4.588359 2.219889 2.761286 1.090298 12 C 2.801899 3.896916 3.280028 3.796039 2.639130 13 H 3.896922 4.986631 3.974236 4.588126 3.007074 14 C 1.483452 2.195133 3.092005 3.506743 3.409049 15 H 2.146807 2.480374 2.966542 3.521981 3.447770 16 H 2.104372 2.555095 4.177509 4.478737 4.526418 17 C 2.542757 3.522653 3.408980 4.061936 3.091893 18 H 3.273091 4.208706 4.526367 5.123587 4.177391 19 H 3.316086 4.185780 3.447565 4.323993 2.966122 20 C 2.421790 3.433489 3.152333 3.271255 2.825061 21 C 1.347130 2.140182 2.824805 2.590337 3.152500 22 H 2.142280 2.504181 3.344446 2.756330 3.811712 23 H 3.391831 4.310227 3.811558 3.796309 3.344805 11 12 13 14 15 11 H 0.000000 12 C 2.583387 0.000000 13 H 2.698539 1.101790 0.000000 14 C 4.061989 2.542754 3.522662 0.000000 15 H 4.324161 3.316202 4.185938 1.124906 0.000000 16 H 5.123589 3.272954 4.208564 1.127380 1.796722 17 C 3.506497 1.483452 2.195129 1.522173 2.176188 18 H 4.478490 2.104382 2.555007 2.164486 2.888128 19 H 3.521369 2.146804 2.480440 2.176194 2.279895 20 C 2.590700 1.347128 2.140175 2.895479 3.772877 21 C 3.271645 2.421791 3.433486 2.486652 3.307366 22 H 3.796788 3.391828 4.310216 3.492353 4.238284 23 H 2.756877 2.142278 2.504168 3.994149 4.856987 16 17 18 19 20 16 H 0.000000 17 C 2.164490 0.000000 18 H 2.242862 1.127379 0.000000 19 H 2.888266 1.124905 1.796713 0.000000 20 C 3.585784 2.486661 3.101077 3.307309 0.000000 21 C 3.100963 2.895498 3.585970 3.772772 1.445559 22 H 4.005400 3.994170 4.645438 4.856858 2.185841 23 H 4.645215 3.492359 4.005498 4.238239 1.100102 21 22 23 21 C 0.000000 22 H 1.100102 0.000000 23 H 2.185840 2.468023 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): 1.1731293 0.8308751 0.6528370 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 465.0663190177 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.769622662383E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=1.95D-08 Max=2.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=2.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000521278 -0.000000087 0.000757995 2 6 0.002676598 0.000018932 -0.001863993 3 6 0.002676543 -0.000018112 -0.001864071 4 8 0.000491416 -0.000046749 0.000286578 5 8 0.000493782 0.000046346 0.000283567 6 6 -0.006062022 0.000671468 0.003879655 7 1 -0.000935630 0.000061150 0.000610622 8 6 0.005429558 -0.000094456 -0.004804164 9 1 0.000301957 -0.000008071 -0.000236050 10 6 0.005430760 0.000096820 -0.004805555 11 1 0.000302233 0.000008265 -0.000236394 12 6 -0.006061022 -0.000672370 0.003878814 13 1 -0.000935340 -0.000061230 0.000610498 14 6 -0.002214719 0.000019636 0.001689044 15 1 -0.000134143 -0.000046586 -0.000282663 16 1 0.000205274 0.000004626 0.000346940 17 6 -0.002216105 -0.000020377 0.001688925 18 1 0.000204923 -0.000004612 0.000346769 19 1 -0.000134378 0.000046442 -0.000282490 20 6 -0.000131512 -0.000125251 0.000079091 21 6 -0.000132045 0.000124263 0.000079923 22 1 0.000111238 -0.000012415 -0.000081452 23 1 0.000111359 0.000012367 -0.000081590 ------------------------------------------------------------------- Cartesian Forces: Max 0.006062022 RMS 0.001908740 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 = 0.004730319 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 3.44839 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.019733 0.000293 0.314041 2 6 0 1.423233 -1.137364 -0.268850 3 6 0 1.422738 1.137656 -0.268910 4 8 0 1.820448 -2.223224 0.113593 5 8 0 1.819389 2.223712 0.113566 6 6 0 -1.650949 1.402247 0.272810 7 1 0 -1.533940 2.496403 0.216678 8 6 0 0.409732 0.676644 -1.266575 9 1 0 -0.162779 1.380338 -1.871402 10 6 0 0.409977 -0.676851 -1.266489 11 1 0 -0.162327 -1.380830 -1.871179 12 6 0 -1.651001 -1.402560 0.272672 13 1 0 -1.534085 -2.496720 0.216451 14 6 0 -1.065198 0.760834 1.475250 15 1 0 -0.018101 1.138748 1.638486 16 1 0 -1.663735 1.121589 2.359692 17 6 0 -1.065114 -0.761289 1.475122 18 1 0 -1.663452 -1.122252 2.359613 19 1 0 -0.017952 -1.139124 1.638114 20 6 0 -2.362010 -0.723138 -0.646996 21 6 0 -2.361960 0.722942 -0.646945 22 1 0 -2.891553 1.233685 -1.464827 23 1 0 -2.891682 -1.233786 -1.464886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410616 0.000000 3 C 1.410614 2.275020 0.000000 4 O 2.241410 1.217840 3.405877 0.000000 5 O 2.241410 3.405879 1.217841 4.446935 0.000000 6 C 3.929514 4.024129 3.132254 5.021950 3.569791 7 H 4.343805 4.710081 3.289974 5.791150 3.365978 8 C 2.355398 2.305052 1.494673 3.507737 2.507058 9 H 3.382905 3.379709 2.267320 4.567172 2.929227 10 C 2.355400 1.494671 2.305056 2.507054 3.507743 11 H 3.382909 2.267318 3.379715 2.929223 4.567180 12 C 3.929885 3.132808 4.024162 3.570680 5.021829 13 H 4.344447 3.290759 4.710315 3.367235 5.791274 14 C 3.382843 3.582921 3.061684 4.368714 3.509278 15 H 2.683841 3.300918 2.390434 4.124126 2.622765 16 H 4.360038 4.641279 4.054149 5.326562 4.288579 17 C 3.382957 3.061820 3.582883 3.509627 4.368572 18 H 4.360083 4.054216 4.641216 4.288858 5.326386 19 H 2.683952 2.390298 3.300917 2.622813 4.124164 20 C 4.543855 3.826570 4.234362 4.507961 5.171700 21 C 4.543671 4.234545 3.826073 5.172122 4.507146 22 H 5.367156 5.066519 4.478007 6.053478 5.066010 23 H 5.367451 4.478648 5.066391 5.067027 6.053098 6 7 8 9 10 6 C 0.000000 7 H 1.101825 0.000000 8 C 2.672567 3.047855 0.000000 9 H 2.610129 2.736012 1.090307 0.000000 10 C 3.307493 4.006013 1.353496 2.219459 0.000000 11 H 3.815521 4.612310 2.219459 2.761169 1.090307 12 C 2.804807 3.901121 3.307415 3.815283 2.672696 13 H 3.901126 4.993123 4.006000 4.612070 3.048018 14 C 1.483367 2.194521 3.114500 3.521111 3.429316 15 H 2.144923 2.482445 2.972535 3.521167 3.452323 16 H 2.105709 2.549406 4.200840 4.496885 4.547951 17 C 2.543550 3.523640 3.429246 4.074310 3.114394 18 H 3.275363 4.207566 4.547897 5.139696 4.200727 19 H 3.315012 4.187572 3.452122 4.322658 2.972126 20 C 2.422584 3.434687 3.166358 3.280305 2.840744 21 C 1.346455 2.139304 2.840486 2.601511 3.166527 22 H 2.141704 2.503003 3.353817 2.762792 3.819633 23 H 3.392297 4.311082 3.819478 3.800765 3.354176 11 12 13 14 15 11 H 0.000000 12 C 2.610119 0.000000 13 H 2.735896 1.101824 0.000000 14 C 4.074369 2.543547 3.523648 0.000000 15 H 4.322826 3.315126 4.187723 1.125112 0.000000 16 H 5.139708 3.275231 4.207428 1.127222 1.796815 17 C 3.520878 1.483366 2.194517 1.522124 2.175562 18 H 4.496648 2.105718 2.549322 2.164722 2.887789 19 H 3.520568 2.144919 2.482509 2.175567 2.277873 20 C 2.601881 1.346454 2.139298 2.896174 3.766160 21 C 3.280700 2.422585 3.434684 2.487316 3.299965 22 H 3.801249 3.392295 4.311072 3.493310 4.230401 23 H 2.763345 2.141701 2.502992 3.994866 4.849465 16 17 18 19 20 16 H 0.000000 17 C 2.164727 0.000000 18 H 2.243841 1.127221 0.000000 19 H 2.887924 1.125111 1.796808 0.000000 20 C 3.595939 2.487324 3.112391 3.299906 0.000000 21 C 3.112283 2.896190 3.596116 3.766054 1.446080 22 H 4.018339 3.994884 4.656717 4.849335 2.185960 23 H 4.656505 3.493315 4.018431 4.230354 1.100117 21 22 23 21 C 0.000000 22 H 1.100117 0.000000 23 H 2.185959 2.467471 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): 1.1695838 0.8257879 0.6505584 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 464.5327469578 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.782041345278E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=4.80D-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=1.89D-08 Max=2.09D-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 8 0.000615873 -0.000000056 0.000500653 2 6 0.002453271 0.000009642 -0.001681259 3 6 0.002453217 -0.000008890 -0.001681245 4 8 0.000598041 -0.000012714 0.000194231 5 8 0.000600434 0.000012494 0.000191384 6 6 -0.005507701 0.000531499 0.003502544 7 1 -0.000845399 0.000037347 0.000547689 8 6 0.004993452 -0.000072023 -0.004336372 9 1 0.000312576 -0.000008224 -0.000252840 10 6 0.004994636 0.000074196 -0.004337753 11 1 0.000312861 0.000008404 -0.000253194 12 6 -0.005506880 -0.000532384 0.003501838 13 1 -0.000845155 -0.000037434 0.000547581 14 6 -0.002230945 0.000018481 0.001635386 15 1 -0.000147621 -0.000041835 -0.000236394 16 1 0.000154947 0.000005300 0.000308541 17 6 -0.002232071 -0.000019272 0.001635308 18 1 0.000154664 -0.000005307 0.000308405 19 1 -0.000147810 0.000041709 -0.000236254 20 6 -0.000184557 -0.000102641 0.000136107 21 6 -0.000185070 0.000101747 0.000136840 22 1 0.000094559 -0.000009874 -0.000065535 23 1 0.000094679 0.000009832 -0.000065662 ------------------------------------------------------------------- Cartesian Forces: Max 0.005507701 RMS 0.001747032 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 = 0.004879961 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 3.71369 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.021111 0.000293 0.314883 2 6 0 1.429621 -1.137307 -0.273222 3 6 0 1.429126 1.137602 -0.273282 4 8 0 1.821787 -2.223276 0.113927 5 8 0 1.820732 2.223763 0.113894 6 6 0 -1.665255 1.403500 0.281967 7 1 0 -1.559759 2.499217 0.233445 8 6 0 0.422822 0.676371 -1.277893 9 1 0 -0.152850 1.380181 -1.879606 10 6 0 0.423070 -0.676573 -1.277811 11 1 0 -0.152388 -1.380666 -1.879394 12 6 0 -1.665305 -1.403815 0.281828 13 1 0 -1.559897 -2.499536 0.233215 14 6 0 -1.071303 0.760810 1.479591 15 1 0 -0.021955 1.137764 1.631636 16 1 0 -1.660113 1.122106 2.370114 17 6 0 -1.071223 -0.761267 1.479463 18 1 0 -1.659836 -1.122769 2.370030 19 1 0 -0.021812 -1.138143 1.631267 20 6 0 -2.362657 -0.723356 -0.646645 21 6 0 -2.362608 0.723158 -0.646592 22 1 0 -2.888836 1.233447 -1.466942 23 1 0 -2.888961 -1.233548 -1.467006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410625 0.000000 3 C 1.410623 2.274910 0.000000 4 O 2.241511 1.217787 3.405821 0.000000 5 O 2.241511 3.405822 1.217788 4.447039 0.000000 6 C 3.944537 4.042548 3.155027 5.034005 3.585134 7 H 4.367367 4.734704 3.323282 5.809568 3.393802 8 C 2.355535 2.304873 1.494866 3.507452 2.507119 9 H 3.383191 3.379708 2.267547 4.567085 2.929284 10 C 2.355537 1.494864 2.304877 2.507116 3.507456 11 H 3.383193 2.267546 3.379713 2.929281 4.567090 12 C 3.944905 3.155578 4.042580 3.586017 5.033884 13 H 4.368001 3.324058 4.734931 3.395046 5.809686 14 C 3.390864 3.595807 3.076797 4.374903 3.516992 15 H 2.683617 3.303257 2.394650 4.123034 2.622677 16 H 4.362780 4.651734 4.065855 5.329688 4.291906 17 C 3.390981 3.076935 3.595770 3.517337 4.374767 18 H 4.362829 4.065924 4.651673 4.292181 5.329521 19 H 2.683736 2.394523 3.303263 2.622726 4.123082 20 C 4.545946 3.833036 4.240304 4.509744 5.173459 21 C 4.545763 4.240488 3.832541 5.173879 4.508934 22 H 5.366857 5.068976 4.480938 6.052937 5.065551 23 H 5.367150 4.481577 5.068847 5.066563 6.052559 6 7 8 9 10 6 C 0.000000 7 H 1.101853 0.000000 8 C 2.705910 3.088291 0.000000 9 H 2.638240 2.774279 1.090323 0.000000 10 C 3.334773 4.037468 1.352944 2.219026 0.000000 11 H 3.835600 4.636623 2.219025 2.760847 1.090322 12 C 2.807315 3.904759 3.334694 3.835355 2.706042 13 H 3.904763 4.998754 4.037451 4.636378 3.088455 14 C 1.483284 2.193975 3.137397 3.537143 3.449998 15 H 2.143049 2.484620 2.979274 3.522034 3.457564 16 H 2.107028 2.543985 4.224364 4.516477 4.569710 17 C 2.544226 3.524484 3.449925 4.088098 3.137298 18 H 3.277510 4.206400 4.569652 5.157051 4.224255 19 H 3.313830 4.189222 3.457366 4.322656 2.978876 20 C 2.423264 3.435722 3.180661 3.290639 2.856717 21 C 1.345878 2.138555 2.856457 2.614389 3.180831 22 H 2.141203 2.501986 3.363503 2.770820 3.827880 23 H 3.392696 4.311827 3.827723 3.806327 3.363862 11 12 13 14 15 11 H 0.000000 12 C 2.638244 0.000000 13 H 2.774178 1.101852 0.000000 14 C 4.088166 2.544224 3.524491 0.000000 15 H 4.322827 3.313941 4.189368 1.125319 0.000000 16 H 5.157074 3.277383 4.206266 1.127059 1.796985 17 C 3.536923 1.483284 2.193973 1.522077 2.174957 18 H 4.516250 2.107038 2.543906 2.164977 2.887540 19 H 3.521450 2.143045 2.484683 2.174962 2.275907 20 C 2.614768 1.345877 2.138549 2.896761 3.759417 21 C 3.291040 2.423264 3.435719 2.487878 3.292549 22 H 3.806816 3.392694 4.311818 3.494119 4.222482 23 H 2.771379 2.141201 2.501976 3.995470 4.841945 16 17 18 19 20 16 H 0.000000 17 C 2.164981 0.000000 18 H 2.244875 1.127058 0.000000 19 H 2.887671 1.125319 1.796978 0.000000 20 C 3.605570 2.487885 3.123110 3.292489 0.000000 21 C 3.123007 2.896774 3.605738 3.759310 1.446515 22 H 4.030528 3.995485 4.667392 4.841814 2.186054 23 H 4.667190 3.494123 4.030616 4.222433 1.100129 21 22 23 21 C 0.000000 22 H 1.100129 0.000000 23 H 2.186053 2.466995 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): 1.1661262 0.8205720 0.6481968 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 463.9906036364 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= -0.000268 0.000000 0.000196 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) = -0.793417548103E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=5.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.12D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.83D-08 Max=1.90D-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 8 0.000690987 -0.000000026 0.000300775 2 6 0.002253666 0.000004108 -0.001518794 3 6 0.002253608 -0.000003417 -0.001518731 4 8 0.000679349 0.000011932 0.000113289 5 8 0.000681739 -0.000012014 0.000110624 6 6 -0.005012067 0.000419103 0.003164249 7 1 -0.000761819 0.000019278 0.000489515 8 6 0.004610369 -0.000054959 -0.003932363 9 1 0.000319283 -0.000007529 -0.000263631 10 6 0.004611526 0.000056954 -0.003933708 11 1 0.000319573 0.000007698 -0.000263985 12 6 -0.005011372 -0.000419959 0.003163645 13 1 -0.000761614 -0.000019367 0.000489419 14 6 -0.002230449 0.000017401 0.001578996 15 1 -0.000157089 -0.000037642 -0.000195600 16 1 0.000111310 0.000005769 0.000275464 17 6 -0.002231342 -0.000018214 0.001578932 18 1 0.000111084 -0.000005793 0.000275355 19 1 -0.000157240 0.000037532 -0.000195487 20 6 -0.000239892 -0.000085729 0.000192872 21 6 -0.000240359 0.000084913 0.000193508 22 1 0.000080318 -0.000008201 -0.000052115 23 1 0.000080431 0.000008163 -0.000052228 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012067 RMS 0.001605320 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 = 0.004967683 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 3.97899 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.022750 0.000293 0.315411 2 6 0 1.436016 -1.137263 -0.277521 3 6 0 1.435521 1.137560 -0.277581 4 8 0 1.823394 -2.223283 0.114122 5 8 0 1.822345 2.223770 0.114083 6 6 0 -1.679416 1.404573 0.290985 7 1 0 -1.585046 2.501624 0.249747 8 6 0 0.435989 0.676136 -1.289094 9 1 0 -0.141808 1.379959 -1.888784 10 6 0 0.436241 -0.676331 -1.289016 11 1 0 -0.141336 -1.380438 -1.888584 12 6 0 -1.679464 -1.404890 0.290844 13 1 0 -1.585178 -2.501944 0.249514 14 6 0 -1.077918 0.760788 1.484147 15 1 0 -0.026517 1.136804 1.625502 16 1 0 -1.657516 1.122642 2.380259 17 6 0 -1.077840 -0.761248 1.484019 18 1 0 -1.657246 -1.123307 2.380171 19 1 0 -0.026380 -1.137187 1.625136 20 6 0 -2.363530 -0.723539 -0.646104 21 6 0 -2.363482 0.723339 -0.646049 22 1 0 -2.886360 1.233234 -1.468794 23 1 0 -2.886482 -1.233337 -1.468862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410623 0.000000 3 C 1.410621 2.274822 0.000000 4 O 2.241550 1.217738 3.405750 0.000000 5 O 2.241550 3.405752 1.217738 4.447053 0.000000 6 C 3.959625 4.060793 3.177640 5.046018 3.600654 7 H 4.390577 4.758815 3.355976 5.827572 3.421392 8 C 2.355634 2.304723 1.495037 3.507212 2.507202 9 H 3.383381 3.379660 2.267753 4.566947 2.929401 10 C 2.355635 1.495035 2.304726 2.507199 3.507215 11 H 3.383383 2.267751 3.379663 2.929399 4.566950 12 C 3.959991 3.178188 4.060824 3.601530 5.045898 13 H 4.391204 3.356745 4.759038 3.422623 5.827687 14 C 3.399771 3.609147 3.092413 4.381696 3.525467 15 H 2.684677 3.306340 2.399850 4.122696 2.623771 16 H 4.366649 4.662715 4.078138 5.333604 4.296216 17 C 3.399889 3.092553 3.609112 3.525808 4.381567 18 H 4.366701 4.078210 4.662657 4.296485 5.333445 19 H 2.684804 2.399731 3.306351 2.623820 4.122754 20 C 4.548394 3.839735 4.246444 4.511929 5.175525 21 C 4.548212 4.246627 3.839241 5.175941 4.511124 22 H 5.366833 5.071619 4.484061 6.052678 5.065428 23 H 5.367125 4.484697 5.071490 5.066435 6.052302 6 7 8 9 10 6 C 0.000000 7 H 1.101874 0.000000 8 C 2.739017 3.128103 0.000000 9 H 2.667628 2.813252 1.090342 0.000000 10 C 3.361929 4.068512 1.352467 2.218602 0.000000 11 H 3.856488 4.661241 2.218601 2.760398 1.090341 12 C 2.809463 3.907871 3.361848 3.856235 2.739154 13 H 3.907874 5.003568 4.068492 4.660988 3.128270 14 C 1.483204 2.193497 3.160689 3.554763 3.471084 15 H 2.141194 2.486855 2.986805 3.524575 3.463527 16 H 2.108324 2.538881 4.248092 4.537434 4.591699 17 C 2.544799 3.525197 3.471010 4.103258 3.160597 18 H 3.279537 4.205239 4.591638 5.175603 4.247988 19 H 3.312556 4.190713 3.463332 4.324001 2.986417 20 C 2.423841 3.436606 3.195283 3.302273 2.873026 21 C 1.345384 2.137922 2.872765 2.628950 3.195455 22 H 2.140769 2.501122 3.373523 2.780375 3.836462 23 H 3.393028 4.312457 3.836303 3.812989 3.373883 11 12 13 14 15 11 H 0.000000 12 C 2.667647 0.000000 13 H 2.813169 1.101874 0.000000 14 C 4.103335 2.544797 3.525203 0.000000 15 H 4.324176 3.312666 4.190854 1.125528 0.000000 16 H 5.175638 3.279414 4.205108 1.126893 1.797225 17 C 3.554559 1.483204 2.193495 1.522036 2.174373 18 H 4.537220 2.108333 2.538805 2.165247 2.887370 19 H 3.524006 2.141189 2.486916 2.174378 2.273991 20 C 2.629338 1.345383 2.137916 2.897239 3.752692 21 C 3.302682 2.423842 3.436603 2.488335 3.285164 22 H 3.813485 3.393026 4.312449 3.494786 4.214578 23 H 2.780941 2.140768 2.501114 3.995961 4.834466 16 17 18 19 20 16 H 0.000000 17 C 2.165251 0.000000 18 H 2.245949 1.126892 0.000000 19 H 2.887498 1.125528 1.797219 0.000000 20 C 3.614652 2.488341 3.133207 3.285104 0.000000 21 C 3.133108 2.897251 3.614813 3.752584 1.446878 22 H 4.041966 3.995974 4.677450 4.834334 2.186123 23 H 4.677256 3.494790 4.042051 4.214529 1.100138 21 22 23 21 C 0.000000 22 H 1.100138 0.000000 23 H 2.186122 2.466572 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): 1.1627565 0.8152396 0.6457535 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 463.4405069299 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.803874997907E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=1.78D-08 Max=1.72D-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 8 0.000743237 0.000000000 0.000152055 2 6 0.002076422 0.000001097 -0.001375936 3 6 0.002076362 -0.000000459 -0.001375843 4 8 0.000737077 0.000028713 0.000044115 5 8 0.000739435 -0.000028699 0.000041638 6 6 -0.004565798 0.000327975 0.002859729 7 1 -0.000685041 0.000005913 0.000436250 8 6 0.004272953 -0.000041802 -0.003582256 9 1 0.000322852 -0.000006450 -0.000269325 10 6 0.004274074 0.000043631 -0.003583543 11 1 0.000323146 0.000006609 -0.000269670 12 6 -0.004565193 -0.000328798 0.002859201 13 1 -0.000684868 -0.000006001 0.000436167 14 6 -0.002212344 0.000016185 0.001519854 15 1 -0.000162981 -0.000033888 -0.000159794 16 1 0.000073961 0.000006128 0.000246811 17 6 -0.002213029 -0.000016997 0.001519787 18 1 0.000073784 -0.000006165 0.000246721 19 1 -0.000163100 0.000033794 -0.000159705 20 6 -0.000297700 -0.000072516 0.000247047 21 6 -0.000298107 0.000071766 0.000247587 22 1 0.000067381 -0.000007017 -0.000040397 23 1 0.000067479 0.000006981 -0.000040492 ------------------------------------------------------------------- Cartesian Forces: Max 0.004565798 RMS 0.001480242 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 = 0.004985547 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 4.24429 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.024622 0.000293 0.315678 2 6 0 1.442419 -1.137226 -0.281748 3 6 0 1.441923 1.137525 -0.281806 4 8 0 1.825249 -2.223253 0.114178 5 8 0 1.824205 2.223741 0.114133 6 6 0 -1.693402 1.405481 0.299840 7 1 0 -1.609690 2.503649 0.265508 8 6 0 0.449245 0.675932 -1.300194 9 1 0 -0.129705 1.379706 -1.898865 10 6 0 0.449500 -0.676122 -1.300119 11 1 0 -0.129221 -1.380179 -1.898678 12 6 0 -1.693448 -1.405801 0.299698 13 1 0 -1.609816 -2.503972 0.265271 14 6 0 -1.085005 0.760769 1.488900 15 1 0 -0.031738 1.135870 1.620099 16 1 0 -1.655933 1.123194 2.390121 17 6 0 -1.084929 -0.761231 1.488771 18 1 0 -1.655668 -1.123860 2.390029 19 1 0 -0.031606 -1.136255 1.619736 20 6 0 -2.364665 -0.723693 -0.645350 21 6 0 -2.364619 0.723490 -0.645294 22 1 0 -2.884160 1.233041 -1.470371 23 1 0 -2.884278 -1.233146 -1.470443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410612 0.000000 3 C 1.410611 2.274750 0.000000 4 O 2.241541 1.217691 3.405667 0.000000 5 O 2.241541 3.405668 1.217691 4.446994 0.000000 6 C 3.974734 4.078844 3.200059 5.057972 3.616296 7 H 4.413336 4.782345 3.387948 5.845110 3.448608 8 C 2.355704 2.304597 1.495189 3.507008 2.507299 9 H 3.383505 3.379584 2.267939 4.566782 2.929560 10 C 2.355705 1.495187 2.304600 2.507296 3.507011 11 H 3.383506 2.267937 3.379586 2.929558 4.566784 12 C 3.975098 3.200605 4.078873 3.617164 5.057855 13 H 4.413957 3.388710 4.782562 3.449826 5.845221 14 C 3.409480 3.622906 3.108491 4.389058 3.534653 15 H 2.686944 3.310154 2.406019 4.123094 2.626009 16 H 4.371579 4.674202 4.090980 5.338282 4.301475 17 C 3.409600 3.108632 3.622872 3.534989 4.388935 18 H 4.371634 4.091052 4.674146 4.301737 5.338132 19 H 2.687077 2.405907 3.310170 2.626057 4.123160 20 C 4.551217 3.846700 4.252812 4.514526 5.177916 21 C 4.551035 4.252995 3.846208 5.178328 4.513727 22 H 5.367101 5.074472 4.487405 6.052709 5.065653 23 H 5.367392 4.488040 5.074343 5.066653 6.052335 6 7 8 9 10 6 C 0.000000 7 H 1.101889 0.000000 8 C 2.771874 3.167205 0.000000 9 H 2.698170 2.852739 1.090361 0.000000 10 C 3.388949 4.099073 1.352055 2.218199 0.000000 11 H 3.878150 4.686108 2.218198 2.759885 1.090361 12 C 2.811282 3.910497 3.388865 3.877889 2.772016 13 H 3.910499 5.007621 4.099049 4.685848 3.167375 14 C 1.483126 2.193083 3.184363 3.573882 3.492562 15 H 2.139369 2.489110 2.995163 3.528762 3.470242 16 H 2.109589 2.534122 4.272030 4.559668 4.613921 17 C 2.545277 3.525789 3.492486 4.119727 3.184278 18 H 3.281445 4.204108 4.613855 5.195289 4.271932 19 H 3.311210 4.192038 3.470048 4.326689 2.994785 20 C 2.424326 3.437351 3.210275 3.315213 2.889726 21 C 1.344962 2.137392 2.889461 2.645166 3.210448 22 H 2.140394 2.500399 3.383921 2.791441 3.845410 23 H 3.393293 4.312973 3.845249 3.820761 3.384282 11 12 13 14 15 11 H 0.000000 12 C 2.698206 0.000000 13 H 2.852673 1.101889 0.000000 14 C 4.119814 2.545276 3.525794 0.000000 15 H 4.326869 3.311319 4.192175 1.125738 0.000000 16 H 5.195337 3.281325 4.203980 1.126725 1.797527 17 C 3.573693 1.483126 2.193081 1.522000 2.173810 18 H 4.559468 2.109598 2.534049 2.165529 2.887269 19 H 3.528209 2.139364 2.489170 2.173815 2.272125 20 C 2.645565 1.344961 2.137387 2.897616 3.746035 21 C 3.315629 2.424326 3.437349 2.488691 3.277865 22 H 3.821263 3.393291 4.312966 3.495323 4.206751 23 H 2.792014 2.140393 2.500391 3.996347 4.827076 16 17 18 19 20 16 H 0.000000 17 C 2.165534 0.000000 18 H 2.247054 1.126725 0.000000 19 H 2.887394 1.125738 1.797522 0.000000 20 C 3.623173 2.488696 3.142664 3.277803 0.000000 21 C 3.142570 2.897626 3.623327 3.745926 1.447182 22 H 4.052655 3.996358 4.686882 4.826944 2.186170 23 H 4.686696 3.495326 4.052736 4.206700 1.100144 21 22 23 21 C 0.000000 22 H 1.100144 0.000000 23 H 2.186170 2.466187 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): 1.1594742 0.8098048 0.6432312 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 462.8832084302 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= -0.000278 0.000000 0.000171 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) = -0.813517314161E-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=1.05D-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=1.73D-08 Max=1.56D-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 8 0.000772022 0.000000018 0.000047081 2 6 0.001918719 -0.000000276 -0.001250382 3 6 0.001918650 0.000000865 -0.001250274 4 8 0.000773866 0.000039202 -0.000013551 5 8 0.000776163 -0.000039121 -0.000015840 6 6 -0.004161171 0.000253854 0.002584576 7 1 -0.000614740 -0.000003627 0.000387727 8 6 0.003974736 -0.000031531 -0.003277579 9 1 0.000323862 -0.000005304 -0.000270744 10 6 0.003975822 0.000033207 -0.003278804 11 1 0.000324154 0.000005454 -0.000271072 12 6 -0.004160636 -0.000254637 0.002584113 13 1 -0.000614594 0.000003541 0.000387654 14 6 -0.002176708 0.000014792 0.001457519 15 1 -0.000165745 -0.000030461 -0.000128479 16 1 0.000042384 0.000006374 0.000221767 17 6 -0.002177215 -0.000015585 0.001457440 18 1 0.000042249 -0.000006422 0.000221691 19 1 -0.000165837 0.000030383 -0.000128410 20 6 -0.000357893 -0.000061720 0.000297473 21 6 -0.000358233 0.000061029 0.000297923 22 1 0.000055032 -0.000006107 -0.000029876 23 1 0.000055112 0.000006072 -0.000029955 ------------------------------------------------------------------- Cartesian Forces: Max 0.004161171 RMS 0.001368844 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 = 0.004931904 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 4.50959 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.026691 0.000293 0.315741 2 6 0 1.448830 -1.137193 -0.285903 3 6 0 1.448335 1.137494 -0.285962 4 8 0 1.827324 -2.223196 0.114101 5 8 0 1.826286 2.223684 0.114050 6 6 0 -1.707184 1.406240 0.308510 7 1 0 -1.633597 2.505325 0.280666 8 6 0 0.462605 0.675756 -1.311211 9 1 0 -0.116590 1.379447 -1.909775 10 6 0 0.462863 -0.675940 -1.311140 11 1 0 -0.116094 -1.379914 -1.909600 12 6 0 -1.707229 -1.406563 0.308366 13 1 0 -1.633717 -2.505651 0.280426 14 6 0 -1.092519 0.760753 1.493824 15 1 0 -0.037561 1.134962 1.615431 16 1 0 -1.655332 1.123755 2.399696 17 6 0 -1.092444 -0.761218 1.493695 18 1 0 -1.655071 -1.124423 2.399600 19 1 0 -0.037433 -1.135350 1.615069 20 6 0 -2.366104 -0.723821 -0.644366 21 6 0 -2.366058 0.723616 -0.644308 22 1 0 -2.882287 1.232864 -1.471653 23 1 0 -2.882403 -1.232970 -1.471727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410593 0.000000 3 C 1.410592 2.274688 0.000000 4 O 2.241497 1.217647 3.405572 0.000000 5 O 2.241497 3.405573 1.217647 4.446880 0.000000 6 C 3.989807 4.096682 3.222254 5.069847 3.632003 7 H 4.435553 4.805237 3.419113 5.862136 3.475324 8 C 2.355756 2.304491 1.495326 3.506835 2.507404 9 H 3.383584 3.379494 2.268105 4.566609 2.929739 10 C 2.355757 1.495324 2.304493 2.507402 3.506837 11 H 3.383585 2.268104 3.379495 2.929738 4.566610 12 C 3.990170 3.222798 4.096710 3.632863 5.069732 13 H 4.436168 3.419869 4.805450 3.476529 5.862244 14 C 3.419890 3.637043 3.124981 4.396938 3.544484 15 H 2.690317 3.314682 2.413128 4.124199 2.629332 16 H 4.377479 4.686166 4.104350 5.343680 4.307630 17 C 3.420011 3.125124 3.637010 3.544814 4.396822 18 H 4.377536 4.104424 4.686111 4.307886 5.343539 19 H 2.690454 2.413023 3.314702 2.629379 4.124271 20 C 4.554425 3.853971 4.259447 4.517547 5.180648 21 C 4.554244 4.259629 3.853479 5.181056 4.516754 22 H 5.367688 5.077573 4.491018 6.053049 5.066245 23 H 5.367977 4.491651 5.077443 5.067240 6.052677 6 7 8 9 10 6 C 0.000000 7 H 1.101898 0.000000 8 C 2.804476 3.205535 0.000000 9 H 2.729743 2.892567 1.090380 0.000000 10 C 3.415823 4.129097 1.351696 2.217825 0.000000 11 H 3.900543 4.711175 2.217824 2.759362 1.090379 12 C 2.812803 3.912679 3.415737 3.900274 2.804623 13 H 3.912681 5.010976 4.129070 4.710907 3.205710 14 C 1.483049 2.192727 3.208403 3.594399 3.514416 15 H 2.137586 2.491350 3.004374 3.534557 3.477730 16 H 2.110816 2.529723 4.296182 4.583082 4.636373 17 C 2.545671 3.526271 3.514337 4.137432 3.208325 18 H 3.283234 4.203025 4.636303 5.216033 4.296088 19 H 3.309811 4.193196 3.477536 4.330704 3.004007 20 C 2.424728 3.437969 3.225692 3.329461 2.906877 21 C 1.344602 2.136952 2.906610 2.663011 3.225867 22 H 2.140071 2.499801 3.394762 2.804018 3.854780 23 H 3.393496 4.313380 3.854617 3.829665 3.395125 11 12 13 14 15 11 H 0.000000 12 C 2.729798 0.000000 13 H 2.892521 1.101898 0.000000 14 C 4.137530 2.545670 3.526276 0.000000 15 H 4.330891 3.309918 4.193330 1.125947 0.000000 16 H 5.216095 3.283118 4.202899 1.126558 1.797882 17 C 3.594226 1.483049 2.192725 1.521970 2.173268 18 H 4.582896 2.110825 2.529653 2.165822 2.887227 19 H 3.534020 2.137580 2.491410 2.173273 2.270312 20 C 2.663422 1.344601 2.136948 2.897901 3.739500 21 C 3.329886 2.424728 3.437967 2.488954 3.270707 22 H 3.830174 3.393494 4.313374 3.495742 4.199063 23 H 2.804601 2.140070 2.499794 3.996637 4.819831 16 17 18 19 20 16 H 0.000000 17 C 2.165826 0.000000 18 H 2.248178 1.126557 0.000000 19 H 2.887350 1.125947 1.797877 0.000000 20 C 3.631121 2.488958 3.151472 3.270644 0.000000 21 C 3.151381 2.897909 3.631271 3.739390 1.447436 22 H 4.062593 3.996647 4.695685 4.819698 2.186199 23 H 4.695506 3.495745 4.062671 4.199012 1.100148 21 22 23 21 C 0.000000 22 H 1.100148 0.000000 23 H 2.186198 2.465834 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): 1.1562785 0.8042818 0.6406334 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 462.3195378782 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.822430546815E-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=3.03D-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=1.40D-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 8 0.000778569 0.000000030 -0.000021563 2 6 0.001777440 -0.000000635 -0.001139474 3 6 0.001777366 0.000001176 -0.001139358 4 8 0.000792701 0.000044891 -0.000060273 5 8 0.000794907 -0.000044765 -0.000062376 6 6 -0.003792002 0.000193773 0.002335090 7 1 -0.000550410 -0.000010081 0.000343639 8 6 0.003710122 -0.000023427 -0.003011147 9 1 0.000322760 -0.000004285 -0.000268657 10 6 0.003711163 0.000024962 -0.003012300 11 1 0.000323047 0.000004430 -0.000268963 12 6 -0.003791526 -0.000194514 0.002334685 13 1 -0.000550287 0.000009999 0.000343577 14 6 -0.002124480 0.000013269 0.001391615 15 1 -0.000165817 -0.000027274 -0.000101202 16 1 0.000016029 0.000006494 0.000199647 17 6 -0.002124834 -0.000014031 0.001391521 18 1 0.000015930 -0.000006549 0.000199582 19 1 -0.000165886 0.000027210 -0.000101151 20 6 -0.000420134 -0.000052533 0.000343648 21 6 -0.000420406 0.000051894 0.000344018 22 1 0.000042841 -0.000005358 -0.000020249 23 1 0.000042904 0.000005324 -0.000020311 ------------------------------------------------------------------- Cartesian Forces: Max 0.003792002 RMS 0.001268690 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 = 0.004810236 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 4.77489 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.028912 0.000293 0.315658 2 6 0 1.455253 -1.137163 -0.289992 3 6 0 1.454757 1.137467 -0.290050 4 8 0 1.829593 -2.223120 0.113899 5 8 0 1.828562 2.223607 0.113843 6 6 0 -1.720735 1.406865 0.316975 7 1 0 -1.656690 2.506687 0.295172 8 6 0 0.476087 0.675602 -1.322164 9 1 0 -0.102513 1.379203 -1.921440 10 6 0 0.476349 -0.675781 -1.322098 11 1 0 -0.102005 -1.379664 -1.921279 12 6 0 -1.720778 -1.407191 0.316830 13 1 0 -1.656805 -2.507015 0.294930 14 6 0 -1.100405 0.760739 1.498891 15 1 0 -0.043921 1.134084 1.611493 16 1 0 -1.655669 1.124319 2.408975 17 6 0 -1.100331 -0.761206 1.498762 18 1 0 -1.655411 -1.124989 2.408876 19 1 0 -0.043796 -1.134475 1.611133 20 6 0 -2.367887 -0.723927 -0.643132 21 6 0 -2.367843 0.723720 -0.643073 22 1 0 -2.880809 1.232701 -1.472610 23 1 0 -2.880923 -1.232809 -1.472687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410569 0.000000 3 C 1.410568 2.274630 0.000000 4 O 2.241427 1.217604 3.405469 0.000000 5 O 2.241428 3.405469 1.217605 4.446727 0.000000 6 C 4.004785 4.114291 3.244196 5.081620 3.647717 7 H 4.457140 4.827448 3.449399 5.878614 3.501427 8 C 2.355796 2.304401 1.495451 3.506686 2.507514 9 H 3.383633 3.379401 2.268250 4.566439 2.929922 10 C 2.355796 1.495449 2.304403 2.507512 3.506688 11 H 3.383633 2.268249 3.379402 2.929921 4.566439 12 C 4.005146 3.244737 4.114317 3.648570 5.081507 13 H 4.457750 3.450150 4.827657 3.502620 5.878721 14 C 3.430881 3.651509 3.141828 4.405281 3.554882 15 H 2.694682 3.319899 2.421139 4.125974 2.633668 16 H 4.384239 4.698570 4.118211 5.349745 4.314618 17 C 3.431003 3.141973 3.651477 3.555206 4.405170 18 H 4.384297 4.118285 4.698516 4.314866 5.349612 19 H 2.694823 2.421039 3.319921 2.633713 4.126053 20 C 4.558028 3.861589 4.266388 4.521009 5.183740 21 C 4.557847 4.266569 3.861098 5.184143 4.520221 22 H 5.368622 5.080972 4.494959 6.053726 5.067238 23 H 5.368910 4.495590 5.080842 5.068228 6.053357 6 7 8 9 10 6 C 0.000000 7 H 1.101901 0.000000 8 C 2.836820 3.243052 0.000000 9 H 2.762229 2.932585 1.090395 0.000000 10 C 3.442551 4.158548 1.351383 2.217487 0.000000 11 H 3.923622 4.736394 2.217486 2.758867 1.090395 12 C 2.814056 3.914463 3.442462 3.923343 2.836973 13 H 3.914464 5.013703 4.158518 4.736118 3.243231 14 C 1.482975 2.192426 3.232789 3.616206 3.536626 15 H 2.135858 2.493544 3.014458 3.541910 3.486008 16 H 2.111997 2.525690 4.320547 4.607576 4.659052 17 C 2.545988 3.526655 3.536543 4.156293 3.232718 18 H 3.284905 4.202002 4.658978 5.237758 4.320458 19 H 3.308380 4.194192 3.485813 4.336023 3.014100 20 C 2.425054 3.438472 3.241598 3.345018 2.924550 21 C 1.344294 2.136590 2.924280 2.682461 3.241775 22 H 2.139794 2.499312 3.406133 2.818127 3.864644 23 H 3.393641 4.313688 3.864479 3.839733 3.406498 11 12 13 14 15 11 H 0.000000 12 C 2.762302 0.000000 13 H 2.932560 1.101901 0.000000 14 C 4.156403 2.545987 3.526658 0.000000 15 H 4.336217 3.308486 4.194322 1.126154 0.000000 16 H 5.237833 3.284791 4.201877 1.126393 1.798278 17 C 3.616050 1.482975 2.192424 1.521945 2.172749 18 H 4.607404 2.112006 2.525622 2.166120 2.887236 19 H 3.541389 2.135852 2.493603 2.172753 2.268559 20 C 2.682885 1.344294 2.136586 2.898104 3.733143 21 C 3.345453 2.425054 3.438470 2.489133 3.263752 22 H 3.840249 3.393640 4.313683 3.496056 4.191581 23 H 2.818721 2.139793 2.499307 3.996843 4.812788 16 17 18 19 20 16 H 0.000000 17 C 2.166124 0.000000 18 H 2.249307 1.126393 0.000000 19 H 2.887358 1.126154 1.798274 0.000000 20 C 3.638492 2.489136 3.159624 3.263688 0.000000 21 C 3.159536 2.898111 3.638637 3.733032 1.447647 22 H 4.071783 3.996851 4.703853 4.812654 2.186211 23 H 4.703679 3.496058 4.071859 4.191528 1.100149 21 22 23 21 C 0.000000 22 H 1.100149 0.000000 23 H 2.186210 2.465510 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): 1.1531685 0.7986849 0.6379641 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 461.7503655250 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= -0.000283 0.000000 0.000148 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) = -0.830686414420E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.64D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-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 8 0.000765157 0.000000036 -0.000060785 2 6 0.001649823 -0.000000395 -0.001040772 3 6 0.001649737 0.000000889 -0.001040650 4 8 0.000796530 0.000047080 -0.000096784 5 8 0.000798626 -0.000046928 -0.000098706 6 6 -0.003453541 0.000145513 0.002108281 7 1 -0.000491537 -0.000014060 0.000303664 8 6 0.003474342 -0.000016968 -0.002776932 9 1 0.000319926 -0.000003502 -0.000263783 10 6 0.003475335 0.000018375 -0.002778007 11 1 0.000320203 0.000003642 -0.000264064 12 6 -0.003453117 -0.000146210 0.002107930 13 1 -0.000491434 0.000013983 0.000303610 14 6 -0.002057233 0.000011693 0.001322060 15 1 -0.000163613 -0.000024290 -0.000077571 16 1 -0.000005641 0.000006472 0.000179911 17 6 -0.002057459 -0.000012412 0.001321953 18 1 -0.000005709 -0.000006532 0.000179855 19 1 -0.000163663 0.000024239 -0.000077536 20 6 -0.000483871 -0.000044456 0.000385375 21 6 -0.000484079 0.000043862 0.000385674 22 1 0.000030585 -0.000004709 -0.000011338 23 1 0.000030632 0.000004675 -0.000011387 ------------------------------------------------------------------- Cartesian Forces: Max 0.003475335 RMS 0.001177884 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 = 0.004627568 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 5.04020 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.031238 0.000293 0.315487 2 6 0 1.461688 -1.137134 -0.294016 3 6 0 1.461192 1.137440 -0.294073 4 8 0 1.832030 -2.223030 0.113584 5 8 0 1.831004 2.223519 0.113522 6 6 0 -1.734030 1.407371 0.325217 7 1 0 -1.678901 2.507771 0.308990 8 6 0 0.489714 0.675468 -1.333077 9 1 0 -0.087517 1.378987 -1.933790 10 6 0 0.489980 -0.675641 -1.333015 11 1 0 -0.086996 -1.379441 -1.933642 12 6 0 -1.734071 -1.407699 0.325070 13 1 0 -1.679011 -2.508101 0.308746 14 6 0 -1.108604 0.760727 1.504071 15 1 0 -0.050750 1.133241 1.608272 16 1 0 -1.656891 1.124877 2.417951 17 6 0 -1.108531 -0.761197 1.503941 18 1 0 -1.656635 -1.125550 2.417849 19 1 0 -0.050627 -1.133634 1.607913 20 6 0 -2.370062 -0.724015 -0.641632 21 6 0 -2.370018 0.723806 -0.641573 22 1 0 -2.879804 1.232551 -1.473210 23 1 0 -2.879916 -1.232661 -1.473290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410539 0.000000 3 C 1.410539 2.274574 0.000000 4 O 2.241342 1.217564 3.405358 0.000000 5 O 2.241342 3.405359 1.217564 4.446549 0.000000 6 C 4.019603 4.131654 3.265857 5.093268 3.663384 7 H 4.478015 4.848943 3.478746 5.894514 3.526817 8 C 2.355828 2.304324 1.495566 3.506556 2.507623 9 H 3.383662 3.379313 2.268373 4.566282 2.930093 10 C 2.355828 1.495564 2.304326 2.507621 3.506558 11 H 3.383662 2.268372 3.379314 2.930092 4.566282 12 C 4.019961 3.266397 4.131680 3.664228 5.093158 13 H 4.478620 3.479492 4.849148 3.527997 5.894620 14 C 3.442325 3.666250 3.158969 4.414022 3.565765 15 H 2.699915 3.325773 2.430000 4.128379 2.638935 16 H 4.391735 4.711368 4.132514 5.356413 4.322362 17 C 3.442447 3.159114 3.666218 3.566083 4.413917 18 H 4.391795 4.132588 4.711315 4.322602 5.356287 19 H 2.700059 2.429906 3.325796 2.638977 4.128464 20 C 4.562033 3.869600 4.273677 4.524928 5.187212 21 C 4.561852 4.273858 3.869111 5.187611 4.524146 22 H 5.369938 5.084728 4.499295 6.054779 5.068674 23 H 5.370227 4.499926 5.084599 5.069658 6.054413 6 7 8 9 10 6 C 0.000000 7 H 1.101900 0.000000 8 C 2.868912 3.279727 0.000000 9 H 2.795518 2.972662 1.090408 0.000000 10 C 3.469134 4.187403 1.351109 2.217190 0.000000 11 H 3.947339 4.761720 2.217188 2.758428 1.090407 12 C 2.815070 3.915892 3.469043 3.947050 2.869069 13 H 3.915893 5.015872 4.187370 4.761436 3.279910 14 C 1.482903 2.192172 3.257499 3.639196 3.559169 15 H 2.134200 2.495664 3.025424 3.550767 3.495085 16 H 2.113123 2.522022 4.345123 4.633050 4.681951 17 C 2.546238 3.526951 3.559083 4.176225 3.257435 18 H 3.286455 4.201048 4.681872 5.260380 4.345039 19 H 3.306941 4.195033 3.494888 4.342612 3.025074 20 C 2.425312 3.438870 3.258061 3.361889 2.942820 21 C 1.344033 2.136293 2.942546 2.703497 3.258241 22 H 2.139556 2.498919 3.418132 2.833804 3.875087 23 H 3.393736 4.313907 3.874922 3.851007 3.418500 11 12 13 14 15 11 H 0.000000 12 C 2.795610 0.000000 13 H 2.972657 1.101900 0.000000 14 C 4.176347 2.546237 3.526954 0.000000 15 H 4.342815 3.307046 4.195161 1.126357 0.000000 16 H 5.260470 3.286343 4.200925 1.126233 1.798704 17 C 3.639057 1.482903 2.192171 1.521924 2.172253 18 H 4.632894 2.113132 2.521957 2.166419 2.887286 19 H 3.550262 2.134194 2.495723 2.172257 2.266875 20 C 2.703934 1.344032 2.136289 2.898237 3.727020 21 C 3.362332 2.425312 3.438868 2.489239 3.257060 22 H 3.851529 3.393735 4.313902 3.496280 4.184369 23 H 2.834408 2.139555 2.498914 3.996976 4.806006 16 17 18 19 20 16 H 0.000000 17 C 2.166423 0.000000 18 H 2.250427 1.126232 0.000000 19 H 2.887406 1.126357 1.798701 0.000000 20 C 3.645280 2.489242 3.167118 3.256995 0.000000 21 C 3.167032 2.898243 3.645421 3.726908 1.447821 22 H 4.080227 3.996983 4.711383 4.805871 2.186210 23 H 4.711213 3.496282 4.080300 4.184315 1.100148 21 22 23 21 C 0.000000 22 H 1.100148 0.000000 23 H 2.186209 2.465212 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): 1.1501431 0.7930283 0.6352276 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 461.1765906297 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.838345633486E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-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 8 0.000734617 0.000000036 -0.000076766 2 6 0.001533627 0.000000183 -0.000952275 3 6 0.001533534 0.000000265 -0.000952157 4 8 0.000788093 0.000046847 -0.000123917 5 8 0.000790059 -0.000046681 -0.000125660 6 6 -0.003142325 0.000107284 0.001901846 7 1 -0.000437682 -0.000016076 0.000267506 8 6 0.003263447 -0.000011774 -0.002569956 9 1 0.000315690 -0.000003004 -0.000256773 10 6 0.003264390 0.000013064 -0.002570954 11 1 0.000315955 0.000003141 -0.000257026 12 6 -0.003141950 -0.000107935 0.001901545 13 1 -0.000437596 0.000016006 0.000267461 14 6 -0.001976986 0.000010124 0.001249140 15 1 -0.000159522 -0.000021478 -0.000057267 16 1 -0.000023117 0.000006310 0.000162152 17 6 -0.001977104 -0.000010796 0.001249020 18 1 -0.000023160 -0.000006372 0.000162103 19 1 -0.000159557 0.000021438 -0.000057246 20 6 -0.000548332 -0.000037191 0.000422570 21 6 -0.000548486 0.000036641 0.000422804 22 1 0.000018187 -0.000004129 -0.000003057 23 1 0.000018217 0.000004096 -0.000003093 ------------------------------------------------------------------- Cartesian Forces: Max 0.003264390 RMS 0.001095030 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 = 0.004393357 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 5.30551 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.033618 0.000293 0.315283 2 6 0 1.468135 -1.137105 -0.297976 3 6 0 1.467639 1.137412 -0.298032 4 8 0 1.834606 -2.222935 0.113170 5 8 0 1.833587 2.223423 0.113102 6 6 0 -1.747043 1.407773 0.333220 7 1 0 -1.700171 2.508613 0.322092 8 6 0 0.503509 0.675350 -1.343971 9 1 0 -0.071643 1.378808 -1.946761 10 6 0 0.503780 -0.675518 -1.343913 11 1 0 -0.071109 -1.379256 -1.946627 12 6 0 -1.747083 -1.408104 0.333072 13 1 0 -1.700277 -2.508946 0.321844 14 6 0 -1.117056 0.760717 1.509328 15 1 0 -0.057975 1.132438 1.605745 16 1 0 -1.658933 1.125422 2.426614 17 6 0 -1.116983 -0.761190 1.509198 18 1 0 -1.658679 -1.126099 2.426509 19 1 0 -0.057854 -1.132832 1.605387 20 6 0 -2.372673 -0.724087 -0.639852 21 6 0 -2.372629 0.723875 -0.639791 22 1 0 -2.879358 1.232413 -1.473419 23 1 0 -2.879468 -1.232524 -1.473501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410507 0.000000 3 C 1.410506 2.274517 0.000000 4 O 2.241249 1.217525 3.405244 0.000000 5 O 2.241249 3.405244 1.217526 4.446358 0.000000 6 C 4.034194 4.148756 3.287211 5.104769 3.678947 7 H 4.498099 4.869692 3.507102 5.909809 3.551401 8 C 2.355856 2.304257 1.495672 3.506442 2.507727 9 H 3.383677 3.379235 2.268473 4.566142 2.930241 10 C 2.355856 1.495670 2.304259 2.507725 3.506443 11 H 3.383676 2.268471 3.379235 2.930240 4.566141 12 C 4.034551 3.287748 4.148781 3.679783 5.104662 13 H 4.498700 3.507843 4.869894 3.552569 5.909914 14 C 3.454090 3.681207 3.176334 4.423092 3.577045 15 H 2.705884 3.332265 2.439650 4.131364 2.645040 16 H 4.399837 4.724507 4.147203 5.363612 4.330777 17 C 3.454212 3.176480 3.681175 3.577355 4.422993 18 H 4.399897 4.147277 4.724455 4.331008 5.363494 19 H 2.706029 2.439559 3.332288 2.645078 4.131454 20 C 4.566444 3.878050 4.281357 4.529325 5.191086 21 C 4.566263 4.281537 3.877560 5.191480 4.528548 22 H 5.371676 5.088907 4.504103 6.056249 5.070601 23 H 5.371964 4.504733 5.088778 5.071581 6.055887 6 7 8 9 10 6 C 0.000000 7 H 1.101894 0.000000 8 C 2.900758 3.315543 0.000000 9 H 2.829508 3.012682 1.090417 0.000000 10 C 3.495580 4.215645 1.350869 2.216933 0.000000 11 H 3.971647 4.787113 2.216932 2.758063 1.090416 12 C 2.815876 3.917013 3.495486 3.971349 2.900921 13 H 3.917014 5.017559 4.215609 4.786820 3.315731 14 C 1.482834 2.191962 3.282504 3.663261 3.582020 15 H 2.132623 2.497685 3.037271 3.561065 3.504962 16 H 2.114186 2.518716 4.369900 4.659410 4.705059 17 C 2.546429 3.527172 3.581929 4.197140 3.282447 18 H 3.287883 4.200169 4.704976 5.283818 4.369821 19 H 3.305517 4.195733 3.504763 4.350434 3.036929 20 C 2.425512 3.439178 3.275154 3.380076 2.961763 21 C 1.343810 2.136050 2.961486 2.726104 3.275335 22 H 2.139353 2.498605 3.430869 2.851095 3.886205 23 H 3.393787 4.314047 3.886039 3.863536 3.431241 11 12 13 14 15 11 H 0.000000 12 C 2.829619 0.000000 13 H 3.012698 1.101894 0.000000 14 C 4.197274 2.546428 3.527174 0.000000 15 H 4.350646 3.305622 4.195859 1.126554 0.000000 16 H 5.283922 3.287772 4.200047 1.126079 1.799150 17 C 3.663138 1.482834 2.191960 1.521907 2.171784 18 H 4.659268 2.114195 2.518652 2.166714 2.887368 19 H 3.560576 2.132617 2.497744 2.171788 2.265270 20 C 2.726554 1.343809 2.136047 2.898309 3.721185 21 C 3.380528 2.425511 3.439176 2.489285 3.250690 22 H 3.864065 3.393786 4.314043 3.496425 4.177493 23 H 2.851711 2.139352 2.498601 3.997046 4.799544 16 17 18 19 20 16 H 0.000000 17 C 2.166718 0.000000 18 H 2.251521 1.126078 0.000000 19 H 2.887487 1.126554 1.799147 0.000000 20 C 3.651482 2.489287 3.173952 3.250624 0.000000 21 C 3.173869 2.898314 3.651620 3.721072 1.447962 22 H 4.087927 3.997052 4.718271 4.799408 2.186197 23 H 4.718105 3.496427 4.087998 4.177439 1.100145 21 22 23 21 C 0.000000 22 H 1.100145 0.000000 23 H 2.186196 2.464937 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): 1.1472017 0.7873257 0.6324286 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 460.5991520025 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.845460930977E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-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=2.72D-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 8 0.000690027 0.000000033 -0.000074914 2 6 0.001427149 0.000000920 -0.000872447 3 6 0.001427053 -0.000000515 -0.000872335 4 8 0.000769837 0.000045054 -0.000142570 5 8 0.000771656 -0.000044885 -0.000144139 6 6 -0.002855994 0.000077534 0.001714057 7 1 -0.000388511 -0.000016572 0.000234918 8 6 0.003074226 -0.000007559 -0.002386191 9 1 0.000310362 -0.000002803 -0.000248208 10 6 0.003075100 0.000008743 -0.002387096 11 1 0.000310608 0.000002938 -0.000248430 12 6 -0.002855664 -0.000078139 0.001713805 13 1 -0.000388440 0.000016507 0.000234881 14 6 -0.001886005 0.000008623 0.001173473 15 1 -0.000153906 -0.000018833 -0.000040029 16 1 -0.000036843 0.000006017 0.000146075 17 6 -0.001886039 -0.000009243 0.001173345 18 1 -0.000036864 -0.000006080 0.000146033 19 1 -0.000153929 0.000018803 -0.000040021 20 6 -0.000612566 -0.000030571 0.000455201 21 6 -0.000612667 0.000030059 0.000455383 22 1 0.000005695 -0.000003598 0.000004617 23 1 0.000005714 0.000003566 0.000004590 ------------------------------------------------------------------- Cartesian Forces: Max 0.003075100 RMS 0.001019160 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 = 0.004120786 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 5.57081 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.036000 0.000293 0.315096 2 6 0 1.474593 -1.137075 -0.301872 3 6 0 1.474097 1.137385 -0.301928 4 8 0 1.837296 -2.222837 0.112671 5 8 0 1.836282 2.223326 0.112598 6 6 0 -1.759753 1.408085 0.340970 7 1 0 -1.720451 2.509250 0.334456 8 6 0 0.517497 0.675247 -1.354865 9 1 0 -0.054927 1.378670 -1.960295 10 6 0 0.517771 -0.675409 -1.354811 11 1 0 -0.054380 -1.379112 -1.960173 12 6 0 -1.759792 -1.408419 0.340821 13 1 0 -1.720554 -2.509585 0.334207 14 6 0 -1.125693 0.760709 1.514627 15 1 0 -0.065522 1.131680 1.603880 16 1 0 -1.661722 1.125946 2.434953 17 6 0 -1.125620 -0.761185 1.514496 18 1 0 -1.661468 -1.126626 2.434846 19 1 0 -0.065401 -1.132075 1.603521 20 6 0 -2.375766 -0.724145 -0.637778 21 6 0 -2.375723 0.723931 -0.637717 22 1 0 -2.879558 1.232286 -1.473203 23 1 0 -2.879668 -1.232399 -1.473285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410473 0.000000 3 C 1.410472 2.274459 0.000000 4 O 2.241153 1.217488 3.405128 0.000000 5 O 2.241153 3.405128 1.217489 4.446163 0.000000 6 C 4.048492 4.165583 3.308229 5.116100 3.694353 7 H 4.517318 4.889673 3.534421 5.924474 3.575097 8 C 2.355882 2.304199 1.495770 3.506339 2.507826 9 H 3.383682 3.379167 2.268548 4.566021 2.930358 10 C 2.355882 1.495769 2.304201 2.507824 3.506341 11 H 3.383681 2.268547 3.379168 2.930357 4.566021 12 C 4.048847 3.308765 4.165606 3.695181 5.115995 13 H 4.517914 3.535159 4.889872 3.576254 5.924579 14 C 3.466036 3.696314 3.193848 4.432418 3.588625 15 H 2.712451 3.339325 2.450012 4.134876 2.651880 16 H 4.408405 4.737926 4.162212 5.371263 4.339770 17 C 3.466158 3.193994 3.696281 3.588929 4.432323 18 H 4.408464 4.162285 4.737873 4.339991 5.371151 19 H 2.712597 2.449925 3.339347 2.651915 4.134969 20 C 4.571264 3.886980 4.289467 4.534219 5.195382 21 C 4.571083 4.289647 3.886491 5.195772 4.533448 22 H 5.373875 5.093576 4.509457 6.058183 5.073074 23 H 5.374163 4.510087 5.093449 5.074049 6.057825 6 7 8 9 10 6 C 0.000000 7 H 1.101885 0.000000 8 C 2.932367 3.350490 0.000000 9 H 2.864109 3.052550 1.090422 0.000000 10 C 3.521894 4.243267 1.350656 2.216718 0.000000 11 H 3.996502 4.812533 2.216717 2.757783 1.090421 12 C 2.816504 3.917872 3.521797 3.996194 2.932535 13 H 3.917872 5.018835 4.243229 4.812233 3.350684 14 C 1.482768 2.191788 3.307773 3.688292 3.605147 15 H 2.131141 2.499585 3.049985 3.572738 3.515630 16 H 2.115178 2.515763 4.394865 4.686562 4.728359 17 C 2.546570 3.527330 3.605053 4.218950 3.307721 18 H 3.289185 4.199370 4.728270 5.307989 4.394790 19 H 3.304131 4.196303 3.515428 4.359443 3.049650 20 C 2.425660 3.439407 3.292944 3.399585 2.981454 21 C 1.343620 2.135853 2.981174 2.750271 3.293127 22 H 2.139180 2.498359 3.444457 2.870058 3.898098 23 H 3.393801 4.314122 3.897931 3.877373 3.444832 11 12 13 14 15 11 H 0.000000 12 C 2.864238 0.000000 13 H 3.052586 1.101884 0.000000 14 C 4.219097 2.546570 3.527332 0.000000 15 H 4.359664 3.304235 4.196428 1.126743 0.000000 16 H 5.308107 3.289075 4.199248 1.125933 1.799603 17 C 3.688186 1.482767 2.191787 1.521894 2.171344 18 H 4.686435 2.115187 2.515700 2.167000 2.887472 19 H 3.572264 2.131135 2.499644 2.171348 2.263755 20 C 2.750735 1.343619 2.135850 2.898331 3.715689 21 C 3.400046 2.425659 3.439405 2.489280 3.244695 22 H 3.877908 3.393800 4.314118 3.496506 4.171014 23 H 2.870686 2.139179 2.498355 3.997064 4.793457 16 17 18 19 20 16 H 0.000000 17 C 2.167004 0.000000 18 H 2.252572 1.125932 0.000000 19 H 2.887590 1.126743 1.799600 0.000000 20 C 3.657099 2.489281 3.180131 3.244629 0.000000 21 C 3.180049 2.898335 3.657234 3.715575 1.448075 22 H 4.094889 3.997070 4.724516 4.793320 2.186175 23 H 4.724353 3.496507 4.094959 4.170959 1.100141 21 22 23 21 C 0.000000 22 H 1.100141 0.000000 23 H 2.186174 2.464684 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): 1.1443437 0.7815911 0.6295723 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 460.0190554432 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= -0.000279 0.000000 0.000118 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) = -0.852079503443E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-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=2.22D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000634483 0.000000024 -0.000059907 2 6 0.001329136 0.000001706 -0.000800134 3 6 0.001329041 -0.000001341 -0.000800031 4 8 0.000743884 0.000042361 -0.000153708 5 8 0.000745546 -0.000042197 -0.000155111 6 6 -0.002593040 0.000054869 0.001543638 7 1 -0.000343790 -0.000015939 0.000205700 8 6 0.002904088 -0.000004110 -0.002222382 9 1 0.000304228 -0.000002889 -0.000238584 10 6 0.002904893 0.000005200 -0.002223195 11 1 0.000304454 0.000003022 -0.000238774 12 6 -0.002592756 -0.000055428 0.001543430 13 1 -0.000343732 0.000015881 0.000205670 14 6 -0.001786693 0.000007231 0.001095939 15 1 -0.000147105 -0.000016361 -0.000025644 16 1 -0.000047213 0.000005612 0.000131475 17 6 -0.001786657 -0.000007798 0.001095805 18 1 -0.000047216 -0.000005674 0.000131438 19 1 -0.000147118 0.000016339 -0.000025646 20 6 -0.000675423 -0.000024526 0.000483270 21 6 -0.000675486 0.000024050 0.000483405 22 1 -0.000006766 -0.000003107 0.000011683 23 1 -0.000006758 0.000003075 0.000011664 ------------------------------------------------------------------- Cartesian Forces: Max 0.002904893 RMS 0.000949626 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= -0.0000001578 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 = 0.003828241 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 5.83612 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.038332 0.000293 0.314974 2 6 0 1.481058 -1.137044 -0.305704 3 6 0 1.480561 1.137356 -0.305759 4 8 0 1.840072 -2.222740 0.112105 5 8 0 1.839064 2.223230 0.112027 6 6 0 -1.772140 1.408323 0.348456 7 1 0 -1.739702 2.509715 0.346074 8 6 0 0.531698 0.675155 -1.365776 9 1 0 -0.037402 1.378577 -1.974337 10 6 0 0.531976 -0.675312 -1.365726 11 1 0 -0.036843 -1.379012 -1.974227 12 6 0 -1.772177 -1.408660 0.348306 13 1 0 -1.739802 -2.510053 0.345823 14 6 0 -1.134448 0.760702 1.519928 15 1 0 -0.073312 1.130971 1.602632 16 1 0 -1.665173 1.126442 2.442958 17 6 0 -1.134375 -0.761181 1.519797 18 1 0 -1.664919 -1.127125 2.442848 19 1 0 -0.073192 -1.131368 1.602273 20 6 0 -2.379384 -0.724190 -0.635401 21 6 0 -2.379341 0.723974 -0.635339 22 1 0 -2.880494 1.232168 -1.472528 23 1 0 -2.880603 -1.232283 -1.472611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410437 0.000000 3 C 1.410436 2.274400 0.000000 4 O 2.241058 1.217453 3.405012 0.000000 5 O 2.241058 3.405012 1.217453 4.445970 0.000000 6 C 4.062434 4.182118 3.328886 5.127236 3.709551 7 H 4.535605 4.908866 3.560667 5.938490 3.597836 8 C 2.355908 2.304149 1.495862 3.506247 2.507916 9 H 3.383679 3.379113 2.268601 4.565921 2.930440 10 C 2.355908 1.495861 2.304150 2.507914 3.506248 11 H 3.383678 2.268599 3.379113 2.930438 4.565921 12 C 4.062787 3.329420 4.182140 3.710372 5.127135 13 H 4.536198 3.561402 4.909062 3.598982 5.938595 14 C 3.478027 3.711501 3.211429 4.441921 3.600409 15 H 2.719474 3.346895 2.460999 4.138851 2.659344 16 H 4.417293 4.751555 4.177464 5.379278 4.349236 17 C 3.478148 3.211575 3.711467 3.600706 4.441831 18 H 4.417351 4.177536 4.751501 4.349448 5.379173 19 H 2.719620 2.460914 3.346915 2.659374 4.138947 20 C 4.576495 3.896429 4.298045 4.539628 5.200119 21 C 4.576314 4.298224 3.895940 5.200504 4.538862 22 H 5.376572 5.098801 4.515433 6.060626 5.076144 23 H 5.376861 4.516063 5.098675 5.077116 6.060273 6 7 8 9 10 6 C 0.000000 7 H 1.101873 0.000000 8 C 2.963747 3.384568 0.000000 9 H 2.899235 3.092185 1.090424 0.000000 10 C 3.548085 4.270267 1.350467 2.216542 0.000000 11 H 4.021858 4.837946 2.216541 2.757589 1.090423 12 C 2.816983 3.918510 3.547985 4.021542 2.963921 13 H 3.918511 5.019769 4.270227 4.837639 3.384768 14 C 1.482704 2.191647 3.333264 3.714185 3.628513 15 H 2.129765 2.501346 3.063535 3.585708 3.527064 16 H 2.116090 2.513150 4.419995 4.714414 4.751826 17 C 2.546670 3.527437 3.628414 4.241566 3.333218 18 H 3.290361 4.198651 4.751732 5.332812 4.419923 19 H 3.302803 4.196758 3.526858 4.369581 3.063206 20 C 2.425764 3.439569 3.311497 3.420418 3.001963 21 C 1.343458 2.135693 3.001678 2.775986 3.311682 22 H 2.139032 2.498168 3.459005 2.890747 3.910862 23 H 3.393785 4.314142 3.910695 3.892571 3.459384 11 12 13 14 15 11 H 0.000000 12 C 2.899383 0.000000 13 H 3.092241 1.101872 0.000000 14 C 4.241725 2.546670 3.527438 0.000000 15 H 4.369813 3.302908 4.196882 1.126920 0.000000 16 H 5.332943 3.290252 4.198528 1.125797 1.800053 17 C 3.714094 1.482704 2.191646 1.521883 2.170935 18 H 4.714301 2.116099 2.513089 2.167273 2.887590 19 H 3.585247 2.129759 2.501406 2.170938 2.262339 20 C 2.776462 1.343458 2.135690 2.898312 3.710577 21 C 3.420887 2.425764 3.439567 2.489234 3.239125 22 H 3.893111 3.393784 4.314139 3.496533 4.164987 23 H 2.891387 2.139032 2.498164 3.997041 4.787794 16 17 18 19 20 16 H 0.000000 17 C 2.167277 0.000000 18 H 2.253567 1.125796 0.000000 19 H 2.887708 1.126921 1.800050 0.000000 20 C 3.662135 2.489235 3.185661 3.239058 0.000000 21 C 3.185582 2.898316 3.662268 3.710461 1.448164 22 H 4.101123 3.997046 4.730122 4.787655 2.186145 23 H 4.729961 3.496535 4.101191 4.164931 1.100136 21 22 23 21 C 0.000000 22 H 1.100136 0.000000 23 H 2.186145 2.464452 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): 1.1415692 0.7758387 0.6266648 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 459.4374031377 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.858244814598E-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=1.06D-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 8 0.000570915 0.000000013 -0.000035781 2 6 0.001238715 0.000002500 -0.000734482 3 6 0.001238624 -0.000002174 -0.000734392 4 8 0.000712047 0.000039250 -0.000158337 5 8 0.000713549 -0.000039096 -0.000159579 6 6 -0.002352547 0.000038022 0.001389613 7 1 -0.000303356 -0.000014527 0.000179674 8 6 0.002750961 -0.000001242 -0.002075916 9 1 0.000297539 -0.000003236 -0.000228323 10 6 0.002751686 0.000002248 -0.002076632 11 1 0.000297741 0.000003366 -0.000228482 12 6 -0.002352303 -0.000038537 0.001389449 13 1 -0.000303309 0.000014475 0.000179651 14 6 -0.001681477 0.000005973 0.001017575 15 1 -0.000139431 -0.000014076 -0.000013923 16 1 -0.000054586 0.000005122 0.000118207 17 6 -0.001681388 -0.000006487 0.001017439 18 1 -0.000054574 -0.000005182 0.000118175 19 1 -0.000139436 0.000014062 -0.000013935 20 6 -0.000735658 -0.000019039 0.000506831 21 6 -0.000735692 0.000018594 0.000506927 22 1 -0.000019010 -0.000002650 0.000018127 23 1 -0.000019010 0.000002620 0.000018115 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751686 RMS 0.000886009 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 = 0.003540596 at pt 71 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 6.10142 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.040566 0.000293 0.314957 2 6 0 1.487522 -1.137013 -0.309468 3 6 0 1.487025 1.137326 -0.309523 4 8 0 1.842907 -2.222648 0.111492 5 8 0 1.841905 2.223137 0.111409 6 6 0 -1.784187 1.408499 0.355668 7 1 0 -1.757901 2.510043 0.356943 8 6 0 0.546131 0.675073 -1.376717 9 1 0 -0.019102 1.378525 -1.988836 10 6 0 0.546412 -0.675225 -1.376671 11 1 0 -0.018532 -1.378954 -1.988737 12 6 0 -1.784223 -1.408839 0.355518 13 1 0 -1.757998 -2.510384 0.356691 14 6 0 -1.143251 0.760696 1.525192 15 1 0 -0.081267 1.130318 1.601944 16 1 0 -1.669191 1.126902 2.450620 17 6 0 -1.143178 -0.761178 1.525060 18 1 0 -1.668936 -1.127589 2.450509 19 1 0 -0.081147 -1.130715 1.601584 20 6 0 -2.383562 -0.724225 -0.632716 21 6 0 -2.383519 0.724006 -0.632653 22 1 0 -2.882243 1.232060 -1.471368 23 1 0 -2.882353 -1.232177 -1.471452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410401 0.000000 3 C 1.410400 2.274339 0.000000 4 O 2.240967 1.217419 3.404898 0.000000 5 O 2.240967 3.404898 1.217419 4.445785 0.000000 6 C 4.075958 4.198347 3.349155 5.138158 3.724493 7 H 4.552906 4.927260 3.585815 5.951842 3.619559 8 C 2.355935 2.304104 1.495949 3.506163 2.507998 9 H 3.383669 3.379071 2.268631 4.565841 2.930486 10 C 2.355934 1.495947 2.304105 2.507996 3.506165 11 H 3.383669 2.268629 3.379072 2.930484 4.565841 12 C 4.076310 3.349688 4.198368 3.725306 5.138058 13 H 4.553496 3.586547 4.927454 3.620695 5.951948 14 C 3.489924 3.726694 3.228991 4.451520 3.612295 15 H 2.726805 3.354904 2.472508 4.143220 2.667310 16 H 4.426353 4.765316 4.192875 5.387563 4.359064 17 C 3.490044 3.229137 3.726658 3.612585 4.451434 18 H 4.426410 4.192945 4.765261 4.359266 5.387464 19 H 2.726950 2.472425 3.354922 2.667336 4.143317 20 C 4.582130 3.906427 4.307118 4.545565 5.205309 21 C 4.581949 4.307297 3.905939 5.205690 4.544803 22 H 5.379801 5.104642 4.522097 6.063621 5.079862 23 H 5.380090 4.522728 5.104516 5.080830 6.063272 6 7 8 9 10 6 C 0.000000 7 H 1.101858 0.000000 8 C 2.994905 3.417785 0.000000 9 H 2.934812 3.131522 1.090423 0.000000 10 C 3.574157 4.296651 1.350299 2.216403 0.000000 11 H 4.047674 4.863324 2.216402 2.757479 1.090422 12 C 2.817338 3.918970 3.574056 4.047350 2.995084 13 H 3.918971 5.020427 4.296609 4.863010 3.417990 14 C 1.482643 2.191532 3.358931 3.740831 3.652074 15 H 2.128503 2.502952 3.077872 3.599885 3.539225 16 H 2.116919 2.510863 4.445257 4.742877 4.775429 17 C 2.546736 3.527502 3.651971 4.264896 3.358890 18 H 3.291411 4.198012 4.775330 5.358204 4.445189 19 H 3.301553 4.197112 3.539015 4.380782 3.077548 20 C 2.425833 3.439676 3.330867 3.442571 3.023346 21 C 1.343320 2.135562 3.023058 2.803230 3.331053 22 H 2.138906 2.498020 3.474614 2.913212 3.924587 23 H 3.393745 4.314120 3.924421 3.909176 3.474998 11 12 13 14 15 11 H 0.000000 12 C 2.934977 0.000000 13 H 3.131598 1.101858 0.000000 14 C 4.265066 2.546736 3.527502 0.000000 15 H 4.381023 3.301659 4.197236 1.127085 0.000000 16 H 5.358347 3.291302 4.197889 1.125672 1.800490 17 C 3.740754 1.482643 2.191532 1.521874 2.170558 18 H 4.742776 2.116927 2.510802 2.167528 2.887715 19 H 3.599437 2.128497 2.503013 2.170561 2.261032 20 C 2.803717 1.343320 2.135560 2.898263 3.705886 21 C 3.443047 2.425833 3.439674 2.489158 3.234019 22 H 3.909720 3.393745 4.314118 3.496519 4.159454 23 H 2.913863 2.138906 2.498018 3.996985 4.782596 16 17 18 19 20 16 H 0.000000 17 C 2.167533 0.000000 18 H 2.254491 1.125671 0.000000 19 H 2.887833 1.127086 1.800488 0.000000 20 C 3.666600 2.489159 3.190559 3.233951 0.000000 21 C 3.190480 2.898266 3.666732 3.705769 1.448232 22 H 4.106646 3.996989 4.735101 4.782455 2.186109 23 H 4.734941 3.496520 4.106714 4.159398 1.100130 21 22 23 21 C 0.000000 22 H 1.100130 0.000000 23 H 2.186109 2.464237 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): 1.1388782 0.7700830 0.6237130 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 458.8554168154 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.863997720078E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-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 8 0.000502077 0.000000001 -0.000005935 2 6 0.001155224 0.000003260 -0.000674861 3 6 0.001155144 -0.000002969 -0.000674789 4 8 0.000675868 0.000036070 -0.000157490 5 8 0.000677207 -0.000035930 -0.000158582 6 6 -0.002133910 0.000025838 0.001251141 7 1 -0.000267085 -0.000012648 0.000156675 8 6 0.002613127 0.000001166 -0.001944658 9 1 0.000290524 -0.000003807 -0.000217758 10 6 0.002613764 -0.000000234 -0.001945273 11 1 0.000290700 0.000003934 -0.000217887 12 6 -0.002133707 -0.000026309 0.001251017 13 1 -0.000267047 0.000012603 0.000156659 14 6 -0.001572726 0.000004873 0.000939487 15 1 -0.000131173 -0.000011995 -0.000004688 16 1 -0.000059301 0.000004573 0.000106170 17 6 -0.001572595 -0.000005335 0.000939350 18 1 -0.000059277 -0.000004630 0.000106142 19 1 -0.000131172 0.000011988 -0.000004707 20 6 -0.000791992 -0.000014138 0.000526028 21 6 -0.000792005 0.000013722 0.000526094 22 1 -0.000030819 -0.000002227 0.000023935 23 1 -0.000030823 0.000002197 0.000023928 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613764 RMS 0.000828015 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 = 0.003292201 at pt 71 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 6.36672 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.042653 0.000293 0.315082 2 6 0 1.493978 -1.136981 -0.313162 3 6 0 1.493480 1.137297 -0.313217 4 8 0 1.845775 -2.222561 0.110849 5 8 0 1.844779 2.223051 0.110762 6 6 0 -1.795883 1.408626 0.362603 7 1 0 -1.775037 2.510262 0.367074 8 6 0 0.560808 0.675001 -1.387698 9 1 0 -0.000062 1.378512 -2.003743 10 6 0 0.561093 -0.675147 -1.387655 11 1 0 0.000519 -1.378934 -2.003653 12 6 0 -1.795917 -1.408968 0.362452 13 1 0 -1.775132 -2.510606 0.366821 14 6 0 -1.152032 0.760692 1.530378 15 1 0 -0.089307 1.129721 1.601746 16 1 0 -1.673669 1.127322 2.457934 17 6 0 -1.151958 -0.761176 1.530245 18 1 0 -1.673412 -1.128013 2.457821 19 1 0 -0.089187 -1.130118 1.601384 20 6 0 -2.388327 -0.724251 -0.629720 21 6 0 -2.388284 0.724030 -0.629657 22 1 0 -2.884874 1.231961 -1.469703 23 1 0 -2.884985 -1.232079 -1.469787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410365 0.000000 3 C 1.410364 2.274277 0.000000 4 O 2.240882 1.217387 3.404788 0.000000 5 O 2.240882 3.404789 1.217387 4.445611 0.000000 6 C 4.089012 4.214257 3.369015 5.148842 3.739135 7 H 4.569180 4.944853 3.609853 5.964524 3.640227 8 C 2.355962 2.304064 1.496030 3.506087 2.508072 9 H 3.383655 3.379042 2.268641 4.565779 2.930497 10 C 2.355962 1.496028 2.304065 2.508070 3.506088 11 H 3.383655 2.268639 3.379042 2.930495 4.565780 12 C 4.089363 3.369547 4.214277 3.739942 5.148745 13 H 4.569768 3.610582 4.945045 3.641355 5.964631 14 C 3.501595 3.741814 3.246446 4.461133 3.624180 15 H 2.734295 3.363273 2.484423 4.147904 2.675648 16 H 4.435433 4.779125 4.208351 5.396018 4.369132 17 C 3.501713 3.246592 3.741777 3.624463 4.461050 18 H 4.435488 4.208419 4.779068 4.369324 5.395923 19 H 2.734437 2.484341 3.363288 2.675669 4.148002 20 C 4.588159 3.916994 4.316707 4.552032 5.210958 21 C 4.587977 4.316884 3.916506 5.211335 4.551275 22 H 5.383585 5.111147 4.529504 6.067199 5.084265 23 H 5.383876 4.530137 5.111023 5.085229 6.066854 6 7 8 9 10 6 C 0.000000 7 H 1.101843 0.000000 8 C 3.025847 3.450157 0.000000 9 H 2.970769 3.170516 1.090420 0.000000 10 C 3.600117 4.322431 1.350148 2.216298 0.000000 11 H 4.073907 4.888640 2.216297 2.757447 1.090419 12 C 2.817594 3.919289 3.600014 4.073576 3.026031 13 H 3.919289 5.020868 4.322388 4.888321 3.450368 14 C 1.482586 2.191440 3.384720 3.768123 3.675778 15 H 2.127361 2.504395 3.092927 3.615164 3.552054 16 H 2.117659 2.508883 4.470612 4.771857 4.799126 17 C 2.546776 3.527535 3.675671 4.288846 3.384684 18 H 3.292336 4.197452 4.799022 5.384081 4.470546 19 H 3.300396 4.197378 3.551839 4.392962 3.092607 20 C 2.425873 3.439739 3.351094 3.466030 3.045644 21 C 1.343202 2.135456 3.045353 2.831972 3.351280 22 H 2.138798 2.497908 3.491368 2.937485 3.939350 23 H 3.393688 4.314066 3.939185 3.927222 3.491757 11 12 13 14 15 11 H 0.000000 12 C 2.970949 0.000000 13 H 3.170610 1.101842 0.000000 14 C 4.289027 2.546775 3.527535 0.000000 15 H 4.393213 3.300502 4.197502 1.127236 0.000000 16 H 5.384235 3.292227 4.197328 1.125559 1.800907 17 C 3.768059 1.482586 2.191440 1.521867 2.170214 18 H 4.771767 2.117668 2.508822 2.167762 2.887840 19 H 3.614727 2.127355 2.504457 2.170217 2.259839 20 C 2.832470 1.343202 2.135454 2.898190 3.701641 21 C 3.466512 2.425873 3.439737 2.489060 3.229403 22 H 3.927769 3.393689 4.314064 3.496473 4.154449 23 H 2.938147 2.138798 2.497906 3.996905 4.777890 16 17 18 19 20 16 H 0.000000 17 C 2.167767 0.000000 18 H 2.255335 1.125558 0.000000 19 H 2.887957 1.127236 1.800905 0.000000 20 C 3.670513 2.489060 3.194845 3.229334 0.000000 21 C 3.194768 2.898192 3.670644 3.701521 1.448281 22 H 4.111484 3.996909 4.739468 4.777746 2.186068 23 H 4.739309 3.496474 4.111550 4.154392 1.100123 21 22 23 21 C 0.000000 22 H 1.100123 0.000000 23 H 2.186068 2.464040 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): 1.1362713 0.7643394 0.6207246 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 458.2744402906 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.869376980251E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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 8 0.000430414 -0.000000012 0.000026793 2 6 0.001078181 0.000003977 -0.000620798 3 6 0.001078116 -0.000003717 -0.000620748 4 8 0.000636631 0.000033054 -0.000152194 5 8 0.000637817 -0.000032932 -0.000153146 6 6 -0.001936583 0.000017281 0.001127396 7 1 -0.000234854 -0.000010571 0.000136532 8 6 0.002489090 0.000003213 -0.001826800 9 1 0.000283362 -0.000004557 -0.000207144 10 6 0.002489628 -0.000002345 -0.001827307 11 1 0.000283510 0.000004682 -0.000207245 12 6 -0.001936418 -0.000017711 0.001127310 13 1 -0.000234825 0.000010530 0.000136522 14 6 -0.001462657 0.000003941 0.000862747 15 1 -0.000122588 -0.000010132 0.000002256 16 1 -0.000061690 0.000003993 0.000095286 17 6 -0.001462497 -0.000004352 0.000862613 18 1 -0.000061656 -0.000004047 0.000095262 19 1 -0.000122583 0.000010129 0.000002231 20 6 -0.000843225 -0.000009868 0.000541090 21 6 -0.000843228 0.000009477 0.000541132 22 1 -0.000041969 -0.000001841 0.000029109 23 1 -0.000041976 0.000001811 0.000029106 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489628 RMS 0.000775394 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 = 0.003122939 at pt 71 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 6.63202 # 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 8 0 2.044552 0.000293 0.315376 2 6 0 1.500415 -1.136949 -0.316783 3 6 0 1.499917 1.137266 -0.316837 4 8 0 1.848648 -2.222480 0.110197 5 8 0 1.847657 2.222970 0.110105 6 6 0 -1.807221 1.408714 0.369259 7 1 0 -1.791123 2.510399 0.376491 8 6 0 0.575736 0.674935 -1.398721 9 1 0 0.019679 1.378533 -2.019008 10 6 0 0.576024 -0.675077 -1.398681 11 1 0 0.020269 -1.378948 -2.018926 12 6 0 -1.807255 -1.409059 0.369107 13 1 0 -1.791216 -2.510745 0.376237 14 6 0 -1.160721 0.760688 1.535449 15 1 0 -0.097353 1.129183 1.601956 16 1 0 -1.678493 1.127698 2.464898 17 6 0 -1.160646 -0.761174 1.535316 18 1 0 -1.678233 -1.128394 2.464783 19 1 0 -0.097232 -1.129580 1.601592 20 6 0 -2.393693 -0.724269 -0.626419 21 6 0 -2.393651 0.724046 -0.626356 22 1 0 -2.888437 1.231869 -1.467521 23 1 0 -2.888548 -1.231990 -1.467606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410330 0.000000 3 C 1.410329 2.274216 0.000000 4 O 2.240803 1.217356 3.404683 0.000000 5 O 2.240803 3.404683 1.217356 4.445451 0.000000 6 C 4.101550 4.229836 3.388448 5.159270 3.753439 7 H 4.584405 4.961653 3.632788 5.976537 3.659822 8 C 2.355990 2.304029 1.496106 3.506017 2.508137 9 H 3.383637 3.379024 2.268633 4.565735 2.930477 10 C 2.355990 1.496105 2.304030 2.508135 3.506018 11 H 3.383636 2.268632 3.379024 2.930475 4.565736 12 C 4.101899 3.388978 4.229856 3.754240 5.159176 13 H 4.584990 3.633515 4.961844 3.660941 5.976645 14 C 3.512913 3.756785 3.263706 4.470675 3.635961 15 H 2.741795 3.371910 2.496619 4.152820 2.684223 16 H 4.444384 4.792894 4.223794 5.404538 4.379315 17 C 3.513030 3.263851 3.756746 3.636238 4.470596 18 H 4.444437 4.223859 4.792835 4.379497 5.404447 19 H 2.741935 2.496536 3.371921 2.684239 4.152917 20 C 4.594561 3.928137 4.326818 4.559024 5.217062 21 C 4.594379 4.326995 3.927649 5.217435 4.558271 22 H 5.387938 5.118351 4.537695 6.071383 5.089378 23 H 5.388229 4.538328 5.118229 5.090340 6.071042 6 7 8 9 10 6 C 0.000000 7 H 1.101826 0.000000 8 C 3.056578 3.481713 0.000000 9 H 3.007041 3.209133 1.090415 0.000000 10 C 3.625969 4.347629 1.350012 2.216222 0.000000 11 H 4.100514 4.913877 2.216221 2.757482 1.090414 12 C 2.817773 3.919498 3.625865 4.100177 3.056767 13 H 3.919498 5.021144 4.347585 4.913555 3.481930 14 C 1.482532 2.191366 3.410571 3.795951 3.699571 15 H 2.126342 2.505670 3.108610 3.631426 3.565475 16 H 2.118311 2.507188 4.496008 4.801262 4.822871 17 C 2.546795 3.527544 3.699460 4.313320 3.410538 18 H 3.293141 4.196966 4.822763 5.410358 4.495945 19 H 3.299340 4.197570 3.565255 4.406024 3.108293 20 C 2.425890 3.439767 3.372200 3.490766 3.068880 21 C 1.343101 2.135369 3.068585 2.862166 3.372387 22 H 2.138706 2.497822 3.509331 2.963577 3.955208 23 H 3.393620 4.313989 3.955043 3.946727 3.509723 11 12 13 14 15 11 H 0.000000 12 C 3.007234 0.000000 13 H 3.209244 1.101826 0.000000 14 C 4.313510 2.546794 3.527544 0.000000 15 H 4.406285 3.299447 4.197694 1.127370 0.000000 16 H 5.410522 3.293031 4.196842 1.125459 1.801298 17 C 3.795898 1.482532 2.191365 1.521862 2.169904 18 H 4.801181 2.118319 2.507127 2.167973 2.887958 19 H 3.630998 2.126336 2.505733 2.169907 2.258763 20 C 2.862673 1.343101 2.135367 2.898101 3.697853 21 C 3.491253 2.425890 3.439766 2.488948 3.225290 22 H 3.947275 3.393620 4.313988 3.496405 4.149986 23 H 2.964248 2.138706 2.497820 3.996810 4.773690 16 17 18 19 20 16 H 0.000000 17 C 2.167977 0.000000 18 H 2.256092 1.125458 0.000000 19 H 2.888077 1.127371 1.801295 0.000000 20 C 3.673899 2.488948 3.198551 3.225220 0.000000 21 C 3.198474 2.898104 3.674030 3.697732 1.448315 22 H 4.115669 3.996813 4.743253 4.773544 2.186024 23 H 4.743094 3.496405 4.115735 4.149928 1.100116 21 22 23 21 C 0.000000 22 H 1.100116 0.000000 23 H 2.186023 2.463858 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): 1.1337489 0.7586233 0.6177084 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 457.6959167999 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= -0.000253 0.000000 0.000080 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) = -0.874419281329E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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 8 0.000358082 -0.000000024 0.000060072 2 6 0.001007141 0.000004639 -0.000571866 3 6 0.001007104 -0.000004408 -0.000571838 4 8 0.000595437 0.000030351 -0.000143469 5 8 0.000596473 -0.000030250 -0.000144294 6 6 -0.001759899 0.000011445 0.001017488 7 1 -0.000206495 -0.000008509 0.000119043 8 6 0.002377450 0.000004964 -0.001720730 9 1 0.000276187 -0.000005439 -0.000196671 10 6 0.002377893 -0.000004152 -0.001721137 11 1 0.000276308 0.000005559 -0.000196746 12 6 -0.001759756 -0.000011837 0.001017429 13 1 -0.000206472 0.000008473 0.000119038 14 6 -0.001353298 0.000003177 0.000788341 15 1 -0.000113900 -0.000008493 0.000007118 16 1 -0.000062079 0.000003408 0.000085492 17 6 -0.001353118 -0.000003542 0.000788212 18 1 -0.000062039 -0.000003458 0.000085472 19 1 -0.000113891 0.000008495 0.000007088 20 6 -0.000888326 -0.000006272 0.000552317 21 6 -0.000888320 0.000005903 0.000552339 22 1 -0.000052236 -0.000001495 0.000033651 23 1 -0.000052244 0.000001466 0.000033651 ------------------------------------------------------------------- Cartesian Forces: Max 0.002377893 RMS 0.000727875 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 = 0.003067982 at pt 71 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 6.89732 # 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 8 0 2.046225 0.000293 0.315858 2 6 0 1.506822 -1.136918 -0.320326 3 6 0 1.506324 1.137237 -0.320381 4 8 0 1.851499 -2.222407 0.109553 5 8 0 1.850512 2.222897 0.109458 6 6 0 -1.818203 1.408773 0.375640 7 1 0 -1.806190 2.510475 0.385225 8 6 0 0.590918 0.674877 -1.409787 9 1 0 0.040080 1.378583 -2.034580 10 6 0 0.591208 -0.675013 -1.409749 11 1 0 0.040677 -1.378990 -2.034506 12 6 0 -1.818235 -1.409120 0.375488 13 1 0 -1.806282 -2.510824 0.384970 14 6 0 -1.169254 0.760684 1.540370 15 1 0 -0.105330 1.128703 1.602483 16 1 0 -1.683541 1.128029 2.471513 17 6 0 -1.169177 -0.761173 1.540235 18 1 0 -1.683278 -1.128729 2.471398 19 1 0 -0.105208 -1.129101 1.602116 20 6 0 -2.399662 -0.724281 -0.622822 21 6 0 -2.399620 0.724055 -0.622759 22 1 0 -2.892957 1.231784 -1.464822 23 1 0 -2.893069 -1.231907 -1.464907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410296 0.000000 3 C 1.410295 2.274154 0.000000 4 O 2.240731 1.217327 3.404584 0.000000 5 O 2.240731 3.404584 1.217327 4.445304 0.000000 6 C 4.113537 4.245079 3.407441 5.169427 3.767376 7 H 4.598579 4.977683 3.654643 5.987893 3.678345 8 C 2.356020 2.303997 1.496179 3.505954 2.508196 9 H 3.383616 3.379015 2.268612 4.565706 2.930432 10 C 2.356020 1.496177 2.303998 2.508194 3.505955 11 H 3.383616 2.268610 3.379015 2.930429 4.565707 12 C 4.113886 3.407970 4.245099 3.768170 5.169336 13 H 4.599162 3.655368 4.977873 3.679456 5.988001 14 C 3.523766 3.771533 3.280686 4.480069 3.647542 15 H 2.749164 3.380720 2.508965 4.157879 2.692898 16 H 4.453066 4.806534 4.239103 5.413020 4.389485 17 C 3.523882 3.280830 3.771493 3.647813 4.479991 18 H 4.453115 4.239166 4.806474 4.389657 5.412932 19 H 2.749300 2.508881 3.380727 2.692910 4.157975 20 C 4.601308 3.939847 4.337447 4.566522 5.223607 21 C 4.601127 4.337623 3.939359 5.223976 4.565774 22 H 5.392857 5.126273 4.546687 6.076179 5.095210 23 H 5.393149 4.547321 5.126152 5.096169 6.075842 6 7 8 9 10 6 C 0.000000 7 H 1.101809 0.000000 8 C 3.087105 3.512494 0.000000 9 H 3.043565 3.247360 1.090409 0.000000 10 C 3.651717 4.372274 1.349890 2.216171 0.000000 11 H 4.127452 4.939024 2.216170 2.757573 1.090408 12 C 2.817893 3.919626 3.651612 4.127112 3.087297 13 H 3.919626 5.021299 4.372231 4.938700 3.512716 14 C 1.482481 2.191305 3.436421 3.824207 3.723393 15 H 2.125444 2.506778 3.124818 3.648535 3.579399 16 H 2.118876 2.505754 4.521394 4.830996 4.846611 17 C 2.546798 3.527537 3.723279 4.338221 3.436392 18 H 3.293831 4.196550 4.846499 5.436949 4.521332 19 H 3.298393 4.197699 3.579174 4.419858 3.124503 20 C 2.425890 3.439770 3.394190 3.516737 3.093055 21 C 1.343014 2.135296 3.092757 2.893748 3.394377 22 H 2.138627 2.497756 3.528535 2.991468 3.972193 23 H 3.393544 4.313898 3.972030 3.967688 3.528932 11 12 13 14 15 11 H 0.000000 12 C 3.043770 0.000000 13 H 3.247487 1.101809 0.000000 14 C 4.338419 2.546797 3.527537 0.000000 15 H 4.420128 3.298501 4.197825 1.127488 0.000000 16 H 5.437121 3.293720 4.196424 1.125372 1.801656 17 C 3.824163 1.482481 2.191305 1.521857 2.169626 18 H 4.830924 2.118884 2.505693 2.168159 2.888068 19 H 3.648116 2.125439 2.506842 2.169629 2.257804 20 C 2.894262 1.343014 2.135294 2.898004 3.694522 21 C 3.517226 2.425890 3.439768 2.488829 3.221678 22 H 3.968236 3.393545 4.313897 3.496322 4.146064 23 H 2.992147 2.138627 2.497754 3.996704 4.769994 16 17 18 19 20 16 H 0.000000 17 C 2.168163 0.000000 18 H 2.256758 1.125371 0.000000 19 H 2.888187 1.127489 1.801654 0.000000 20 C 3.676791 2.488830 3.201715 3.221607 0.000000 21 C 3.201638 2.898006 3.676923 3.694399 1.448336 22 H 4.119246 3.996707 4.746491 4.769846 2.185977 23 H 4.746331 3.496323 4.119312 4.146006 1.100109 21 22 23 21 C 0.000000 22 H 1.100110 0.000000 23 H 2.185976 2.463692 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): 1.1313115 0.7529500 0.6146735 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 457.1213400008 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= -0.000241 0.000000 0.000070 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) = -0.879158922306E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-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 8 0.000286851 -0.000000037 0.000092100 2 6 0.000941749 0.000005253 -0.000527723 3 6 0.000941735 -0.000005046 -0.000527720 4 8 0.000553159 0.000028037 -0.000132250 5 8 0.000554064 -0.000027958 -0.000132961 6 6 -0.001602869 0.000007566 0.000920392 7 1 -0.000181805 -0.000006616 0.000103996 8 6 0.002276817 0.000006474 -0.001624941 9 1 0.000269084 -0.000006397 -0.000186464 10 6 0.002277173 -0.000005708 -0.001625261 11 1 0.000269176 0.000006513 -0.000186516 12 6 -0.001602745 -0.000007923 0.000920357 13 1 -0.000181785 0.000006584 0.000103993 14 6 -0.001246360 0.000002572 0.000717077 15 1 -0.000105295 -0.000007078 0.000010148 16 1 -0.000060808 0.000002839 0.000076721 17 6 -0.001246171 -0.000002892 0.000716954 18 1 -0.000060762 -0.000002886 0.000076704 19 1 -0.000105283 0.000007083 0.000010114 20 6 -0.000926498 -0.000003376 0.000560036 21 6 -0.000926498 0.000003024 0.000560046 22 1 -0.000061461 -0.000001196 0.000037596 23 1 -0.000061467 0.000001167 0.000037598 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277173 RMS 0.000685121 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 = 0.003144001 at pt 71 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 7.16262 # 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 8 0 2.047641 0.000293 0.316540 2 6 0 1.513187 -1.136887 -0.323790 3 6 0 1.512689 1.137208 -0.323845 4 8 0 1.854301 -2.222340 0.108934 5 8 0 1.853318 2.222831 0.108835 6 6 0 -1.828835 1.408810 0.381755 7 1 0 -1.820289 2.510509 0.393320 8 6 0 0.606350 0.674824 -1.420890 9 1 0 0.061092 1.378654 -2.050410 10 6 0 0.606642 -0.674955 -1.420854 11 1 0 0.061696 -1.379054 -2.050341 12 6 0 -1.828867 -1.409159 0.381603 13 1 0 -1.820379 -2.510859 0.393065 14 6 0 -1.177572 0.760681 1.545109 15 1 0 -0.113169 1.128280 1.603228 16 1 0 -1.688694 1.128315 2.477790 17 6 0 -1.177494 -0.761171 1.544974 18 1 0 -1.688427 -1.129019 2.477673 19 1 0 -0.113045 -1.128677 1.602859 20 6 0 -2.406222 -0.724287 -0.618944 21 6 0 -2.406180 0.724059 -0.618881 22 1 0 -2.898440 1.231707 -1.461614 23 1 0 -2.898552 -1.231832 -1.461699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410263 0.000000 3 C 1.410263 2.274095 0.000000 4 O 2.240665 1.217300 3.404491 0.000000 5 O 2.240665 3.404491 1.217300 4.445171 0.000000 6 C 4.124953 4.259985 3.425991 5.179302 3.780921 7 H 4.611720 4.992975 3.675462 5.998612 3.695819 8 C 2.356050 2.303970 1.496247 3.505896 2.508249 9 H 3.383593 3.379014 2.268580 4.565690 2.930367 10 C 2.356050 1.496246 2.303971 2.508247 3.505897 11 H 3.383593 2.268578 3.379015 2.930364 4.565690 12 C 4.125300 3.426519 4.260004 3.781711 5.179213 13 H 4.612301 3.676186 4.993165 3.696924 5.998722 14 C 3.534059 3.785991 3.297311 4.489239 3.658834 15 H 2.756270 3.389604 2.521330 4.162993 2.701541 16 H 4.461349 4.819962 4.254184 5.421364 4.399518 17 C 3.534172 3.297454 3.785949 3.659099 4.489164 18 H 4.461395 4.254243 4.819899 4.399682 5.421278 19 H 2.756403 2.521245 3.389606 2.701548 4.163088 20 C 4.608367 3.952103 4.348575 4.574498 5.230569 21 C 4.608185 4.348750 3.951616 5.230935 4.573753 22 H 5.398326 5.134913 4.556479 6.081580 5.101749 23 H 5.398619 4.557114 5.134793 5.102706 6.081245 6 7 8 9 10 6 C 0.000000 7 H 1.101793 0.000000 8 C 3.117433 3.542551 0.000000 9 H 3.080285 3.285195 1.090402 0.000000 10 C 3.677366 4.396408 1.349780 2.216140 0.000000 11 H 4.154682 4.964076 2.216140 2.757708 1.090402 12 C 2.817969 3.919695 3.677261 4.154339 3.117629 13 H 3.919695 5.021368 4.396365 4.963750 3.542778 14 C 1.482433 2.191256 3.462210 3.852783 3.747186 15 H 2.124665 2.507726 3.141436 3.666350 3.593725 16 H 2.119358 2.504554 4.546711 4.860968 4.870295 17 C 2.546790 3.527518 3.747069 4.363454 3.462182 18 H 3.294414 4.196198 4.870179 5.463769 4.546650 19 H 3.297555 4.197778 3.593494 4.434344 3.141122 20 C 2.425877 3.439753 3.417049 3.543881 3.118148 21 C 1.342939 2.135234 3.117848 2.926636 3.417235 22 H 2.138558 2.497704 3.548990 3.021110 3.990316 23 H 3.393465 4.313799 3.990155 3.990077 3.549390 11 12 13 14 15 11 H 0.000000 12 C 3.080500 0.000000 13 H 3.285335 1.101792 0.000000 14 C 4.363658 2.546790 3.527517 0.000000 15 H 4.434622 3.297664 4.197904 1.127591 0.000000 16 H 5.463949 3.294302 4.196071 1.125297 1.801981 17 C 3.852747 1.482433 2.191256 1.521852 2.169380 18 H 4.860901 2.119366 2.504493 2.168320 2.888164 19 H 3.665936 2.124660 2.507791 2.169383 2.256958 20 C 2.927155 1.342938 2.135232 2.897902 3.691632 21 C 3.544372 2.425877 3.439752 2.488709 3.218550 22 H 3.990624 3.393466 4.313798 3.496232 4.142667 23 H 3.021794 2.138558 2.497702 3.996595 4.766788 16 17 18 19 20 16 H 0.000000 17 C 2.168325 0.000000 18 H 2.257334 1.125297 0.000000 19 H 2.888284 1.127591 1.801978 0.000000 20 C 3.679231 2.488709 3.204384 3.218478 0.000000 21 C 3.204307 2.897904 3.679363 3.691507 1.448346 22 H 4.122267 3.996597 4.749226 4.766637 2.185928 23 H 4.749065 3.496232 4.122332 4.142608 1.100103 21 22 23 21 C 0.000000 22 H 1.100103 0.000000 23 H 2.185928 2.463539 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): 1.1289594 0.7473340 0.6116292 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 456.5521861480 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.883627343528E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 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 8 0.000218154 -0.000000050 0.000121505 2 6 0.000881601 0.000005817 -0.000487978 3 6 0.000881614 -0.000005630 -0.000488005 4 8 0.000510532 0.000026139 -0.000119409 5 8 0.000511322 -0.000026083 -0.000120017 6 6 -0.001464193 0.000005025 0.000834976 7 1 -0.000160511 -0.000004987 0.000091145 8 6 0.002185778 0.000007774 -0.001538012 9 1 0.000262086 -0.000007382 -0.000176592 10 6 0.002186040 -0.000007047 -0.001538242 11 1 0.000262153 0.000007492 -0.000176626 12 6 -0.001464072 -0.000005351 0.000834955 13 1 -0.000160494 0.000004958 0.000091145 14 6 -0.001143243 0.000002115 0.000649575 15 1 -0.000096919 -0.000005880 0.000011609 16 1 -0.000058204 0.000002306 0.000068904 17 6 -0.001143041 -0.000002393 0.000649456 18 1 -0.000058156 -0.000002350 0.000068889 19 1 -0.000096905 0.000005888 0.000011574 20 6 -0.000957252 -0.000001164 0.000564596 21 6 -0.000957256 0.000000829 0.000564594 22 1 -0.000069514 -0.000000946 0.000040977 23 1 -0.000069520 0.000000918 0.000040981 ------------------------------------------------------------------- Cartesian Forces: Max 0.002186040 RMS 0.000646722 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 = 0.003340049 at pt 71 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 7.42792 # 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 8 0 2.048778 0.000293 0.317425 2 6 0 1.519498 -1.136857 -0.327174 3 6 0 1.519000 1.137180 -0.327228 4 8 0 1.857030 -2.222281 0.108354 5 8 0 1.856052 2.222771 0.108252 6 6 0 -1.839131 1.408831 0.387616 7 1 0 -1.833487 2.510513 0.400829 8 6 0 0.622024 0.674777 -1.432022 9 1 0 0.082667 1.378741 -2.066444 10 6 0 0.622318 -0.674903 -1.431987 11 1 0 0.083276 -1.379134 -2.066379 12 6 0 -1.839162 -1.409182 0.387464 13 1 0 -1.833575 -2.510866 0.400574 14 6 0 -1.185626 0.760678 1.549642 15 1 0 -0.120811 1.127911 1.604095 16 1 0 -1.693835 1.128559 2.483740 17 6 0 -1.185547 -0.761170 1.549506 18 1 0 -1.693564 -1.129266 2.483622 19 1 0 -0.120686 -1.128306 1.603723 20 6 0 -2.413348 -0.724289 -0.614803 21 6 0 -2.413306 0.724058 -0.614740 22 1 0 -2.904866 1.231635 -1.457916 23 1 0 -2.904979 -1.231763 -1.458000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410232 0.000000 3 C 1.410232 2.274037 0.000000 4 O 2.240605 1.217274 3.404404 0.000000 5 O 2.240604 3.404404 1.217274 4.445052 0.000000 6 C 4.135788 4.274557 3.444102 5.188888 3.794063 7 H 4.623867 5.007575 3.695305 6.008726 3.712289 8 C 2.356081 2.303946 1.496312 3.505844 2.508297 9 H 3.383570 3.379021 2.268541 4.565684 2.930287 10 C 2.356081 1.496311 2.303947 2.508295 3.505845 11 H 3.383569 2.268539 3.379021 2.930284 4.565685 12 C 4.136134 3.444628 4.274576 3.794847 5.188800 13 H 4.624446 3.696027 5.007764 3.713387 6.008837 14 C 3.543714 3.800101 3.313517 4.498123 3.669758 15 H 2.762998 3.398468 2.533590 4.168079 2.710028 16 H 4.469122 4.833100 4.268949 5.429477 4.409301 17 C 3.543826 3.313658 3.800057 3.670018 4.498048 18 H 4.469165 4.269004 4.833035 4.409456 5.429393 19 H 2.763127 2.533503 3.398466 2.710031 4.168170 20 C 4.615695 3.964874 4.360176 4.582910 5.237915 21 C 4.615513 4.360350 3.964387 5.238277 4.582169 22 H 5.404316 5.144253 4.567053 6.087561 5.108970 23 H 5.404609 4.567687 5.144135 5.109923 6.087229 6 7 8 9 10 6 C 0.000000 7 H 1.101776 0.000000 8 C 3.147571 3.571947 0.000000 9 H 3.117150 3.322648 1.090396 0.000000 10 C 3.702922 4.420076 1.349680 2.216126 0.000000 11 H 4.182163 4.989033 2.216125 2.757876 1.090395 12 C 2.818013 3.919723 3.702817 4.181819 3.147769 13 H 3.919722 5.021380 4.420034 4.988708 3.572178 14 C 1.482388 2.191214 3.487879 3.881578 3.770897 15 H 2.123996 2.508525 3.158345 3.684723 3.608348 16 H 2.119764 2.503561 4.571905 4.891086 4.893869 17 C 2.546775 3.527492 3.770778 4.388927 3.487853 18 H 3.294900 4.195903 4.893750 5.490738 4.571844 19 H 3.296821 4.197815 3.608112 4.449356 3.158032 20 C 2.425854 3.439723 3.440744 3.572127 3.144122 21 C 1.342873 2.135180 3.143821 2.960733 3.440930 22 H 2.138499 2.497662 3.570675 3.052426 4.009563 23 H 3.393386 4.313696 4.009404 4.013847 3.571078 11 12 13 14 15 11 H 0.000000 12 C 3.117373 0.000000 13 H 3.322799 1.101776 0.000000 14 C 4.389136 2.546774 3.527491 0.000000 15 H 4.449641 3.296932 4.197942 1.127677 0.000000 16 H 5.490922 3.294787 4.195774 1.125234 1.802270 17 C 3.881547 1.482388 2.191214 1.521848 2.169163 18 H 4.891023 2.119772 2.503500 2.168457 2.888246 19 H 3.684313 2.123991 2.508591 2.169166 2.256217 20 C 2.961255 1.342873 2.135178 2.897801 3.689157 21 C 3.572617 2.425854 3.439722 2.488591 3.215876 22 H 4.014391 3.393386 4.313695 3.496139 4.139762 23 H 3.053115 2.138499 2.497660 3.996486 4.764040 16 17 18 19 20 16 H 0.000000 17 C 2.168462 0.000000 18 H 2.257825 1.125233 0.000000 19 H 2.888368 1.127678 1.802268 0.000000 20 C 3.681265 2.488592 3.206608 3.215803 0.000000 21 C 3.206530 2.897802 3.681398 3.689030 1.448347 22 H 4.124787 3.996488 4.751508 4.763887 2.185880 23 H 4.751347 3.496140 4.124853 4.139702 1.100096 21 22 23 21 C 0.000000 22 H 1.100096 0.000000 23 H 2.185879 2.463399 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): 1.1266923 0.7417885 0.6085848 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 455.9898413110 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.887852656090E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=4.53D-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=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 8 0.000153092 -0.000000063 0.000147352 2 6 0.000826241 0.000006315 -0.000452266 3 6 0.000826298 -0.000006148 -0.000452320 4 8 0.000468163 0.000024663 -0.000105688 5 8 0.000468843 -0.000024627 -0.000106211 6 6 -0.001342237 0.000003350 0.000760019 7 1 -0.000142285 -0.000003658 0.000080236 8 6 0.002102855 0.000008879 -0.001458541 9 1 0.000255197 -0.000008347 -0.000167090 10 6 0.002103036 -0.000008183 -0.001458694 11 1 0.000255240 0.000008452 -0.000167108 12 6 -0.001342119 -0.000003647 0.000760010 13 1 -0.000142269 0.000003632 0.000080237 14 6 -0.001044979 0.000001782 0.000586240 15 1 -0.000088884 -0.000004879 0.000011783 16 1 -0.000054586 0.000001821 0.000061962 17 6 -0.001044772 -0.000002023 0.000586125 18 1 -0.000054536 -0.000001861 0.000061948 19 1 -0.000088869 0.000004890 0.000011747 20 6 -0.000980375 0.000000403 0.000566301 21 6 -0.000980393 -0.000000724 0.000566294 22 1 -0.000076329 -0.000000751 0.000043829 23 1 -0.000076332 0.000000723 0.000043833 ------------------------------------------------------------------- Cartesian Forces: Max 0.002103036 RMS 0.000612195 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 = 0.003627212 at pt 72 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 7.69322 # 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 8 0 2.049620 0.000292 0.318510 2 6 0 1.525746 -1.136829 -0.330476 3 6 0 1.525249 1.137153 -0.330531 4 8 0 1.859664 -2.222227 0.107825 5 8 0 1.858689 2.222718 0.107720 6 6 0 -1.849109 1.408840 0.393239 7 1 0 -1.845862 2.510499 0.407808 8 6 0 0.637931 0.674735 -1.443173 9 1 0 0.104753 1.378840 -2.082633 10 6 0 0.638226 -0.674855 -1.443139 11 1 0 0.105365 -1.379225 -2.082570 12 6 0 -1.849140 -1.409194 0.393087 13 1 0 -1.845949 -2.510855 0.407553 14 6 0 -1.193377 0.760674 1.553949 15 1 0 -0.128207 1.127589 1.604992 16 1 0 -1.698861 1.128762 2.489380 17 6 0 -1.193296 -0.761169 1.553812 18 1 0 -1.698585 -1.129473 2.489262 19 1 0 -0.128080 -1.127984 1.604616 20 6 0 -2.421006 -0.724287 -0.610419 21 6 0 -2.420964 0.724054 -0.610357 22 1 0 -2.912198 1.231570 -1.453751 23 1 0 -2.912311 -1.231701 -1.453835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410203 0.000000 3 C 1.410203 2.273982 0.000000 4 O 2.240550 1.217250 3.404324 0.000000 5 O 2.240549 3.404324 1.217250 4.444945 0.000000 6 C 4.146044 4.288805 3.461784 5.198183 3.806795 7 H 4.635072 5.021535 3.714244 6.018273 3.727810 8 C 2.356113 2.303926 1.496374 3.505797 2.508340 9 H 3.383546 3.379033 2.268497 4.565687 2.930199 10 C 2.356112 1.496372 2.303927 2.508338 3.505799 11 H 3.383546 2.268495 3.379033 2.930196 4.565688 12 C 4.146389 3.462308 4.288823 3.807575 5.198097 13 H 4.635649 3.714964 5.021723 3.728902 6.018384 14 C 3.552678 3.813818 3.329254 4.506666 3.680253 15 H 2.769254 3.407226 2.545635 4.173058 2.718251 16 H 4.476297 4.845883 4.283323 5.437282 4.418734 17 C 3.552788 3.329392 3.813773 3.680508 4.506593 18 H 4.476335 4.283374 4.845816 4.418879 5.437199 19 H 2.769378 2.545545 3.407218 2.718249 4.173146 20 C 4.623249 3.978117 4.372211 4.591714 5.245604 21 C 4.623067 4.372384 3.977631 5.245964 4.590976 22 H 5.410785 5.154261 4.578370 6.094088 5.116828 23 H 5.411079 4.579005 5.154145 5.117780 6.093759 6 7 8 9 10 6 C 0.000000 7 H 1.101761 0.000000 8 C 3.177528 3.600748 0.000000 9 H 3.154112 3.359739 1.090390 0.000000 10 C 3.728392 4.443330 1.349590 2.216124 0.000000 11 H 4.209858 5.013903 2.216124 2.758064 1.090389 12 C 2.818034 3.919723 3.728288 4.209515 3.177729 13 H 3.919722 5.021354 4.443290 5.013580 3.600983 14 C 1.482346 2.191179 3.513376 3.910498 3.794476 15 H 2.123429 2.509189 3.175429 3.703508 3.623165 16 H 2.120100 2.502749 4.596924 4.921267 4.917287 17 C 2.546754 3.527461 3.794355 4.414555 3.513351 18 H 3.295300 4.195658 4.917166 5.517779 4.596862 19 H 3.296187 4.197819 3.622925 4.464771 3.175116 20 C 2.425826 3.439684 3.465233 3.601391 3.170925 21 C 1.342816 2.135132 3.170623 2.995929 3.465417 22 H 2.138447 2.497626 3.593549 3.085316 4.029898 23 H 3.393307 4.313593 4.029743 4.038933 3.593953 11 12 13 14 15 11 H 0.000000 12 C 3.154340 0.000000 13 H 3.359899 1.101760 0.000000 14 C 4.414767 2.546754 3.527460 0.000000 15 H 4.465062 3.296300 4.197948 1.127749 0.000000 16 H 5.517967 3.295186 4.195527 1.125182 1.802525 17 C 3.910471 1.482346 2.191179 1.521843 2.168972 18 H 4.921205 2.120109 2.502687 2.168572 2.888313 19 H 3.703101 2.123424 2.509256 2.168976 2.255573 20 C 2.996451 1.342815 2.135130 2.897702 3.687061 21 C 3.601879 2.425826 3.439683 2.488479 3.213618 22 H 4.039474 3.393308 4.313593 3.496048 4.137309 23 H 3.086007 2.138447 2.497624 3.996380 4.761712 16 17 18 19 20 16 H 0.000000 17 C 2.168576 0.000000 18 H 2.258236 1.125181 0.000000 19 H 2.888436 1.127750 1.802523 0.000000 20 C 3.682940 2.488479 3.208441 3.213544 0.000000 21 C 3.208363 2.897703 3.683074 3.686932 1.448342 22 H 4.126869 3.996382 4.753392 4.761556 2.185831 23 H 4.753230 3.496048 4.126935 4.137248 1.100090 21 22 23 21 C 0.000000 22 H 1.100090 0.000000 23 H 2.185830 2.463271 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): 1.1245098 0.7363246 0.6055483 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 455.4355363954 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= -0.000198 0.000000 0.000039 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) = -0.891859293084E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=1.99D-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 8 0.000092435 -0.000000076 0.000169034 2 6 0.000775241 0.000006774 -0.000420141 3 6 0.000775311 -0.000006621 -0.000420208 4 8 0.000426495 0.000023562 -0.000091747 5 8 0.000427102 -0.000023545 -0.000092204 6 6 -0.001235158 0.000002202 0.000694270 7 1 -0.000126774 -0.000002624 0.000071006 8 6 0.002026564 0.000009821 -0.001385200 9 1 0.000248383 -0.000009255 -0.000157958 10 6 0.002026663 -0.000009153 -0.001385280 11 1 0.000248404 0.000009354 -0.000157965 12 6 -0.001235035 -0.000002473 0.000694269 13 1 -0.000126757 0.000002601 0.000071009 14 6 -0.000952254 0.000001557 0.000527280 15 1 -0.000081266 -0.000004058 0.000010949 16 1 -0.000050245 0.000001389 0.000055808 17 6 -0.000952045 -0.000001764 0.000527171 18 1 -0.000050195 -0.000001426 0.000055796 19 1 -0.000081250 0.000004072 0.000010913 20 6 -0.000995902 0.000001405 0.000565407 21 6 -0.000995936 -0.000001713 0.000565402 22 1 -0.000081892 -0.000000606 0.000046193 23 1 -0.000081891 0.000000577 0.000046198 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026663 RMS 0.000581008 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 = 0.003973034 at pt 72 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 7.95852 # 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 8 0 2.050159 0.000292 0.319785 2 6 0 1.531923 -1.136803 -0.333700 3 6 0 1.531426 1.137128 -0.333755 4 8 0 1.862185 -2.222179 0.107355 5 8 0 1.861213 2.222669 0.107247 6 6 0 -1.858793 1.408841 0.398643 7 1 0 -1.857500 2.510475 0.414315 8 6 0 0.654056 0.674697 -1.454330 9 1 0 0.127300 1.378944 -2.098926 10 6 0 0.654351 -0.674812 -1.454297 11 1 0 0.127913 -1.379321 -2.098864 12 6 0 -1.858822 -1.409198 0.398490 13 1 0 -1.857585 -2.510832 0.414061 14 6 0 -1.200797 0.760671 1.558018 15 1 0 -0.135320 1.127311 1.605834 16 1 0 -1.703681 1.128930 2.494731 17 6 0 -1.200715 -0.761167 1.557880 18 1 0 -1.703401 -1.129645 2.494612 19 1 0 -0.135191 -1.127704 1.605455 20 6 0 -2.429154 -0.724283 -0.605816 21 6 0 -2.429112 0.724048 -0.605753 22 1 0 -2.920382 1.231511 -1.449151 23 1 0 -2.920495 -1.231644 -1.449234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410176 0.000000 3 C 1.410176 2.273931 0.000000 4 O 2.240499 1.217227 3.404250 0.000000 5 O 2.240499 3.404250 1.217227 4.444848 0.000000 6 C 4.155736 4.302741 3.479055 5.207190 3.819119 7 H 4.645401 5.034912 3.732360 6.027295 3.742452 8 C 2.356144 2.303909 1.496432 3.505756 2.508380 9 H 3.383524 3.379049 2.268452 4.565696 2.930107 10 C 2.356144 1.496431 2.303910 2.508378 3.505757 11 H 3.383523 2.268450 3.379049 2.930104 4.565697 12 C 4.156079 3.479577 4.302760 3.819894 5.207105 13 H 4.645977 3.733077 5.035101 3.743538 6.027406 14 C 3.560916 3.827109 3.344484 4.514829 3.690269 15 H 2.774962 3.415802 2.557371 4.177864 2.726117 16 H 4.482804 4.858261 4.297246 5.444712 4.427732 17 C 3.561023 3.344620 3.827062 3.690519 4.514756 18 H 4.482839 4.297292 4.858192 4.427869 5.444630 19 H 2.775081 2.557278 3.415789 2.726112 4.177949 20 C 4.630982 3.991785 4.384640 4.600858 5.253593 21 C 4.630801 4.384812 3.991301 5.253951 4.600123 22 H 5.417686 5.164897 4.590383 6.101117 5.125273 23 H 5.417979 4.591017 5.164782 5.126222 6.100791 6 7 8 9 10 6 C 0.000000 7 H 1.101745 0.000000 8 C 3.207318 3.629025 0.000000 9 H 3.191130 3.396494 1.090384 0.000000 10 C 3.753783 4.466224 1.349509 2.216132 0.000000 11 H 4.237734 5.038694 2.216132 2.758265 1.090384 12 C 2.818039 3.919704 3.753681 4.237393 3.207520 13 H 3.919704 5.021306 4.466186 5.038375 3.629263 14 C 1.482307 2.191147 3.538660 3.939460 3.817883 15 H 2.122953 2.509733 3.192582 3.722571 3.638080 16 H 2.120377 2.502090 4.621724 4.951432 4.940508 17 C 2.546731 3.527428 3.817760 4.440262 3.538635 18 H 3.295626 4.195456 4.940384 5.544824 4.621661 19 H 3.295643 4.197798 3.637835 4.480471 3.192266 20 C 2.425793 3.439639 3.490459 3.631583 3.198495 21 C 1.342765 2.135088 3.198194 3.032111 3.490642 22 H 2.138401 2.497594 3.617551 3.119665 4.051273 23 H 3.393232 4.313493 4.051120 4.065257 3.617957 11 12 13 14 15 11 H 0.000000 12 C 3.191362 0.000000 13 H 3.396662 1.101745 0.000000 14 C 4.440476 2.546730 3.527427 0.000000 15 H 4.480768 3.295757 4.197928 1.127809 0.000000 16 H 5.545014 3.295510 4.195324 1.125139 1.802747 17 C 3.939435 1.482307 2.191148 1.521839 2.168805 18 H 4.951371 2.120385 2.502028 2.168666 2.888365 19 H 3.722165 2.122948 2.509801 2.168809 2.255016 20 C 3.032632 1.342765 2.135087 2.897608 3.685305 21 C 3.632068 2.425793 3.439638 2.488375 3.211732 22 H 4.065793 3.393233 4.313493 3.495959 4.135258 23 H 3.120355 2.138401 2.497592 3.996279 4.759759 16 17 18 19 20 16 H 0.000000 17 C 2.168671 0.000000 18 H 2.258575 1.125138 0.000000 19 H 2.888490 1.127809 1.802744 0.000000 20 C 3.684305 2.488374 3.209937 3.211656 0.000000 21 C 3.209858 2.897609 3.684441 3.685173 1.448331 22 H 4.128570 3.996281 4.754931 4.759601 2.185783 23 H 4.754767 3.495959 4.128638 4.135196 1.100084 21 22 23 21 C 0.000000 22 H 1.100084 0.000000 23 H 2.185783 2.463155 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): 1.1224109 0.7309512 0.6025271 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 454.8903005353 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.895667852690E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=1.97D-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 8 0.000036709 -0.000000083 0.000186298 2 6 0.000728062 0.000007150 -0.000391222 3 6 0.000728165 -0.000007015 -0.000391307 4 8 0.000385924 0.000022806 -0.000078079 5 8 0.000386465 -0.000022806 -0.000078480 6 6 -0.001140983 0.000001350 0.000636494 7 1 -0.000113604 -0.000001854 0.000063211 8 6 0.001955416 0.000010593 -0.001316733 9 1 0.000241599 -0.000010083 -0.000149166 10 6 0.001955462 -0.000009948 -0.001316766 11 1 0.000241601 0.000010176 -0.000149163 12 6 -0.001140842 -0.000001599 0.000636493 13 1 -0.000113586 0.000001833 0.000063214 14 6 -0.000865449 0.000001418 0.000472731 15 1 -0.000074116 -0.000003395 0.000009368 16 1 -0.000045438 0.000001016 0.000050350 17 6 -0.000865241 -0.000001594 0.000472626 18 1 -0.000045388 -0.000001050 0.000050339 19 1 -0.000074099 0.000003411 0.000009333 20 6 -0.001004083 0.000001939 0.000562138 21 6 -0.001004129 -0.000002235 0.000562130 22 1 -0.000086225 -0.000000509 0.000048094 23 1 -0.000086221 0.000000481 0.000048097 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955462 RMS 0.000552613 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 = 0.004352505 at pt 72 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 8.22383 # 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 8 0 2.050394 0.000291 0.321235 2 6 0 1.538022 -1.136778 -0.336847 3 6 0 1.537527 1.137105 -0.336903 4 8 0 1.864576 -2.222135 0.106950 5 8 0 1.863607 2.222626 0.106840 6 6 0 -1.868206 1.408837 0.403846 7 1 0 -1.868487 2.510444 0.420408 8 6 0 0.670386 0.674663 -1.465482 9 1 0 0.150257 1.379049 -2.115278 10 6 0 0.670681 -0.674773 -1.465448 11 1 0 0.150870 -1.379419 -2.115216 12 6 0 -1.868234 -1.409196 0.403694 13 1 0 -1.868570 -2.510803 0.420154 14 6 0 -1.207869 0.760668 1.561844 15 1 0 -0.142124 1.127071 1.606549 16 1 0 -1.708222 1.129067 2.499814 17 6 0 -1.207784 -0.761166 1.561705 18 1 0 -1.707936 -1.129785 2.499694 19 1 0 -0.141992 -1.127463 1.606167 20 6 0 -2.437746 -0.724277 -0.601015 21 6 0 -2.437705 0.724039 -0.600953 22 1 0 -2.929355 1.231456 -1.444149 23 1 0 -2.929467 -1.231593 -1.444232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410150 0.000000 3 C 1.410150 2.273883 0.000000 4 O 2.240452 1.217207 3.404183 0.000000 5 O 2.240452 3.404182 1.217207 4.444761 0.000000 6 C 4.164883 4.316384 3.495935 5.215915 3.831044 7 H 4.654925 5.047768 3.749734 6.035836 3.756287 8 C 2.356174 2.303895 1.496487 3.505720 2.508418 9 H 3.383503 3.379068 2.268407 4.565711 2.930016 10 C 2.356174 1.496486 2.303896 2.508416 3.505721 11 H 3.383502 2.268405 3.379068 2.930013 4.565712 12 C 4.165225 3.496454 4.316403 3.831814 5.215831 13 H 4.655498 3.750449 5.047956 3.757367 6.035947 14 C 3.568411 3.839954 3.359187 4.522582 3.699773 15 H 2.780072 3.424134 2.568722 4.182442 2.733556 16 H 4.488600 4.870195 4.310674 5.451719 4.436233 17 C 3.568516 3.359321 3.839906 3.700019 4.522509 18 H 4.488631 4.310715 4.870124 4.436361 5.451636 19 H 2.780186 2.568625 3.424116 2.733546 4.182523 20 C 4.638852 4.005830 4.397419 4.610290 5.261838 21 C 4.638672 4.397590 4.005348 5.262194 4.609557 22 H 5.424966 5.176110 4.603035 6.108598 5.134245 23 H 5.425259 4.603667 5.175996 5.135191 6.108274 6 7 8 9 10 6 C 0.000000 7 H 1.101731 0.000000 8 C 3.236950 3.656849 0.000000 9 H 3.228168 3.432941 1.090380 0.000000 10 C 3.779106 4.488812 1.349436 2.216147 0.000000 11 H 4.265761 5.063420 2.216146 2.758468 1.090380 12 C 2.818033 3.919675 3.779005 4.265423 3.237153 13 H 3.919674 5.021246 4.488777 5.063105 3.657089 14 C 1.482271 2.191119 3.563697 3.968391 3.841085 15 H 2.122557 2.510175 3.209707 3.741788 3.653007 16 H 2.120601 2.501562 4.646270 4.981517 4.963499 17 C 2.546705 3.527395 3.840962 4.465982 3.563671 18 H 3.295887 4.195292 4.963373 5.571813 4.646204 19 H 3.295179 4.197757 3.652758 4.496350 3.209390 20 C 2.425758 3.439590 3.516365 3.662613 3.226766 21 C 1.342720 2.135048 3.226465 3.069164 3.516545 22 H 2.138361 2.497564 3.642610 3.155346 4.073626 23 H 3.393160 4.313397 4.073476 4.092732 3.643016 11 12 13 14 15 11 H 0.000000 12 C 3.228402 0.000000 13 H 3.433115 1.101730 0.000000 14 C 4.466197 2.546704 3.527393 0.000000 15 H 4.496652 3.295295 4.197889 1.127857 0.000000 16 H 5.572004 3.295770 4.195158 1.125104 1.802939 17 C 3.968366 1.482271 2.191120 1.521834 2.168659 18 H 4.981454 2.120610 2.501500 2.168743 2.888404 19 H 3.741382 2.122552 2.510244 2.168662 2.254534 20 C 3.069683 1.342720 2.135046 2.897520 3.683845 21 C 3.663093 2.425758 3.439590 2.488278 3.210170 22 H 4.093262 3.393161 4.313397 3.495876 4.133559 23 H 3.156034 2.138361 2.497562 3.996185 4.758134 16 17 18 19 20 16 H 0.000000 17 C 2.168747 0.000000 18 H 2.258852 1.125103 0.000000 19 H 2.888530 1.127858 1.802936 0.000000 20 C 3.685408 2.488278 3.211146 3.210093 0.000000 21 C 3.211066 2.897520 3.685544 3.683711 1.448316 22 H 4.129951 3.996186 4.756177 4.757974 2.185737 23 H 4.756012 3.495876 4.130019 4.133496 1.100078 21 22 23 21 C 0.000000 22 H 1.100078 0.000000 23 H 2.185737 2.463049 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): 1.1203944 0.7256750 0.5995271 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 454.3549403981 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.899295148971E-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=2.79D-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=1.95D-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 8 -0.000013830 -0.000000091 0.000199086 2 6 0.000684247 0.000007467 -0.000365076 3 6 0.000684369 -0.000007340 -0.000365177 4 8 0.000346721 0.000022341 -0.000065082 5 8 0.000347218 -0.000022360 -0.000065438 6 6 -0.001057760 0.000000645 0.000585509 7 1 -0.000102408 -0.000001302 0.000056611 8 6 0.001888032 0.000011213 -0.001252024 9 1 0.000234786 -0.000010811 -0.000140673 10 6 0.001888024 -0.000010592 -0.001252011 11 1 0.000234774 0.000010897 -0.000140666 12 6 -0.001057609 -0.000000874 0.000585510 13 1 -0.000102388 0.000001283 0.000056613 14 6 -0.000784672 0.000001353 0.000422496 15 1 -0.000067459 -0.000002864 0.000007278 16 1 -0.000040387 0.000000693 0.000045495 17 6 -0.000784460 -0.000001501 0.000422393 18 1 -0.000040339 -0.000000724 0.000045483 19 1 -0.000067442 0.000002882 0.000007245 20 6 -0.001005277 0.000002073 0.000556649 21 6 -0.001005348 -0.000002360 0.000556646 22 1 -0.000089397 -0.000000453 0.000049565 23 1 -0.000089391 0.000000425 0.000049569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888032 RMS 0.000526474 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 = 0.004749041 at pt 72 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 8.48913 # 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 8 0 2.050328 0.000291 0.322843 2 6 0 1.544040 -1.136756 -0.339921 3 6 0 1.543546 1.137083 -0.339978 4 8 0 1.866826 -2.222095 0.106612 5 8 0 1.865860 2.222586 0.106499 6 6 0 -1.877373 1.408830 0.408868 7 1 0 -1.878906 2.510410 0.426142 8 6 0 0.686907 0.674633 -1.476614 9 1 0 0.173581 1.379154 -2.131647 10 6 0 0.687202 -0.674737 -1.476580 11 1 0 0.174193 -1.379515 -2.131584 12 6 0 -1.877399 -1.409190 0.408716 13 1 0 -1.878987 -2.510771 0.425889 14 6 0 -1.214583 0.760665 1.565423 15 1 0 -0.148603 1.126863 1.607080 16 1 0 -1.712426 1.129177 2.504650 17 6 0 -1.214497 -0.761164 1.565283 18 1 0 -1.712136 -1.129898 2.504530 19 1 0 -0.148469 -1.127253 1.606693 20 6 0 -2.446736 -0.724270 -0.596038 21 6 0 -2.446695 0.724029 -0.595975 22 1 0 -2.939048 1.231407 -1.438778 23 1 0 -2.939159 -1.231546 -1.438861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410127 0.000000 3 C 1.410127 2.273839 0.000000 4 O 2.240408 1.217187 3.404120 0.000000 5 O 2.240408 3.404120 1.217187 4.444681 0.000000 6 C 4.173513 4.329752 3.512449 5.224366 3.842580 7 H 4.663716 5.060161 3.766450 6.043940 3.769389 8 C 2.356204 2.303883 1.496540 3.505688 2.508453 9 H 3.383484 3.379089 2.268365 4.565728 2.929929 10 C 2.356204 1.496538 2.303884 2.508451 3.505689 11 H 3.383483 2.268363 3.379090 2.929927 4.565730 12 C 4.173853 3.512965 4.329771 3.843345 5.224282 13 H 4.664286 3.767160 5.060348 3.770462 6.044052 14 C 3.575166 3.852342 3.373354 4.529909 3.708747 15 H 2.784551 3.432175 2.579633 4.186751 2.740513 16 H 4.493660 4.881660 4.323578 5.458265 4.444188 17 C 3.575269 3.373484 3.852293 3.708988 4.529836 18 H 4.493687 4.323613 4.881588 4.444308 5.458183 19 H 2.784661 2.579532 3.432152 2.740500 4.186828 20 C 4.646817 4.020203 4.410505 4.619958 5.270295 21 C 4.646638 4.410675 4.019723 5.270649 4.619229 22 H 5.432571 5.187848 4.616265 6.116481 5.143682 23 H 5.432863 4.616896 5.187735 5.144625 6.116157 6 7 8 9 10 6 C 0.000000 7 H 1.101717 0.000000 8 C 3.266439 3.684285 0.000000 9 H 3.265196 3.469110 1.090377 0.000000 10 C 3.804368 4.511145 1.349371 2.216165 0.000000 11 H 4.293913 5.088093 2.216165 2.758669 1.090376 12 C 2.818020 3.919639 3.804268 4.293579 3.266641 13 H 3.919638 5.021181 4.511112 5.087783 3.684527 14 C 1.482237 2.191094 3.588462 3.997230 3.864059 15 H 2.122230 2.510530 3.226725 3.761054 3.667873 16 H 2.120782 2.501143 4.670533 5.011463 4.986233 17 C 2.546679 3.527361 3.863935 4.491660 3.588435 18 H 3.296095 4.195158 4.986106 5.598696 4.670464 19 H 3.294785 4.197702 3.667620 4.512314 3.226406 20 C 2.425721 3.439540 3.542890 3.694394 3.255669 21 C 1.342680 2.135009 3.255370 3.106980 3.543068 22 H 2.138324 2.497534 3.668649 3.192233 4.096890 23 H 3.393093 4.313306 4.096743 4.121269 3.669054 11 12 13 14 15 11 H 0.000000 12 C 3.265430 0.000000 13 H 3.469287 1.101716 0.000000 14 C 4.491874 2.546678 3.527360 0.000000 15 H 4.512620 3.294902 4.197836 1.127896 0.000000 16 H 5.598887 3.295976 4.195022 1.125076 1.803103 17 C 3.997205 1.482237 2.191094 1.521829 2.168530 18 H 5.011397 2.120790 2.501080 2.168804 2.888429 19 H 3.760647 2.122225 2.510600 2.168533 2.254116 20 C 3.107494 1.342680 2.135008 2.897438 3.682640 21 C 3.694868 2.425722 3.439539 2.488189 3.208886 22 H 4.121791 3.393094 4.313306 3.495798 4.132162 23 H 3.192918 2.138324 2.497533 3.996097 4.756790 16 17 18 19 20 16 H 0.000000 17 C 2.168809 0.000000 18 H 2.259075 1.125075 0.000000 19 H 2.888557 1.127896 1.803101 0.000000 20 C 3.686291 2.488189 3.212116 3.208808 0.000000 21 C 3.212036 2.897439 3.686428 3.682504 1.448299 22 H 4.131063 3.996098 4.757179 4.756627 2.185693 23 H 4.757012 3.495798 4.131131 4.132097 1.100073 21 22 23 21 C 0.000000 22 H 1.100073 0.000000 23 H 2.185693 2.462953 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): 1.1184588 0.7205001 0.5965528 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 453.8300418437 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= -0.000148 0.000000 0.000010 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) = -0.902754452908E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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=5.56D-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=1.93D-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 8 -0.000059060 -0.000000096 0.000207524 2 6 0.000643293 0.000007709 -0.000341297 3 6 0.000643440 -0.000007596 -0.000341405 4 8 0.000309106 0.000022122 -0.000053037 5 8 0.000309571 -0.000022154 -0.000053364 6 6 -0.000983640 0.000000010 0.000540244 7 1 -0.000092862 -0.000000921 0.000051004 8 6 0.001823143 0.000011700 -0.001190090 9 1 0.000227886 -0.000011436 -0.000132439 10 6 0.001823097 -0.000011097 -0.001190049 11 1 0.000227863 0.000011517 -0.000132428 12 6 -0.000983462 -0.000000222 0.000540237 13 1 -0.000092840 0.000000903 0.000051007 14 6 -0.000709834 0.000001344 0.000376381 15 1 -0.000061303 -0.000002445 0.000004877 16 1 -0.000035266 0.000000421 0.000041150 17 6 -0.000709627 -0.000001468 0.000376284 18 1 -0.000035219 -0.000000450 0.000041138 19 1 -0.000061285 0.000002465 0.000004846 20 6 -0.000999977 0.000001936 0.000549077 21 6 -0.001000061 -0.000002214 0.000549075 22 1 -0.000091487 -0.000000433 0.000050631 23 1 -0.000091478 0.000000405 0.000050634 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823143 RMS 0.000502098 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 = 0.005154533 at pt 72 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 8.75444 # 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 8 0 2.049967 0.000290 0.324589 2 6 0 1.549975 -1.136735 -0.342926 3 6 0 1.549482 1.137064 -0.342985 4 8 0 1.868925 -2.222059 0.106342 5 8 0 1.867963 2.222549 0.106227 6 6 0 -1.886317 1.408819 0.413728 7 1 0 -1.888835 2.510376 0.431567 8 6 0 0.703607 0.674607 -1.487715 9 1 0 0.197229 1.379255 -2.147994 10 6 0 0.703901 -0.674705 -1.487681 11 1 0 0.197839 -1.379607 -2.147930 12 6 0 -1.886342 -1.409182 0.413576 13 1 0 -1.888913 -2.510739 0.431313 14 6 0 -1.220939 0.760662 1.568759 15 1 0 -0.154752 1.126683 1.607378 16 1 0 -1.716254 1.129264 2.509261 17 6 0 -1.220851 -0.761162 1.568619 18 1 0 -1.715959 -1.129989 2.509139 19 1 0 -0.154615 -1.127070 1.606989 20 6 0 -2.456078 -0.724261 -0.590903 21 6 0 -2.456038 0.724018 -0.590841 22 1 0 -2.949392 1.231363 -1.433071 23 1 0 -2.949502 -1.231505 -1.433154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410105 0.000000 3 C 1.410105 2.273799 0.000000 4 O 2.240367 1.217169 3.404063 0.000000 5 O 2.240367 3.404063 1.217169 4.444608 0.000000 6 C 4.181654 4.342865 3.528623 5.232553 3.853743 7 H 4.671844 5.072146 3.782583 6.051650 3.781828 8 C 2.356233 2.303875 1.496589 3.505661 2.508486 9 H 3.383467 3.379111 2.268326 4.565749 2.929849 10 C 2.356233 1.496588 2.303875 2.508484 3.505662 11 H 3.383467 2.268325 3.379112 2.929846 4.565750 12 C 4.181992 3.529135 4.342883 3.854503 5.232470 13 H 4.672411 3.783289 5.072332 3.782894 6.051761 14 C 3.581194 3.864275 3.386986 4.536800 3.717180 15 H 2.788385 3.439890 2.590065 4.190758 2.746953 16 H 4.497976 4.892644 4.335942 5.464329 4.451567 17 C 3.581294 3.387113 3.864224 3.717417 4.536727 18 H 4.497998 4.335971 4.892570 4.451679 5.464247 19 H 2.788489 2.589959 3.439861 2.746936 4.190830 20 C 4.654841 4.034859 4.423856 4.629817 5.278922 21 C 4.654662 4.424026 4.034381 5.279275 4.629091 22 H 5.440451 5.200058 4.630016 6.124712 5.153524 23 H 5.440742 4.630645 5.199946 5.154463 6.124390 6 7 8 9 10 6 C 0.000000 7 H 1.101703 0.000000 8 C 3.295795 3.711394 0.000000 9 H 3.302190 3.505029 1.090374 0.000000 10 C 3.829578 4.533269 1.349312 2.216186 0.000000 11 H 4.322167 5.112727 2.216186 2.758862 1.090374 12 C 2.818001 3.919599 3.829480 4.321838 3.295997 13 H 3.919598 5.021114 4.533239 5.112422 3.711636 14 C 1.482205 2.191070 3.612938 4.025930 3.886787 15 H 2.121962 2.510813 3.243572 3.780278 3.682618 16 H 2.120926 2.500813 4.694492 5.041223 5.008692 17 C 2.546652 3.527329 3.886663 4.517249 3.612909 18 H 3.296258 4.195050 5.008564 5.625432 4.694420 19 H 3.294450 4.197636 3.682360 4.528284 3.243249 20 C 2.425685 3.439489 3.569974 3.726842 3.285139 21 C 1.342644 2.134973 3.284841 3.145455 3.570149 22 H 2.138291 2.497505 3.695588 3.230203 4.120999 23 H 3.393029 4.313220 4.120855 4.150780 3.695992 11 12 13 14 15 11 H 0.000000 12 C 3.302423 0.000000 13 H 3.505209 1.101703 0.000000 14 C 4.517462 2.546651 3.527327 0.000000 15 H 4.528593 3.294568 4.197771 1.127926 0.000000 16 H 5.625621 3.296139 4.194913 1.125054 1.803243 17 C 4.025903 1.482205 2.191071 1.521824 2.168416 18 H 5.041154 2.120935 2.500749 2.168852 2.888444 19 H 3.779870 2.121957 2.510884 2.168419 2.253753 20 C 3.145964 1.342644 2.134972 2.897363 3.681649 21 C 3.727309 2.425685 3.439489 2.488109 3.207838 22 H 4.151295 3.393030 4.313220 3.495726 4.131018 23 H 3.230882 2.138291 2.497504 3.996016 4.755683 16 17 18 19 20 16 H 0.000000 17 C 2.168857 0.000000 18 H 2.259253 1.125053 0.000000 19 H 2.888573 1.127927 1.803241 0.000000 20 C 3.686992 2.488109 3.212889 3.207759 0.000000 21 C 3.212808 2.897363 3.687131 3.681512 1.448280 22 H 4.131953 3.996017 4.757979 4.755518 2.185651 23 H 4.757811 3.495725 4.132022 4.130952 1.100068 21 22 23 21 C 0.000000 22 H 1.100068 0.000000 23 H 2.185651 2.462867 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): 1.1166024 0.7154291 0.5936076 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 453.3159891706 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.906055880923E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=4.89D-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=7.75D-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 8 -0.000099013 -0.000000102 0.000211867 2 6 0.000604790 0.000007899 -0.000319496 3 6 0.000604948 -0.000007792 -0.000319611 4 8 0.000273221 0.000022084 -0.000042144 5 8 0.000273669 -0.000022130 -0.000042446 6 6 -0.000916987 -0.000000597 0.000499745 7 1 -0.000084660 -0.000000667 0.000046210 8 6 0.001759664 0.000012066 -0.001130137 9 1 0.000220857 -0.000011954 -0.000124421 10 6 0.001759578 -0.000011482 -0.001130066 11 1 0.000220826 0.000012030 -0.000124409 12 6 -0.000916788 0.000000401 0.000499734 13 1 -0.000084634 0.000000650 0.000046211 14 6 -0.000640704 0.000001387 0.000334130 15 1 -0.000055638 -0.000002121 0.000002333 16 1 -0.000030213 0.000000193 0.000037231 17 6 -0.000640496 -0.000001488 0.000334036 18 1 -0.000030167 -0.000000220 0.000037219 19 1 -0.000055621 0.000002142 0.000002303 20 6 -0.000988676 0.000001603 0.000539531 21 6 -0.000988779 -0.000001873 0.000539534 22 1 -0.000092595 -0.000000442 0.000051321 23 1 -0.000092583 0.000000414 0.000051323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001759664 RMS 0.000479050 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 = 0.005566719 at pt 72 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 9.01975 # 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 8 0 2.049322 0.000289 0.326455 2 6 0 1.555825 -1.136716 -0.345867 3 6 0 1.555333 1.137046 -0.345927 4 8 0 1.870868 -2.222026 0.106138 5 8 0 1.869909 2.222515 0.106022 6 6 0 -1.895062 1.408808 0.418443 7 1 0 -1.898342 2.510342 0.436725 8 6 0 0.720473 0.674583 -1.498773 9 1 0 0.221166 1.379349 -2.164288 10 6 0 0.720766 -0.674676 -1.498738 11 1 0 0.221774 -1.379694 -2.164222 12 6 0 -1.895085 -1.409172 0.418291 13 1 0 -1.898417 -2.510707 0.436472 14 6 0 -1.226941 0.760659 1.571858 15 1 0 -0.160569 1.126525 1.607411 16 1 0 -1.719676 1.129333 2.513664 17 6 0 -1.226851 -0.761160 1.571716 18 1 0 -1.719376 -1.130061 2.513542 19 1 0 -0.160430 -1.126910 1.607018 20 6 0 -2.465729 -0.724253 -0.585630 21 6 0 -2.465690 0.724007 -0.585567 22 1 0 -2.960321 1.231322 -1.427060 23 1 0 -2.960429 -1.231468 -1.427142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410084 0.000000 3 C 1.410084 2.273762 0.000000 4 O 2.240328 1.217152 3.404011 0.000000 5 O 2.240328 3.404011 1.217152 4.444541 0.000000 6 C 4.189338 4.355741 3.544481 5.240488 3.864549 7 H 4.679378 5.083773 3.798205 6.059005 3.793670 8 C 2.356261 2.303868 1.496635 3.505637 2.508518 9 H 3.383453 3.379135 2.268292 4.565770 2.929776 10 C 2.356261 1.496634 2.303869 2.508516 3.505638 11 H 3.383453 2.268291 3.379135 2.929773 4.565771 12 C 4.189673 3.544989 4.355760 3.865304 5.240405 13 H 4.679941 3.798907 5.083959 3.794729 6.059115 14 C 3.586515 3.875757 3.400091 4.543255 3.725075 15 H 2.791572 3.447255 2.599993 4.194443 2.752854 16 H 4.501552 4.903142 4.347759 5.469899 4.458354 17 C 3.586613 3.400214 3.875705 3.725307 4.543182 18 H 4.501570 4.347782 4.903067 4.458457 5.469817 19 H 2.791671 2.599882 3.447222 2.752833 4.194511 20 C 4.662890 4.049754 4.437436 4.639822 5.287682 21 C 4.662712 4.437604 4.049279 5.288034 4.639100 22 H 5.448557 5.212692 4.644230 6.133246 5.163713 23 H 5.448847 4.644855 5.212581 5.164648 6.132924 6 7 8 9 10 6 C 0.000000 7 H 1.101691 0.000000 8 C 3.325031 3.738229 0.000000 9 H 3.339130 3.540724 1.090373 0.000000 10 C 3.854743 4.555226 1.349259 2.216208 0.000000 11 H 4.350505 5.137333 2.216208 2.759043 1.090373 12 C 2.817979 3.919558 3.854648 4.350182 3.325231 13 H 3.919557 5.021048 4.555198 5.137034 3.738471 14 C 1.482176 2.191048 3.637115 4.054451 3.909259 15 H 2.121743 2.511038 3.260194 3.799389 3.697194 16 H 2.121041 2.500556 4.718133 5.070761 5.030862 17 C 2.546626 3.527297 3.909134 4.542715 3.637084 18 H 3.296386 4.194964 5.030733 5.651985 4.718057 19 H 3.294165 4.197562 3.696932 4.544194 3.259869 20 C 2.425648 3.439439 3.597563 3.759882 3.315113 21 C 1.342611 2.134937 3.314819 3.184499 3.597735 22 H 2.138261 2.497475 3.723352 3.269141 4.145886 23 H 3.392970 4.313139 4.145745 4.181184 3.723754 11 12 13 14 15 11 H 0.000000 12 C 3.339361 0.000000 13 H 3.540905 1.101690 0.000000 14 C 4.542926 2.546625 3.527296 0.000000 15 H 4.544506 3.294285 4.197698 1.127951 0.000000 16 H 5.652173 3.296265 4.194826 1.125037 1.803363 17 C 4.054421 1.482176 2.191049 1.521819 2.168314 18 H 5.070686 2.121050 2.500492 2.168890 2.888449 19 H 3.798978 2.121738 2.511110 2.168318 2.253436 20 C 3.185000 1.342611 2.134936 2.897294 3.680839 21 C 3.760342 2.425649 3.439438 2.488036 3.206986 22 H 4.181691 3.392971 4.313139 3.495659 4.130086 23 H 3.269813 2.138261 2.497474 3.995941 4.754773 16 17 18 19 20 16 H 0.000000 17 C 2.168895 0.000000 18 H 2.259394 1.125036 0.000000 19 H 2.888579 1.127951 1.803361 0.000000 20 C 3.687546 2.488036 3.213501 3.206906 0.000000 21 C 3.213419 2.897294 3.687686 3.680700 1.448260 22 H 4.132663 3.995943 4.758615 4.754606 2.185612 23 H 4.758445 3.495659 4.132733 4.130019 1.100063 21 22 23 21 C 0.000000 22 H 1.100063 0.000000 23 H 2.185611 2.462790 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): 1.1148239 0.7104626 0.5906938 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 452.8129965368 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.909206882403E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=1.89D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000133813 -0.000000106 0.000212467 2 6 0.000568319 0.000008015 -0.000299359 3 6 0.000568497 -0.000007918 -0.000299479 4 8 0.000239195 0.000022204 -0.000032485 5 8 0.000239632 -0.000022259 -0.000032769 6 6 -0.000856384 -0.000001195 0.000463193 7 1 -0.000077538 -0.000000505 0.000042066 8 6 0.001696711 0.000012324 -0.001071545 9 1 0.000213668 -0.000012374 -0.000116583 10 6 0.001696601 -0.000011757 -0.001071460 11 1 0.000213631 0.000012445 -0.000116570 12 6 -0.000856160 0.000001012 0.000463173 13 1 -0.000077507 0.000000489 0.000042065 14 6 -0.000576973 0.000001469 0.000295470 15 1 -0.000050450 -0.000001873 -0.000000234 16 1 -0.000025328 -0.000000001 0.000033666 17 6 -0.000576768 -0.000001551 0.000295379 18 1 -0.000025284 -0.000000023 0.000033654 19 1 -0.000050432 0.000001896 -0.000000262 20 6 -0.000971951 0.000001130 0.000528153 21 6 -0.000972066 -0.000001394 0.000528158 22 1 -0.000092809 -0.000000475 0.000051652 23 1 -0.000092792 0.000000447 0.000051651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696711 RMS 0.000456973 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 = 0.005987753 at pt 72 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 9.28506 # 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 8 0 2.048404 0.000289 0.328420 2 6 0 1.561591 -1.136699 -0.348749 3 6 0 1.561101 1.137030 -0.348809 4 8 0 1.872651 -2.221995 0.105999 5 8 0 1.871695 2.222484 0.105880 6 6 0 -1.903628 1.408795 0.423029 7 1 0 -1.907490 2.510309 0.441657 8 6 0 0.737495 0.674563 -1.509776 9 1 0 0.245363 1.379438 -2.180499 10 6 0 0.737787 -0.674650 -1.509740 11 1 0 0.245968 -1.379773 -2.180431 12 6 0 -1.903648 -1.409161 0.422876 13 1 0 -1.907560 -2.510676 0.441403 14 6 0 -1.232600 0.760656 1.574725 15 1 0 -0.166061 1.126387 1.607154 16 1 0 -1.722678 1.129386 2.517878 17 6 0 -1.232507 -0.761158 1.574582 18 1 0 -1.722373 -1.130118 2.517755 19 1 0 -0.165919 -1.126769 1.606758 20 6 0 -2.475651 -0.724244 -0.580233 21 6 0 -2.475613 0.723995 -0.580170 22 1 0 -2.971772 1.231286 -1.420771 23 1 0 -2.971878 -1.231435 -1.420853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410066 0.000000 3 C 1.410066 2.273729 0.000000 4 O 2.240291 1.217136 3.403963 0.000000 5 O 2.240291 3.403963 1.217136 4.444479 0.000000 6 C 4.196594 4.368400 3.560047 5.248183 3.875014 7 H 4.686376 5.095089 3.813379 6.066039 3.804974 8 C 2.356287 2.303863 1.496679 3.505617 2.508548 9 H 3.383442 3.379158 2.268262 4.565792 2.929712 10 C 2.356287 1.496678 2.303864 2.508547 3.505618 11 H 3.383442 2.268261 3.379159 2.929709 4.565793 12 C 4.196926 3.560550 4.368418 3.875763 5.248099 13 H 4.686935 3.814074 5.095273 3.806025 6.066148 14 C 3.591159 3.886799 3.412683 4.549279 3.732438 15 H 2.794121 3.454257 2.609405 4.197793 2.758206 16 H 4.504404 4.913157 4.359032 5.474971 4.464540 17 C 3.591254 3.412802 3.886747 3.732665 4.549206 18 H 4.504416 4.359048 4.913080 4.464634 5.474888 19 H 2.794214 2.609290 3.454219 2.758181 4.197856 20 C 4.670939 4.064852 4.451209 4.649935 5.296543 21 C 4.670762 4.451377 4.064381 5.296894 4.649217 22 H 5.456848 5.225702 4.658854 6.142036 5.174196 23 H 5.457136 4.659477 5.225591 5.175127 6.141715 6 7 8 9 10 6 C 0.000000 7 H 1.101678 0.000000 8 C 3.354155 3.764837 0.000000 9 H 3.376001 3.576220 1.090373 0.000000 10 C 3.879872 4.577051 1.349212 2.216230 0.000000 11 H 4.378912 5.161924 2.216230 2.759211 1.090372 12 C 2.817956 3.919516 3.879778 4.378595 3.354353 13 H 3.919516 5.020984 4.577025 5.161631 3.765078 14 C 1.482149 2.191028 3.660987 4.082765 3.931469 15 H 2.121567 2.511215 3.276554 3.818327 3.711563 16 H 2.121133 2.500359 4.741446 5.100045 5.052736 17 C 2.546600 3.527267 3.931344 4.568028 3.660954 18 H 3.296484 4.194896 5.052606 5.678331 4.741366 19 H 3.293923 4.197483 3.711298 4.559993 3.276225 20 C 2.425613 3.439389 3.625605 3.793448 3.345538 21 C 1.342582 2.134903 3.345246 3.224030 3.625775 22 H 2.138233 2.497445 3.751869 3.308942 4.171490 23 H 3.392915 4.313063 4.171352 4.212406 3.752269 11 12 13 14 15 11 H 0.000000 12 C 3.376228 0.000000 13 H 3.576400 1.101678 0.000000 14 C 4.568237 2.546599 3.527265 0.000000 15 H 4.560307 3.294044 4.197620 1.127970 0.000000 16 H 5.678517 3.296362 4.194756 1.125023 1.803465 17 C 4.082731 1.482149 2.191028 1.521814 2.168223 18 H 5.099965 2.121142 2.500294 2.168919 2.888445 19 H 3.817913 2.121562 2.511287 2.168227 2.253155 20 C 3.224524 1.342582 2.134902 2.897231 3.680176 21 C 3.793900 2.425613 3.439388 2.487970 3.206296 22 H 4.212904 3.392916 4.313063 3.495598 4.129328 23 H 3.309606 2.138233 2.497444 3.995873 4.754026 16 17 18 19 20 16 H 0.000000 17 C 2.168924 0.000000 18 H 2.259504 1.125022 0.000000 19 H 2.888577 1.127971 1.803462 0.000000 20 C 3.687981 2.487970 3.213984 3.206215 0.000000 21 C 3.213900 2.897231 3.688122 3.680036 1.448239 22 H 4.133228 3.995874 4.759119 4.753857 2.185575 23 H 4.758948 3.495598 4.133299 4.129260 1.100058 21 22 23 21 C 0.000000 22 H 1.100058 0.000000 23 H 2.185574 2.462721 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): 1.1131218 0.7056001 0.5878128 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 452.3211460223 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.912212779703E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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 8 -0.000163676 -0.000000109 0.000209733 2 6 0.000533582 0.000008082 -0.000280605 3 6 0.000533772 -0.000007994 -0.000280728 4 8 0.000207088 0.000022436 -0.000024095 5 8 0.000207523 -0.000022498 -0.000024368 6 6 -0.000800630 -0.000001790 0.000429882 7 1 -0.000071291 -0.000000407 0.000038454 8 6 0.001633639 0.000012499 -0.001013895 9 1 0.000206305 -0.000012706 -0.000108897 10 6 0.001633504 -0.000011949 -0.001013794 11 1 0.000206265 0.000012773 -0.000108886 12 6 -0.000800385 0.000001619 0.000429853 13 1 -0.000071257 0.000000392 0.000038452 14 6 -0.000518282 0.000001588 0.000260110 15 1 -0.000045713 -0.000001687 -0.000002725 16 1 -0.000020683 -0.000000166 0.000030392 17 6 -0.000518076 -0.000001650 0.000260023 18 1 -0.000020642 0.000000144 0.000030379 19 1 -0.000045695 0.000001711 -0.000002749 20 6 -0.000950377 0.000000587 0.000515068 21 6 -0.000950513 -0.000000845 0.000515079 22 1 -0.000092238 -0.000000524 0.000051659 23 1 -0.000092221 0.000000496 0.000051658 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633639 RMS 0.000435585 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 = 0.006423011 at pt 72 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 9.55038 # 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 8 0 2.047226 0.000288 0.330465 2 6 0 1.567274 -1.136684 -0.351574 3 6 0 1.566786 1.137016 -0.351636 4 8 0 1.874270 -2.221966 0.105920 5 8 0 1.873317 2.222455 0.105798 6 6 0 -1.912031 1.408781 0.427499 7 1 0 -1.916329 2.510277 0.446395 8 6 0 0.754662 0.674545 -1.520714 9 1 0 0.269795 1.379519 -2.196605 10 6 0 0.754952 -0.674626 -1.520677 11 1 0 0.270395 -1.379846 -2.196534 12 6 0 -1.912049 -1.409149 0.427346 13 1 0 -1.916395 -2.510646 0.446141 14 6 0 -1.237924 0.760653 1.577368 15 1 0 -0.171235 1.126263 1.606589 16 1 0 -1.725249 1.129428 2.521917 17 6 0 -1.237830 -0.761155 1.577224 18 1 0 -1.724939 -1.130162 2.521793 19 1 0 -0.171090 -1.126642 1.606190 20 6 0 -2.485808 -0.724235 -0.574725 21 6 0 -2.485772 0.723984 -0.574662 22 1 0 -2.983689 1.231253 -1.414229 23 1 0 -2.983793 -1.231406 -1.414311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410048 0.000000 3 C 1.410048 2.273700 0.000000 4 O 2.240256 1.217121 3.403919 0.000000 5 O 2.240256 3.403919 1.217121 4.444421 0.000000 6 C 4.203450 4.380857 3.575343 5.255646 3.885154 7 H 4.692895 5.106131 3.828158 6.072783 3.815792 8 C 2.356312 2.303861 1.496719 3.505600 2.508577 9 H 3.383434 3.379181 2.268238 4.565813 2.929656 10 C 2.356312 1.496718 2.303862 2.508575 3.505601 11 H 3.383433 2.268237 3.379182 2.929654 4.565814 12 C 4.203779 3.575841 4.380875 3.885897 5.255563 13 H 4.693449 3.828847 5.106314 3.816835 6.072890 14 C 3.595154 3.897414 3.424778 4.554880 3.739278 15 H 2.796047 3.460887 2.618297 4.200802 2.763006 16 H 4.506549 4.922694 4.369767 5.479546 4.470125 17 C 3.595246 3.424892 3.897361 3.739501 4.554806 18 H 4.506558 4.369776 4.922616 4.470211 5.479463 19 H 2.796135 2.618176 3.460845 2.762977 4.200860 20 C 4.678963 4.080120 4.465148 4.660124 5.305475 21 C 4.678788 4.465314 4.079652 5.305825 4.659410 22 H 5.465285 5.239048 4.673843 6.151044 5.184928 23 H 5.465571 4.674461 5.238938 5.185854 6.150724 6 7 8 9 10 6 C 0.000000 7 H 1.101666 0.000000 8 C 3.383178 3.791257 0.000000 9 H 3.412791 3.611538 1.090373 0.000000 10 C 3.904969 4.598775 1.349170 2.216251 0.000000 11 H 4.407377 5.186511 2.216251 2.759365 1.090373 12 C 2.817931 3.919475 3.904877 4.407066 3.383373 13 H 3.919474 5.020923 4.598751 5.186224 3.791496 14 C 1.482123 2.191008 3.684552 4.110849 3.953412 15 H 2.121425 2.511354 3.292622 3.837047 3.725697 16 H 2.121206 2.500210 4.764425 5.129054 5.074306 17 C 2.546575 3.527238 3.953287 4.593169 3.684516 18 H 3.296560 4.194843 5.074175 5.704449 4.764340 19 H 3.293715 4.197400 3.725428 4.575639 3.292289 20 C 2.425579 3.439340 3.654056 3.827482 3.376361 21 C 1.342554 2.134869 3.376073 3.263981 3.654223 22 H 2.138207 2.497415 3.781076 3.349515 4.197755 23 H 3.392864 4.312992 4.197620 4.244378 3.781472 11 12 13 14 15 11 H 0.000000 12 C 3.413014 0.000000 13 H 3.611716 1.101666 0.000000 14 C 4.593375 2.546574 3.527237 0.000000 15 H 4.575955 3.293837 4.197539 1.127985 0.000000 16 H 5.704632 3.296437 4.194702 1.125013 1.803551 17 C 4.110811 1.482123 2.191009 1.521809 2.168141 18 H 5.128968 2.121215 2.500144 2.168941 2.888434 19 H 3.836630 2.121420 2.511428 2.168144 2.252905 20 C 3.264467 1.342554 2.134868 2.897173 3.679636 21 C 3.827927 2.425579 3.439340 2.487911 3.205740 22 H 4.244868 3.392865 4.312992 3.495542 4.128712 23 H 3.350171 2.138207 2.497414 3.995811 4.753412 16 17 18 19 20 16 H 0.000000 17 C 2.168946 0.000000 18 H 2.259590 1.125012 0.000000 19 H 2.888567 1.127986 1.803549 0.000000 20 C 3.688321 2.487911 3.214362 3.205657 0.000000 21 C 3.214278 2.897173 3.688463 3.679495 1.448219 22 H 4.133677 3.995811 4.759517 4.753242 2.185540 23 H 4.759345 3.495541 4.133749 4.128643 1.100053 21 22 23 21 C 0.000000 22 H 1.100053 0.000000 23 H 2.185540 2.462659 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): 1.1114949 0.7008404 0.5849654 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 451.8404251981 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.915077316811E-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 8 -0.000188857 -0.000000107 0.000204095 2 6 0.000500315 0.000008096 -0.000262990 3 6 0.000500514 -0.000008017 -0.000263110 4 8 0.000176938 0.000022752 -0.000016954 5 8 0.000177379 -0.000022820 -0.000017216 6 6 -0.000748808 -0.000002379 0.000399255 7 1 -0.000065735 -0.000000353 0.000035264 8 6 0.001570018 0.000012599 -0.000956933 9 1 0.000198778 -0.000012961 -0.000101355 10 6 0.001569880 -0.000012067 -0.000956834 11 1 0.000198734 0.000013024 -0.000101344 12 6 -0.000748544 0.000002220 0.000399221 13 1 -0.000065698 0.000000339 0.000035261 14 6 -0.000464252 0.000001731 0.000227771 15 1 -0.000041399 -0.000001551 -0.000005073 16 1 -0.000016325 -0.000000308 0.000027355 17 6 -0.000464053 -0.000001779 0.000227686 18 1 -0.000016287 0.000000288 0.000027342 19 1 -0.000041382 0.000001575 -0.000005096 20 6 -0.000924563 0.000000008 0.000500452 21 6 -0.000924714 -0.000000261 0.000500469 22 1 -0.000090980 -0.000000588 0.000051369 23 1 -0.000090960 0.000000559 0.000051367 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570018 RMS 0.000414689 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 = 0.006878494 at pt 72 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 9.81569 # 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 8 0 2.045799 0.000287 0.332575 2 6 0 1.572874 -1.136670 -0.354346 3 6 0 1.572389 1.137004 -0.354410 4 8 0 1.875724 -2.221939 0.105897 5 8 0 1.874775 2.222427 0.105773 6 6 0 -1.920289 1.408768 0.431865 7 1 0 -1.924904 2.510247 0.450967 8 6 0 0.771967 0.674529 -1.531578 9 1 0 0.294442 1.379593 -2.212585 10 6 0 0.772255 -0.674604 -1.531540 11 1 0 0.295038 -1.379911 -2.212512 12 6 0 -1.920303 -1.409137 0.431712 13 1 0 -1.924965 -2.510618 0.450712 14 6 0 -1.242926 0.760651 1.579795 15 1 0 -0.176101 1.126152 1.605705 16 1 0 -1.727387 1.129459 2.525794 17 6 0 -1.242830 -0.761153 1.579651 18 1 0 -1.727072 -1.130197 2.525668 19 1 0 -0.175954 -1.126528 1.605303 20 6 0 -2.496171 -0.724226 -0.569117 21 6 0 -2.496136 0.723972 -0.569054 22 1 0 -2.996024 1.231224 -1.407454 23 1 0 -2.996124 -1.231380 -1.407537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410032 0.000000 3 C 1.410032 2.273674 0.000000 4 O 2.240223 1.217107 3.403879 0.000000 5 O 2.240222 3.403879 1.217107 4.444367 0.000000 6 C 4.209932 4.393128 3.590388 5.262889 3.894982 7 H 4.698979 5.116932 3.842589 6.079263 3.826168 8 C 2.356336 2.303859 1.496757 3.505586 2.508604 9 H 3.383427 3.379204 2.268218 4.565835 2.929609 10 C 2.356335 1.496756 2.303860 2.508602 3.505586 11 H 3.383427 2.268217 3.379205 2.929607 4.565835 12 C 4.210258 3.590880 4.393145 3.895719 5.262805 13 H 4.699528 3.843271 5.117113 3.827201 6.079369 14 C 3.598531 3.907616 3.436392 4.560066 3.745610 15 H 2.797369 3.467143 2.626669 4.203466 2.767257 16 H 4.508012 4.931762 4.379972 5.483629 4.475115 17 C 3.598620 3.436502 3.907563 3.745827 4.559992 18 H 4.508016 4.379974 4.931683 4.475191 5.483547 19 H 2.797451 2.626544 3.467096 2.767224 4.203520 20 C 4.686945 4.095530 4.479225 4.670358 5.314453 21 C 4.686772 4.479390 4.095066 5.314801 4.669649 22 H 5.473836 5.252693 4.689155 6.160234 5.195866 23 H 5.474119 4.689768 5.252583 5.196786 6.159915 6 7 8 9 10 6 C 0.000000 7 H 1.101655 0.000000 8 C 3.412105 3.817520 0.000000 9 H 3.449493 3.646696 1.090375 0.000000 10 C 3.930038 4.620421 1.349133 2.216271 0.000000 11 H 4.435891 5.211103 2.216270 2.759504 1.090374 12 C 2.817905 3.919435 3.929948 4.435586 3.412297 13 H 3.919434 5.020866 4.620398 5.210822 3.817757 14 C 1.482099 2.190990 3.707810 4.138688 3.975088 15 H 2.121312 2.511464 3.308375 3.855514 3.739574 16 H 2.121264 2.500099 4.787066 5.157771 5.095569 17 C 2.546550 3.527210 3.974963 4.618122 3.707771 18 H 3.296617 4.194801 5.095437 5.730324 4.786976 19 H 3.293537 4.197315 3.739303 4.591099 3.308039 20 C 2.425545 3.439293 3.682875 3.861937 3.407540 21 C 1.342529 2.134837 3.407256 3.304294 3.683040 22 H 2.138182 2.497384 3.810914 3.390783 4.224631 23 H 3.392817 4.312926 4.224498 4.277044 3.811307 11 12 13 14 15 11 H 0.000000 12 C 3.449711 0.000000 13 H 3.646872 1.101654 0.000000 14 C 4.618325 2.546550 3.527209 0.000000 15 H 4.591416 3.293659 4.197455 1.127997 0.000000 16 H 5.730505 3.296494 4.194659 1.125005 1.803625 17 C 4.138646 1.482099 2.190990 1.521804 2.168065 18 H 5.157678 2.121273 2.500033 2.168958 2.888417 19 H 3.855094 2.121306 2.511538 2.168069 2.252680 20 C 3.304771 1.342529 2.134836 2.897120 3.679195 21 C 3.862374 2.425546 3.439293 2.487857 3.205291 22 H 4.277526 3.392818 4.312926 3.495490 4.128212 23 H 3.391429 2.138182 2.497383 3.995753 4.752906 16 17 18 19 20 16 H 0.000000 17 C 2.168962 0.000000 18 H 2.259656 1.125004 0.000000 19 H 2.888551 1.127998 1.803622 0.000000 20 C 3.688585 2.487857 3.214658 3.205208 0.000000 21 C 3.214573 2.897121 3.688728 3.679053 1.448199 22 H 4.134034 3.995754 4.759832 4.752735 2.185508 23 H 4.759659 3.495489 4.134107 4.128143 1.100048 21 22 23 21 C 0.000000 22 H 1.100048 0.000000 23 H 2.185508 2.462604 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): 1.1099421 0.6961818 0.5821518 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 451.3707619260 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.917803182545E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-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=2.31D-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 8 -0.000209655 -0.000000110 0.000196006 2 6 0.000468323 0.000008064 -0.000246330 3 6 0.000468524 -0.000007989 -0.000246454 4 8 0.000148758 0.000023132 -0.000010991 5 8 0.000149207 -0.000023205 -0.000011244 6 6 -0.000700170 -0.000002966 0.000370844 7 1 -0.000060736 -0.000000329 0.000032417 8 6 0.001505669 0.000012648 -0.000900586 9 1 0.000191107 -0.000013157 -0.000093950 10 6 0.001505524 -0.000012134 -0.000900486 11 1 0.000191062 0.000013217 -0.000093941 12 6 -0.000699891 0.000002817 0.000370802 13 1 -0.000060695 0.000000316 0.000032413 14 6 -0.000414534 0.000001906 0.000198190 15 1 -0.000037479 -0.000001456 -0.000007237 16 1 -0.000012280 -0.000000433 0.000024517 17 6 -0.000414337 -0.000001939 0.000198109 18 1 -0.000012243 0.000000415 0.000024504 19 1 -0.000037462 0.000001481 -0.000007256 20 6 -0.000895149 -0.000000592 0.000484511 21 6 -0.000895307 0.000000344 0.000484529 22 1 -0.000089128 -0.000000661 0.000050818 23 1 -0.000089107 0.000000631 0.000050816 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505669 RMS 0.000394158 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 = 0.007365178 at pt 95 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 10.08101 # 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 8 0 2.044135 0.000286 0.334734 2 6 0 1.578394 -1.136658 -0.357070 3 6 0 1.577911 1.136992 -0.357135 4 8 0 1.877011 -2.221914 0.105926 5 8 0 1.876067 2.222401 0.105800 6 6 0 -1.928413 1.408754 0.436138 7 1 0 -1.933251 2.510219 0.455395 8 6 0 0.789402 0.674515 -1.542359 9 1 0 0.319290 1.379659 -2.228426 10 6 0 0.789688 -0.674585 -1.542320 11 1 0 0.319881 -1.379969 -2.228349 12 6 0 -1.928424 -1.409125 0.435984 13 1 0 -1.933305 -2.510591 0.455140 14 6 0 -1.247618 0.760648 1.582013 15 1 0 -0.180671 1.126051 1.604496 16 1 0 -1.729093 1.129484 2.529518 17 6 0 -1.247519 -0.761150 1.581868 18 1 0 -1.728773 -1.130224 2.529391 19 1 0 -0.180521 -1.126423 1.604092 20 6 0 -2.506714 -0.724218 -0.563419 21 6 0 -2.506681 0.723961 -0.563356 22 1 0 -3.008733 1.231197 -1.400465 23 1 0 -3.008830 -1.231358 -1.400548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410017 0.000000 3 C 1.410017 2.273651 0.000000 4 O 2.240191 1.217094 3.403842 0.000000 5 O 2.240191 3.403842 1.217094 4.444316 0.000000 6 C 4.216064 4.405223 3.605196 5.269919 3.904511 7 H 4.704670 5.127520 3.856710 6.085500 3.836138 8 C 2.356357 2.303859 1.496792 3.505573 2.508629 9 H 3.383423 3.379226 2.268203 4.565855 2.929570 10 C 2.356357 1.496792 2.303860 2.508628 3.505574 11 H 3.383423 2.268202 3.379227 2.929568 4.565856 12 C 4.216386 3.605682 4.405239 3.905240 5.269834 13 H 4.705213 3.857383 5.127699 3.837160 6.085604 14 C 3.601318 3.917417 3.447542 4.564846 3.751444 15 H 2.798107 3.473025 2.634526 4.205786 2.770964 16 H 4.508815 4.940370 4.389658 5.487226 4.479515 17 C 3.601404 3.447646 3.917363 3.751656 4.564772 18 H 4.508814 4.389652 4.940289 4.479582 5.487145 19 H 2.798184 2.634395 3.472973 2.770927 4.205836 20 C 4.694870 4.111057 4.493419 4.680615 5.323456 21 C 4.694699 4.493584 4.110598 5.323803 4.679912 22 H 5.482475 5.266606 4.704754 6.169578 5.206975 23 H 5.482755 4.705363 5.266497 5.207890 6.169259 6 7 8 9 10 6 C 0.000000 7 H 1.101644 0.000000 8 C 3.440941 3.843652 0.000000 9 H 3.486103 3.681711 1.090377 0.000000 10 C 3.955082 4.642008 1.349101 2.216289 0.000000 11 H 4.464447 5.235708 2.216289 2.759628 1.090376 12 C 2.817879 3.919396 3.954993 4.464148 3.441129 13 H 3.919395 5.020811 4.641986 5.235433 3.843885 14 C 1.482077 2.190972 3.730760 4.166272 3.996494 15 H 2.121222 2.511552 3.323796 3.873702 3.753177 16 H 2.121311 2.500019 4.809365 5.186182 5.116521 17 C 2.546527 3.527184 3.996370 4.642875 3.730718 18 H 3.296661 4.194770 5.116389 5.755944 4.809270 19 H 3.293382 4.197229 3.752903 4.606349 3.323457 20 C 2.425514 3.439248 3.712028 3.896773 3.439037 21 C 1.342507 2.134805 3.438758 3.344923 3.712190 22 H 2.138160 2.497353 3.841335 3.432680 4.252074 23 H 3.392773 4.312863 4.251944 4.310357 3.841723 11 12 13 14 15 11 H 0.000000 12 C 3.486315 0.000000 13 H 3.681883 1.101644 0.000000 14 C 4.643076 2.546526 3.527183 0.000000 15 H 4.606668 3.293506 4.197370 1.128008 0.000000 16 H 5.756122 3.296536 4.194627 1.124999 1.803687 17 C 4.166225 1.482077 2.190973 1.521798 2.167996 18 H 5.186082 2.121320 2.499953 2.168970 2.888395 19 H 3.873279 2.121217 2.511626 2.167999 2.252474 20 C 3.345390 1.342506 2.134804 2.897072 3.678835 21 C 3.897201 2.425514 3.439248 2.487809 3.204931 22 H 4.310829 3.392774 4.312864 3.495442 4.127806 23 H 3.433316 2.138160 2.497352 3.995701 4.752489 16 17 18 19 20 16 H 0.000000 17 C 2.168975 0.000000 18 H 2.259707 1.124998 0.000000 19 H 2.888530 1.128009 1.803685 0.000000 20 C 3.688789 2.487808 3.214888 3.204847 0.000000 21 C 3.214803 2.897073 3.688933 3.678692 1.448179 22 H 4.134318 3.995701 4.760081 4.752317 2.185479 23 H 4.759907 3.495442 4.134391 4.127736 1.100043 21 22 23 21 C 0.000000 22 H 1.100043 0.000000 23 H 2.185478 2.462555 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): 1.1084629 0.6916222 0.5793719 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 450.9120559654 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.920392481082E-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=7.33D-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=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.95D-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 8 -0.000226416 -0.000000106 0.000185931 2 6 0.000437473 0.000007989 -0.000230507 3 6 0.000437678 -0.000007923 -0.000230622 4 8 0.000122537 0.000023562 -0.000006106 5 8 0.000122997 -0.000023638 -0.000006350 6 6 -0.000654204 -0.000003544 0.000344317 7 1 -0.000056176 -0.000000326 0.000029842 8 6 0.001440587 0.000012659 -0.000844898 9 1 0.000183330 -0.000013306 -0.000086690 10 6 0.001440448 -0.000012163 -0.000844807 11 1 0.000183286 0.000013362 -0.000086683 12 6 -0.000653910 0.000003404 0.000344268 13 1 -0.000056134 0.000000314 0.000029837 14 6 -0.000368776 0.000002098 0.000171124 15 1 -0.000033926 -0.000001392 -0.000009188 16 1 -0.000008560 -0.000000547 0.000021845 17 6 -0.000368584 -0.000002118 0.000171047 18 1 -0.000008527 0.000000530 0.000021831 19 1 -0.000033909 0.000001417 -0.000009205 20 6 -0.000862757 -0.000001178 0.000467460 21 6 -0.000862920 0.000000934 0.000467477 22 1 -0.000086780 -0.000000744 0.000050041 23 1 -0.000086757 0.000000714 0.000050038 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440587 RMS 0.000373934 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 = 0.007887148 at pt 95 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 10.34633 # 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 8 0 2.042244 0.000285 0.336928 2 6 0 1.583832 -1.136647 -0.359746 3 6 0 1.583352 1.136983 -0.359812 4 8 0 1.878132 -2.221891 0.106004 5 8 0 1.877192 2.222377 0.105876 6 6 0 -1.936413 1.408741 0.440325 7 1 0 -1.941396 2.510192 0.459697 8 6 0 0.806960 0.674504 -1.553049 9 1 0 0.344328 1.379720 -2.244113 10 6 0 0.807245 -0.674568 -1.553009 11 1 0 0.344915 -1.380020 -2.244033 12 6 0 -1.936420 -1.409113 0.440170 13 1 0 -1.941444 -2.510566 0.459441 14 6 0 -1.252009 0.760645 1.584028 15 1 0 -0.184953 1.125958 1.602957 16 1 0 -1.730369 1.129502 2.533096 17 6 0 -1.251908 -0.761148 1.583881 18 1 0 -1.730044 -1.130245 2.532967 19 1 0 -0.184800 -1.126326 1.602550 20 6 0 -2.517414 -0.724210 -0.557637 21 6 0 -2.517384 0.723950 -0.557574 22 1 0 -3.021781 1.231173 -1.393273 23 1 0 -3.021875 -1.231338 -1.393356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.410004 0.000000 3 C 1.410004 2.273630 0.000000 4 O 2.240162 1.217082 3.403808 0.000000 5 O 2.240161 3.403808 1.217082 4.444268 0.000000 6 C 4.221866 4.417152 3.619781 5.276742 3.913750 7 H 4.710000 5.137914 3.870549 6.091511 3.845730 8 C 2.356376 2.303860 1.496825 3.505563 2.508653 9 H 3.383420 3.379248 2.268191 4.565874 2.929538 10 C 2.356376 1.496824 2.303861 2.508652 3.505563 11 H 3.383420 2.268190 3.379248 2.929536 4.565875 12 C 4.222183 3.620259 4.417168 3.914471 5.276657 13 H 4.710537 3.871213 5.138091 3.846740 6.091613 14 C 3.603542 3.926827 3.458239 4.569230 3.756793 15 H 2.798281 3.478532 2.641872 4.207764 2.774135 16 H 4.508979 4.948524 4.398831 5.490344 4.483332 17 C 3.603625 3.458339 3.926773 3.756999 4.569156 18 H 4.508974 4.398818 4.948443 4.483389 5.490264 19 H 2.798353 2.641736 3.478476 2.774094 4.207809 20 C 4.702725 4.126680 4.507711 4.690873 5.332466 21 C 4.702556 4.507875 4.126226 5.332811 4.690175 22 H 5.491178 5.280760 4.720611 6.179048 5.218225 23 H 5.491456 4.721214 5.280651 5.219133 6.178730 6 7 8 9 10 6 C 0.000000 7 H 1.101633 0.000000 8 C 3.469688 3.869672 0.000000 9 H 3.522616 3.716597 1.090379 0.000000 10 C 3.980101 4.663551 1.349072 2.216306 0.000000 11 H 4.493041 5.260335 2.216306 2.759739 1.090379 12 C 2.817854 3.919358 3.980015 4.492747 3.469872 13 H 3.919357 5.020759 4.663530 5.260065 3.869901 14 C 1.482056 2.190956 3.753402 4.193591 4.017631 15 H 2.121153 2.511621 3.338873 3.891591 3.766493 16 H 2.121348 2.499964 4.831318 5.214278 5.137158 17 C 2.546504 3.527159 4.017507 4.667421 3.753356 18 H 3.296693 4.194746 5.137026 5.781300 4.831219 19 H 3.293247 4.197143 3.766216 4.621369 3.338531 20 C 2.425484 3.439205 3.741485 3.931957 3.470819 21 C 1.342485 2.134774 3.470545 3.385830 3.741644 22 H 2.138139 2.497323 3.872295 3.475153 4.280047 23 H 3.392732 4.312805 4.279920 4.344276 3.872679 11 12 13 14 15 11 H 0.000000 12 C 3.522823 0.000000 13 H 3.716766 1.101633 0.000000 14 C 4.667619 2.546504 3.527158 0.000000 15 H 4.621690 3.293371 4.197284 1.128016 0.000000 16 H 5.781476 3.296568 4.194602 1.124994 1.803741 17 C 4.193540 1.482056 2.190956 1.521794 2.167931 18 H 5.214171 2.121357 2.499898 2.168979 2.888369 19 H 3.891165 2.121148 2.511696 2.167935 2.252284 20 C 3.386288 1.342485 2.134773 2.897029 3.678541 21 C 3.932377 2.425484 3.439204 2.487765 3.204643 22 H 4.344740 3.392733 4.312806 3.495398 4.127476 23 H 3.475778 2.138139 2.497322 3.995652 4.752143 16 17 18 19 20 16 H 0.000000 17 C 2.168983 0.000000 18 H 2.259746 1.124994 0.000000 19 H 2.888504 1.128017 1.803738 0.000000 20 C 3.688945 2.487764 3.215066 3.204559 0.000000 21 C 3.214981 2.897029 3.689090 3.678397 1.448161 22 H 4.134544 3.995653 4.760277 4.751970 2.185452 23 H 4.760103 3.495398 4.134618 4.127406 1.100039 21 22 23 21 C 0.000000 22 H 1.100039 0.000000 23 H 2.185451 2.462511 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): 1.1070569 0.6871597 0.5766258 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 450.4642042471 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= -0.000034 0.000000 -0.000040 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) = -0.922847129893E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-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=1.98D-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 8 -0.000239522 -0.000000109 0.000174303 2 6 0.000407711 0.000007889 -0.000215405 3 6 0.000407912 -0.000007825 -0.000215522 4 8 0.000098233 0.000024025 -0.000002191 5 8 0.000098703 -0.000024101 -0.000002425 6 6 -0.000610515 -0.000004122 0.000319391 7 1 -0.000051983 -0.000000336 0.000027496 8 6 0.001374954 0.000012648 -0.000790031 9 1 0.000175492 -0.000013422 -0.000079586 10 6 0.001374813 -0.000012172 -0.000789940 11 1 0.000175450 0.000013477 -0.000079582 12 6 -0.000610213 0.000003989 0.000319339 13 1 -0.000051939 0.000000324 0.000027490 14 6 -0.000326673 0.000002309 0.000146361 15 1 -0.000030709 -0.000001354 -0.000010919 16 1 -0.000005164 -0.000000650 0.000019314 17 6 -0.000326487 -0.000002317 0.000146290 18 1 -0.000005133 0.000000635 0.000019300 19 1 -0.000030693 0.000001380 -0.000010933 20 6 -0.000828023 -0.000001754 0.000449541 21 6 -0.000828191 0.000001515 0.000449558 22 1 -0.000084023 -0.000000833 0.000049078 23 1 -0.000084001 0.000000803 0.000049075 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374954 RMS 0.000354011 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 = 0.008453651 at pt 72 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 10.61164 # 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 8 0 2.040136 0.000284 0.339145 2 6 0 1.589190 -1.136638 -0.362376 3 6 0 1.588712 1.136974 -0.362444 4 8 0 1.879084 -2.221869 0.106127 5 8 0 1.878148 2.222355 0.105997 6 6 0 -1.944297 1.408727 0.444433 7 1 0 -1.949365 2.510167 0.463889 8 6 0 0.824636 0.674494 -1.563641 9 1 0 0.369550 1.379774 -2.259637 10 6 0 0.824919 -0.674552 -1.563599 11 1 0 0.370132 -1.380065 -2.259555 12 6 0 -1.944300 -1.409102 0.444277 13 1 0 -1.949405 -2.510543 0.463631 14 6 0 -1.256109 0.760643 1.585843 15 1 0 -0.188956 1.125871 1.601084 16 1 0 -1.731217 1.129515 2.536533 17 6 0 -1.256005 -0.761146 1.585695 18 1 0 -1.730888 -1.130260 2.536403 19 1 0 -0.188800 -1.126236 1.600675 20 6 0 -2.528255 -0.724203 -0.551777 21 6 0 -2.528227 0.723940 -0.551713 22 1 0 -3.035139 1.231152 -1.385890 23 1 0 -3.035229 -1.231321 -1.385974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409991 0.000000 3 C 1.409991 2.273612 0.000000 4 O 2.240134 1.217070 3.403778 0.000000 5 O 2.240133 3.403778 1.217070 4.444224 0.000000 6 C 4.227352 4.428922 3.634151 5.283362 3.922705 7 H 4.714996 5.148132 3.884131 6.097309 3.854968 8 C 2.356394 2.303862 1.496855 3.505554 2.508675 9 H 3.383418 3.379268 2.268183 4.565892 2.929511 10 C 2.356394 1.496854 2.303863 2.508673 3.505554 11 H 3.383418 2.268182 3.379268 2.929509 4.565892 12 C 4.227665 3.634622 4.428936 3.923417 5.283277 13 H 4.715526 3.884785 5.148306 3.855965 6.097408 14 C 3.605223 3.935855 3.468494 4.573223 3.761664 15 H 2.797908 3.483666 2.648711 4.209401 2.776776 16 H 4.508523 4.956230 4.407499 5.492988 4.486571 17 C 3.605303 3.468589 3.935800 3.761864 4.573150 18 H 4.508513 4.407479 4.956148 4.486618 5.492908 19 H 2.797975 2.648570 3.483605 2.776730 4.209441 20 C 4.710501 4.142382 4.522085 4.701115 5.341466 21 C 4.710334 4.522247 4.141933 5.341810 4.700422 22 H 5.499928 5.295133 4.736699 6.188623 5.229589 23 H 5.500202 4.737296 5.295023 5.230490 6.188306 6 7 8 9 10 6 C 0.000000 7 H 1.101623 0.000000 8 C 3.498349 3.895593 0.000000 9 H 3.559033 3.751365 1.090382 0.000000 10 C 4.005096 4.685060 1.349046 2.216322 0.000000 11 H 4.521669 5.284989 2.216322 2.759838 1.090382 12 C 2.817829 3.919321 4.005011 4.521380 3.498529 13 H 3.919320 5.020710 4.685039 5.284724 3.895818 14 C 1.482037 2.190940 3.775734 4.220640 4.038496 15 H 2.121101 2.511678 3.353594 3.909164 3.779509 16 H 2.121378 2.499929 4.852922 5.242051 5.157477 17 C 2.546483 3.527135 4.038372 4.691753 3.775685 18 H 3.296716 4.194730 5.157344 5.806385 4.852817 19 H 3.293129 4.197058 3.779229 4.636145 3.353248 20 C 2.425455 3.439163 3.771220 3.967465 3.502859 21 C 1.342466 2.134745 3.502589 3.426986 3.771376 22 H 2.138119 2.497292 3.903758 3.518157 4.308519 23 H 3.392695 4.312751 4.308394 4.378769 3.904137 11 12 13 14 15 11 H 0.000000 12 C 3.559234 0.000000 13 H 3.751530 1.101623 0.000000 14 C 4.691948 2.546482 3.527134 0.000000 15 H 4.636467 3.293254 4.197200 1.128024 0.000000 16 H 5.806558 3.296591 4.194585 1.124991 1.803786 17 C 4.220585 1.482036 2.190941 1.521789 2.167871 18 H 5.241936 2.121388 2.499862 2.168985 2.888339 19 H 3.908735 2.121095 2.511753 2.167874 2.252107 20 C 3.427434 1.342466 2.134744 2.896989 3.678302 21 C 3.967877 2.425456 3.439163 2.487725 3.204414 22 H 4.379225 3.392696 4.312752 3.495358 4.127209 23 H 3.518772 2.138119 2.497291 3.995608 4.751856 16 17 18 19 20 16 H 0.000000 17 C 2.168989 0.000000 18 H 2.259775 1.124990 0.000000 19 H 2.888475 1.128025 1.803784 0.000000 20 C 3.689065 2.487725 3.215203 3.204329 0.000000 21 C 3.215117 2.896989 3.689210 3.678157 1.448143 22 H 4.134724 3.995609 4.760433 4.751683 2.185427 23 H 4.760257 3.495357 4.134799 4.127138 1.100034 21 22 23 21 C 0.000000 22 H 1.100034 0.000000 23 H 2.185426 2.462472 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): 1.1057240 0.6827926 0.5739134 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 450.0271211501 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.925169175337E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-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=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 8 -0.000249355 -0.000000108 0.000161556 2 6 0.000378994 0.000007747 -0.000200996 3 6 0.000379199 -0.000007691 -0.000201096 4 8 0.000075805 0.000024525 0.000000887 5 8 0.000076275 -0.000024598 0.000000650 6 6 -0.000568869 -0.000004699 0.000295887 7 1 -0.000048088 -0.000000356 0.000025336 8 6 0.001309069 0.000012625 -0.000736196 9 1 0.000167645 -0.000013519 -0.000072658 10 6 0.001308930 -0.000012168 -0.000736114 11 1 0.000167605 0.000013571 -0.000072655 12 6 -0.000568561 0.000004575 0.000295832 13 1 -0.000048041 0.000000345 0.000025328 14 6 -0.000287941 0.000002537 0.000123706 15 1 -0.000027808 -0.000001336 -0.000012427 16 1 -0.000002083 -0.000000748 0.000016907 17 6 -0.000287762 -0.000002534 0.000123638 18 1 -0.000002054 0.000000735 0.000016894 19 1 -0.000027792 0.000001362 -0.000012440 20 6 -0.000791570 -0.000002314 0.000431009 21 6 -0.000791741 0.000002077 0.000431026 22 1 -0.000080941 -0.000000928 0.000047966 23 1 -0.000080917 0.000000899 0.000047962 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309069 RMS 0.000334426 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 = 0.009079644 at pt 72 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 10.87696 # 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 8 0 2.037819 0.000283 0.341376 2 6 0 1.594466 -1.136630 -0.364961 3 6 0 1.593991 1.136967 -0.365030 4 8 0 1.879866 -2.221849 0.106292 5 8 0 1.878935 2.222334 0.106159 6 6 0 -1.952070 1.408714 0.448466 7 1 0 -1.957171 2.510143 0.467980 8 6 0 0.842425 0.674486 -1.574127 9 1 0 0.394951 1.379823 -2.274990 10 6 0 0.842705 -0.674537 -1.574085 11 1 0 0.395529 -1.380104 -2.274906 12 6 0 -1.952068 -1.409091 0.448310 13 1 0 -1.957204 -2.510520 0.467721 14 6 0 -1.259923 0.760641 1.587462 15 1 0 -0.192688 1.125790 1.598874 16 1 0 -1.731639 1.129524 2.539832 17 6 0 -1.259817 -0.761143 1.587314 18 1 0 -1.731305 -1.130272 2.539700 19 1 0 -0.192529 -1.126150 1.598462 20 6 0 -2.539220 -0.724197 -0.545843 21 6 0 -2.539194 0.723930 -0.545778 22 1 0 -3.048783 1.231132 -1.378324 23 1 0 -3.048868 -1.231306 -1.378408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409980 0.000000 3 C 1.409980 2.273597 0.000000 4 O 2.240108 1.217059 3.403750 0.000000 5 O 2.240108 3.403750 1.217059 4.444183 0.000000 6 C 4.232535 4.440535 3.648311 5.289783 3.931379 7 H 4.719679 5.158185 3.897470 6.102902 3.863866 8 C 2.356410 2.303864 1.496883 3.505546 2.508695 9 H 3.383418 3.379287 2.268177 4.565908 2.929489 10 C 2.356410 1.496882 2.303865 2.508693 3.505546 11 H 3.383418 2.268176 3.379288 2.929487 4.565909 12 C 4.232844 3.648774 4.440548 3.932082 5.289697 13 H 4.720202 3.898114 5.158355 3.864850 6.102999 14 C 3.606380 3.944506 3.478315 4.576831 3.766063 15 H 2.797004 3.488425 2.655046 4.210697 2.778889 16 H 4.507462 4.963492 4.415665 5.495160 4.489236 17 C 3.606457 3.478404 3.944450 3.766257 4.576758 18 H 4.507447 4.415637 4.963409 4.489272 5.495081 19 H 2.797065 2.654900 3.488361 2.778839 4.210734 20 C 4.718189 4.158146 4.536525 4.711323 5.350443 21 C 4.718025 4.536687 4.157703 5.350785 4.710637 22 H 5.508709 5.309704 4.752997 6.198285 5.241047 23 H 5.508979 4.753588 5.309595 5.241939 6.197968 6 7 8 9 10 6 C 0.000000 7 H 1.101613 0.000000 8 C 3.526921 3.921425 0.000000 9 H 3.595352 3.786026 1.090386 0.000000 10 C 4.030064 4.706541 1.349023 2.216337 0.000000 11 H 4.550328 5.309674 2.216337 2.759927 1.090386 12 C 2.817805 3.919286 4.029979 4.550044 3.527096 13 H 3.919285 5.020663 4.706520 5.309414 3.921645 14 C 1.482018 2.190925 3.797754 4.247415 4.059084 15 H 2.121063 2.511724 3.367948 3.926408 3.792214 16 H 2.121403 2.499909 4.874169 5.269493 5.177471 17 C 2.546462 3.527113 4.058960 4.715865 3.797702 18 H 3.296733 4.194719 5.177337 5.831191 4.874059 19 H 3.293025 4.196973 3.791932 4.650664 3.367599 20 C 2.425429 3.439123 3.801211 4.003275 3.535133 21 C 1.342448 2.134716 3.534868 3.468369 3.801365 22 H 2.138101 2.497263 3.935694 3.561660 4.337462 23 H 3.392660 4.312700 4.337339 4.413813 3.936067 11 12 13 14 15 11 H 0.000000 12 C 3.595547 0.000000 13 H 3.786185 1.101613 0.000000 14 C 4.716057 2.546462 3.527111 0.000000 15 H 4.650987 3.293150 4.197115 1.128031 0.000000 16 H 5.831362 3.296607 4.194573 1.124989 1.803825 17 C 4.247355 1.482018 2.190926 1.521784 2.167813 18 H 5.269371 2.121412 2.499842 2.168989 2.888306 19 H 3.925976 2.121057 2.511799 2.167817 2.251941 20 C 3.468808 1.342448 2.134715 2.896952 3.678107 21 C 4.003679 2.425429 3.439123 2.487689 3.204234 22 H 4.414260 3.392661 4.312701 3.495321 4.126994 23 H 3.562264 2.138101 2.497262 3.995568 4.751618 16 17 18 19 20 16 H 0.000000 17 C 2.168993 0.000000 18 H 2.259796 1.124988 0.000000 19 H 2.888443 1.128032 1.803823 0.000000 20 C 3.689154 2.487688 3.215307 3.204149 0.000000 21 C 3.215221 2.896952 3.689299 3.677962 1.448127 22 H 4.134869 3.995568 4.760556 4.751444 2.185404 23 H 4.760380 3.495320 4.134943 4.126923 1.100030 21 22 23 21 C 0.000000 22 H 1.100030 0.000000 23 H 2.185403 2.462438 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 0.6785195 0.5712347 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 449.6007536589 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.927361022268E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-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=2.01D-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 8 -0.000256320 -0.000000101 0.000148071 2 6 0.000351348 0.000007587 -0.000187230 3 6 0.000351550 -0.000007538 -0.000187328 4 8 0.000055173 0.000025046 0.000003229 5 8 0.000055651 -0.000025116 0.000003008 6 6 -0.000529125 -0.000005281 0.000273678 7 1 -0.000044458 -0.000000382 0.000023337 8 6 0.001243316 0.000012606 -0.000683659 9 1 0.000159842 -0.000013608 -0.000065926 10 6 0.001243193 -0.000012170 -0.000683583 11 1 0.000159805 0.000013658 -0.000065925 12 6 -0.000528817 0.000005163 0.000273621 13 1 -0.000044411 0.000000372 0.000023329 14 6 -0.000252330 0.000002781 0.000102982 15 1 -0.000025194 -0.000001338 -0.000013719 16 1 0.000000696 -0.000000841 0.000014610 17 6 -0.000252155 -0.000002769 0.000102918 18 1 0.000000723 0.000000830 0.000014597 19 1 -0.000025179 0.000001363 -0.000013730 20 6 -0.000753959 -0.000002856 0.000412103 21 6 -0.000754130 0.000002624 0.000412120 22 1 -0.000077620 -0.000001029 0.000046750 23 1 -0.000077598 0.000000999 0.000046746 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243316 RMS 0.000315244 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 = 0.009772587 at pt 72 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 11.14228 # 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 8 0 2.035298 0.000282 0.343611 2 6 0 1.599660 -1.136623 -0.367501 3 6 0 1.599188 1.136961 -0.367572 4 8 0 1.880474 -2.221831 0.106497 5 8 0 1.879549 2.222314 0.106361 6 6 0 -1.959735 1.408701 0.452428 7 1 0 -1.964830 2.510120 0.471979 8 6 0 0.860321 0.674479 -1.584502 9 1 0 0.420531 1.379867 -2.290166 10 6 0 0.860600 -0.674524 -1.584459 11 1 0 0.421104 -1.380139 -2.290080 12 6 0 -1.959729 -1.409080 0.452271 13 1 0 -1.964854 -2.510499 0.471720 14 6 0 -1.263456 0.760639 1.588886 15 1 0 -0.196153 1.125714 1.596324 16 1 0 -1.731635 1.129530 2.542995 17 6 0 -1.263347 -0.761141 1.588737 18 1 0 -1.731297 -1.130281 2.542861 19 1 0 -0.195991 -1.126069 1.595910 20 6 0 -2.550297 -0.724191 -0.539837 21 6 0 -2.550273 0.723921 -0.539772 22 1 0 -3.062691 1.231114 -1.370579 23 1 0 -3.062773 -1.231293 -1.370663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409969 0.000000 3 C 1.409969 2.273584 0.000000 4 O 2.240084 1.217049 3.403725 0.000000 5 O 2.240084 3.403725 1.217049 4.444145 0.000000 6 C 4.237426 4.451994 3.662264 5.296002 3.939775 7 H 4.724065 5.168079 3.910580 6.108297 3.872435 8 C 2.356424 2.303867 1.496908 3.505539 2.508712 9 H 3.383418 3.379306 2.268172 4.565924 2.929470 10 C 2.356424 1.496907 2.303867 2.508711 3.505539 11 H 3.383417 2.268172 3.379306 2.929469 4.565924 12 C 4.237729 3.662719 4.452006 3.940468 5.295916 13 H 4.724579 3.911213 5.168246 3.873405 6.108391 14 C 3.607025 3.952782 3.487704 4.580054 3.769994 15 H 2.795579 3.492809 2.660876 4.211652 2.780478 16 H 4.505805 4.970308 4.423329 5.496861 4.491326 17 C 3.607099 3.487787 3.952726 3.770181 4.579982 18 H 4.505786 4.423293 4.970225 4.491352 5.496784 19 H 2.795634 2.660725 3.492740 2.780423 4.211685 20 C 4.725782 4.173959 4.551020 4.721483 5.359384 21 C 4.725620 4.551181 4.173522 5.359724 4.720805 22 H 5.517508 5.324458 4.769487 6.208016 5.252577 23 H 5.517775 4.770070 5.324349 5.253462 6.207700 6 7 8 9 10 6 C 0.000000 7 H 1.101604 0.000000 8 C 3.555402 3.947172 0.000000 9 H 3.631573 3.820584 1.090390 0.000000 10 C 4.055001 4.727996 1.349004 2.216350 0.000000 11 H 4.579015 5.334394 2.216350 2.760007 1.090390 12 C 2.817781 3.919252 4.054917 4.578736 3.555573 13 H 3.919252 5.020619 4.727975 5.334138 3.947387 14 C 1.482001 2.190911 3.819456 4.273910 4.079391 15 H 2.121037 2.511762 3.381923 3.943311 3.804598 16 H 2.121423 2.499903 4.895053 5.296596 5.197131 17 C 2.546442 3.527091 4.079267 4.739752 3.819401 18 H 3.296745 4.194712 5.196996 5.855712 4.894938 19 H 3.292933 4.196890 3.804313 4.664912 3.381572 20 C 2.425404 3.439085 3.831438 4.039372 3.567621 21 C 1.342431 2.134688 3.567361 3.509961 3.831590 22 H 2.138084 2.497233 3.968077 3.605635 4.366854 23 H 3.392628 4.312653 4.366733 4.449387 3.968445 11 12 13 14 15 11 H 0.000000 12 C 3.631762 0.000000 13 H 3.820739 1.101603 0.000000 14 C 4.739942 2.546442 3.527090 0.000000 15 H 4.665237 3.293058 4.197032 1.128038 0.000000 16 H 5.855881 3.296618 4.194567 1.124987 1.803859 17 C 4.273845 1.482001 2.190912 1.521780 2.167759 18 H 5.296468 2.121432 2.499836 2.168991 2.888271 19 H 3.942877 2.121032 2.511837 2.167763 2.251783 20 C 3.510390 1.342431 2.134687 2.896919 3.677950 21 C 4.039769 2.425404 3.439085 2.487656 3.204095 22 H 4.449826 3.392629 4.312654 3.495286 4.126822 23 H 3.606227 2.138084 2.497233 3.995530 4.751420 16 17 18 19 20 16 H 0.000000 17 C 2.168995 0.000000 18 H 2.259812 1.124986 0.000000 19 H 2.888408 1.128040 1.803856 0.000000 20 C 3.689219 2.487656 3.215384 3.204009 0.000000 21 C 3.215298 2.896919 3.689365 3.677805 1.448112 22 H 4.134983 3.995531 4.760652 4.751246 2.185383 23 H 4.760476 3.495286 4.135058 4.126750 1.100026 21 22 23 21 C 0.000000 22 H 1.100026 0.000000 23 H 2.185382 2.462407 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): 1.1032786 0.6743396 0.5685899 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 449.1850902413 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.929425580725E-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=2.91D-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 8 -0.000260801 -0.000000097 0.000134189 2 6 0.000324792 0.000007395 -0.000174107 3 6 0.000324985 -0.000007352 -0.000174201 4 8 0.000036280 0.000025599 0.000004960 5 8 0.000036761 -0.000025668 0.000004751 6 6 -0.000491197 -0.000005872 0.000252667 7 1 -0.000041045 -0.000000414 0.000021473 8 6 0.001178144 0.000012590 -0.000632687 9 1 0.000152138 -0.000013697 -0.000059411 10 6 0.001178026 -0.000012173 -0.000632623 11 1 0.000152104 0.000013744 -0.000059411 12 6 -0.000490889 0.000005761 0.000252609 13 1 -0.000041000 0.000000404 0.000021466 14 6 -0.000219630 0.000003036 0.000084048 15 1 -0.000022854 -0.000001350 -0.000014809 16 1 0.000003193 -0.000000934 0.000012416 17 6 -0.000219463 -0.000003015 0.000083990 18 1 0.000003217 0.000000924 0.000012402 19 1 -0.000022839 0.000001375 -0.000014818 20 6 -0.000715771 -0.000003385 0.000393087 21 6 -0.000715939 0.000003157 0.000393102 22 1 -0.000074117 -0.000001136 0.000045456 23 1 -0.000074095 0.000001107 0.000045452 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178144 RMS 0.000296548 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 = 0.010546394 at pt 95 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 11.40760 # 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 8 0 2.032579 0.000280 0.345845 2 6 0 1.604768 -1.136617 -0.369997 3 6 0 1.604299 1.136956 -0.370069 4 8 0 1.880907 -2.221813 0.106740 5 8 0 1.879987 2.222296 0.106601 6 6 0 -1.967294 1.408689 0.456322 7 1 0 -1.972347 2.510098 0.475892 8 6 0 0.878322 0.674474 -1.594760 9 1 0 0.446287 1.379908 -2.305160 10 6 0 0.878598 -0.674513 -1.594716 11 1 0 0.446856 -1.380170 -2.305071 12 6 0 -1.967283 -1.409069 0.456164 13 1 0 -1.972362 -2.510480 0.475632 14 6 0 -1.266710 0.760637 1.590115 15 1 0 -0.199354 1.125641 1.593429 16 1 0 -1.731205 1.129534 2.546020 17 6 0 -1.266599 -0.761139 1.589965 18 1 0 -1.730862 -1.130287 2.545884 19 1 0 -0.199189 -1.125991 1.593014 20 6 0 -2.561474 -0.724185 -0.533761 21 6 0 -2.561453 0.723912 -0.533696 22 1 0 -3.076849 1.231098 -1.362658 23 1 0 -3.076926 -1.231281 -1.362743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409959 0.000000 3 C 1.409960 2.273572 0.000000 4 O 2.240062 1.217038 3.403702 0.000000 5 O 2.240062 3.403702 1.217038 4.444110 0.000000 6 C 4.242028 4.463296 3.676009 5.302019 3.947889 7 H 4.728163 5.177819 3.923464 6.113495 3.880680 8 C 2.356436 2.303870 1.496931 3.505532 2.508728 9 H 3.383418 3.379324 2.268170 4.565938 2.929455 10 C 2.356436 1.496930 2.303870 2.508727 3.505533 11 H 3.383418 2.268169 3.379324 2.929453 4.565938 12 C 4.242326 3.676455 4.463306 3.948572 5.301933 13 H 4.728669 3.924085 5.177982 3.881635 6.113587 14 C 3.607168 3.960681 3.496660 4.582893 3.773455 15 H 2.793641 3.496814 2.666199 4.212266 2.781541 16 H 4.503560 4.976676 4.430487 5.498088 4.492838 17 C 3.607238 3.496739 3.960625 3.773635 4.582821 18 H 4.503536 4.430443 4.976592 4.492853 5.498013 19 H 2.793691 2.666043 3.496741 2.781481 4.212295 20 C 4.733273 4.189808 4.565557 4.731583 5.368276 21 C 4.733114 4.565716 4.189376 5.368615 4.730912 22 H 5.526314 5.339381 4.786151 6.217802 5.264164 23 H 5.526577 4.786728 5.339271 5.265039 6.217488 6 7 8 9 10 6 C 0.000000 7 H 1.101595 0.000000 8 C 3.583788 3.972836 0.000000 9 H 3.667694 3.855044 1.090394 0.000000 10 C 4.079901 4.749426 1.348986 2.216364 0.000000 11 H 4.607727 5.359150 2.216363 2.760078 1.090394 12 C 2.817758 3.919220 4.079817 4.607453 3.583954 13 H 3.919220 5.020578 4.749405 5.358897 3.973045 14 C 1.481984 2.190898 3.840835 4.300119 4.099409 15 H 2.121023 2.511795 3.395509 3.959861 3.816648 16 H 2.121439 2.499907 4.915563 5.323354 5.216450 17 C 2.546424 3.527071 4.099285 4.763408 3.840777 18 H 3.296752 4.194710 5.216314 5.879939 4.915443 19 H 3.292851 4.196808 3.816360 4.678881 3.395155 20 C 2.425380 3.439050 3.861885 4.075744 3.600304 21 C 1.342416 2.134661 3.600049 3.551748 3.862034 22 H 2.138069 2.497205 4.000884 3.650061 4.396677 23 H 3.392598 4.312609 4.396557 4.485475 4.001247 11 12 13 14 15 11 H 0.000000 12 C 3.667877 0.000000 13 H 3.855194 1.101594 0.000000 14 C 4.763595 2.546423 3.527070 0.000000 15 H 4.679207 3.292977 4.196951 1.128046 0.000000 16 H 5.880106 3.296625 4.194564 1.124986 1.803887 17 C 4.300050 1.481984 2.190898 1.521775 2.167708 18 H 5.323219 2.121448 2.499840 2.168992 2.888234 19 H 3.959425 2.121018 2.511870 2.167712 2.251632 20 C 3.552169 1.342416 2.134660 2.896888 3.677826 21 C 4.076133 2.425381 3.439049 2.487626 3.203991 22 H 4.485907 3.392599 4.312609 3.495255 4.126687 23 H 3.650642 2.138069 2.497204 3.995496 4.751258 16 17 18 19 20 16 H 0.000000 17 C 2.168996 0.000000 18 H 2.259822 1.124985 0.000000 19 H 2.888371 1.128047 1.803885 0.000000 20 C 3.689265 2.487626 3.215439 3.203905 0.000000 21 C 3.215353 2.896888 3.689411 3.677680 1.448098 22 H 4.135074 3.995497 4.760727 4.751083 2.185363 23 H 4.760550 3.495254 4.135148 4.126615 1.100021 21 22 23 21 C 0.000000 22 H 1.100021 0.000000 23 H 2.185363 2.462379 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): 1.1021674 0.6702522 0.5659795 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 448.7801665511 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.931366338702E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-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 8 -0.000263187 -0.000000094 0.000120205 2 6 0.000299379 0.000007188 -0.000161641 3 6 0.000299568 -0.000007152 -0.000161723 4 8 0.000019043 0.000026177 0.000006173 5 8 0.000019522 -0.000026240 0.000005975 6 6 -0.000455066 -0.000006478 0.000232799 7 1 -0.000037843 -0.000000450 0.000019737 8 6 0.001114003 0.000012594 -0.000583540 9 1 0.000144582 -0.000013792 -0.000053131 10 6 0.001113890 -0.000012198 -0.000583479 11 1 0.000144549 0.000013838 -0.000053132 12 6 -0.000454770 0.000006374 0.000232745 13 1 -0.000037798 0.000000441 0.000019730 14 6 -0.000189650 0.000003308 0.000066770 15 1 -0.000020766 -0.000001376 -0.000015710 16 1 0.000005425 -0.000001026 0.000010315 17 6 -0.000189489 -0.000003279 0.000066716 18 1 0.000005447 0.000001018 0.000010302 19 1 -0.000020752 0.000001402 -0.000015717 20 6 -0.000677463 -0.000003912 0.000374171 21 6 -0.000677634 0.000003688 0.000374186 22 1 -0.000070506 -0.000001250 0.000044126 23 1 -0.000070484 0.000001221 0.000044122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114003 RMS 0.000278427 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 = 0.011406171 at pt 95 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 11.67292 # 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 8 0 2.029664 0.000279 0.348071 2 6 0 1.609789 -1.136611 -0.372447 3 6 0 1.609323 1.136951 -0.372520 4 8 0 1.881159 -2.221798 0.107019 5 8 0 1.880245 2.222280 0.106878 6 6 0 -1.974746 1.408677 0.460148 7 1 0 -1.979727 2.510078 0.479723 8 6 0 0.896421 0.674469 -1.604894 9 1 0 0.472221 1.379945 -2.319965 10 6 0 0.896696 -0.674502 -1.604849 11 1 0 0.472785 -1.380198 -2.319874 12 6 0 -1.974730 -1.409059 0.459990 13 1 0 -1.979733 -2.510461 0.479461 14 6 0 -1.269685 0.760635 1.591148 15 1 0 -0.202294 1.125571 1.590185 16 1 0 -1.730344 1.129537 2.548905 17 6 0 -1.269571 -0.761136 1.590997 18 1 0 -1.729997 -1.130291 2.548767 19 1 0 -0.202126 -1.125917 1.589769 20 6 0 -2.572742 -0.724181 -0.527617 21 6 0 -2.572725 0.723904 -0.527551 22 1 0 -3.091243 1.231082 -1.354562 23 1 0 -3.091315 -1.231271 -1.354647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409951 0.000000 3 C 1.409951 2.273563 0.000000 4 O 2.240042 1.217029 3.403682 0.000000 5 O 2.240041 3.403681 1.217029 4.444078 0.000000 6 C 4.246345 4.474438 3.689542 5.307830 3.955718 7 H 4.731980 5.187404 3.936124 6.118497 3.888602 8 C 2.356447 2.303873 1.496951 3.505527 2.508742 9 H 3.383418 3.379341 2.268168 4.565951 2.929441 10 C 2.356447 1.496951 2.303874 2.508742 3.505527 11 H 3.383418 2.268168 3.379341 2.929439 4.565952 12 C 4.246638 3.689980 4.474447 3.956389 5.307744 13 H 4.732478 3.936734 5.187563 3.889541 6.118585 14 C 3.606812 3.968201 3.505182 4.585343 3.776444 15 H 2.791194 3.500434 2.671011 4.212533 2.782075 16 H 4.500729 4.982591 4.437134 5.498837 4.493767 17 C 3.606879 3.505254 3.968144 3.776616 4.585273 18 H 4.500701 4.437082 4.982506 4.493770 5.498764 19 H 2.791239 2.670850 3.500357 2.782010 4.212559 20 C 4.740655 4.205680 4.580124 4.741609 5.377110 21 C 4.740499 4.580283 4.205254 5.377445 4.740946 22 H 5.535117 5.354458 4.802977 6.227631 5.275791 23 H 5.535377 4.803546 5.354349 5.276657 6.227318 6 7 8 9 10 6 C 0.000000 7 H 1.101586 0.000000 8 C 3.612072 3.998414 0.000000 9 H 3.703714 3.889408 1.090398 0.000000 10 C 4.104757 4.770828 1.348971 2.216376 0.000000 11 H 4.636460 5.383940 2.216376 2.760144 1.090398 12 C 2.817737 3.919190 4.104673 4.636190 3.612232 13 H 3.919189 5.020539 4.770805 5.383691 3.998617 14 C 1.481969 2.190885 3.861881 4.326036 4.119129 15 H 2.121019 2.511823 3.408694 3.976047 3.828353 16 H 2.121452 2.499920 4.935689 5.349756 5.235415 17 C 2.546406 3.527052 4.119005 4.786825 3.861820 18 H 3.296755 4.194711 5.235278 5.903863 4.935563 19 H 3.292779 4.196728 3.828062 4.692558 3.408338 20 C 2.425358 3.439016 3.892537 4.112378 3.633166 21 C 1.342402 2.134635 3.632916 3.593721 3.892684 22 H 2.138055 2.497178 4.034098 3.694921 4.426912 23 H 3.392571 4.312567 4.426795 4.522066 4.034455 11 12 13 14 15 11 H 0.000000 12 C 3.703891 0.000000 13 H 3.889553 1.101585 0.000000 14 C 4.787010 2.546405 3.527050 0.000000 15 H 4.692885 3.292905 4.196871 1.128053 0.000000 16 H 5.904029 3.296629 4.194565 1.124986 1.803912 17 C 4.325963 1.481969 2.190885 1.521771 2.167659 18 H 5.349614 2.121461 2.499853 2.168991 2.888195 19 H 3.975609 2.121013 2.511898 2.167663 2.251488 20 C 3.594132 1.342402 2.134634 2.896860 3.677729 21 C 4.112760 2.425359 3.439015 2.487599 3.203917 22 H 4.522490 3.392572 4.312568 3.495226 4.126584 23 H 3.695491 2.138055 2.497177 3.995465 4.751125 16 17 18 19 20 16 H 0.000000 17 C 2.168996 0.000000 18 H 2.259828 1.124985 0.000000 19 H 2.888332 1.128054 1.803909 0.000000 20 C 3.689294 2.487598 3.215476 3.203831 0.000000 21 C 3.215389 2.896860 3.689440 3.677583 1.448084 22 H 4.135143 3.995465 4.760783 4.750950 2.185346 23 H 4.760607 3.495225 4.135218 4.126512 1.100017 21 22 23 21 C 0.000000 22 H 1.100017 0.000000 23 H 2.185345 2.462354 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): 1.1011319 0.6662573 0.5634043 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 448.3860649460 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.933187372076E-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 8 -0.000263823 -0.000000089 0.000106356 2 6 0.000275164 0.000006963 -0.000149837 3 6 0.000275340 -0.000006930 -0.000149911 4 8 0.000003384 0.000026780 0.000006949 5 8 0.000003864 -0.000026842 0.000006764 6 6 -0.000420753 -0.000007107 0.000214058 7 1 -0.000034833 -0.000000490 0.000018113 8 6 0.001051325 0.000012613 -0.000536441 9 1 0.000137220 -0.000013899 -0.000047107 10 6 0.001051218 -0.000012236 -0.000536386 11 1 0.000137189 0.000013942 -0.000047109 12 6 -0.000420463 0.000007009 0.000214007 13 1 -0.000034790 0.000000482 0.000018107 14 6 -0.000162228 0.000003591 0.000051036 15 1 -0.000018920 -0.000001413 -0.000016437 16 1 0.000007411 -0.000001118 0.000008303 17 6 -0.000162078 -0.000003555 0.000050989 18 1 0.000007432 0.000001112 0.000008291 19 1 -0.000018906 0.000001437 -0.000016442 20 6 -0.000639472 -0.000004436 0.000355559 21 6 -0.000639632 0.000004216 0.000355568 22 1 -0.000066835 -0.000001370 0.000042786 23 1 -0.000066814 0.000001341 0.000042783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051325 RMS 0.000260966 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 = 0.012365331 at pt 95 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 11.93824 # 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 8 0 2.026555 0.000278 0.350284 2 6 0 1.614718 -1.136607 -0.374851 3 6 0 1.614255 1.136948 -0.374926 4 8 0 1.881227 -2.221784 0.107333 5 8 0 1.880319 2.222264 0.107189 6 6 0 -1.982090 1.408666 0.463907 7 1 0 -1.986973 2.510058 0.483474 8 6 0 0.914615 0.674466 -1.614899 9 1 0 0.498332 1.379980 -2.334576 10 6 0 0.914888 -0.674492 -1.614853 11 1 0 0.498892 -1.380223 -2.334484 12 6 0 -1.982069 -1.409050 0.463748 13 1 0 -1.986970 -2.510443 0.483211 14 6 0 -1.272381 0.760633 1.591983 15 1 0 -0.204972 1.125504 1.586587 16 1 0 -1.729050 1.129537 2.551647 17 6 0 -1.272264 -0.761134 1.591831 18 1 0 -1.728698 -1.130294 2.551508 19 1 0 -0.204801 -1.125844 1.586169 20 6 0 -2.584093 -0.724177 -0.521404 21 6 0 -2.584078 0.723896 -0.521338 22 1 0 -3.105862 1.231068 -1.346291 23 1 0 -3.105930 -1.231263 -1.346377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409943 0.000000 3 C 1.409943 2.273555 0.000000 4 O 2.240023 1.217020 3.403664 0.000000 5 O 2.240023 3.403663 1.217019 4.444048 0.000000 6 C 4.250377 4.485416 3.702859 5.313429 3.963256 7 H 4.735520 5.196832 3.948560 6.123299 3.896199 8 C 2.356456 2.303877 1.496970 3.505521 2.508755 9 H 3.383419 3.379357 2.268167 4.565963 2.929428 10 C 2.356456 1.496969 2.303877 2.508754 3.505522 11 H 3.383419 2.268166 3.379357 2.929427 4.565964 12 C 4.250664 3.703288 4.485423 3.963915 5.313343 13 H 4.736009 3.949158 5.196988 3.897122 6.123385 14 C 3.605959 3.975336 3.513262 4.587400 3.778955 15 H 2.788242 3.503663 2.675304 4.212452 2.782075 16 H 4.497310 4.988044 4.443262 5.499102 4.494105 17 C 3.606022 3.513329 3.975279 3.779119 4.587332 18 H 4.497278 4.443202 4.987959 4.494097 5.499031 19 H 2.788281 2.675138 3.503582 2.782005 4.212474 20 C 4.747921 4.221562 4.594711 4.751549 5.385872 21 C 4.747767 4.594868 4.221143 5.386205 4.750895 22 H 5.543909 5.369679 4.819950 6.237489 5.287445 23 H 5.544164 4.820512 5.369570 5.288302 6.237177 6 7 8 9 10 6 C 0.000000 7 H 1.101577 0.000000 8 C 3.640245 4.023901 0.000000 9 H 3.739629 3.923675 1.090403 0.000000 10 C 4.129561 4.792195 1.348958 2.216388 0.000000 11 H 4.665208 5.408762 2.216388 2.760204 1.090403 12 C 2.817716 3.919161 4.129478 4.664943 3.640401 13 H 3.919160 5.020502 4.792172 5.408516 4.024099 14 C 1.481954 2.190873 3.882585 4.351653 4.138542 15 H 2.121023 2.511848 3.421465 3.991857 3.839699 16 H 2.121462 2.499941 4.955418 5.375792 5.254013 17 C 2.546389 3.527033 4.138418 4.809995 3.882520 18 H 3.296756 4.194715 5.253875 5.927475 4.955287 19 H 3.292715 4.196649 3.839407 4.705933 3.421106 20 C 2.425338 3.438984 3.923378 4.149267 3.666193 21 C 1.342389 2.134610 3.665948 3.635867 3.923522 22 H 2.138042 2.497152 4.067702 3.740200 4.457546 23 H 3.392546 4.312529 4.457431 4.559148 4.068052 11 12 13 14 15 11 H 0.000000 12 C 3.739800 0.000000 13 H 3.923814 1.101577 0.000000 14 C 4.810179 2.546389 3.527032 0.000000 15 H 4.706261 3.292841 4.196793 1.128061 0.000000 16 H 5.927639 3.296629 4.194569 1.124986 1.803932 17 C 4.351576 1.481954 2.190873 1.521767 2.167612 18 H 5.375643 2.121472 2.499874 2.168990 2.888154 19 H 3.991418 2.121018 2.511923 2.167616 2.251348 20 C 3.636269 1.342389 2.134609 2.896835 3.677657 21 C 4.149641 2.425338 3.438983 2.487574 3.203870 22 H 4.559564 3.392547 4.312529 3.495199 4.126510 23 H 3.740760 2.138042 2.497151 3.995436 4.751019 16 17 18 19 20 16 H 0.000000 17 C 2.168995 0.000000 18 H 2.259831 1.124985 0.000000 19 H 2.888292 1.128062 1.803929 0.000000 20 C 3.689309 2.487574 3.215497 3.203785 0.000000 21 C 3.215410 2.896835 3.689455 3.677511 1.448072 22 H 4.135196 3.995436 4.760824 4.750844 2.185329 23 H 4.760647 3.495199 4.135271 4.126438 1.100014 21 22 23 21 C 0.000000 22 H 1.100013 0.000000 23 H 2.185329 2.462331 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): 1.1001731 0.6623552 0.5608652 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 448.0029088012 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.934893305096E-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=2.68D-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 8 -0.000263029 -0.000000086 0.000092833 2 6 0.000252186 0.000006717 -0.000138714 3 6 0.000252361 -0.000006689 -0.000138784 4 8 -0.000010764 0.000027416 0.000007350 5 8 -0.000010291 -0.000027473 0.000007181 6 6 -0.000388271 -0.000007763 0.000196414 7 1 -0.000032005 -0.000000534 0.000016598 8 6 0.000990507 0.000012654 -0.000491577 9 1 0.000130089 -0.000014021 -0.000041350 10 6 0.000990413 -0.000012295 -0.000491531 11 1 0.000130061 0.000014062 -0.000041354 12 6 -0.000387994 0.000007670 0.000196367 13 1 -0.000031962 0.000000526 0.000016591 14 6 -0.000137235 0.000003886 0.000036758 15 1 -0.000017301 -0.000001457 -0.000017004 16 1 0.000009170 -0.000001213 0.000006378 17 6 -0.000137097 -0.000003844 0.000036719 18 1 0.000009189 0.000001209 0.000006367 19 1 -0.000017289 0.000001479 -0.000017009 20 6 -0.000602152 -0.000004966 0.000337419 21 6 -0.000602309 0.000004751 0.000337427 22 1 -0.000063149 -0.000001496 0.000041462 23 1 -0.000063127 0.000001467 0.000041457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990507 RMS 0.000244245 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 = 0.013435613 at pt 95 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 12.20356 # 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 8 0 2.023253 0.000277 0.352483 2 6 0 1.619551 -1.136603 -0.377207 3 6 0 1.619092 1.136945 -0.377283 4 8 0 1.881105 -2.221771 0.107681 5 8 0 1.880204 2.222250 0.107535 6 6 0 -1.989322 1.408655 0.467599 7 1 0 -1.994085 2.510040 0.487146 8 6 0 0.932900 0.674463 -1.624769 9 1 0 0.524621 1.380013 -2.348990 10 6 0 0.933171 -0.674483 -1.624722 11 1 0 0.525177 -1.380246 -2.348896 12 6 0 -1.989296 -1.409041 0.467439 13 1 0 -1.994072 -2.510427 0.486882 14 6 0 -1.274795 0.760632 1.592616 15 1 0 -0.207388 1.125439 1.582631 16 1 0 -1.727318 1.129536 2.554243 17 6 0 -1.274676 -0.761132 1.592463 18 1 0 -1.726962 -1.130294 2.554101 19 1 0 -0.207214 -1.125775 1.582212 20 6 0 -2.595518 -0.724173 -0.515123 21 6 0 -2.595506 0.723888 -0.515057 22 1 0 -3.120696 1.231055 -1.337844 23 1 0 -3.120758 -1.231256 -1.337930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409936 0.000000 3 C 1.409936 2.273549 0.000000 4 O 2.240007 1.217011 3.403647 0.000000 5 O 2.240006 3.403647 1.217011 4.444021 0.000000 6 C 4.254121 4.496221 3.715953 5.318810 3.970493 7 H 4.738781 5.206100 3.960767 6.127897 3.903465 8 C 2.356463 2.303880 1.496987 3.505517 2.508765 9 H 3.383419 3.379373 2.268166 4.565975 2.929417 10 C 2.356463 1.496986 2.303880 2.508765 3.505517 11 H 3.383419 2.268165 3.379373 2.929415 4.565975 12 C 4.254402 3.716373 4.496228 3.971141 5.318725 13 H 4.739261 3.961352 5.206252 3.904371 6.127981 14 C 3.604607 3.982078 3.520894 4.589059 3.780980 15 H 2.784783 3.506495 2.679072 4.212018 2.781536 16 H 4.493301 4.993027 4.448860 5.498876 4.493842 17 C 3.604668 3.520956 3.982021 3.781137 4.588992 18 H 4.493264 4.448793 4.992941 4.493822 5.498808 19 H 2.784817 2.678901 3.506411 2.781461 4.212037 20 C 4.755062 4.237444 4.609306 4.761391 5.394553 21 C 4.754911 4.609462 4.237031 5.394882 4.760745 22 H 5.552678 5.385032 4.837057 6.247364 5.299112 23 H 5.552929 4.837611 5.384923 5.299957 6.247055 6 7 8 9 10 6 C 0.000000 7 H 1.101569 0.000000 8 C 3.668300 4.049292 0.000000 9 H 3.775434 3.957841 1.090408 0.000000 10 C 4.154304 4.813523 1.348946 2.216400 0.000000 11 H 4.693966 5.433612 2.216400 2.760259 1.090408 12 C 2.817696 3.919133 4.154221 4.693705 3.668450 13 H 3.919133 5.020467 4.813498 5.433370 4.049483 14 C 1.481940 2.190861 3.902936 4.376961 4.157636 15 H 2.121037 2.511870 3.433809 4.007279 3.850676 16 H 2.121470 2.499969 4.974735 5.401449 5.272232 17 C 2.546373 3.527016 4.157512 4.832910 3.902868 18 H 3.296754 4.194722 5.272093 5.950762 4.974599 19 H 3.292659 4.196573 3.850382 4.718993 3.433448 20 C 2.425319 3.438953 3.954394 4.186399 3.699369 21 C 1.342378 2.134586 3.699129 3.678179 3.954537 22 H 2.138030 2.497127 4.101678 3.785887 4.488565 23 H 3.392523 4.312492 4.488450 4.596711 4.102022 11 12 13 14 15 11 H 0.000000 12 C 3.775599 0.000000 13 H 3.957974 1.101568 0.000000 14 C 4.833092 2.546372 3.527015 0.000000 15 H 4.719323 3.292785 4.196716 1.128070 0.000000 16 H 5.950925 3.296627 4.194576 1.124986 1.803949 17 C 4.376881 1.481940 2.190862 1.521764 2.167567 18 H 5.401295 2.121480 2.499902 2.168988 2.888112 19 H 4.006839 2.121031 2.511945 2.167572 2.251214 20 C 3.678572 1.342378 2.134585 2.896812 3.677608 21 C 4.186766 2.425319 3.438953 2.487552 3.203848 22 H 4.597120 3.392524 4.312493 3.495174 4.126462 23 H 3.786435 2.138030 2.497126 3.995409 4.750938 16 17 18 19 20 16 H 0.000000 17 C 2.168993 0.000000 18 H 2.259830 1.124985 0.000000 19 H 2.888250 1.128071 1.803946 0.000000 20 C 3.689311 2.487551 3.215503 3.203762 0.000000 21 C 3.215416 2.896812 3.689457 3.677462 1.448061 22 H 4.135232 3.995410 4.760851 4.750763 2.185314 23 H 4.760674 3.495174 4.135307 4.126390 1.100010 21 22 23 21 C 0.000000 22 H 1.100010 0.000000 23 H 2.185314 2.462311 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): 1.0992924 0.6585465 0.5583632 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 447.6308523455 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.936489234321E-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=1.11D-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 8 -0.000261079 -0.000000081 0.000079765 2 6 0.000230502 0.000006453 -0.000128302 3 6 0.000230670 -0.000006431 -0.000128361 4 8 -0.000023472 0.000028079 0.000007429 5 8 -0.000023010 -0.000028132 0.000007277 6 6 -0.000357643 -0.000008443 0.000179867 7 1 -0.000029360 -0.000000581 0.000015189 8 6 0.000931897 0.000012716 -0.000449090 9 1 0.000123222 -0.000014159 -0.000035873 10 6 0.000931805 -0.000012376 -0.000449047 11 1 0.000123194 0.000014198 -0.000035877 12 6 -0.000357380 0.000008357 0.000179826 13 1 -0.000029320 0.000000574 0.000015183 14 6 -0.000114564 0.000004195 0.000023858 15 1 -0.000015900 -0.000001509 -0.000017423 16 1 0.000010716 -0.000001310 0.000004537 17 6 -0.000114431 -0.000004148 0.000023822 18 1 0.000010732 0.000001307 0.000004528 19 1 -0.000015888 0.000001532 -0.000017425 20 6 -0.000565792 -0.000005493 0.000319886 21 6 -0.000565941 0.000005282 0.000319889 22 1 -0.000059488 -0.000001630 0.000040173 23 1 -0.000059469 0.000001600 0.000040170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931897 RMS 0.000228327 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 = 0.014627597 at pt 95 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 12.46888 # 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 8 0 2.019757 0.000276 0.354663 2 6 0 1.624285 -1.136601 -0.379514 3 6 0 1.623830 1.136944 -0.379592 4 8 0 1.880789 -2.221759 0.108063 5 8 0 1.879894 2.222238 0.107914 6 6 0 -1.996439 1.408645 0.471223 7 1 0 -2.001060 2.510023 0.490740 8 6 0 0.951271 0.674462 -1.634498 9 1 0 0.551087 1.380044 -2.363199 10 6 0 0.951540 -0.674474 -1.634451 11 1 0 0.551639 -1.380267 -2.363104 12 6 0 -1.996407 -1.409032 0.471063 13 1 0 -2.001037 -2.510412 0.490475 14 6 0 -1.276925 0.760630 1.593045 15 1 0 -0.209542 1.125377 1.578311 16 1 0 -1.725144 1.129534 2.556686 17 6 0 -1.276803 -0.761129 1.592891 18 1 0 -1.724783 -1.130293 2.556542 19 1 0 -0.209365 -1.125707 1.577891 20 6 0 -2.607009 -0.724170 -0.508773 21 6 0 -2.607000 0.723881 -0.508707 22 1 0 -3.135734 1.231043 -1.329219 23 1 0 -3.135791 -1.231249 -1.329305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409929 0.000000 3 C 1.409930 2.273544 0.000000 4 O 2.239992 1.217002 3.403633 0.000000 5 O 2.239991 3.403633 1.217002 4.443997 0.000000 6 C 4.257572 4.506848 3.728814 5.323966 3.977422 7 H 4.741763 5.215202 3.972738 6.132288 3.910394 8 C 2.356470 2.303883 1.497002 3.505512 2.508775 9 H 3.383419 3.379388 2.268165 4.565986 2.929406 10 C 2.356469 1.497001 2.303884 2.508774 3.505512 11 H 3.383419 2.268165 3.379388 2.929404 4.565986 12 C 4.257848 3.729225 4.506853 3.978057 5.323881 13 H 4.742234 3.973311 5.215350 3.911282 6.132369 14 C 3.602754 3.988420 3.528071 4.590313 3.782514 15 H 2.780817 3.508924 2.682307 4.211227 2.780452 16 H 4.488698 4.997531 4.453920 5.498151 4.492970 17 C 3.602812 3.528126 3.988363 3.782663 4.590247 18 H 4.488657 4.453845 4.997445 4.492939 5.498086 19 H 2.780847 2.682131 3.508836 2.780372 4.211243 20 C 4.762069 4.253312 4.623897 4.771120 5.403140 21 C 4.761921 4.624052 4.252906 5.403466 4.770483 22 H 5.561414 5.400505 4.854286 6.257245 5.310776 23 H 5.561661 4.854831 5.400396 5.311610 6.256937 6 7 8 9 10 6 C 0.000000 7 H 1.101561 0.000000 8 C 3.696226 4.074577 0.000000 9 H 3.811123 3.991901 1.090412 0.000000 10 C 4.178975 4.834802 1.348936 2.216412 0.000000 11 H 4.722726 5.458484 2.216412 2.760312 1.090412 12 C 2.817677 3.919107 4.178893 4.722469 3.696371 13 H 3.919107 5.020434 4.834776 5.458245 4.074763 14 C 1.481927 2.190850 3.922922 4.401950 4.176400 15 H 2.121058 2.511890 3.445716 4.022302 3.861272 16 H 2.121476 2.500002 4.993627 5.426716 5.290058 17 C 2.546358 3.526999 4.176276 4.855559 3.922851 18 H 3.296750 4.194731 5.289918 5.973712 4.993486 19 H 3.292611 4.196498 3.860975 4.731730 3.445353 20 C 2.425301 3.438925 3.985572 4.223764 3.732679 21 C 1.342367 2.134563 3.732445 3.720646 3.985713 22 H 2.138020 2.497104 4.136011 3.831966 4.519952 23 H 3.392502 4.312458 4.519840 4.634745 4.136350 11 12 13 14 15 11 H 0.000000 12 C 3.811282 0.000000 13 H 3.992029 1.101560 0.000000 14 C 4.855739 2.546357 3.526998 0.000000 15 H 4.732061 3.292737 4.196641 1.128079 0.000000 16 H 5.973874 3.296623 4.194586 1.124986 1.803963 17 C 4.401867 1.481927 2.190850 1.521760 2.167525 18 H 5.426556 2.121485 2.499935 2.168985 2.888069 19 H 4.021862 2.121052 2.511965 2.167529 2.251084 20 C 3.721030 1.342367 2.134563 2.896790 3.677579 21 C 4.224124 2.425302 3.438924 2.487531 3.203849 22 H 4.635145 3.392503 4.312459 3.495152 4.126439 23 H 3.832504 2.138020 2.497103 3.995385 4.750879 16 17 18 19 20 16 H 0.000000 17 C 2.168990 0.000000 18 H 2.259827 1.124985 0.000000 19 H 2.888206 1.128080 1.803960 0.000000 20 C 3.689301 2.487530 3.215496 3.203763 0.000000 21 C 3.215409 2.896790 3.689447 3.677434 1.448051 22 H 4.135254 3.995385 4.760864 4.750705 2.185300 23 H 4.760688 3.495152 4.135329 4.126367 1.100006 21 22 23 21 C 0.000000 22 H 1.100006 0.000000 23 H 2.185300 2.462292 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): 1.0984911 0.6548319 0.5558995 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 447.2700651743 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.937980628662E-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=1.11D-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 8 -0.000258195 -0.000000076 0.000067240 2 6 0.000210148 0.000006176 -0.000118592 3 6 0.000210311 -0.000006161 -0.000118647 4 8 -0.000034812 0.000028766 0.000007203 5 8 -0.000034362 -0.000028813 0.000007069 6 6 -0.000328904 -0.000009155 0.000164407 7 1 -0.000026886 -0.000000631 0.000013877 8 6 0.000875763 0.000012798 -0.000409069 9 1 0.000116644 -0.000014310 -0.000030682 10 6 0.000875680 -0.000012474 -0.000409033 11 1 0.000116618 0.000014347 -0.000030687 12 6 -0.000328658 0.000009073 0.000164373 13 1 -0.000026848 0.000000625 0.000013872 14 6 -0.000094117 0.000004513 0.000012277 15 1 -0.000014707 -0.000001567 -0.000017705 16 1 0.000012059 -0.000001410 0.000002782 17 6 -0.000093999 -0.000004461 0.000012249 18 1 0.000012073 0.000001410 0.000002773 19 1 -0.000014696 0.000001588 -0.000017706 20 6 -0.000530617 -0.000006043 0.000303068 21 6 -0.000530764 0.000005836 0.000303071 22 1 -0.000055874 -0.000001770 0.000038932 23 1 -0.000055856 0.000001741 0.000038928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875763 RMS 0.000213262 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 = 0.015951481 at pt 95 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 12.73420 # 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 8 0 2.016066 0.000274 0.356821 2 6 0 1.628916 -1.136599 -0.381773 3 6 0 1.628463 1.136943 -0.381851 4 8 0 1.880272 -2.221749 0.108476 5 8 0 1.879385 2.222226 0.108325 6 6 0 -2.003437 1.408635 0.474780 7 1 0 -2.007896 2.510007 0.494256 8 6 0 0.969724 0.674461 -1.644082 9 1 0 0.577729 1.380074 -2.377199 10 6 0 0.969991 -0.674467 -1.644035 11 1 0 0.578277 -1.380287 -2.377102 12 6 0 -2.003399 -1.409024 0.474619 13 1 0 -2.007863 -2.510397 0.493990 14 6 0 -1.278768 0.760629 1.593267 15 1 0 -0.211434 1.125317 1.573627 16 1 0 -1.722525 1.129531 2.558973 17 6 0 -1.278644 -0.761127 1.593113 18 1 0 -1.722161 -1.130291 2.558828 19 1 0 -0.211254 -1.125641 1.573206 20 6 0 -2.618557 -0.724167 -0.502354 21 6 0 -2.618551 0.723874 -0.502287 22 1 0 -3.150964 1.231031 -1.320416 23 1 0 -3.151016 -1.231244 -1.320502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409924 0.000000 3 C 1.409924 2.273541 0.000000 4 O 2.239978 1.216994 3.403621 0.000000 5 O 2.239978 3.403620 1.216994 4.443975 0.000000 6 C 4.260728 4.517287 3.741435 5.328889 3.984034 7 H 4.744462 5.224132 3.984467 6.136464 3.916978 8 C 2.356474 2.303887 1.497015 3.505508 2.508783 9 H 3.383419 3.379402 2.268164 4.565996 2.929395 10 C 2.356474 1.497015 2.303887 2.508782 3.505508 11 H 3.383419 2.268164 3.379402 2.929394 4.565997 12 C 4.260998 3.741836 4.517291 3.984657 5.328805 13 H 4.744923 3.985028 5.224276 3.917849 6.136543 14 C 3.600399 3.994356 3.534784 4.591157 3.783550 15 H 2.776345 3.510945 2.685005 4.210077 2.778820 16 H 4.483498 5.001548 4.458433 5.496923 4.491482 17 C 3.600454 3.534835 3.994299 3.783691 4.591093 18 H 4.483454 4.458350 5.001462 4.491440 5.496860 19 H 2.776371 2.684825 3.510854 2.778735 4.210091 20 C 4.768933 4.269152 4.638473 4.780724 5.411621 21 C 4.768788 4.638626 4.268754 5.411943 4.780097 22 H 5.570106 5.416084 4.871620 6.267117 5.322422 23 H 5.570349 4.872158 5.415976 5.323245 6.266812 6 7 8 9 10 6 C 0.000000 7 H 1.101553 0.000000 8 C 3.724013 4.099749 0.000000 9 H 3.846689 4.025849 1.090417 0.000000 10 C 4.203565 4.856024 1.348927 2.216424 0.000000 11 H 4.751480 5.483372 2.216424 2.760361 1.090417 12 C 2.817659 3.919083 4.203482 4.751227 3.724153 13 H 3.919082 5.020404 4.855996 5.483136 4.099928 14 C 1.481915 2.190839 3.942534 4.426612 4.194823 15 H 2.121087 2.511908 3.457174 4.036917 3.871476 16 H 2.121479 2.500042 5.012082 5.451581 5.307478 17 C 2.546343 3.526983 4.194699 4.877934 3.942460 18 H 3.296743 4.194743 5.307337 5.996314 5.011937 19 H 3.292570 4.196426 3.871178 4.744134 3.456810 20 C 2.425285 3.438898 4.016897 4.261352 3.766109 21 C 1.342357 2.134542 3.765880 3.763256 4.017035 22 H 2.138010 2.497082 4.170683 3.878422 4.551694 23 H 3.392482 4.312427 4.551584 4.673236 4.171016 11 12 13 14 15 11 H 0.000000 12 C 3.846842 0.000000 13 H 4.025971 1.101552 0.000000 14 C 4.878112 2.546343 3.526982 0.000000 15 H 4.744465 3.292695 4.196569 1.128089 0.000000 16 H 5.996475 3.296617 4.194597 1.124987 1.803974 17 C 4.426525 1.481915 2.190840 1.521756 2.167484 18 H 5.451414 2.121488 2.499974 2.168982 2.888024 19 H 4.036476 2.121081 2.511984 2.167488 2.250958 20 C 3.763631 1.342357 2.134541 2.896771 3.677571 21 C 4.261705 2.425286 3.438898 2.487512 3.203870 22 H 4.673629 3.392483 4.312427 3.495131 4.126438 23 H 3.878949 2.138010 2.497081 3.995363 4.750842 16 17 18 19 20 16 H 0.000000 17 C 2.168987 0.000000 18 H 2.259822 1.124986 0.000000 19 H 2.888161 1.128090 1.803971 0.000000 20 C 3.689281 2.487512 3.215477 3.203785 0.000000 21 C 3.215390 2.896771 3.689426 3.677425 1.448041 22 H 4.135263 3.995363 4.760866 4.750668 2.185288 23 H 4.760690 3.495131 4.135337 4.126366 1.100003 21 22 23 21 C 0.000000 22 H 1.100003 0.000000 23 H 2.185287 2.462275 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): 1.0977703 0.6512121 0.5534754 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 446.9207093423 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= 0.000106 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) = -0.939373216004E-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 8 -0.000254557 -0.000000073 0.000055300 2 6 0.000191148 0.000005899 -0.000109605 3 6 0.000191304 -0.000005887 -0.000109652 4 8 -0.000044836 0.000029466 0.000006694 5 8 -0.000044400 -0.000029511 0.000006576 6 6 -0.000302058 -0.000009893 0.000150032 7 1 -0.000024588 -0.000000684 0.000012666 8 6 0.000822322 0.000012900 -0.000371563 9 1 0.000110372 -0.000014475 -0.000025781 10 6 0.000822243 -0.000012594 -0.000371528 11 1 0.000110347 0.000014511 -0.000025786 12 6 -0.000301824 0.000009815 0.000150002 13 1 -0.000024552 0.000000678 0.000012661 14 6 -0.000075830 0.000004841 0.000001973 15 1 -0.000013712 -0.000001629 -0.000017856 16 1 0.000013209 -0.000001512 0.000001113 17 6 -0.000075724 -0.000004786 0.000001955 18 1 0.000013220 0.000001514 0.000001105 19 1 -0.000013702 0.000001649 -0.000017856 20 6 -0.000496794 -0.000006592 0.000287029 21 6 -0.000496930 0.000006390 0.000287026 22 1 -0.000052337 -0.000001915 0.000037750 23 1 -0.000052320 0.000001886 0.000037746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822322 RMS 0.000199079 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 = 0.017421940 at pt 143 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 12.99952 # 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 8 0 2.012180 0.000273 0.358955 2 6 0 1.633439 -1.136597 -0.383981 3 6 0 1.632990 1.136942 -0.384061 4 8 0 1.879553 -2.221739 0.108919 5 8 0 1.878672 2.222215 0.108766 6 6 0 -2.010311 1.408626 0.478268 7 1 0 -2.014591 2.509991 0.497694 8 6 0 0.988253 0.674460 -1.653515 9 1 0 0.604546 1.380103 -2.390983 10 6 0 0.988518 -0.674459 -1.653467 11 1 0 0.605089 -1.380305 -2.390885 12 6 0 -2.010268 -1.409017 0.478107 13 1 0 -2.014548 -2.510384 0.497428 14 6 0 -1.280326 0.760628 1.593282 15 1 0 -0.213066 1.125259 1.568578 16 1 0 -1.719463 1.129526 2.561100 17 6 0 -1.280200 -0.761125 1.593127 18 1 0 -1.719096 -1.130287 2.560952 19 1 0 -0.212884 -1.125578 1.568158 20 6 0 -2.630152 -0.724165 -0.495866 21 6 0 -2.630148 0.723867 -0.495799 22 1 0 -3.166375 1.231019 -1.311432 23 1 0 -3.166421 -1.231240 -1.311519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409919 0.000000 3 C 1.409920 2.273539 0.000000 4 O 2.239966 1.216986 3.403610 0.000000 5 O 2.239965 3.403610 1.216986 4.443954 0.000000 6 C 4.263582 4.527532 3.753807 5.333574 3.990320 7 H 4.746874 5.232884 3.995948 6.140421 3.923210 8 C 2.356478 2.303890 1.497027 3.505504 2.508790 9 H 3.383418 3.379416 2.268162 4.566006 2.929385 10 C 2.356478 1.497027 2.303891 2.508789 3.505505 11 H 3.383418 2.268162 3.379416 2.929384 4.566007 12 C 4.263846 3.754198 4.527534 3.990930 5.333490 13 H 4.747327 3.996496 5.233024 3.924063 6.140498 14 C 3.597541 3.999882 3.541032 4.591588 3.784085 15 H 2.771372 3.512558 2.687165 4.208569 2.776641 16 H 4.477702 5.005074 4.462394 5.495187 4.489375 17 C 3.597592 3.541077 3.999825 3.784218 4.591527 18 H 4.477653 4.462304 5.004988 4.489322 5.495128 19 H 2.771393 2.686982 3.512464 2.776551 4.208581 20 C 4.775643 4.284953 4.653020 4.790190 5.419984 21 C 4.775500 4.653171 4.284561 5.420303 4.789573 22 H 5.578741 5.431757 4.889046 6.276967 5.334035 23 H 5.578980 4.889574 5.431649 5.334846 6.276665 6 7 8 9 10 6 C 0.000000 7 H 1.101545 0.000000 8 C 3.751651 4.124797 0.000000 9 H 3.882124 4.059677 1.090422 0.000000 10 C 4.228063 4.877180 1.348920 2.216436 0.000000 11 H 4.780219 5.508268 2.216436 2.760407 1.090422 12 C 2.817643 3.919059 4.227981 4.779970 3.751786 13 H 3.919059 5.020375 4.877151 5.508035 4.124970 14 C 1.481903 2.190829 3.961764 4.450939 4.212898 15 H 2.121123 2.511925 3.468180 4.051118 3.881284 16 H 2.121480 2.500086 5.030089 5.476032 5.324481 17 C 2.546329 3.526968 4.212775 4.900026 3.961688 18 H 3.296735 4.194756 5.324340 6.018557 5.029939 19 H 3.292536 4.196356 3.880985 4.756198 3.467815 20 C 2.425270 3.438872 4.048353 4.299148 3.799642 21 C 1.342349 2.134521 3.799418 3.805997 4.048489 22 H 2.138002 2.497061 4.205676 3.925238 4.583773 23 H 3.392464 4.312397 4.583664 4.712170 4.206002 11 12 13 14 15 11 H 0.000000 12 C 3.882271 0.000000 13 H 4.059794 1.101545 0.000000 14 C 4.900201 2.546329 3.526967 0.000000 15 H 4.756530 3.292661 4.196498 1.128100 0.000000 16 H 6.018716 3.296609 4.194611 1.124988 1.803981 17 C 4.450849 1.481903 2.190829 1.521753 2.167446 18 H 5.475860 2.121490 2.500019 2.168978 2.887979 19 H 4.050677 2.121118 2.512000 2.167450 2.250837 20 C 3.806363 1.342349 2.134520 2.896753 3.677581 21 C 4.299494 2.425271 3.438872 2.487495 3.203913 22 H 4.712554 3.392465 4.312398 3.495112 4.126460 23 H 3.925754 2.138002 2.497060 3.995342 4.750826 16 17 18 19 20 16 H 0.000000 17 C 2.168982 0.000000 18 H 2.259813 1.124987 0.000000 19 H 2.888115 1.128101 1.803979 0.000000 20 C 3.689250 2.487494 3.215446 3.203827 0.000000 21 C 3.215360 2.896753 3.689395 3.677436 1.448032 22 H 4.135258 3.995342 4.760855 4.750652 2.185276 23 H 4.760680 3.495112 4.135332 4.126389 1.100000 21 22 23 21 C 0.000000 22 H 1.099999 0.000000 23 H 2.185275 2.462259 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): 1.0971311 0.6476876 0.5510918 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 446.5829136129 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.940672865024E-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 8 -0.000250300 -0.000000069 0.000043954 2 6 0.000173518 0.000005600 -0.000101344 3 6 0.000173667 -0.000005592 -0.000101386 4 8 -0.000053590 0.000030190 0.000005914 5 8 -0.000053171 -0.000030230 0.000005814 6 6 -0.000277110 -0.000010650 0.000136729 7 1 -0.000022458 -0.000000740 0.000011547 8 6 0.000771707 0.000013016 -0.000336575 9 1 0.000104415 -0.000014652 -0.000021170 10 6 0.000771635 -0.000012726 -0.000336547 11 1 0.000104390 0.000014685 -0.000021176 12 6 -0.000276892 0.000010576 0.000136704 13 1 -0.000022425 0.000000734 0.000011544 14 6 -0.000059641 0.000005173 -0.000007085 15 1 -0.000012904 -0.000001697 -0.000017881 16 1 0.000014169 -0.000001615 -0.000000466 17 6 -0.000059549 -0.000005113 -0.000007097 18 1 0.000014177 0.000001619 -0.000000472 19 1 -0.000012894 0.000001714 -0.000017879 20 6 -0.000464427 -0.000007158 0.000271814 21 6 -0.000464558 0.000006961 0.000271808 22 1 -0.000048888 -0.000002065 0.000036627 23 1 -0.000048871 0.000002037 0.000036623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771707 RMS 0.000185794 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 = 0.019038901 at pt 143 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 13.26484 # 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 8 0 2.008098 0.000272 0.361061 2 6 0 1.637851 -1.136596 -0.386140 3 6 0 1.637406 1.136943 -0.386220 4 8 0 1.878626 -2.221731 0.109389 5 8 0 1.877753 2.222205 0.109234 6 6 0 -2.017059 1.408617 0.481688 7 1 0 -2.021142 2.509977 0.501054 8 6 0 1.006855 0.674461 -1.662793 9 1 0 0.631533 1.380130 -2.404545 10 6 0 1.007118 -0.674453 -1.662744 11 1 0 0.632073 -1.380321 -2.404446 12 6 0 -2.017010 -1.409010 0.481527 13 1 0 -2.021088 -2.510371 0.500788 14 6 0 -1.281602 0.760627 1.593090 15 1 0 -0.214444 1.125204 1.563171 16 1 0 -1.715964 1.129521 2.563063 17 6 0 -1.281473 -0.761122 1.592935 18 1 0 -1.715595 -1.130281 2.562914 19 1 0 -0.214260 -1.125517 1.562752 20 6 0 -2.641783 -0.724164 -0.489309 21 6 0 -2.641783 0.723861 -0.489243 22 1 0 -3.181949 1.231008 -1.302270 23 1 0 -3.181990 -1.231236 -1.302356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409915 0.000000 3 C 1.409916 2.273539 0.000000 4 O 2.239954 1.216979 3.403601 0.000000 5 O 2.239954 3.403601 1.216979 4.443936 0.000000 6 C 4.266131 4.537576 3.765924 5.338014 3.996274 7 H 4.748999 5.241454 4.007174 6.144155 3.929086 8 C 2.356481 2.303894 1.497038 3.505501 2.508796 9 H 3.383417 3.379430 2.268161 4.566016 2.929375 10 C 2.356481 1.497037 2.303894 2.508795 3.505501 11 H 3.383417 2.268161 3.379430 2.929374 4.566016 12 C 4.266389 3.766306 4.537578 3.996871 5.337931 13 H 4.749441 4.007709 5.241589 3.929921 6.144230 14 C 3.594184 4.004998 3.546814 4.591608 3.784120 15 H 2.765906 3.513766 2.688794 4.206708 2.773921 16 H 4.471315 5.008110 4.465805 5.492948 4.486652 17 C 3.594233 3.546853 4.004942 3.784245 4.591549 18 H 4.471263 4.465709 5.008024 4.486588 5.492892 19 H 2.765924 2.688608 3.513670 2.773827 4.206718 20 C 4.782189 4.300699 4.667526 4.799504 5.428218 21 C 4.782049 4.667676 4.300315 5.428532 4.798898 22 H 5.587305 5.447506 4.906545 6.286780 5.345597 23 H 5.587538 4.907064 5.447399 5.346395 6.286481 6 7 8 9 10 6 C 0.000000 7 H 1.101538 0.000000 8 C 3.779132 4.149713 0.000000 9 H 3.917421 4.093378 1.090427 0.000000 10 C 4.252460 4.898262 1.348913 2.216448 0.000000 11 H 4.808934 5.533163 2.216448 2.760452 1.090427 12 C 2.817627 3.919038 4.252378 4.808689 3.779262 13 H 3.919037 5.020348 4.898232 5.532934 4.149880 14 C 1.481891 2.190818 3.980607 4.474925 4.230620 15 H 2.121167 2.511941 3.478733 4.064903 3.890695 16 H 2.121479 2.500134 5.047641 5.500061 5.341062 17 C 2.546316 3.526954 4.230498 4.921829 3.980529 18 H 3.296723 4.194771 5.340920 6.040432 5.047488 19 H 3.292509 4.196289 3.890396 4.767921 3.478369 20 C 2.425256 3.438849 4.079923 4.337139 3.833262 21 C 1.342341 2.134501 3.833043 3.848853 4.080057 22 H 2.137995 2.497041 4.240968 3.972392 4.616168 23 H 3.392448 4.312369 4.616061 4.751527 4.241287 11 12 13 14 15 11 H 0.000000 12 C 3.917563 0.000000 13 H 4.093490 1.101537 0.000000 14 C 4.922002 2.546316 3.526953 0.000000 15 H 4.768253 3.292634 4.196430 1.128112 0.000000 16 H 6.040590 3.296598 4.194627 1.124989 1.803986 17 C 4.474832 1.481891 2.190819 1.521750 2.167409 18 H 5.499884 2.121488 2.500068 2.168973 2.887932 19 H 4.064463 2.121161 2.512015 2.167413 2.250720 20 C 3.849211 1.342341 2.134500 2.896737 3.677609 21 C 4.337478 2.425257 3.438848 2.487479 3.203974 22 H 4.751905 3.392449 4.312370 3.495095 4.126504 23 H 3.972896 2.137995 2.497040 3.995323 4.750830 16 17 18 19 20 16 H 0.000000 17 C 2.168978 0.000000 18 H 2.259802 1.124988 0.000000 19 H 2.888068 1.128113 1.803983 0.000000 20 C 3.689209 2.487479 3.215404 3.203890 0.000000 21 C 3.215318 2.896736 3.689353 3.677465 1.448024 22 H 4.135240 3.995323 4.760833 4.750657 2.185265 23 H 4.760659 3.495095 4.135314 4.126433 1.099996 21 22 23 21 C 0.000000 22 H 1.099996 0.000000 23 H 2.185264 2.462244 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): 1.0965745 0.6442583 0.5487494 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 446.2567420401 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.941885469539E-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=1.13D-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 8 -0.000245503 -0.000000065 0.000033191 2 6 0.000157252 0.000005295 -0.000093823 3 6 0.000157393 -0.000005289 -0.000093859 4 8 -0.000061116 0.000030926 0.000004868 5 8 -0.000060715 -0.000030964 0.000004784 6 6 -0.000254041 -0.000011417 0.000124490 7 1 -0.000020495 -0.000000796 0.000010524 8 6 0.000723997 0.000013152 -0.000304071 9 1 0.000098778 -0.000014837 -0.000016848 10 6 0.000723930 -0.000012876 -0.000304047 11 1 0.000098755 0.000014869 -0.000016855 12 6 -0.000253836 0.000011348 0.000124471 13 1 -0.000020463 0.000000791 0.000010522 14 6 -0.000045506 0.000005505 -0.000014918 15 1 -0.000012272 -0.000001764 -0.000017785 16 1 0.000014942 -0.000001719 -0.000001947 17 6 -0.000045427 -0.000005442 -0.000014919 18 1 0.000014947 0.000001725 -0.000001951 19 1 -0.000012262 0.000001779 -0.000017779 20 6 -0.000433588 -0.000007718 0.000257422 21 6 -0.000433712 0.000007526 0.000257414 22 1 -0.000045537 -0.000002218 0.000035560 23 1 -0.000045521 0.000002190 0.000035556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723997 RMS 0.000173401 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 = 0.020813375 at pt 143 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 13.53016 # 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 8 0 2.003821 0.000271 0.363135 2 6 0 1.642151 -1.136596 -0.388250 3 6 0 1.641709 1.136944 -0.388332 4 8 0 1.877491 -2.221723 0.109882 5 8 0 1.876626 2.222196 0.109725 6 6 0 -2.023677 1.408609 0.485042 7 1 0 -2.027546 2.509963 0.504338 8 6 0 1.025526 0.674461 -1.671911 9 1 0 0.658689 1.380157 -2.417879 10 6 0 1.025787 -0.674446 -1.671862 11 1 0 0.659224 -1.380337 -2.417779 12 6 0 -2.023622 -1.409004 0.484880 13 1 0 -2.027483 -2.510360 0.504072 14 6 0 -1.282601 0.760627 1.592695 15 1 0 -0.215577 1.125151 1.557417 16 1 0 -1.712041 1.129515 2.564861 17 6 0 -1.282471 -0.761120 1.592540 18 1 0 -1.711670 -1.130274 2.564711 19 1 0 -0.215390 -1.125458 1.557000 20 6 0 -2.653439 -0.724162 -0.482685 21 6 0 -2.653442 0.723854 -0.482618 22 1 0 -3.197670 1.230997 -1.292932 23 1 0 -3.197705 -1.231233 -1.293018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409912 0.000000 3 C 1.409912 2.273540 0.000000 4 O 2.239944 1.216972 3.403594 0.000000 5 O 2.239944 3.403593 1.216972 4.443919 0.000000 6 C 4.268374 4.547417 3.777782 5.342206 4.001893 7 H 4.750834 5.249837 4.018144 6.147664 3.934602 8 C 2.356482 2.303897 1.497047 3.505498 2.508801 9 H 3.383416 3.379443 2.268159 4.566026 2.929366 10 C 2.356482 1.497047 2.303898 2.508801 3.505498 11 H 3.383416 2.268159 3.379443 2.929365 4.566026 12 C 4.268627 3.778155 4.547417 4.002477 5.342124 13 H 4.751267 4.018666 5.249969 3.935418 6.147736 14 C 3.590339 4.009710 3.552137 4.591223 3.783663 15 H 2.759963 3.514580 2.689905 4.204504 2.770674 16 H 4.464351 5.010662 4.468674 5.490215 4.483323 17 C 3.590386 3.552172 4.009654 3.783780 4.591166 18 H 4.464297 4.468572 5.010578 4.483249 5.490162 19 H 2.759978 2.689717 3.514484 2.770577 4.204513 20 C 4.788558 4.316377 4.681978 4.808654 5.436310 21 C 4.788421 4.682126 4.316000 5.436620 4.808058 22 H 5.595780 5.463315 4.924097 6.296540 5.357089 23 H 5.596009 4.924608 5.463208 5.357874 6.296244 6 7 8 9 10 6 C 0.000000 7 H 1.101531 0.000000 8 C 3.806449 4.174491 0.000000 9 H 3.952574 4.126945 1.090432 0.000000 10 C 4.276749 4.919264 1.348908 2.216460 0.000000 11 H 4.837618 5.558052 2.216460 2.760494 1.090432 12 C 2.817612 3.919017 4.276667 4.837377 3.806574 13 H 3.919016 5.020323 4.919233 5.557826 4.174652 14 C 1.481880 2.190809 3.999066 4.498570 4.247990 15 H 2.121217 2.511955 3.488842 4.078277 3.899715 16 H 2.121476 2.500187 5.064740 5.523666 5.357220 17 C 2.546303 3.526940 4.247868 4.943342 3.998986 18 H 3.296710 4.194787 5.357077 6.061936 5.064583 19 H 3.292490 4.196224 3.899417 4.779308 3.488478 20 C 2.425244 3.438826 4.111592 4.375309 3.866952 21 C 1.342333 2.134482 3.866738 3.891809 4.111723 22 H 2.137989 2.497023 4.276533 4.019858 4.648858 23 H 3.392433 4.312343 4.648753 4.791288 4.276846 11 12 13 14 15 11 H 0.000000 12 C 3.952710 0.000000 13 H 4.127052 1.101530 0.000000 14 C 4.943512 2.546303 3.526939 0.000000 15 H 4.779637 3.292613 4.196364 1.128124 0.000000 16 H 6.062092 3.296586 4.194644 1.124991 1.803987 17 C 4.498474 1.481880 2.190809 1.521746 2.167375 18 H 5.523484 2.121485 2.500121 2.168967 2.887884 19 H 4.077840 2.121212 2.512028 2.167379 2.250609 20 C 3.892158 1.342333 2.134481 2.896721 3.677655 21 C 4.375640 2.425244 3.438826 2.487465 3.204055 22 H 4.791657 3.392434 4.312344 3.495079 4.126569 23 H 4.020351 2.137989 2.497022 3.995305 4.750853 16 17 18 19 20 16 H 0.000000 17 C 2.168972 0.000000 18 H 2.259789 1.124990 0.000000 19 H 2.888019 1.128125 1.803984 0.000000 20 C 3.689158 2.487464 3.215350 3.203971 0.000000 21 C 3.215265 2.896721 3.689301 3.677512 1.448017 22 H 4.135209 3.995305 4.760798 4.750682 2.185254 23 H 4.760625 3.495078 4.135283 4.126498 1.099993 21 22 23 21 C 0.000000 22 H 1.099993 0.000000 23 H 2.185254 2.462230 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): 1.0961006 0.6409233 0.5464484 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 445.9421594623 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= 0.000156 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) = -0.943016840544E-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=1.15D-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 8 -0.000240231 -0.000000062 0.000022964 2 6 0.000142356 0.000004988 -0.000087007 3 6 0.000142493 -0.000004985 -0.000087037 4 8 -0.000067459 0.000031663 0.000003535 5 8 -0.000067077 -0.000031696 0.000003467 6 6 -0.000232824 -0.000012182 0.000113295 7 1 -0.000018695 -0.000000853 0.000009591 8 6 0.000679207 0.000013293 -0.000273997 9 1 0.000093459 -0.000015025 -0.000012806 10 6 0.000679141 -0.000013031 -0.000273974 11 1 0.000093436 0.000015055 -0.000012813 12 6 -0.000232634 0.000012116 0.000113281 13 1 -0.000018666 0.000000848 0.000009589 14 6 -0.000033375 0.000005830 -0.000021537 15 1 -0.000011799 -0.000001831 -0.000017566 16 1 0.000015526 -0.000001820 -0.000003323 17 6 -0.000033309 -0.000005763 -0.000021530 18 1 0.000015527 0.000001826 -0.000003324 19 1 -0.000011788 0.000001845 -0.000017558 20 6 -0.000404293 -0.000008275 0.000243839 21 6 -0.000404414 0.000008089 0.000243831 22 1 -0.000042297 -0.000002370 0.000034543 23 1 -0.000042282 0.000002341 0.000034539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679207 RMS 0.000161882 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 = 0.022748233 at pt 143 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 13.79548 # 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 8 0 1.999354 0.000269 0.365171 2 6 0 1.646338 -1.136597 -0.390315 3 6 0 1.645901 1.136945 -0.390397 4 8 0 1.876149 -2.221716 0.110393 5 8 0 1.875292 2.222188 0.110234 6 6 0 -2.030164 1.408601 0.488331 7 1 0 -2.033806 2.509951 0.507549 8 6 0 1.044262 0.674463 -1.680867 9 1 0 0.686010 1.380182 -2.430980 10 6 0 1.044520 -0.674440 -1.680818 11 1 0 0.686541 -1.380352 -2.430880 12 6 0 -2.030104 -1.408998 0.488170 13 1 0 -2.033731 -2.510349 0.507283 14 6 0 -1.283337 0.760626 1.592104 15 1 0 -0.216478 1.125100 1.551334 16 1 0 -1.707715 1.129507 2.566496 17 6 0 -1.283205 -0.761117 1.591950 18 1 0 -1.707343 -1.130265 2.566344 19 1 0 -0.216290 -1.125403 1.550919 20 6 0 -2.665107 -0.724162 -0.475994 21 6 0 -2.665113 0.723848 -0.475928 22 1 0 -3.213513 1.230986 -1.283423 23 1 0 -3.213542 -1.231230 -1.283509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409909 0.000000 3 C 1.409910 2.273542 0.000000 4 O 2.239935 1.216965 3.403587 0.000000 5 O 2.239935 3.403587 1.216965 4.443904 0.000000 6 C 4.270314 4.557052 3.789382 5.346150 4.007177 7 H 4.752383 5.258035 4.028857 6.150947 3.939760 8 C 2.356483 2.303901 1.497055 3.505496 2.508806 9 H 3.383415 3.379456 2.268156 4.566035 2.929357 10 C 2.356483 1.497055 2.303901 2.508805 3.505496 11 H 3.383415 2.268156 3.379456 2.929356 4.566035 12 C 4.270561 3.789745 4.557051 4.007748 5.346070 13 H 4.752807 4.029366 5.258163 3.940558 6.151017 14 C 3.586024 4.014030 3.557016 4.590445 3.782729 15 H 2.753568 3.515019 2.690523 4.201973 2.766925 16 H 4.456834 5.012747 4.471019 5.487005 4.479410 17 C 3.586068 3.557047 4.013976 3.782840 4.590392 18 H 4.456778 4.470911 5.012664 4.479328 5.486956 19 H 2.753582 2.690334 3.514923 2.766825 4.201982 20 C 4.794742 4.331974 4.696363 4.817626 5.444250 21 C 4.794608 4.696509 4.331605 5.444555 4.817041 22 H 5.604150 5.479165 4.941684 6.306230 5.368490 23 H 5.604375 4.942184 5.479059 5.369262 6.305937 6 7 8 9 10 6 C 0.000000 7 H 1.101524 0.000000 8 C 3.833599 4.199128 0.000000 9 H 3.987579 4.160375 1.090437 0.000000 10 C 4.300925 4.940181 1.348903 2.216472 0.000000 11 H 4.866265 5.582929 2.216472 2.760535 1.090437 12 C 2.817598 3.918998 4.300844 4.866029 3.833719 13 H 3.918997 5.020300 4.940149 5.582707 4.199283 14 C 1.481869 2.190799 4.017149 4.521878 4.265015 15 H 2.121274 2.511967 3.498523 4.091256 3.908359 16 H 2.121470 2.500245 5.081391 5.546848 5.372960 17 C 2.546291 3.526927 4.264894 4.964568 4.017067 18 H 3.296693 4.194804 5.372818 6.083069 5.081231 19 H 3.292477 4.196163 3.908062 4.790368 3.498162 20 C 2.425232 3.438805 4.143342 4.413639 3.900693 21 C 1.342327 2.134464 3.900485 3.934848 4.143471 22 H 2.137983 2.497005 4.312346 4.067606 4.681818 23 H 3.392419 4.312319 4.681714 4.831425 4.312652 11 12 13 14 15 11 H 0.000000 12 C 3.987710 0.000000 13 H 4.160477 1.101523 0.000000 14 C 4.964736 2.546291 3.526926 0.000000 15 H 4.790695 3.292599 4.196301 1.128137 0.000000 16 H 6.083224 3.296570 4.194663 1.124993 1.803985 17 C 4.521781 1.481869 2.190800 1.521743 2.167342 18 H 5.546662 2.121479 2.500179 2.168961 2.887836 19 H 4.090822 2.121269 2.512040 2.167346 2.250503 20 C 3.935188 1.342327 2.134463 2.896707 3.677718 21 C 4.413964 2.425233 3.438805 2.487451 3.204155 22 H 4.831787 3.392420 4.312320 3.495064 4.126654 23 H 4.068088 2.137983 2.497005 3.995288 4.750896 16 17 18 19 20 16 H 0.000000 17 C 2.168965 0.000000 18 H 2.259772 1.124992 0.000000 19 H 2.887969 1.128138 1.803982 0.000000 20 C 3.689096 2.487451 3.215284 3.204072 0.000000 21 C 3.215200 2.896707 3.689238 3.677577 1.448010 22 H 4.135166 3.995289 4.760752 4.750727 2.185244 23 H 4.760580 3.495063 4.135238 4.126584 1.099990 21 22 23 21 C 0.000000 22 H 1.099990 0.000000 23 H 2.185244 2.462216 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): 1.0957094 0.6376807 0.5441884 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 445.6389976326 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.944072611174E-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=1.17D-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 8 -0.000234501 -0.000000059 0.000013240 2 6 0.000128793 0.000004671 -0.000080912 3 6 0.000128922 -0.000004668 -0.000080940 4 8 -0.000072643 0.000032404 0.000001929 5 8 -0.000072279 -0.000032437 0.000001878 6 6 -0.000213413 -0.000012923 0.000103124 7 1 -0.000017052 -0.000000909 0.000008746 8 6 0.000637299 0.000013446 -0.000246256 9 1 0.000088448 -0.000015218 -0.000009040 10 6 0.000637237 -0.000013198 -0.000246237 11 1 0.000088426 0.000015245 -0.000009049 12 6 -0.000213239 0.000012861 0.000103115 13 1 -0.000017023 0.000000904 0.000008745 14 6 -0.000023198 0.000006140 -0.000026956 15 1 -0.000011468 -0.000001893 -0.000017228 16 1 0.000015919 -0.000001918 -0.000004579 17 6 -0.000023149 -0.000006069 -0.000026939 18 1 0.000015916 0.000001926 -0.000004578 19 1 -0.000011457 0.000001904 -0.000017217 20 6 -0.000376549 -0.000008814 0.000231026 21 6 -0.000376660 0.000008631 0.000231013 22 1 -0.000039173 -0.000002518 0.000033561 23 1 -0.000039159 0.000002490 0.000033556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637299 RMS 0.000151203 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 = 0.024844554 at pt 143 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 14.06080 # 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 8 0 1.994699 0.000268 0.367164 2 6 0 1.650415 -1.136598 -0.392338 3 6 0 1.649982 1.136947 -0.392421 4 8 0 1.874603 -2.221709 0.110914 5 8 0 1.873753 2.222180 0.110753 6 6 0 -2.036523 1.408593 0.491561 7 1 0 -2.039921 2.509939 0.510689 8 6 0 1.063061 0.674464 -1.689659 9 1 0 0.713493 1.380208 -2.443843 10 6 0 1.063318 -0.674434 -1.689609 11 1 0 0.714019 -1.380366 -2.443742 12 6 0 -2.036458 -1.408992 0.491400 13 1 0 -2.039836 -2.510339 0.510424 14 6 0 -1.283827 0.760625 1.591330 15 1 0 -0.217167 1.125053 1.544948 16 1 0 -1.703016 1.129498 2.567971 17 6 0 -1.283694 -0.761115 1.591176 18 1 0 -1.702644 -1.130253 2.567818 19 1 0 -0.216978 -1.125351 1.544537 20 6 0 -2.676772 -0.724161 -0.469240 21 6 0 -2.676782 0.723843 -0.469174 22 1 0 -3.229453 1.230976 -1.273750 23 1 0 -3.229476 -1.231228 -1.273836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409907 0.000000 3 C 1.409908 2.273546 0.000000 4 O 2.239926 1.216958 3.403583 0.000000 5 O 2.239926 3.403582 1.216958 4.443889 0.000000 6 C 4.271957 4.566486 3.800728 5.349850 4.012132 7 H 4.753653 5.266049 4.039319 6.154008 3.944566 8 C 2.356483 2.303905 1.497062 3.505494 2.508810 9 H 3.383413 3.379469 2.268154 4.566045 2.929349 10 C 2.356483 1.497062 2.303905 2.508810 3.505494 11 H 3.383413 2.268153 3.379469 2.929348 4.566045 12 C 4.272198 3.801082 4.566484 4.012689 5.349771 13 H 4.754067 4.039814 5.266174 3.945345 6.154076 14 C 3.581265 4.017981 3.561477 4.589295 3.781344 15 H 2.746757 3.515111 2.690685 4.199139 2.762707 16 H 4.448799 5.014391 4.472870 5.483345 4.474947 17 C 3.581308 3.561504 4.017928 3.781448 4.589245 18 H 4.448742 4.472758 5.014310 4.474857 5.483301 19 H 2.746770 2.690496 3.515016 2.762605 4.199149 20 C 4.800731 4.347479 4.710671 4.826411 5.452027 21 C 4.800600 4.710815 4.347117 5.452328 4.825837 22 H 5.612398 5.495035 4.959281 6.315830 5.379781 23 H 5.612617 4.959772 5.494930 5.380539 6.315541 6 7 8 9 10 6 C 0.000000 7 H 1.101517 0.000000 8 C 3.860582 4.223624 0.000000 9 H 4.022436 4.193667 1.090442 0.000000 10 C 4.324988 4.961012 1.348899 2.216484 0.000000 11 H 4.894873 5.607791 2.216483 2.760573 1.090442 12 C 2.817585 3.918980 4.324908 4.894641 3.860698 13 H 3.918979 5.020278 4.960979 5.607572 4.223773 14 C 1.481859 2.190790 4.034873 4.544864 4.281711 15 H 2.121338 2.511978 3.507805 4.103862 3.916651 16 H 2.121461 2.500306 5.097612 5.569618 5.388299 17 C 2.546279 3.526914 4.281591 4.985518 4.034790 18 H 3.296674 4.194822 5.388157 6.103841 5.097450 19 H 3.292472 4.196104 3.916358 4.801122 3.507447 20 C 2.425221 3.438785 4.175156 4.452114 3.934469 21 C 1.342321 2.134447 3.934266 3.977951 4.175283 22 H 2.137978 2.496989 4.348375 4.115606 4.715020 23 H 3.392406 4.312296 4.714918 4.871911 4.348674 11 12 13 14 15 11 H 0.000000 12 C 4.022561 0.000000 13 H 4.193764 1.101517 0.000000 14 C 4.985683 2.546279 3.526913 0.000000 15 H 4.801445 3.292592 4.196241 1.128150 0.000000 16 H 6.103993 3.296553 4.194683 1.124995 1.803979 17 C 4.544765 1.481859 2.190791 1.521740 2.167312 18 H 5.569429 2.121470 2.500241 2.168953 2.887786 19 H 4.103432 2.121333 2.512050 2.167317 2.250404 20 C 3.978282 1.342321 2.134446 2.896694 3.677798 21 C 4.452431 2.425222 3.438785 2.487439 3.204272 22 H 4.872264 3.392407 4.312297 3.495050 4.126759 23 H 4.116075 2.137978 2.496988 3.995273 4.750958 16 17 18 19 20 16 H 0.000000 17 C 2.168957 0.000000 18 H 2.259751 1.124994 0.000000 19 H 2.887917 1.128151 1.803976 0.000000 20 C 3.689025 2.487438 3.215207 3.204190 0.000000 21 C 3.215124 2.896694 3.689164 3.677659 1.448004 22 H 4.135109 3.995273 4.760692 4.750791 2.185235 23 H 4.760524 3.495049 4.135180 4.126691 1.099988 21 22 23 21 C 0.000000 22 H 1.099988 0.000000 23 H 2.185235 2.462204 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): 1.0954002 0.6345273 0.5419681 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 445.3469255444 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.945058157791E-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=1.18D-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 8 -0.000228333 -0.000000055 0.000003955 2 6 0.000116548 0.000004345 -0.000075494 3 6 0.000116665 -0.000004349 -0.000075511 4 8 -0.000076711 0.000033139 0.000000027 5 8 -0.000076365 -0.000033166 -0.000000010 6 6 -0.000195749 -0.000013622 0.000093944 7 1 -0.000015560 -0.000000961 0.000007983 8 6 0.000598192 0.000013602 -0.000220747 9 1 0.000083735 -0.000015407 -0.000005539 10 6 0.000598133 -0.000013364 -0.000220730 11 1 0.000083713 0.000015434 -0.000005547 12 6 -0.000195588 0.000013563 0.000093940 13 1 -0.000015536 0.000000957 0.000007983 14 6 -0.000014911 0.000006426 -0.000031186 15 1 -0.000011257 -0.000001950 -0.000016770 16 1 0.000016118 -0.000002006 -0.000005706 17 6 -0.000014879 -0.000006352 -0.000031157 18 1 0.000016111 0.000002015 -0.000005701 19 1 -0.000011244 0.000001957 -0.000016758 20 6 -0.000350325 -0.000009319 0.000218921 21 6 -0.000350432 0.000009144 0.000218910 22 1 -0.000036169 -0.000002657 0.000032599 23 1 -0.000036156 0.000002630 0.000032594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598192 RMS 0.000141322 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 = 0.027100394 at pt 143 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 14.32612 # 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 8 0 1.989867 0.000266 0.369103 2 6 0 1.654386 -1.136600 -0.394324 3 6 0 1.653956 1.136950 -0.394408 4 8 0 1.872857 -2.221703 0.111437 5 8 0 1.872016 2.222173 0.111275 6 6 0 -2.042757 1.408586 0.494736 7 1 0 -2.045898 2.509928 0.513766 8 6 0 1.081924 0.674467 -1.698286 9 1 0 0.741136 1.380232 -2.456464 10 6 0 1.082179 -0.674429 -1.698236 11 1 0 0.741658 -1.380379 -2.456363 12 6 0 -2.042686 -1.408987 0.494576 13 1 0 -2.045803 -2.510330 0.513501 14 6 0 -1.284095 0.760625 1.590388 15 1 0 -0.217671 1.125009 1.538293 16 1 0 -1.697983 1.129488 2.569293 17 6 0 -1.283961 -0.761112 1.590235 18 1 0 -1.697613 -1.130240 2.569139 19 1 0 -0.217481 -1.125302 1.537887 20 6 0 -2.688421 -0.724161 -0.462425 21 6 0 -2.688434 0.723837 -0.462359 22 1 0 -3.245461 1.230966 -1.263925 23 1 0 -3.245478 -1.231226 -1.264011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409906 0.000000 3 C 1.409906 2.273550 0.000000 4 O 2.239918 1.216952 3.403579 0.000000 5 O 2.239918 3.403578 1.216952 4.443876 0.000000 6 C 4.273314 4.575726 3.811831 5.353313 4.016767 7 H 4.754653 5.273888 4.049540 6.156854 3.949032 8 C 2.356482 2.303908 1.497068 3.505492 2.508814 9 H 3.383411 3.379481 2.268150 4.566054 2.929341 10 C 2.356482 1.497067 2.303908 2.508814 3.505492 11 H 3.383411 2.268150 3.379481 2.929340 4.566054 12 C 4.273549 3.812176 4.575724 4.017311 5.353236 13 H 4.755058 4.050022 5.274009 3.949792 6.156921 14 C 3.576102 4.021594 3.565555 4.587802 3.779542 15 H 2.739575 3.514894 2.690439 4.196035 2.758068 16 H 4.440294 5.015631 4.474268 5.479274 4.469978 17 C 3.576144 3.565578 4.021542 3.779639 4.587755 18 H 4.440237 4.474154 5.015553 4.469883 5.479235 19 H 2.739589 2.690252 3.514801 2.757965 4.196047 20 C 4.806518 4.362880 4.724892 4.834999 5.459634 21 C 4.806390 4.725034 4.362526 5.459929 4.834436 22 H 5.620504 5.510905 4.976866 6.325324 5.390940 23 H 5.620718 4.977346 5.510801 5.391684 6.325039 6 7 8 9 10 6 C 0.000000 7 H 1.101510 0.000000 8 C 3.887405 4.247984 0.000000 9 H 4.057148 4.226823 1.090447 0.000000 10 C 4.348943 4.981761 1.348896 2.216495 0.000000 11 H 4.923442 5.632638 2.216495 2.760611 1.090447 12 C 2.817573 3.918963 4.348864 4.923215 3.887516 13 H 3.918962 5.020258 4.981728 5.632423 4.248127 14 C 1.481849 2.190781 4.052265 4.567547 4.298102 15 H 2.121407 2.511986 3.516729 4.116131 3.924628 16 H 2.121450 2.500371 5.113430 5.591995 5.403260 17 C 2.546268 3.526902 4.297984 5.006211 4.052181 18 H 3.296651 4.194840 5.403120 6.124267 5.113267 19 H 3.292474 4.196049 3.924339 4.811600 3.516375 20 C 2.425211 3.438766 4.207020 4.490715 3.968265 21 C 1.342316 2.134430 3.968067 4.021102 4.207144 22 H 2.137974 2.496974 4.384590 4.163819 4.748434 23 H 3.392394 4.312274 4.748333 4.912713 4.384882 11 12 13 14 15 11 H 0.000000 12 C 4.057269 0.000000 13 H 4.226916 1.101510 0.000000 14 C 5.006372 2.546268 3.526901 0.000000 15 H 4.811918 3.292592 4.196183 1.128163 0.000000 16 H 6.124418 3.296532 4.194703 1.124997 1.803969 17 C 4.567447 1.481848 2.190781 1.521737 2.167285 18 H 5.591805 2.121459 2.500307 2.168944 2.887736 19 H 4.115707 2.121402 2.512057 2.167289 2.250311 20 C 4.021424 1.342316 2.134430 2.896681 3.677895 21 C 4.491025 2.425212 3.438766 2.487427 3.204407 22 H 4.913059 3.392395 4.312275 3.495036 4.126884 23 H 4.164276 2.137974 2.496973 3.995258 4.751039 16 17 18 19 20 16 H 0.000000 17 C 2.168948 0.000000 18 H 2.259727 1.124996 0.000000 19 H 2.887865 1.128164 1.803966 0.000000 20 C 3.688943 2.487426 3.215118 3.204326 0.000000 21 C 3.215037 2.896681 3.689080 3.677759 1.447998 22 H 4.135039 3.995258 4.760620 4.750875 2.185227 23 H 4.760455 3.495036 4.135109 4.126817 1.099985 21 22 23 21 C 0.000000 22 H 1.099985 0.000000 23 H 2.185226 2.462192 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): 1.0951714 0.6314584 0.5397852 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 445.0654272327 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.945978540742E-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=1.19D-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 8 -0.000221729 -0.000000051 -0.000004925 2 6 0.000105554 0.000004018 -0.000070737 3 6 0.000105666 -0.000004023 -0.000070752 4 8 -0.000079690 0.000033863 -0.000002154 5 8 -0.000079360 -0.000033889 -0.000002176 6 6 -0.000179759 -0.000014253 0.000085722 7 1 -0.000014216 -0.000001009 0.000007302 8 6 0.000561768 0.000013760 -0.000197346 9 1 0.000079304 -0.000015594 -0.000002290 10 6 0.000561713 -0.000013535 -0.000197331 11 1 0.000079283 0.000015619 -0.000002300 12 6 -0.000179612 0.000014196 0.000085723 13 1 -0.000014191 0.000001005 0.000007302 14 6 -0.000008440 0.000006673 -0.000034250 15 1 -0.000011141 -0.000001996 -0.000016201 16 1 0.000016126 -0.000002084 -0.000006686 17 6 -0.000008420 -0.000006596 -0.000034212 18 1 0.000016114 0.000002094 -0.000006678 19 1 -0.000011128 0.000002001 -0.000016184 20 6 -0.000325582 -0.000009780 0.000207457 21 6 -0.000325687 0.000009608 0.000207446 22 1 -0.000033293 -0.000002783 0.000031637 23 1 -0.000033281 0.000002756 0.000031632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561768 RMS 0.000132186 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 = 0.029509402 at pt 143 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 14.59144 # 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 8 0 1.984867 0.000265 0.370981 2 6 0 1.658258 -1.136602 -0.396281 3 6 0 1.657832 1.136953 -0.396365 4 8 0 1.870923 -2.221698 0.111951 5 8 0 1.870089 2.222166 0.111788 6 6 0 -2.048874 1.408579 0.497865 7 1 0 -2.051745 2.509917 0.516785 8 6 0 1.100852 0.674469 -1.706750 9 1 0 0.768938 1.380256 -2.468842 10 6 0 1.101105 -0.674424 -1.706699 11 1 0 0.769456 -1.380391 -2.468740 12 6 0 -2.048797 -1.408982 0.497705 13 1 0 -2.051639 -2.510322 0.516522 14 6 0 -1.284171 0.760624 1.589299 15 1 0 -0.218018 1.124968 1.531412 16 1 0 -1.692666 1.129476 2.570474 17 6 0 -1.284036 -0.761109 1.589148 18 1 0 -1.692299 -1.130223 2.570320 19 1 0 -0.217829 -1.125257 1.531012 20 6 0 -2.700039 -0.724161 -0.455554 21 6 0 -2.700055 0.723831 -0.455488 22 1 0 -3.261505 1.230955 -1.253961 23 1 0 -3.261515 -1.231225 -1.254047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409905 0.000000 3 C 1.409905 2.273556 0.000000 4 O 2.239910 1.216946 3.403576 0.000000 5 O 2.239910 3.403576 1.216946 4.443864 0.000000 6 C 4.274402 4.584787 3.822708 5.356552 4.021101 7 H 4.755402 5.281564 4.059536 6.159496 3.953177 8 C 2.356480 2.303912 1.497073 3.505491 2.508818 9 H 3.383408 3.379493 2.268147 4.566063 2.929334 10 C 2.356479 1.497072 2.303912 2.508818 3.505491 11 H 3.383408 2.268147 3.379493 2.929334 4.566063 12 C 4.274632 3.823043 4.584785 4.021631 5.356476 13 H 4.755797 4.060006 5.281681 3.953918 6.159561 14 C 3.570582 4.024908 3.569295 4.586003 3.777367 15 H 2.732080 3.514415 2.689848 4.192698 2.753065 16 H 4.431381 5.016517 4.475269 5.474840 4.464565 17 C 3.570623 3.569316 4.024859 3.777459 4.585960 18 H 4.431325 4.475153 5.016442 4.464464 5.474806 19 H 2.732095 2.689663 3.514326 2.752962 4.192713 20 C 4.812098 4.378170 4.739018 4.843384 5.467064 21 C 4.811974 4.739157 4.377824 5.467355 4.842833 22 H 5.628450 5.526754 4.994415 6.334694 5.401947 23 H 5.628659 4.994885 5.526650 5.402675 6.334412 6 7 8 9 10 6 C 0.000000 7 H 1.101504 0.000000 8 C 3.914080 4.272218 0.000000 9 H 4.091726 4.259855 1.090453 0.000000 10 C 4.372799 5.002436 1.348893 2.216507 0.000000 11 H 4.951978 5.657476 2.216507 2.760646 1.090453 12 C 2.817562 3.918947 4.372720 4.951756 3.914187 13 H 3.918946 5.020239 5.002402 5.657265 4.272356 14 C 1.481838 2.190772 4.069361 4.589958 4.314222 15 H 2.121482 2.511992 3.525345 4.128109 3.932335 16 H 2.121437 2.500439 5.128881 5.614009 5.417880 17 C 2.546257 3.526890 4.314107 5.026672 4.069278 18 H 3.296625 4.194857 5.417743 6.144376 5.128718 19 H 3.292483 4.195998 3.932053 4.821840 3.524998 20 C 2.425202 3.438748 4.238918 4.529426 4.002065 21 C 1.342311 2.134414 4.001873 4.064284 4.239040 22 H 2.137971 2.496959 4.420956 4.212208 4.782029 23 H 3.392383 4.312254 4.781930 4.953797 4.421240 11 12 13 14 15 11 H 0.000000 12 C 4.091841 0.000000 13 H 4.259942 1.101504 0.000000 14 C 5.026829 2.546256 3.526889 0.000000 15 H 4.822151 3.292598 4.196129 1.128175 0.000000 16 H 6.144523 3.296509 4.194724 1.125000 1.803956 17 C 4.589858 1.481838 2.190772 1.521734 2.167260 18 H 5.613818 2.121445 2.500377 2.168934 2.887685 19 H 4.127692 2.121477 2.512061 2.167264 2.250226 20 C 4.064597 1.342311 2.134414 2.896669 3.678007 21 C 4.529728 2.425203 3.438748 2.487415 3.204557 22 H 4.954136 3.392384 4.312254 3.495023 4.127026 23 H 4.212654 2.137971 2.496959 3.995243 4.751136 16 17 18 19 20 16 H 0.000000 17 C 2.168938 0.000000 18 H 2.259699 1.124999 0.000000 19 H 2.887810 1.128176 1.803953 0.000000 20 C 3.688851 2.487415 3.215018 3.204479 0.000000 21 C 3.214938 2.896669 3.688984 3.677874 1.447993 22 H 4.134956 3.995243 4.760536 4.750976 2.185218 23 H 4.760374 3.495023 4.135024 4.126961 1.099982 21 22 23 21 C 0.000000 22 H 1.099982 0.000000 23 H 2.185218 2.462180 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): 1.0950209 0.6284678 0.5376365 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 444.7937934769 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.946838466267E-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=1.20D-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 8 -0.000214702 -0.000000051 -0.000013449 2 6 0.000095760 0.000003697 -0.000066594 3 6 0.000095870 -0.000003703 -0.000066606 4 8 -0.000081628 0.000034568 -0.000004610 5 8 -0.000081318 -0.000034590 -0.000004621 6 6 -0.000165357 -0.000014791 0.000078420 7 1 -0.000013012 -0.000001051 0.000006697 8 6 0.000527882 0.000013918 -0.000175918 9 1 0.000075139 -0.000015774 0.000000719 10 6 0.000527833 -0.000013703 -0.000175906 11 1 0.000075118 0.000015797 0.000000709 12 6 -0.000165218 0.000014737 0.000078422 13 1 -0.000012989 0.000001046 0.000006697 14 6 -0.000003672 0.000006875 -0.000036191 15 1 -0.000011096 -0.000002029 -0.000015524 16 1 0.000015945 -0.000002147 -0.000007511 17 6 -0.000003666 -0.000006795 -0.000036144 18 1 0.000015929 0.000002159 -0.000007498 19 1 -0.000011080 0.000002031 -0.000015506 20 6 -0.000302275 -0.000010170 0.000196556 21 6 -0.000302374 0.000010004 0.000196545 22 1 -0.000030551 -0.000002890 0.000030661 23 1 -0.000030539 0.000002863 0.000030653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527882 RMS 0.000123741 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 = 0.032065461 at pt 143 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 14.85676 # 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 8 0 1.979711 0.000264 0.372785 2 6 0 1.662040 -1.136605 -0.398217 3 6 0 1.661618 1.136957 -0.398301 4 8 0 1.868810 -2.221693 0.112445 5 8 0 1.867985 2.222159 0.112281 6 6 0 -2.054883 1.408573 0.500956 7 1 0 -2.057473 2.509907 0.519758 8 6 0 1.119849 0.674472 -1.715052 9 1 0 0.796901 1.380279 -2.480976 10 6 0 1.120099 -0.674419 -1.715002 11 1 0 0.797414 -1.380402 -2.480874 12 6 0 -2.054800 -1.408978 0.500797 13 1 0 -2.057356 -2.510314 0.519496 14 6 0 -1.284092 0.760624 1.588089 15 1 0 -0.218247 1.124931 1.524353 16 1 0 -1.687123 1.129463 2.571529 17 6 0 -1.283957 -0.761106 1.587939 18 1 0 -1.686761 -1.130205 2.571375 19 1 0 -0.218059 -1.125217 1.523962 20 6 0 -2.711609 -0.724162 -0.448631 21 6 0 -2.711630 0.723826 -0.448565 22 1 0 -3.277549 1.230945 -1.243876 23 1 0 -3.277552 -1.231224 -1.243962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409904 0.000000 3 C 1.409904 2.273562 0.000000 4 O 2.239903 1.216941 3.403575 0.000000 5 O 2.239903 3.403574 1.216941 4.443852 0.000000 6 C 4.275244 4.593686 3.833382 5.359583 4.025156 7 H 4.755919 5.289093 4.069331 6.161951 3.957026 8 C 2.356477 2.303915 1.497077 3.505490 2.508822 9 H 3.383405 3.379505 2.268143 4.566072 2.929328 10 C 2.356476 1.497076 2.303915 2.508822 3.505490 11 H 3.383405 2.268143 3.379505 2.929328 4.566072 12 C 4.275468 3.833707 4.593683 4.025673 5.359510 13 H 4.756304 4.069788 5.289206 3.957748 6.162014 14 C 3.564762 4.027975 3.572755 4.583943 3.774875 15 H 2.724336 3.513730 2.688984 4.189174 2.747766 16 H 4.422131 5.017105 4.475937 5.470101 4.458776 17 C 3.564803 3.572774 4.027929 3.774962 4.583905 18 H 4.422078 4.475822 5.017035 4.458673 5.470074 19 H 2.724355 2.688804 3.513646 2.747665 4.189194 20 C 4.817469 4.393342 4.753043 4.851561 5.474314 21 C 4.817348 4.753180 4.393005 5.474599 4.851023 22 H 5.636218 5.542560 5.011906 6.343921 5.412780 23 H 5.636421 5.012365 5.542456 5.413493 6.343642 6 7 8 9 10 6 C 0.000000 7 H 1.101498 0.000000 8 C 3.940624 4.296344 0.000000 9 H 4.126184 4.292775 1.090458 0.000000 10 C 4.396570 5.023051 1.348891 2.216518 0.000000 11 H 4.980490 5.682312 2.216518 2.760681 1.090458 12 C 2.817551 3.918932 4.396493 4.980273 3.940727 13 H 3.918931 5.020221 5.023016 5.682105 4.296476 14 C 1.481828 2.190763 4.086208 4.612135 4.330114 15 H 2.121561 2.511995 3.533717 4.139853 3.939828 16 H 2.121420 2.500510 5.144015 5.635698 5.432203 17 C 2.546246 3.526878 4.330003 5.046937 4.086126 18 H 3.296595 4.194875 5.432069 6.164199 5.143853 19 H 3.292500 4.195950 3.939554 4.831892 3.533379 20 C 2.425194 3.438732 4.270840 4.568232 4.035859 21 C 1.342306 2.134399 4.035673 4.107482 4.270959 22 H 2.137967 2.496945 4.457441 4.260735 4.815774 23 H 3.392372 4.312234 4.815676 4.995129 4.457717 11 12 13 14 15 11 H 0.000000 12 C 4.126294 0.000000 13 H 4.292857 1.101497 0.000000 14 C 5.047090 2.546245 3.526877 0.000000 15 H 4.832194 3.292611 4.196077 1.128188 0.000000 16 H 6.164343 3.296483 4.194745 1.125003 1.803939 17 C 4.612036 1.481828 2.190763 1.521730 2.167237 18 H 5.635507 2.121428 2.500450 2.168923 2.887633 19 H 4.139445 2.121557 2.512062 2.167241 2.250148 20 C 4.107786 1.342306 2.134398 2.896657 3.678133 21 C 4.568527 2.425194 3.438732 2.487404 3.204723 22 H 4.995460 3.392373 4.312235 3.495011 4.127185 23 H 4.261167 2.137967 2.496945 3.995229 4.751250 16 17 18 19 20 16 H 0.000000 17 C 2.168927 0.000000 18 H 2.259668 1.125002 0.000000 19 H 2.887755 1.128188 1.803936 0.000000 20 C 3.688749 2.487403 3.214906 3.204647 0.000000 21 C 3.214829 2.896657 3.688878 3.678004 1.447988 22 H 4.134860 3.995229 4.760438 4.751095 2.185210 23 H 4.760282 3.495010 4.134926 4.127122 1.099979 21 22 23 21 C 0.000000 22 H 1.099979 0.000000 23 H 2.185210 2.462169 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): 1.0949458 0.6255479 0.5355178 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 444.5311297015 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.947642271233E-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= 7 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 8 -0.000207271 -0.000000044 -0.000021645 2 6 0.000087077 0.000003374 -0.000063017 3 6 0.000087184 -0.000003378 -0.000063037 4 8 -0.000082577 0.000035251 -0.000007322 5 8 -0.000082280 -0.000035278 -0.000007311 6 6 -0.000152434 -0.000015215 0.000071975 7 1 -0.000011931 -0.000001084 0.000006163 8 6 0.000496383 0.000014076 -0.000156325 9 1 0.000071223 -0.000015948 0.000003500 10 6 0.000496313 -0.000013872 -0.000156309 11 1 0.000071200 0.000015969 0.000003491 12 6 -0.000152300 0.000015161 0.000071975 13 1 -0.000011904 0.000001079 0.000006158 14 6 -0.000000466 0.000007025 -0.000037068 15 1 -0.000011094 -0.000002051 -0.000014753 16 1 0.000015583 -0.000002192 -0.000008171 17 6 -0.000000478 -0.000006941 -0.000037007 18 1 0.000015563 0.000002204 -0.000008152 19 1 -0.000011075 0.000002049 -0.000014732 20 6 -0.000280367 -0.000010487 0.000186154 21 6 -0.000280462 0.000010330 0.000186142 22 1 -0.000027951 -0.000002975 0.000029651 23 1 -0.000027935 0.000002948 0.000029639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496383 RMS 0.000115928 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 = 0.034760303 at pt 143 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 15.12209 # 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 8 0 1.974416 0.000262 0.374503 2 6 0 1.665742 -1.136608 -0.400142 3 6 0 1.665325 1.136962 -0.400226 4 8 0 1.866534 -2.221688 0.112904 5 8 0 1.865717 2.222153 0.112740 6 6 0 -2.060797 1.408567 0.504021 7 1 0 -2.063096 2.509898 0.522695 8 6 0 1.138920 0.674475 -1.723197 9 1 0 0.825027 1.380301 -2.492866 10 6 0 1.139167 -0.674414 -1.723147 11 1 0 0.825534 -1.380412 -2.492763 12 6 0 -2.060708 -1.408974 0.503863 13 1 0 -2.062966 -2.510307 0.522433 14 6 0 -1.283898 0.760624 1.586786 15 1 0 -0.218397 1.124897 1.517170 16 1 0 -1.681418 1.129448 2.572476 17 6 0 -1.283764 -0.761103 1.586639 18 1 0 -1.681064 -1.130184 2.572321 19 1 0 -0.218210 -1.125181 1.516790 20 6 0 -2.723120 -0.724163 -0.441663 21 6 0 -2.723144 0.723820 -0.441597 22 1 0 -3.293560 1.230935 -1.233688 23 1 0 -3.293553 -1.231224 -1.233776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409903 0.000000 3 C 1.409904 2.273570 0.000000 4 O 2.239896 1.216935 3.403574 0.000000 5 O 2.239896 3.403573 1.216935 4.443841 0.000000 6 C 4.275867 4.602447 3.843880 5.362429 4.028962 7 H 4.756231 5.296496 4.078953 6.164237 3.960610 8 C 2.356473 2.303919 1.497080 3.505489 2.508826 9 H 3.383402 3.379516 2.268139 4.566081 2.929323 10 C 2.356473 1.497080 2.303919 2.508825 3.505489 11 H 3.383402 2.268139 3.379516 2.929322 4.566081 12 C 4.276085 3.844195 4.602443 4.029463 5.362356 13 H 4.756605 4.079394 5.296605 3.961311 6.164298 14 C 3.558706 4.030849 3.575998 4.581673 3.772128 15 H 2.716417 3.512901 2.687929 4.185515 2.742248 16 H 4.412626 5.017465 4.476350 5.465123 4.452693 17 C 3.558748 3.576016 4.030808 3.772211 4.581640 18 H 4.412578 4.476236 5.017400 4.452590 5.465103 19 H 2.716441 2.687757 3.512826 2.742149 4.185541 20 C 4.822630 4.408395 4.766964 4.859531 5.481383 21 C 4.822513 4.767100 4.408068 5.481663 4.859006 22 H 5.643793 5.558303 5.029317 6.352990 5.423423 23 H 5.643989 5.029762 5.558199 5.424119 6.352714 6 7 8 9 10 6 C 0.000000 7 H 1.101492 0.000000 8 C 3.967062 4.320384 0.000000 9 H 4.160542 4.325604 1.090463 0.000000 10 C 4.420277 5.043623 1.348889 2.216530 0.000000 11 H 5.008994 5.707161 2.216530 2.760713 1.090463 12 C 2.817541 3.918918 4.420201 5.008783 3.967159 13 H 3.918917 5.020204 5.043586 5.706957 4.320508 14 C 1.481818 2.190754 4.102860 4.634127 4.345829 15 H 2.121644 2.511995 3.541916 4.151428 3.947171 16 H 2.121401 2.500584 5.158887 5.657109 5.446283 17 C 2.546235 3.526866 4.345722 5.067048 4.102779 18 H 3.296562 4.194891 5.446153 6.183781 5.158728 19 H 3.292522 4.195906 3.946908 4.841810 3.541590 20 C 2.425186 3.438716 4.302775 4.607119 4.069636 21 C 1.342302 2.134384 4.069457 4.150686 4.302892 22 H 2.137964 2.496932 4.494012 4.309362 4.849638 23 H 3.392362 4.312216 4.849540 5.036673 4.494278 11 12 13 14 15 11 H 0.000000 12 C 4.160646 0.000000 13 H 4.325679 1.101491 0.000000 14 C 5.067195 2.546235 3.526865 0.000000 15 H 4.842100 3.292629 4.196027 1.128199 0.000000 16 H 6.183919 3.296454 4.194767 1.125006 1.803919 17 C 4.634027 1.481818 2.190754 1.521727 2.167217 18 H 5.656919 2.121409 2.500526 2.168910 2.887582 19 H 4.151032 2.121640 2.512060 2.167221 2.250078 20 C 4.150978 1.342302 2.134384 2.896646 3.678272 21 C 4.607407 2.425186 3.438716 2.487393 3.204901 22 H 5.036997 3.392363 4.312216 3.494998 4.127359 23 H 4.309778 2.137964 2.496931 3.995215 4.751378 16 17 18 19 20 16 H 0.000000 17 C 2.168914 0.000000 18 H 2.259632 1.125005 0.000000 19 H 2.887698 1.128200 1.803916 0.000000 20 C 3.688638 2.487393 3.214784 3.204829 0.000000 21 C 3.214710 2.896646 3.688762 3.678149 1.447983 22 H 4.134753 3.995215 4.760329 4.751230 2.185203 23 H 4.760179 3.494998 4.134816 4.127298 1.099976 21 22 23 21 C 0.000000 22 H 1.099976 0.000000 23 H 2.185203 2.462158 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): 1.0949429 0.6226900 0.5334242 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 444.2763837333 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.948393928701E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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 8 -0.000199510 -0.000000044 -0.000029495 2 6 0.000079466 0.000003059 -0.000059980 3 6 0.000079534 -0.000003064 -0.000059985 4 8 -0.000082627 0.000035907 -0.000010238 5 8 -0.000082326 -0.000035933 -0.000010229 6 6 -0.000140888 -0.000015503 0.000066348 7 1 -0.000010979 -0.000001107 0.000005697 8 6 0.000467066 0.000014229 -0.000138418 9 1 0.000067527 -0.000016113 0.000006076 10 6 0.000467015 -0.000014031 -0.000138407 11 1 0.000067505 0.000016131 0.000006062 12 6 -0.000140762 0.000015452 0.000066341 13 1 -0.000010957 0.000001103 0.000005695 14 6 0.000001342 0.000007113 -0.000036971 15 1 -0.000011110 -0.000002053 -0.000013905 16 1 0.000015062 -0.000002221 -0.000008658 17 6 0.000001323 -0.000007024 -0.000036904 18 1 0.000015034 0.000002232 -0.000008633 19 1 -0.000011083 0.000002048 -0.000013881 20 6 -0.000259776 -0.000010700 0.000176157 21 6 -0.000259880 0.000010547 0.000176154 22 1 -0.000025492 -0.000003034 0.000028593 23 1 -0.000025483 0.000003005 0.000028581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467066 RMS 0.000108695 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 = 0.037581965 at pt 143 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 15.38741 # 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 8 0 1.968996 0.000261 0.376124 2 6 0 1.669380 -1.136612 -0.402066 3 6 0 1.668966 1.136966 -0.402150 4 8 0 1.864110 -2.221683 0.113316 5 8 0 1.863302 2.222146 0.113151 6 6 0 -2.066630 1.408561 0.507071 7 1 0 -2.068632 2.509889 0.525609 8 6 0 1.158072 0.674478 -1.731190 9 1 0 0.853319 1.380323 -2.504514 10 6 0 1.158317 -0.674409 -1.731140 11 1 0 0.853821 -1.380422 -2.504411 12 6 0 -2.066535 -1.408970 0.506913 13 1 0 -2.068490 -2.510300 0.525347 14 6 0 -1.283632 0.760623 1.585423 15 1 0 -0.218511 1.124868 1.509922 16 1 0 -1.675620 1.129433 2.573335 17 6 0 -1.283499 -0.761100 1.585279 18 1 0 -1.675275 -1.130160 2.573181 19 1 0 -0.218326 -1.125149 1.509555 20 6 0 -2.734556 -0.724164 -0.434656 21 6 0 -2.734585 0.723815 -0.434590 22 1 0 -3.309499 1.230924 -1.223421 23 1 0 -3.309483 -1.231224 -1.223510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409903 0.000000 3 C 1.409904 2.273578 0.000000 4 O 2.239889 1.216930 3.403574 0.000000 5 O 2.239889 3.403573 1.216930 4.443830 0.000000 6 C 4.276300 4.611096 3.854235 5.365113 4.032550 7 H 4.756366 5.303798 4.088434 6.166378 3.963965 8 C 2.356468 2.303922 1.497082 3.505488 2.508829 9 H 3.383398 3.379527 2.268135 4.566090 2.929318 10 C 2.356468 1.497082 2.303922 2.508828 3.505488 11 H 3.383398 2.268135 3.379527 2.929318 4.566090 12 C 4.276511 3.854540 4.611091 4.033038 5.365042 13 H 4.756729 4.088861 5.303902 3.964645 6.166436 14 C 3.552484 4.033595 3.579095 4.579250 3.769194 15 H 2.708399 3.511996 2.686771 4.181773 2.736592 16 H 4.402953 5.017668 4.476587 5.459978 4.446403 17 C 3.552528 3.579112 4.033557 3.769273 4.579222 18 H 4.402911 4.476477 5.017610 4.446302 5.459966 19 H 2.708430 2.686607 3.511930 2.736496 4.181806 20 C 4.827583 4.423327 4.780782 4.867296 5.488273 21 C 4.827469 4.780915 4.423009 5.488548 4.866783 22 H 5.651158 5.573964 5.046625 6.361886 5.433858 23 H 5.651347 5.047058 5.573860 5.434536 6.361614 6 7 8 9 10 6 C 0.000000 7 H 1.101486 0.000000 8 C 3.993419 4.344363 0.000000 9 H 4.194824 4.358367 1.090468 0.000000 10 C 4.443943 5.064175 1.348888 2.216541 0.000000 11 H 5.037508 5.732039 2.216541 2.760744 1.090468 12 C 2.817531 3.918904 4.443867 5.037301 3.993511 13 H 3.918904 5.020189 5.064136 5.731838 4.344480 14 C 1.481807 2.190745 4.119376 4.655982 4.361424 15 H 2.121730 2.511992 3.550020 4.162905 3.954432 16 H 2.121379 2.500660 5.173561 5.678295 5.460179 17 C 2.546224 3.526855 4.361321 5.087051 4.119298 18 H 3.296525 4.194907 5.460054 6.203169 5.173406 19 H 3.292550 4.195865 3.954183 4.851656 3.549706 20 C 2.425178 3.438700 4.334715 4.646076 4.103389 21 C 1.342298 2.134370 4.103216 4.193882 4.334830 22 H 2.137961 2.496919 4.530634 4.358047 4.883590 23 H 3.392352 4.312197 4.883491 5.078392 4.530890 11 12 13 14 15 11 H 0.000000 12 C 4.194922 0.000000 13 H 4.358436 1.101486 0.000000 14 C 5.087192 2.546224 3.526854 0.000000 15 H 4.851932 3.292652 4.195981 1.128210 0.000000 16 H 6.203302 3.296422 4.194789 1.125009 1.803895 17 C 4.655885 1.481807 2.190745 1.521724 2.167200 18 H 5.678107 2.121387 2.500605 2.168897 2.887531 19 H 4.162522 2.121726 2.512054 2.167203 2.250017 20 C 4.194164 1.342298 2.134369 2.896635 3.678422 21 C 4.646357 2.425178 3.438700 2.487382 3.205089 22 H 5.078710 3.392353 4.312198 3.494985 4.127544 23 H 4.358448 2.137961 2.496918 3.995201 4.751518 16 17 18 19 20 16 H 0.000000 17 C 2.168901 0.000000 18 H 2.259593 1.125009 0.000000 19 H 2.887641 1.128210 1.803892 0.000000 20 C 3.688519 2.487382 3.214653 3.205021 0.000000 21 C 3.214583 2.896635 3.688638 3.678304 1.447979 22 H 4.134636 3.995201 4.760210 4.751377 2.185195 23 H 4.760067 3.494985 4.134696 4.127487 1.099973 21 22 23 21 C 0.000000 22 H 1.099973 0.000000 23 H 2.185195 2.462148 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): 1.0950083 0.6198844 0.5313500 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 444.0283921802 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.949097070754E-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=1.23D-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=2.72D-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 8 -0.000191483 -0.000000045 -0.000037025 2 6 0.000072761 0.000002753 -0.000057398 3 6 0.000072848 -0.000002769 -0.000057393 4 8 -0.000081836 0.000036540 -0.000013315 5 8 -0.000081562 -0.000036550 -0.000013304 6 6 -0.000130574 -0.000015644 0.000061454 7 1 -0.000010136 -0.000001119 0.000005291 8 6 0.000439770 0.000014372 -0.000122053 9 1 0.000064039 -0.000016267 0.000008453 10 6 0.000439739 -0.000014187 -0.000122048 11 1 0.000064023 0.000016286 0.000008440 12 6 -0.000130461 0.000015597 0.000061451 13 1 -0.000010119 0.000001116 0.000005293 14 6 0.000001953 0.000007137 -0.000036009 15 1 -0.000011118 -0.000002039 -0.000012998 16 1 0.000014397 -0.000002228 -0.000008977 17 6 0.000001934 -0.000007048 -0.000035942 18 1 0.000014367 0.000002238 -0.000008949 19 1 -0.000011088 0.000002034 -0.000012973 20 6 -0.000240490 -0.000010812 0.000166528 21 6 -0.000240589 0.000010664 0.000166527 22 1 -0.000023187 -0.000003062 0.000027478 23 1 -0.000023184 0.000003035 0.000027468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439770 RMS 0.000101989 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 = 0.040541528 at pt 142 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 15.65274 # 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 8 0 1.963468 0.000259 0.377634 2 6 0 1.672965 -1.136616 -0.403999 3 6 0 1.672556 1.136971 -0.404084 4 8 0 1.861557 -2.221679 0.113666 5 8 0 1.860757 2.222140 0.113501 6 6 0 -2.072400 1.408555 0.510118 7 1 0 -2.074099 2.509880 0.528512 8 6 0 1.177312 0.674482 -1.739037 9 1 0 0.881781 1.380343 -2.515922 10 6 0 1.177555 -0.674405 -1.738986 11 1 0 0.882279 -1.380430 -2.515820 12 6 0 -2.072299 -1.408967 0.509962 13 1 0 -2.073945 -2.510293 0.528252 14 6 0 -1.283339 0.760623 1.584031 15 1 0 -0.218631 1.124842 1.502668 16 1 0 -1.669799 1.129415 2.574130 17 6 0 -1.283207 -0.761097 1.583891 18 1 0 -1.669462 -1.130135 2.573977 19 1 0 -0.218448 -1.125121 1.502313 20 6 0 -2.745906 -0.724165 -0.427617 21 6 0 -2.745938 0.723810 -0.427551 22 1 0 -3.325330 1.230914 -1.213098 23 1 0 -3.325307 -1.231224 -1.213187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409903 0.000000 3 C 1.409904 2.273587 0.000000 4 O 2.239882 1.216925 3.403574 0.000000 5 O 2.239882 3.403573 1.216925 4.443819 0.000000 6 C 4.276573 4.619660 3.864481 5.367661 4.035957 7 H 4.756355 5.311026 4.097809 6.168398 3.967130 8 C 2.356462 2.303925 1.497084 3.505488 2.508832 9 H 3.383393 3.379537 2.268130 4.566099 2.929314 10 C 2.356462 1.497084 2.303925 2.508832 3.505488 11 H 3.383393 2.268130 3.379537 2.929314 4.566099 12 C 4.276779 3.864777 4.619655 4.036431 5.367592 13 H 4.756707 4.098221 5.311126 3.967790 6.168454 14 C 3.546167 4.036275 3.582116 4.576731 3.766143 15 H 2.700360 3.511083 2.685598 4.178003 2.730880 16 H 4.393202 5.017791 4.476735 5.454740 4.439997 17 C 3.546212 3.582133 4.036241 3.766218 4.576709 18 H 4.393165 4.476629 5.017739 4.439898 5.454736 19 H 2.700396 2.685443 3.511026 2.730788 4.178044 20 C 4.832331 4.438141 4.794495 4.874859 5.494986 21 C 4.832221 4.794627 4.437831 5.495255 4.874359 22 H 5.658298 5.589525 5.063812 6.370596 5.444070 23 H 5.658481 5.064233 5.589421 5.444731 6.370328 6 7 8 9 10 6 C 0.000000 7 H 1.101480 0.000000 8 C 4.019724 4.368310 0.000000 9 H 4.229055 4.391089 1.090472 0.000000 10 C 4.467594 5.084729 1.348887 2.216552 0.000000 11 H 5.066050 5.756965 2.216552 2.760774 1.090472 12 C 2.817522 3.918891 4.467519 5.065848 4.019813 13 H 3.918891 5.020174 5.084689 5.756767 4.368421 14 C 1.481797 2.190736 4.135820 4.677758 4.376956 15 H 2.121817 2.511986 3.558107 4.174357 3.961684 16 H 2.121355 2.500738 5.188103 5.699312 5.473953 17 C 2.546213 3.526844 4.376858 5.106996 4.135743 18 H 3.296486 4.194922 5.473833 6.222413 5.187952 19 H 3.292583 4.195826 3.961447 4.861489 3.557807 20 C 2.425171 3.438685 4.366655 4.685092 4.137113 21 C 1.342295 2.134356 4.136946 4.237061 4.366768 22 H 2.137958 2.496906 4.567277 4.406753 4.917598 23 H 3.392343 4.312180 4.917500 5.120253 4.567523 11 12 13 14 15 11 H 0.000000 12 C 4.229149 0.000000 13 H 4.391153 1.101480 0.000000 14 C 5.107131 2.546213 3.526843 0.000000 15 H 4.861752 3.292679 4.195937 1.128219 0.000000 16 H 6.222541 3.296388 4.194810 1.125013 1.803869 17 C 4.677663 1.481797 2.190736 1.521720 2.167184 18 H 5.699128 2.121362 2.500686 2.168882 2.887479 19 H 4.173988 2.121813 2.512044 2.167187 2.249962 20 C 4.237334 1.342295 2.134355 2.896624 3.678580 21 C 4.685366 2.425171 3.438685 2.487372 3.205286 22 H 5.120565 3.392343 4.312180 3.494973 4.127738 23 H 4.407141 2.137958 2.496906 3.995187 4.751668 16 17 18 19 20 16 H 0.000000 17 C 2.168886 0.000000 18 H 2.259551 1.125012 0.000000 19 H 2.887585 1.128220 1.803866 0.000000 20 C 3.688394 2.487371 3.214515 3.205221 0.000000 21 C 3.214448 2.896624 3.688506 3.678468 1.447975 22 H 4.134510 3.995187 4.760082 4.751534 2.185188 23 H 4.759946 3.494972 4.134567 4.127684 1.099970 21 22 23 21 C 0.000000 22 H 1.099970 0.000000 23 H 2.185188 2.462138 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): 1.0951382 0.6171214 0.5292896 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 443.7859443347 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.949755023201E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=2.11D-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 8 -0.000183239 -0.000000040 -0.000044222 2 6 0.000066880 0.000002473 -0.000055187 3 6 0.000066969 -0.000002486 -0.000055193 4 8 -0.000080335 0.000037126 -0.000016505 5 8 -0.000080081 -0.000037141 -0.000016476 6 6 -0.000121341 -0.000015632 0.000057203 7 1 -0.000009385 -0.000001120 0.000004934 8 6 0.000414324 0.000014510 -0.000107089 9 1 0.000060751 -0.000016413 0.000010647 10 6 0.000414281 -0.000014337 -0.000107081 11 1 0.000060732 0.000016432 0.000010637 12 6 -0.000121237 0.000015585 0.000057208 13 1 -0.000009366 0.000001117 0.000004934 14 6 0.000001606 0.000007097 -0.000034340 15 1 -0.000011100 -0.000002011 -0.000012047 16 1 0.000013611 -0.000002215 -0.000009135 17 6 0.000001577 -0.000007009 -0.000034266 18 1 0.000013583 0.000002226 -0.000009107 19 1 -0.000011072 0.000002003 -0.000012024 20 6 -0.000222483 -0.000010813 0.000157246 21 6 -0.000222576 0.000010672 0.000157244 22 1 -0.000021053 -0.000003060 0.000026314 23 1 -0.000021044 0.000003034 0.000026303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414324 RMS 0.000095765 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 = 0.043594062 at pt 286 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 15.91806 # 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 8 0 1.957849 0.000257 0.379023 2 6 0 1.676512 -1.136620 -0.405953 3 6 0 1.676107 1.136976 -0.406038 4 8 0 1.858892 -2.221674 0.113939 5 8 0 1.858101 2.222134 0.113774 6 6 0 -2.078121 1.408549 0.513175 7 1 0 -2.079514 2.509872 0.531419 8 6 0 1.196647 0.674486 -1.746741 9 1 0 0.910417 1.380364 -2.527093 10 6 0 1.196887 -0.674400 -1.746691 11 1 0 0.910910 -1.380438 -2.526991 12 6 0 -2.078014 -1.408963 0.513021 13 1 0 -2.079348 -2.510287 0.531161 14 6 0 -1.283060 0.760623 1.582643 15 1 0 -0.218796 1.124819 1.495462 16 1 0 -1.664019 1.129397 2.574882 17 6 0 -1.282930 -0.761094 1.582506 18 1 0 -1.663693 -1.130108 2.574730 19 1 0 -0.218615 -1.125096 1.495121 20 6 0 -2.757159 -0.724167 -0.420554 21 6 0 -2.757196 0.723804 -0.420488 22 1 0 -3.341026 1.230904 -1.202740 23 1 0 -3.340993 -1.231224 -1.202831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409903 0.000000 3 C 1.409904 2.273596 0.000000 4 O 2.239876 1.216920 3.403575 0.000000 5 O 2.239876 3.403574 1.216920 4.443809 0.000000 6 C 4.276720 4.628169 3.874652 5.370101 4.039219 7 H 4.756226 5.318204 4.107111 6.170322 3.970143 8 C 2.356456 2.303928 1.497085 3.505488 2.508835 9 H 3.383389 3.379548 2.268126 4.566107 2.929311 10 C 2.356456 1.497085 2.303928 2.508835 3.505488 11 H 3.383388 2.268126 3.379548 2.929310 4.566107 12 C 4.276920 3.874938 4.628163 4.039678 5.370034 13 H 4.756568 4.107509 5.318300 3.970782 6.170375 14 C 3.539823 4.038949 3.585131 4.574173 3.763042 15 H 2.692370 3.510224 2.684493 4.174256 2.725191 16 H 4.383455 5.017904 4.476872 5.449480 4.433561 17 C 3.539869 3.585148 4.038920 3.763115 4.574156 18 H 4.383426 4.476771 5.017859 4.433466 5.449483 19 H 2.692414 2.684348 3.510178 2.725103 4.174305 20 C 4.836880 4.452838 4.808108 4.882227 5.501529 21 C 4.836774 4.808238 4.452538 5.501793 4.881741 22 H 5.665204 5.604972 5.080864 6.379113 5.454051 23 H 5.665380 5.081271 5.604867 5.454693 6.378849 6 7 8 9 10 6 C 0.000000 7 H 1.101475 0.000000 8 C 4.046008 4.392253 0.000000 9 H 4.263260 4.423797 1.090477 0.000000 10 C 4.491253 5.105309 1.348886 2.216562 0.000000 11 H 5.094641 5.781956 2.216562 2.760802 1.090477 12 C 2.817512 3.918879 4.491179 5.094444 4.046092 13 H 3.918878 5.020159 5.105268 5.781763 4.392358 14 C 1.481786 2.190727 4.152249 4.699506 4.392482 15 H 2.121905 2.511976 3.566253 4.185854 3.968993 16 H 2.121330 2.500817 5.202575 5.720215 5.487665 17 C 2.546203 3.526833 4.392389 5.126931 4.152176 18 H 3.296444 4.194936 5.487551 6.241564 5.202429 19 H 3.292619 4.195791 3.968770 4.871371 3.565967 20 C 2.425164 3.438671 4.398589 4.724158 4.170803 21 C 1.342291 2.134342 4.170642 4.280215 4.398700 22 H 2.137955 2.496894 4.603913 4.455448 4.951638 23 H 3.392333 4.312163 4.951540 5.162223 4.604149 11 12 13 14 15 11 H 0.000000 12 C 4.263350 0.000000 13 H 4.423855 1.101474 0.000000 14 C 5.127060 2.546203 3.526832 0.000000 15 H 4.871619 3.292709 4.195894 1.128228 0.000000 16 H 6.241686 3.296352 4.194830 1.125017 1.803840 17 C 4.699413 1.481786 2.190727 1.521717 2.167170 18 H 5.720035 2.121336 2.500768 2.168867 2.887429 19 H 4.185500 2.121901 2.512031 2.167173 2.249915 20 C 4.280479 1.342291 2.134342 2.896613 3.678743 21 C 4.724425 2.425164 3.438671 2.487361 3.205487 22 H 5.162529 3.392334 4.312163 3.494960 4.127937 23 H 4.455821 2.137955 2.496893 3.995173 4.751824 16 17 18 19 20 16 H 0.000000 17 C 2.168870 0.000000 18 H 2.259506 1.125016 0.000000 19 H 2.887528 1.128228 1.803837 0.000000 20 C 3.688264 2.487360 3.214371 3.205426 0.000000 21 C 3.214309 2.896613 3.688370 3.678638 1.447971 22 H 4.134378 3.995173 4.759948 4.751698 2.185181 23 H 4.759820 3.494960 4.134432 4.127887 1.099967 21 22 23 21 C 0.000000 22 H 1.099967 0.000000 23 H 2.185181 2.462128 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): 1.0953288 0.6143915 0.5272374 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 443.5478520325 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.950370845900E-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=1.25D-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 8 -0.000174928 -0.000000037 -0.000051044 2 6 0.000061738 0.000002215 -0.000053315 3 6 0.000061822 -0.000002232 -0.000053311 4 8 -0.000078251 0.000037675 -0.000019705 5 8 -0.000078008 -0.000037685 -0.000019677 6 6 -0.000113084 -0.000015481 0.000053525 7 1 -0.000008726 -0.000001111 0.000004629 8 6 0.000390538 0.000014640 -0.000093391 9 1 0.000057633 -0.000016551 0.000012679 10 6 0.000390500 -0.000014475 -0.000093385 11 1 0.000057616 0.000016566 0.000012666 12 6 -0.000112984 0.000015436 0.000053525 13 1 -0.000008708 0.000001108 0.000004628 14 6 0.000000537 0.000007002 -0.000032123 15 1 -0.000011045 -0.000001968 -0.000011084 16 1 0.000012747 -0.000002184 -0.000009152 17 6 0.000000508 -0.000006910 -0.000032048 18 1 0.000012717 0.000002194 -0.000009119 19 1 -0.000011013 0.000001958 -0.000011061 20 6 -0.000205686 -0.000010721 0.000148284 21 6 -0.000205775 0.000010587 0.000148281 22 1 -0.000019078 -0.000003031 0.000025106 23 1 -0.000019070 0.000003005 0.000025091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390538 RMS 0.000089985 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 = 0.046783318 at pt 285 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 16.18339 # 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 8 0 1.952151 0.000256 0.380279 2 6 0 1.680032 -1.136624 -0.407936 3 6 0 1.679632 1.136981 -0.408020 4 8 0 1.856134 -2.221670 0.114123 5 8 0 1.855352 2.222128 0.113958 6 6 0 -2.083810 1.408544 0.516253 7 1 0 -2.084898 2.509864 0.534341 8 6 0 1.216084 0.674490 -1.754308 9 1 0 0.939229 1.380383 -2.538028 10 6 0 1.216321 -0.674396 -1.754258 11 1 0 0.939717 -1.380445 -2.537926 12 6 0 -2.083696 -1.408960 0.516100 13 1 0 -2.084719 -2.510281 0.534084 14 6 0 -1.282834 0.760623 1.581287 15 1 0 -0.219042 1.124799 1.488353 16 1 0 -1.658339 1.129379 2.575614 17 6 0 -1.282706 -0.761091 1.581154 18 1 0 -1.658024 -1.130080 2.575464 19 1 0 -0.218864 -1.125074 1.488028 20 6 0 -2.768306 -0.724168 -0.413474 21 6 0 -2.768347 0.723799 -0.413408 22 1 0 -3.356556 1.230893 -1.192372 23 1 0 -3.356513 -1.231225 -1.192464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409903 0.000000 3 C 1.409903 2.273605 0.000000 4 O 2.239869 1.216915 3.403575 0.000000 5 O 2.239869 3.403575 1.216915 4.443798 0.000000 6 C 4.276768 4.636648 3.884780 5.372459 4.042369 7 H 4.756010 5.325360 4.116374 6.172174 3.973044 8 C 2.356449 2.303931 1.497086 3.505487 2.508838 9 H 3.383383 3.379557 2.268121 4.566115 2.929308 10 C 2.356449 1.497086 2.303931 2.508837 3.505487 11 H 3.383383 2.268121 3.379557 2.929307 4.566115 12 C 4.276962 3.885056 4.636642 4.042814 5.372393 13 H 4.756340 4.116757 5.325450 3.973661 6.172225 14 C 3.533513 4.041674 3.588202 4.571626 3.759955 15 H 2.684494 3.509477 2.683532 4.170578 2.719596 16 H 4.373792 5.018074 4.477073 5.444262 4.427175 17 C 3.533561 3.588220 4.041650 3.760025 4.571615 18 H 4.373770 4.476979 5.018037 4.427084 5.444274 19 H 2.684545 2.683397 3.509442 2.719513 4.170635 20 C 4.841234 4.467422 4.821624 4.889408 5.507908 21 C 4.841132 4.821751 4.467132 5.508167 4.888936 22 H 5.671867 5.620293 5.097766 6.387429 5.463792 23 H 5.672035 5.098159 5.620187 5.464416 6.387168 6 7 8 9 10 6 C 0.000000 7 H 1.101469 0.000000 8 C 4.072294 4.416220 0.000000 9 H 4.297464 4.456515 1.090482 0.000000 10 C 4.514945 5.125939 1.348886 2.216572 0.000000 11 H 5.123298 5.807033 2.216572 2.760829 1.090482 12 C 2.817504 3.918866 4.514871 5.123106 4.072373 13 H 3.918866 5.020145 5.125896 5.806842 4.416317 14 C 1.481776 2.190718 4.168718 4.721274 4.408052 15 H 2.121991 2.511963 3.574524 4.197459 3.976418 16 H 2.121303 2.500897 5.217036 5.741054 5.501370 17 C 2.546192 3.526822 4.407964 5.146899 4.168648 18 H 3.296400 4.194949 5.501263 6.260667 5.216896 19 H 3.292657 4.195757 3.976211 4.881355 3.574253 20 C 2.425157 3.438657 4.430513 4.763264 4.204454 21 C 1.342288 2.134329 4.204300 4.323337 4.430622 22 H 2.137953 2.496882 4.640516 4.504099 4.985684 23 H 3.392324 4.312146 4.985585 5.204272 4.640742 11 12 13 14 15 11 H 0.000000 12 C 4.297548 0.000000 13 H 4.456567 1.101469 0.000000 14 C 5.147021 2.546192 3.526821 0.000000 15 H 4.881588 3.292741 4.195854 1.128235 0.000000 16 H 6.260783 3.296315 4.194850 1.125020 1.803811 17 C 4.721185 1.481776 2.190718 1.521714 2.167158 18 H 5.740880 2.121309 2.500851 2.168851 2.887379 19 H 4.197122 2.121988 2.512015 2.167161 2.249874 20 C 4.323590 1.342288 2.134328 2.896602 3.678909 21 C 4.763524 2.425158 3.438657 2.487350 3.205691 22 H 5.204572 3.392325 4.312146 3.494947 4.128139 23 H 4.504457 2.137953 2.496881 3.995159 4.751984 16 17 18 19 20 16 H 0.000000 17 C 2.168854 0.000000 18 H 2.259459 1.125020 0.000000 19 H 2.887472 1.128236 1.803808 0.000000 20 C 3.688131 2.487350 3.214224 3.205634 0.000000 21 C 3.214166 2.896602 3.688230 3.678811 1.447967 22 H 4.134242 3.995159 4.759810 4.751866 2.185174 23 H 4.759690 3.494947 4.134292 4.128092 1.099963 21 22 23 21 C 0.000000 22 H 1.099963 0.000000 23 H 2.185174 2.462118 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): 1.0955769 0.6116861 0.5251881 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 443.3130212008 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.950947370339E-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=1.26D-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=9.07D-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 8 -0.000166636 -0.000000036 -0.000057452 2 6 0.000057206 0.000001999 -0.000051692 3 6 0.000057285 -0.000002016 -0.000051688 4 8 -0.000075714 0.000038165 -0.000022865 5 8 -0.000075482 -0.000038173 -0.000022832 6 6 -0.000105650 -0.000015198 0.000050330 7 1 -0.000008136 -0.000001092 0.000004359 8 6 0.000368270 0.000014758 -0.000080827 9 1 0.000054674 -0.000016677 0.000014554 10 6 0.000368234 -0.000014603 -0.000080821 11 1 0.000054657 0.000016691 0.000014541 12 6 -0.000105548 0.000015156 0.000050324 13 1 -0.000008121 0.000001089 0.000004359 14 6 -0.000001017 0.000006856 -0.000029524 15 1 -0.000010946 -0.000001915 -0.000010131 16 1 0.000011836 -0.000002135 -0.000009048 17 6 -0.000001044 -0.000006763 -0.000029451 18 1 0.000011806 0.000002144 -0.000009013 19 1 -0.000010911 0.000001905 -0.000010108 20 6 -0.000190080 -0.000010525 0.000139641 21 6 -0.000190162 0.000010397 0.000139635 22 1 -0.000017264 -0.000002975 0.000023862 23 1 -0.000017259 0.000002949 0.000023847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368270 RMS 0.000084616 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 = 0.050096191 at pt 285 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 16.44871 # 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 8 0 1.946389 0.000254 0.381394 2 6 0 1.683538 -1.136628 -0.409955 3 6 0 1.683142 1.136987 -0.410040 4 8 0 1.853297 -2.221665 0.114206 5 8 0 1.852524 2.222121 0.114042 6 6 0 -2.089479 1.408538 0.519361 7 1 0 -2.090265 2.509856 0.537291 8 6 0 1.235626 0.674494 -1.761742 9 1 0 0.968218 1.380402 -2.548728 10 6 0 1.235861 -0.674392 -1.761692 11 1 0 0.968700 -1.380451 -2.548626 12 6 0 -2.089359 -1.408957 0.519209 13 1 0 -2.090073 -2.510276 0.537035 14 6 0 -1.282693 0.760623 1.579988 15 1 0 -0.219398 1.124782 1.481384 16 1 0 -1.652809 1.129360 2.576345 17 6 0 -1.282566 -0.761088 1.579859 18 1 0 -1.652505 -1.130051 2.576197 19 1 0 -0.219222 -1.125055 1.481074 20 6 0 -2.779340 -0.724170 -0.406384 21 6 0 -2.779386 0.723794 -0.406318 22 1 0 -3.371898 1.230882 -1.182012 23 1 0 -3.371845 -1.231225 -1.182105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409903 0.000000 3 C 1.409903 2.273614 0.000000 4 O 2.239862 1.216910 3.403576 0.000000 5 O 2.239862 3.403575 1.216910 4.443787 0.000000 6 C 4.276743 4.645122 3.894893 5.374757 4.045440 7 H 4.755731 5.332514 4.125628 6.173976 3.975866 8 C 2.356441 2.303934 1.497086 3.505487 2.508840 9 H 3.383377 3.379567 2.268117 4.566123 2.929306 10 C 2.356441 1.497086 2.303934 2.508840 3.505487 11 H 3.383377 2.268117 3.379567 2.929305 4.566123 12 C 4.276930 3.895158 4.645115 4.045870 5.374693 13 H 4.756049 4.125995 5.332599 3.976461 6.174024 14 C 3.527288 4.044498 3.591384 4.569135 3.756935 15 H 2.676784 3.508889 2.682777 4.167007 2.714155 16 H 4.364277 5.018356 4.477401 5.439143 4.420907 17 C 3.527337 3.591401 4.044478 3.757002 4.569129 18 H 4.364262 4.477312 5.018327 4.420822 5.439163 19 H 2.676843 2.682652 3.508865 2.714078 4.167073 20 C 4.845400 4.481898 4.835045 4.896410 5.514131 21 C 4.845301 4.835170 4.481617 5.514384 4.895952 22 H 5.678279 5.635477 5.114507 6.395540 5.473289 23 H 5.678441 5.114886 5.635371 5.473894 6.395282 6 7 8 9 10 6 C 0.000000 7 H 1.101464 0.000000 8 C 4.098606 4.440231 0.000000 9 H 4.331682 4.489264 1.090487 0.000000 10 C 4.538687 5.146636 1.348886 2.216582 0.000000 11 H 5.152036 5.832207 2.216582 2.760854 1.090487 12 C 2.817495 3.918854 4.538615 5.151848 4.098680 13 H 3.918854 5.020131 5.146591 5.832019 4.440321 14 C 1.481765 2.190709 4.185273 4.743103 4.423710 15 H 2.122076 2.511948 3.582976 4.209225 3.984011 16 H 2.121275 2.500976 5.231535 5.761873 5.515115 17 C 2.546182 3.526811 4.423627 5.166937 4.185206 18 H 3.296355 4.194961 5.515015 6.279763 5.231401 19 H 3.292696 4.195724 3.983819 4.891486 3.582722 20 C 2.425151 3.438644 4.462421 4.802401 4.238063 21 C 1.342285 2.134316 4.237915 4.366416 4.462529 22 H 2.137950 2.496870 4.677064 4.552678 5.019715 23 H 3.392315 4.312129 5.019615 5.246371 4.677279 11 12 13 14 15 11 H 0.000000 12 C 4.331761 0.000000 13 H 4.489309 1.101464 0.000000 14 C 5.167053 2.546182 3.526811 0.000000 15 H 4.891702 3.292775 4.195814 1.128242 0.000000 16 H 6.279872 3.296276 4.194870 1.125024 1.803781 17 C 4.743016 1.481765 2.190709 1.521711 2.167147 18 H 5.761703 2.121280 2.500933 2.168835 2.887331 19 H 4.208904 2.122074 2.511996 2.167149 2.249837 20 C 4.366659 1.342285 2.134315 2.896591 3.679075 21 C 4.802654 2.425152 3.438644 2.487340 3.205892 22 H 5.246665 3.392316 4.312130 3.494935 4.128340 23 H 4.553019 2.137950 2.496869 3.995145 4.752144 16 17 18 19 20 16 H 0.000000 17 C 2.168837 0.000000 18 H 2.259411 1.125023 0.000000 19 H 2.887417 1.128242 1.803779 0.000000 20 C 3.687997 2.487339 3.214076 3.205840 0.000000 21 C 3.214022 2.896591 3.688089 3.678985 1.447964 22 H 4.134105 3.995145 4.759670 4.752035 2.185167 23 H 4.759559 3.494934 4.134151 4.128296 1.099960 21 22 23 21 C 0.000000 22 H 1.099960 0.000000 23 H 2.185167 2.462108 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): 1.0958797 0.6089979 0.5231374 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 443.0805126428 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.951487232215E-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=1.27D-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=9.07D-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 8 -0.000158464 -0.000000031 -0.000063428 2 6 0.000053170 0.000001801 -0.000050269 3 6 0.000053247 -0.000001823 -0.000050265 4 8 -0.000072853 0.000038617 -0.000025893 5 8 -0.000072632 -0.000038621 -0.000025856 6 6 -0.000098903 -0.000014806 0.000047516 7 1 -0.000007611 -0.000001064 0.000004124 8 6 0.000347378 0.000014867 -0.000069284 9 1 0.000051864 -0.000016793 0.000016289 10 6 0.000347342 -0.000014721 -0.000069278 11 1 0.000051847 0.000016806 0.000016276 12 6 -0.000098812 0.000014767 0.000047512 13 1 -0.000007594 0.000001062 0.000004123 14 6 -0.000002826 0.000006669 -0.000026723 15 1 -0.000010801 -0.000001853 -0.000009204 16 1 0.000010910 -0.000002074 -0.000008851 17 6 -0.000002849 -0.000006579 -0.000026651 18 1 0.000010882 0.000002083 -0.000008816 19 1 -0.000010766 0.000001843 -0.000009184 20 6 -0.000175613 -0.000010257 0.000131334 21 6 -0.000175696 0.000010133 0.000131333 22 1 -0.000015613 -0.000002899 0.000022605 23 1 -0.000015608 0.000002874 0.000022590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347378 RMS 0.000079629 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 = 0.053552298 at pt 190 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 16.71404 # 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 8 0 1.940570 0.000253 0.382361 2 6 0 1.687036 -1.136632 -0.412017 3 6 0 1.686644 1.136992 -0.412101 4 8 0 1.850396 -2.221660 0.114181 5 8 0 1.849632 2.222115 0.114017 6 6 0 -2.095141 1.408533 0.522506 7 1 0 -2.095629 2.509848 0.540276 8 6 0 1.255275 0.674498 -1.769042 9 1 0 0.997381 1.380421 -2.559191 10 6 0 1.255508 -0.674387 -1.768992 11 1 0 0.997858 -1.380457 -2.559089 12 6 0 -2.095014 -1.408953 0.522355 13 1 0 -2.095423 -2.510270 0.540021 14 6 0 -1.282661 0.760624 1.578767 15 1 0 -0.219886 1.124766 1.474586 16 1 0 -1.647465 1.129341 2.577092 17 6 0 -1.282535 -0.761084 1.578642 18 1 0 -1.647172 -1.130022 2.576946 19 1 0 -0.219712 -1.125037 1.474292 20 6 0 -2.790257 -0.724172 -0.399291 21 6 0 -2.790308 0.723788 -0.399225 22 1 0 -3.387036 1.230872 -1.171679 23 1 0 -3.386973 -1.231227 -1.171774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409902 0.000000 3 C 1.409902 2.273624 0.000000 4 O 2.239855 1.216905 3.403576 0.000000 5 O 2.239855 3.403576 1.216905 4.443775 0.000000 6 C 4.276664 4.653607 3.905012 5.377015 4.048457 7 H 4.755409 5.339685 4.134894 6.175746 3.978639 8 C 2.356432 2.303937 1.497086 3.505486 2.508842 9 H 3.383371 3.379576 2.268112 4.566130 2.929304 10 C 2.356432 1.497086 2.303937 2.508842 3.505486 11 H 3.383371 2.268112 3.379576 2.929303 4.566130 12 C 4.276844 3.905267 4.653599 4.048871 5.376953 13 H 4.755715 4.135245 5.339765 3.979211 6.175791 14 C 3.521188 4.047456 3.594716 4.566736 3.754025 15 H 2.669280 3.508496 2.682275 4.163573 2.708916 16 H 4.354960 5.018795 4.477903 5.434167 4.414813 17 C 3.521240 3.594734 4.047441 3.754089 4.566735 18 H 4.354953 4.477821 5.018773 4.414732 5.434195 19 H 2.669346 2.682160 3.508482 2.708843 4.163647 20 C 4.849381 4.496269 4.848375 4.903242 5.520204 21 C 4.849287 4.848498 4.495998 5.520451 4.902799 22 H 5.684439 5.650519 5.131082 6.403445 5.482542 23 H 5.684593 5.131447 5.650412 5.483126 6.403191 6 7 8 9 10 6 C 0.000000 7 H 1.101459 0.000000 8 C 4.124959 4.464305 0.000000 9 H 4.365929 4.522058 1.090491 0.000000 10 C 4.562495 5.167416 1.348886 2.216592 0.000000 11 H 5.180863 5.857491 2.216592 2.760878 1.090491 12 C 2.817486 3.918842 4.562423 5.180680 4.125028 13 H 3.918842 5.020118 5.167369 5.857306 4.464386 14 C 1.481755 2.190700 4.201947 4.765022 4.439487 15 H 2.122159 2.511931 3.591652 4.221191 3.991809 16 H 2.121246 2.501054 5.246109 5.782703 5.528936 17 C 2.546172 3.526801 4.439410 5.187073 4.201884 18 H 3.296311 4.194973 5.528843 6.298880 5.245982 19 H 3.292735 4.195693 3.991632 4.901797 3.591413 20 C 2.425145 3.438631 4.494310 4.841558 4.271624 21 C 1.342282 2.134303 4.271483 4.409445 4.494416 22 H 2.137947 2.496858 4.713539 4.601160 5.053712 23 H 3.392307 4.312113 5.053611 5.288496 4.713742 11 12 13 14 15 11 H 0.000000 12 C 4.366002 0.000000 13 H 4.522096 1.101458 0.000000 14 C 5.187181 2.546171 3.526800 0.000000 15 H 4.901998 3.292808 4.195776 1.128248 0.000000 16 H 6.298982 3.296238 4.194889 1.125028 1.803752 17 C 4.764938 1.481755 2.190701 1.521708 2.167137 18 H 5.782539 2.121252 2.501014 2.168818 2.887285 19 H 4.220886 2.122157 2.511976 2.167139 2.249803 20 C 4.409677 1.342282 2.134302 2.896581 3.679238 21 C 4.841804 2.425145 3.438631 2.487330 3.206090 22 H 5.288785 3.392307 4.312113 3.494922 4.128536 23 H 4.601485 2.137947 2.496857 3.995131 4.752300 16 17 18 19 20 16 H 0.000000 17 C 2.168821 0.000000 18 H 2.259364 1.125027 0.000000 19 H 2.887363 1.128248 1.803749 0.000000 20 C 3.687864 2.487329 3.213930 3.206042 0.000000 21 C 3.213880 2.896581 3.687949 3.679155 1.447961 22 H 4.133969 3.995131 4.759531 4.752200 2.185160 23 H 4.759429 3.494922 4.134011 4.128496 1.099956 21 22 23 21 C 0.000000 22 H 1.099956 0.000000 23 H 2.185160 2.462098 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): 1.0962353 0.6063215 0.5210821 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 442.8495877499 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.951992893938E-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=1.27D-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=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 8 -0.000150505 -0.000000030 -0.000068959 2 6 0.000049548 0.000001646 -0.000048970 3 6 0.000049621 -0.000001669 -0.000048968 4 8 -0.000069800 0.000039010 -0.000028745 5 8 -0.000069587 -0.000039012 -0.000028705 6 6 -0.000092732 -0.000014339 0.000045006 7 1 -0.000007135 -0.000001031 0.000003912 8 6 0.000327736 0.000014964 -0.000058649 9 1 0.000049190 -0.000016900 0.000017892 10 6 0.000327702 -0.000014828 -0.000058644 11 1 0.000049173 0.000016911 0.000017879 12 6 -0.000092643 0.000014302 0.000045002 13 1 -0.000007120 0.000001029 0.000003911 14 6 -0.000004703 0.000006458 -0.000023874 15 1 -0.000010615 -0.000001787 -0.000008323 16 1 0.000010001 -0.000002005 -0.000008589 17 6 -0.000004721 -0.000006369 -0.000023806 18 1 0.000009975 0.000002014 -0.000008554 19 1 -0.000010579 0.000001778 -0.000008304 20 6 -0.000162251 -0.000009929 0.000123395 21 6 -0.000162331 0.000009811 0.000123394 22 1 -0.000014115 -0.000002807 0.000021357 23 1 -0.000014111 0.000002782 0.000021342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327736 RMS 0.000074999 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 = 0.057163611 at pt 380 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 16.97936 # 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 8 0 1.934703 0.000251 0.383176 2 6 0 1.690533 -1.136636 -0.414126 3 6 0 1.690146 1.136997 -0.414209 4 8 0 1.847441 -2.221655 0.114040 5 8 0 1.846686 2.222108 0.113877 6 6 0 -2.100802 1.408527 0.525693 7 1 0 -2.101000 2.509840 0.543302 8 6 0 1.275031 0.674503 -1.776210 9 1 0 1.026716 1.380439 -2.569415 10 6 0 1.275261 -0.674383 -1.776160 11 1 0 1.027187 -1.380462 -2.569314 12 6 0 -2.100668 -1.408950 0.525543 13 1 0 -2.100779 -2.510264 0.543049 14 6 0 -1.282753 0.760624 1.577636 15 1 0 -0.220519 1.124752 1.467980 16 1 0 -1.642331 1.129322 2.577866 17 6 0 -1.282628 -0.761081 1.577515 18 1 0 -1.642049 -1.129994 2.577722 19 1 0 -0.220346 -1.125020 1.467701 20 6 0 -2.801054 -0.724175 -0.392201 21 6 0 -2.801109 0.723783 -0.392134 22 1 0 -3.401959 1.230861 -1.161385 23 1 0 -3.401886 -1.231228 -1.161481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409901 0.000000 3 C 1.409902 2.273633 0.000000 4 O 2.239847 1.216900 3.403577 0.000000 5 O 2.239847 3.403576 1.216900 4.443763 0.000000 6 C 4.276547 4.662117 3.915154 5.379248 4.051439 7 H 4.755058 5.346885 4.144190 6.177499 3.981384 8 C 2.356423 2.303940 1.497086 3.505485 2.508844 9 H 3.383364 3.379584 2.268108 4.566136 2.929303 10 C 2.356423 1.497086 2.303940 2.508844 3.505485 11 H 3.383364 2.268108 3.379584 2.929302 4.566136 12 C 4.276720 3.915397 4.662108 4.051837 5.379186 13 H 4.755351 4.144525 5.346959 3.981933 6.177541 14 C 3.515242 4.050572 3.598226 4.564451 3.751254 15 H 2.662008 3.508321 2.682056 4.160295 2.703908 16 H 4.345877 5.019419 4.478613 5.429364 4.408929 17 C 3.515295 3.598244 4.050562 3.751316 4.564456 18 H 4.345877 4.478537 5.019404 4.408854 5.429400 19 H 2.662080 2.681952 3.508317 2.703840 4.160376 20 C 4.853184 4.510538 4.861617 4.909911 5.526136 21 C 4.853094 4.861737 4.510278 5.526377 4.909483 22 H 5.690346 5.665414 5.147486 6.411145 5.491551 23 H 5.690492 5.147836 5.665306 5.492116 6.410895 6 7 8 9 10 6 C 0.000000 7 H 1.101453 0.000000 8 C 4.151361 4.488450 0.000000 9 H 4.400210 4.554905 1.090496 0.000000 10 C 4.586376 5.188287 1.348886 2.216601 0.000000 11 H 5.209783 5.882889 2.216601 2.760901 1.090496 12 C 2.817477 3.918830 4.586304 5.209605 4.151424 13 H 3.918830 5.020104 5.188237 5.882706 4.488523 14 C 1.481745 2.190692 4.218763 4.787050 4.455405 15 H 2.122238 2.511912 3.600578 4.233382 3.999836 16 H 2.121218 2.501131 5.260784 5.803565 5.542855 17 C 2.546161 3.526791 4.455333 5.207322 4.218703 18 H 3.296266 4.194984 5.542769 6.318037 5.260663 19 H 3.292773 4.195662 3.999674 4.912310 3.600354 20 C 2.425139 3.438618 4.526174 4.880725 4.305133 21 C 1.342279 2.134290 4.304999 4.452414 4.526278 22 H 2.137944 2.496846 4.749925 4.649525 5.087661 23 H 3.392298 4.312097 5.087559 5.330628 4.750117 11 12 13 14 15 11 H 0.000000 12 C 4.400276 0.000000 13 H 4.554935 1.101453 0.000000 14 C 5.207424 2.546161 3.526790 0.000000 15 H 4.912495 3.292840 4.195738 1.128253 0.000000 16 H 6.318133 3.296199 4.194907 1.125031 1.803724 17 C 4.786969 1.481745 2.190692 1.521705 2.167127 18 H 5.803407 2.121223 2.501094 2.168802 2.887240 19 H 4.233093 2.122236 2.511953 2.167129 2.249773 20 C 4.452635 1.342279 2.134290 2.896571 3.679397 21 C 4.880964 2.425139 3.438618 2.487320 3.206282 22 H 5.330911 3.392298 4.312097 3.494910 4.128726 23 H 4.649834 2.137944 2.496845 3.995118 4.752452 16 17 18 19 20 16 H 0.000000 17 C 2.168805 0.000000 18 H 2.259316 1.125031 0.000000 19 H 2.887312 1.128253 1.803721 0.000000 20 C 3.687735 2.487319 3.213787 3.206238 0.000000 21 C 3.213741 2.896571 3.687812 3.679321 1.447958 22 H 4.133836 3.995118 4.759395 4.752361 2.185154 23 H 4.759301 3.494909 4.133874 4.128690 1.099952 21 22 23 21 C 0.000000 22 H 1.099952 0.000000 23 H 2.185153 2.462089 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): 1.0966429 0.6036530 0.5190199 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 442.6197259353 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.952466659265E-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=1.28D-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=9.06D-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 8 -0.000142820 -0.000000027 -0.000074000 2 6 0.000046255 0.000001522 -0.000047784 3 6 0.000046323 -0.000001546 -0.000047778 4 8 -0.000066661 0.000039359 -0.000031359 5 8 -0.000066456 -0.000039359 -0.000031318 6 6 -0.000087052 -0.000013823 0.000042723 7 1 -0.000006700 -0.000000994 0.000003719 8 6 0.000309242 0.000015051 -0.000048833 9 1 0.000046642 -0.000016996 0.000019377 10 6 0.000309211 -0.000014923 -0.000048827 11 1 0.000046626 0.000017006 0.000019363 12 6 -0.000086968 0.000013788 0.000042716 13 1 -0.000006684 0.000000992 0.000003718 14 6 -0.000006491 0.000006232 -0.000021105 15 1 -0.000010395 -0.000001718 -0.000007501 16 1 0.000009132 -0.000001932 -0.000008289 17 6 -0.000006504 -0.000006142 -0.000021041 18 1 0.000009108 0.000001939 -0.000008255 19 1 -0.000010359 0.000001709 -0.000007484 20 6 -0.000149928 -0.000009568 0.000115848 21 6 -0.000150006 0.000009456 0.000115847 22 1 -0.000012759 -0.000002706 0.000020137 23 1 -0.000012756 0.000002682 0.000020124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309242 RMS 0.000070703 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 = 0.060948729 at pt 380 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 17.24469 # 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 8 0 1.928792 0.000249 0.383835 2 6 0 1.694032 -1.136640 -0.416282 3 6 0 1.693650 1.137002 -0.416365 4 8 0 1.844440 -2.221650 0.113780 5 8 0 1.843694 2.222100 0.113617 6 6 0 -2.106467 1.408522 0.528924 7 1 0 -2.106383 2.509832 0.546375 8 6 0 1.294893 0.674507 -1.783243 9 1 0 1.056215 1.380456 -2.579396 10 6 0 1.295120 -0.674379 -1.783194 11 1 0 1.056681 -1.380467 -2.579296 12 6 0 -2.106326 -1.408947 0.528776 13 1 0 -2.106148 -2.510258 0.546123 14 6 0 -1.282977 0.760625 1.576603 15 1 0 -0.221302 1.124739 1.461576 16 1 0 -1.637420 1.129305 2.578676 17 6 0 -1.282854 -0.761078 1.576487 18 1 0 -1.637148 -1.129966 2.578534 19 1 0 -0.221130 -1.125004 1.461313 20 6 0 -2.811730 -0.724177 -0.385117 21 6 0 -2.811791 0.723778 -0.385050 22 1 0 -3.416664 1.230850 -1.151139 23 1 0 -3.416581 -1.231229 -1.151237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409900 0.000000 3 C 1.409900 2.273642 0.000000 4 O 2.239840 1.216895 3.403576 0.000000 5 O 2.239839 3.403576 1.216895 4.443750 0.000000 6 C 4.276400 4.670659 3.925326 5.381464 4.054400 7 H 4.754689 5.354122 4.153526 6.179244 3.984116 8 C 2.356413 2.303942 1.497085 3.505485 2.508846 9 H 3.383357 3.379593 2.268104 4.566143 2.929302 10 C 2.356413 1.497085 2.303942 2.508846 3.505485 11 H 3.383356 2.268104 3.379593 2.929302 4.566143 12 C 4.276566 3.925558 4.670649 4.054782 5.381405 13 H 4.754969 4.153844 5.354190 3.984641 6.179282 14 C 3.509463 4.053861 3.601929 4.562297 3.748641 15 H 2.654978 3.508375 2.682136 4.157183 2.699149 16 H 4.337045 5.020244 4.479549 5.424754 4.403280 17 C 3.509517 3.601947 4.053855 3.748700 4.562306 18 H 4.337052 4.479478 5.020237 4.403208 5.424797 19 H 2.655056 2.682041 3.508379 2.699085 4.157269 20 C 4.856813 4.524708 4.874773 4.916426 5.531931 21 C 4.856728 4.874891 4.524459 5.532166 4.916012 22 H 5.696001 5.680162 5.163720 6.418644 5.500323 23 H 5.696139 5.164055 5.680054 5.500867 6.418398 6 7 8 9 10 6 C 0.000000 7 H 1.101448 0.000000 8 C 4.177816 4.512673 0.000000 9 H 4.434524 4.587806 1.090500 0.000000 10 C 4.610332 5.209253 1.348886 2.216610 0.000000 11 H 5.238797 5.908402 2.216610 2.760922 1.090500 12 C 2.817469 3.918818 4.610260 5.238623 4.177874 13 H 3.918818 5.020090 5.209199 5.908220 4.512737 14 C 1.481734 2.190683 4.235729 4.809194 4.471472 15 H 2.122314 2.511893 3.609766 4.245810 4.008104 16 H 2.121190 2.501206 5.275570 5.824471 5.556885 17 C 2.546151 3.526780 4.471405 5.227693 4.235672 18 H 3.296222 4.194995 5.556806 6.337244 5.275455 19 H 3.292810 4.195631 4.007956 4.923035 3.609557 20 C 2.425133 3.438605 4.558007 4.919892 4.338584 21 C 1.342276 2.134278 4.338458 4.495314 4.558110 22 H 2.137942 2.496835 4.786214 4.697760 5.121553 23 H 3.392289 4.312081 5.121449 5.372750 4.786395 11 12 13 14 15 11 H 0.000000 12 C 4.434584 0.000000 13 H 4.587827 1.101448 0.000000 14 C 5.227789 2.546151 3.526780 0.000000 15 H 4.923205 3.292870 4.195701 1.128257 0.000000 16 H 6.337334 3.296161 4.194925 1.125035 1.803697 17 C 4.809116 1.481734 2.190684 1.521703 2.167118 18 H 5.824318 2.121195 2.501173 2.168787 2.887197 19 H 4.245537 2.122313 2.511930 2.167120 2.249743 20 C 4.495525 1.342276 2.134277 2.896561 3.679549 21 C 4.920125 2.425134 3.438605 2.487310 3.206467 22 H 5.373027 3.392290 4.312081 3.494898 4.128907 23 H 4.698052 2.137942 2.496834 3.995105 4.752598 16 17 18 19 20 16 H 0.000000 17 C 2.168789 0.000000 18 H 2.259270 1.125034 0.000000 19 H 2.887262 1.128257 1.803695 0.000000 20 C 3.687609 2.487310 3.213648 3.206427 0.000000 21 C 3.213607 2.896561 3.687680 3.679480 1.447955 22 H 4.133708 3.995105 4.759264 4.752514 2.185147 23 H 4.759178 3.494897 4.133743 4.128875 1.099949 21 22 23 21 C 0.000000 22 H 1.099949 0.000000 23 H 2.185147 2.462079 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): 1.0971022 0.6009904 0.5169496 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 442.3906180135 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.952910681341E-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=1.28D-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=9.05D-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 8 -0.000135457 -0.000000025 -0.000078601 2 6 0.000043231 0.000001423 -0.000046628 3 6 0.000043301 -0.000001448 -0.000046627 4 8 -0.000063526 0.000039663 -0.000033731 5 8 -0.000063331 -0.000039662 -0.000033683 6 6 -0.000081767 -0.000013284 0.000040601 7 1 -0.000006296 -0.000000956 0.000003540 8 6 0.000291805 0.000015124 -0.000039749 9 1 0.000044215 -0.000017085 0.000020753 10 6 0.000291772 -0.000015006 -0.000039744 11 1 0.000044197 0.000017093 0.000020739 12 6 -0.000081682 0.000013252 0.000040595 13 1 -0.000006281 0.000000954 0.000003537 14 6 -0.000008090 0.000006000 -0.000018514 15 1 -0.000010153 -0.000001649 -0.000006745 16 1 0.000008322 -0.000001856 -0.000007975 17 6 -0.000008100 -0.000005913 -0.000018455 18 1 0.000008301 0.000001864 -0.000007942 19 1 -0.000010118 0.000001642 -0.000006729 20 6 -0.000138604 -0.000009177 0.000108722 21 6 -0.000138680 0.000009069 0.000108718 22 1 -0.000011532 -0.000002599 0.000018965 23 1 -0.000011528 0.000002576 0.000018951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291805 RMS 0.000066720 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 = 0.064934093 at pt 380 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 17.51001 # 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 8 0 1.922840 0.000248 0.384339 2 6 0 1.697534 -1.136644 -0.418486 3 6 0 1.697157 1.137007 -0.418569 4 8 0 1.841398 -2.221644 0.113397 5 8 0 1.840662 2.222092 0.113236 6 6 0 -2.112139 1.408516 0.532201 7 1 0 -2.111782 2.509824 0.549494 8 6 0 1.314855 0.674511 -1.790140 9 1 0 1.085873 1.380472 -2.589130 10 6 0 1.315079 -0.674375 -1.790091 11 1 0 1.086333 -1.380470 -2.589030 12 6 0 -2.111990 -1.408943 0.532054 13 1 0 -2.111531 -2.510252 0.549243 14 6 0 -1.283336 0.760626 1.575671 15 1 0 -0.222236 1.124727 1.455376 16 1 0 -1.632733 1.129287 2.579524 17 6 0 -1.283213 -0.761074 1.575559 18 1 0 -1.632471 -1.129938 2.579385 19 1 0 -0.222064 -1.124988 1.455128 20 6 0 -2.822288 -0.724179 -0.378042 21 6 0 -2.822354 0.723772 -0.377975 22 1 0 -3.431152 1.230839 -1.140947 23 1 0 -3.431058 -1.231231 -1.141046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409898 0.000000 3 C 1.409899 2.273651 0.000000 4 O 2.239831 1.216890 3.403576 0.000000 5 O 2.239831 3.403575 1.216890 4.443736 0.000000 6 C 4.276230 4.679237 3.935533 5.383672 4.057348 7 H 4.754306 5.361400 4.162907 6.180987 3.986844 8 C 2.356403 2.303945 1.497085 3.505484 2.508848 9 H 3.383349 3.379601 2.268100 4.566149 2.929303 10 C 2.356402 1.497085 2.303945 2.508848 3.505484 11 H 3.383349 2.268100 3.379600 2.929302 4.566149 12 C 4.276387 3.935753 4.679225 4.057713 5.383613 13 H 4.754572 4.163206 5.361461 3.987344 6.181021 14 C 3.503857 4.057325 3.605828 4.560279 3.746193 15 H 2.648193 3.508658 2.682516 4.154238 2.694643 16 H 4.328472 5.021274 4.480714 5.420343 4.397872 17 C 3.503911 3.605846 4.057322 3.746248 4.560293 18 H 4.328485 4.480649 5.021274 4.397805 5.420393 19 H 2.648274 2.682429 3.508671 2.694582 4.154330 20 C 4.860273 4.538783 4.887846 4.922792 5.537596 21 C 4.860192 4.887963 4.538545 5.537825 4.922395 22 H 5.701410 5.694765 5.179787 6.425948 5.508864 23 H 5.701540 5.180106 5.694657 5.509387 6.425706 6 7 8 9 10 6 C 0.000000 7 H 1.101443 0.000000 8 C 4.204321 4.536970 0.000000 9 H 4.468867 4.620757 1.090504 0.000000 10 C 4.634361 5.230312 1.348887 2.216619 0.000000 11 H 5.267898 5.934026 2.216619 2.760943 1.090504 12 C 2.817460 3.918806 4.634289 5.267728 4.204372 13 H 3.918806 5.020076 5.230254 5.933845 4.537024 14 C 1.481725 2.190675 4.252845 4.831452 4.487688 15 H 2.122386 2.511872 3.619215 4.258472 4.016611 16 H 2.121163 2.501278 5.290469 5.845417 5.571026 17 C 2.546142 3.526771 4.487626 5.248183 4.252791 18 H 3.296179 4.195005 5.570953 6.356501 5.290360 19 H 3.292844 4.195601 4.016476 4.933970 3.619020 20 C 2.425127 3.438592 4.589805 4.959051 4.371975 21 C 1.342274 2.134266 4.371857 4.538138 4.589906 22 H 2.137940 2.496823 4.822399 4.745855 5.155380 23 H 3.392281 4.312065 5.155275 5.414850 4.822568 11 12 13 14 15 11 H 0.000000 12 C 4.468920 0.000000 13 H 4.620768 1.101443 0.000000 14 C 5.248272 2.546142 3.526770 0.000000 15 H 4.934125 3.292898 4.195663 1.128261 0.000000 16 H 6.356584 3.296125 4.194942 1.125038 1.803672 17 C 4.831376 1.481725 2.190675 1.521701 2.167109 18 H 5.845270 2.121167 2.501248 2.168772 2.887157 19 H 4.258215 2.122385 2.511906 2.167111 2.249715 20 C 4.538337 1.342274 2.134265 2.896552 3.679694 21 C 4.959278 2.425128 3.438592 2.487301 3.206642 22 H 5.415123 3.392281 4.312065 3.494886 4.129079 23 H 4.746130 2.137940 2.496823 3.995092 4.752735 16 17 18 19 20 16 H 0.000000 17 C 2.168774 0.000000 18 H 2.259225 1.125038 0.000000 19 H 2.887215 1.128262 1.803670 0.000000 20 C 3.687489 2.487301 3.213515 3.206606 0.000000 21 C 3.213478 2.896553 3.687552 3.679632 1.447952 22 H 4.133585 3.995092 4.759138 4.752660 2.185140 23 H 4.759061 3.494886 4.133617 4.129050 1.099945 21 22 23 21 C 0.000000 22 H 1.099945 0.000000 23 H 2.185140 2.462070 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): 1.0976140 0.5983331 0.5148710 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 442.1621393786 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.953326968207E-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=1.29D-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 8 -0.000128440 -0.000000023 -0.000082731 2 6 0.000040435 0.000001349 -0.000045533 3 6 0.000040504 -0.000001378 -0.000045527 4 8 -0.000060452 0.000039933 -0.000035819 5 8 -0.000060269 -0.000039927 -0.000035771 6 6 -0.000076841 -0.000012752 0.000038601 7 1 -0.000005923 -0.000000917 0.000003370 8 6 0.000275344 0.000015195 -0.000031327 9 1 0.000041896 -0.000017167 0.000022030 10 6 0.000275316 -0.000015083 -0.000031323 11 1 0.000041881 0.000017172 0.000022013 12 6 -0.000076767 0.000012723 0.000038596 13 1 -0.000005908 0.000000915 0.000003369 14 6 -0.000009441 0.000005778 -0.000016172 15 1 -0.000009899 -0.000001584 -0.000006057 16 1 0.000007583 -0.000001785 -0.000007664 17 6 -0.000009444 -0.000005691 -0.000016116 18 1 0.000007564 0.000001790 -0.000007634 19 1 -0.000009862 0.000001578 -0.000006044 20 6 -0.000128179 -0.000008802 0.000102022 21 6 -0.000128258 0.000008698 0.000102022 22 1 -0.000010420 -0.000002495 0.000017854 23 1 -0.000010419 0.000002472 0.000017842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275344 RMS 0.000063027 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 = 0.069140204 at pt 380 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 17.77533 # 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 8 0 1.916846 0.000246 0.384687 2 6 0 1.701041 -1.136648 -0.420737 3 6 0 1.700668 1.137011 -0.420819 4 8 0 1.838319 -2.221638 0.112893 5 8 0 1.837593 2.222084 0.112732 6 6 0 -2.117818 1.408511 0.535521 7 1 0 -2.117197 2.509816 0.552658 8 6 0 1.334913 0.674516 -1.796894 9 1 0 1.115681 1.380488 -2.598610 10 6 0 1.335135 -0.674372 -1.796846 11 1 0 1.116135 -1.380474 -2.598511 12 6 0 -2.117661 -1.408940 0.535375 13 1 0 -2.116931 -2.510246 0.552410 14 6 0 -1.283824 0.760628 1.574838 15 1 0 -0.223314 1.124716 1.449375 16 1 0 -1.628264 1.129271 2.580413 17 6 0 -1.283701 -0.761071 1.574729 18 1 0 -1.628010 -1.129911 2.580276 19 1 0 -0.223142 -1.124971 1.449141 20 6 0 -2.832730 -0.724182 -0.370977 21 6 0 -2.832801 0.723767 -0.370910 22 1 0 -3.445429 1.230828 -1.130809 23 1 0 -3.445324 -1.231233 -1.130910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409896 0.000000 3 C 1.409897 2.273659 0.000000 4 O 2.239823 1.216885 3.403575 0.000000 5 O 2.239823 3.403574 1.216885 4.443722 0.000000 6 C 4.276035 4.687850 3.945774 5.385872 4.060286 7 H 4.753910 5.368718 4.172331 6.182731 3.989572 8 C 2.356392 2.303947 1.497084 3.505483 2.508850 9 H 3.383341 3.379608 2.268097 4.566155 2.929304 10 C 2.356392 1.497084 2.303947 2.508850 3.505483 11 H 3.383341 2.268097 3.379608 2.929303 4.566154 12 C 4.276185 3.945982 4.687836 4.060634 5.385814 13 H 4.754163 4.172613 5.368773 3.990047 6.182760 14 C 3.498418 4.060959 3.609918 4.558395 3.743908 15 H 2.641643 3.509163 2.683186 4.151457 2.690384 16 H 4.320153 5.022505 4.482103 5.416128 4.392704 17 C 3.498472 3.609935 4.060959 3.743960 4.558412 18 H 4.320170 4.482042 5.022510 4.392640 5.416184 19 H 2.641728 2.683106 3.509182 2.690327 4.151553 20 C 4.863569 4.552766 4.900839 4.929017 5.543137 21 C 4.863493 4.900954 4.552538 5.543360 4.928635 22 H 5.706580 5.709229 5.195691 6.433064 5.517182 23 H 5.706702 5.195995 5.709120 5.517684 6.432826 6 7 8 9 10 6 C 0.000000 7 H 1.101438 0.000000 8 C 4.230870 4.561337 0.000000 9 H 4.503230 4.653749 1.090508 0.000000 10 C 4.658456 5.251459 1.348888 2.216627 0.000000 11 H 5.297079 5.959754 2.216627 2.760962 1.090508 12 C 2.817451 3.918794 4.658383 5.296912 4.230915 13 H 3.918794 5.020062 5.251397 5.959574 4.561381 14 C 1.481715 2.190667 4.270103 4.853815 4.504045 15 H 2.122455 2.511851 3.628914 4.271360 4.025348 16 H 2.121137 2.501349 5.305473 5.866398 5.585271 17 C 2.546132 3.526761 4.503987 5.268783 4.270051 18 H 3.296138 4.195015 5.585203 6.375799 5.305369 19 H 3.292876 4.195570 4.025225 4.945105 3.628732 20 C 2.425122 3.438580 4.621563 4.998194 4.405301 21 C 1.342271 2.134254 4.405190 4.580878 4.621663 22 H 2.137938 2.496812 4.858480 4.793805 5.189141 23 H 3.392272 4.312049 5.189035 5.456923 4.858637 11 12 13 14 15 11 H 0.000000 12 C 4.503276 0.000000 13 H 4.653752 1.101438 0.000000 14 C 5.268867 2.546132 3.526761 0.000000 15 H 4.945248 3.292925 4.195626 1.128265 0.000000 16 H 6.375876 3.296089 4.194958 1.125041 1.803650 17 C 4.853742 1.481715 2.190667 1.521698 2.167101 18 H 5.866255 2.121140 2.501322 2.168757 2.887118 19 H 4.271116 2.122454 2.511882 2.167102 2.249687 20 C 4.581066 1.342271 2.134253 2.896544 3.679831 21 C 4.998413 2.425122 3.438580 2.487293 3.206809 22 H 5.457189 3.392273 4.312049 3.494875 4.129242 23 H 4.794063 2.137938 2.496812 3.995080 4.752864 16 17 18 19 20 16 H 0.000000 17 C 2.168759 0.000000 18 H 2.259183 1.125041 0.000000 19 H 2.887170 1.128265 1.803648 0.000000 20 C 3.687374 2.487293 3.213388 3.206776 0.000000 21 C 3.213355 2.896544 3.687431 3.679775 1.447949 22 H 4.133469 3.995080 4.759019 4.752796 2.185134 23 H 4.758950 3.494875 4.133498 4.129215 1.099941 21 22 23 21 C 0.000000 22 H 1.099941 0.000000 23 H 2.185134 2.462061 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): 1.0981796 0.5956813 0.5127842 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 441.9343048828 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= 0.000269 0.000000 -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) = -0.953717386635E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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 8 -0.000121740 -0.000000020 -0.000086460 2 6 0.000037814 0.000001294 -0.000044433 3 6 0.000037880 -0.000001316 -0.000044439 4 8 -0.000057481 0.000040169 -0.000037656 5 8 -0.000057300 -0.000040172 -0.000037595 6 6 -0.000072224 -0.000012242 0.000036680 7 1 -0.000005568 -0.000000880 0.000003209 8 6 0.000259805 0.000015256 -0.000023508 9 1 0.000039692 -0.000017241 0.000023213 10 6 0.000259752 -0.000015153 -0.000023500 11 1 0.000039672 0.000017246 0.000023199 12 6 -0.000072141 0.000012215 0.000036669 13 1 -0.000005549 0.000000879 0.000003202 14 6 -0.000010516 0.000005561 -0.000014098 15 1 -0.000009638 -0.000001524 -0.000005439 16 1 0.000006916 -0.000001713 -0.000007375 17 6 -0.000010517 -0.000005479 -0.000014044 18 1 0.000006900 0.000001722 -0.000007346 19 1 -0.000009608 0.000001517 -0.000005426 20 6 -0.000118629 -0.000008445 0.000095766 21 6 -0.000118695 0.000008347 0.000095760 22 1 -0.000009417 -0.000002396 0.000016818 23 1 -0.000009409 0.000002374 0.000016802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259805 RMS 0.000059606 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 = 0.073597704 at pt 379 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 18.04066 # 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 8 0 2.011735 0.000303 0.280492 2 6 0 1.359565 -1.139652 -0.231116 3 6 0 1.359050 1.139935 -0.231112 4 8 0 1.822096 -2.218292 0.105494 5 8 0 1.821009 2.218816 0.105510 6 6 0 -1.418831 1.351430 0.133776 7 1 0 -1.274785 2.440190 0.036020 8 6 0 0.213922 0.711527 -1.079729 9 1 0 -0.116338 1.340579 -1.911448 10 6 0 0.214207 -0.711835 -1.079708 11 1 0 -0.116015 -1.341159 -1.911218 12 6 0 -1.419023 -1.351763 0.133739 13 1 0 -1.275151 -2.440536 0.035856 14 6 0 -1.031270 0.760883 1.446921 15 1 0 -0.021261 1.145166 1.757068 16 1 0 -1.761747 1.131542 2.219007 17 6 0 -1.031110 -0.761330 1.446817 18 1 0 -1.761161 -1.132292 2.219166 19 1 0 -0.020926 -1.145431 1.756613 20 6 0 -2.374354 -0.693540 -0.658384 21 6 0 -2.374324 0.693405 -0.658323 22 1 0 -2.989413 1.257451 -1.374131 23 1 0 -2.989434 -1.257455 -1.374298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409456 0.000000 3 C 1.409431 2.279586 0.000000 4 O 2.233551 1.220944 3.406670 0.000000 5 O 2.233561 3.406692 1.220944 4.437108 0.000000 6 C 3.689967 3.749416 2.809715 4.821548 3.354060 7 H 4.100491 4.452688 2.949426 5.594368 3.104477 8 C 2.363932 2.336559 1.488288 3.546099 2.501887 9 H 3.336111 3.339663 2.245118 4.526714 2.931336 10 C 2.363978 1.488282 2.336628 2.501884 3.546163 11 H 3.336231 2.245147 3.339820 2.931342 4.526883 12 C 3.690491 2.810456 3.749582 3.355075 4.821580 13 H 4.101361 2.950475 4.453095 3.105991 5.594695 14 C 3.346479 3.484815 2.945014 4.337812 3.472816 15 H 2.761170 3.328656 2.420361 4.175944 2.697097 16 H 4.390525 4.572091 3.967686 5.341559 4.299439 17 C 3.346536 2.945151 3.484698 3.473136 4.337621 18 H 4.390442 3.967729 4.571936 4.299621 5.341293 19 H 2.761042 2.420094 3.328405 2.697027 4.175766 20 C 4.538798 3.784670 4.181208 4.529743 5.163954 21 C 4.538643 4.181451 3.784175 5.164430 4.528923 22 H 5.415688 5.095704 4.497714 6.117246 5.123838 23 H 5.415901 4.498282 5.095456 5.124823 6.116752 6 7 8 9 10 6 C 0.000000 7 H 1.102590 0.000000 8 C 2.132593 2.539571 0.000000 9 H 2.424778 2.518685 1.093861 0.000000 10 C 2.897658 3.660220 1.423363 2.239074 0.000000 11 H 3.623447 4.408297 2.239141 2.681737 1.093848 12 C 2.703193 3.795953 2.897616 3.623324 2.132933 13 H 3.795950 4.880726 3.660242 4.408136 2.539897 14 C 1.491073 2.206811 2.817251 3.528710 3.178674 15 H 2.151935 2.492071 2.879370 3.674947 3.398705 16 H 2.124648 2.591356 3.867990 4.451037 4.264265 17 C 2.517570 3.507058 3.178498 4.066051 2.817196 18 H 3.261123 4.214893 4.264193 5.087486 3.868002 19 H 3.289689 4.170046 3.398277 4.432157 2.878890 20 C 2.392164 3.392862 2.975050 3.287316 2.622689 21 C 1.404773 2.177696 2.622390 2.662266 2.975359 22 H 2.179299 2.515421 3.262830 2.924069 3.771996 23 H 3.398142 4.312957 3.771625 3.910626 3.263097 11 12 13 14 15 11 H 0.000000 12 C 2.424828 0.000000 13 H 2.518596 1.102591 0.000000 14 C 4.066125 2.517553 3.507088 0.000000 15 H 4.432507 3.289922 4.170379 1.124270 0.000000 16 H 5.087381 3.260768 4.214577 1.125656 1.800795 17 C 3.528456 1.491061 2.206830 1.522213 2.179627 18 H 4.450866 2.124673 2.591244 2.170994 2.903033 19 H 3.674280 2.151968 2.492264 2.179618 2.290597 20 C 2.662537 1.404767 2.177661 2.889901 3.840872 21 C 3.287728 2.392211 3.392882 2.498080 3.402222 22 H 3.911222 3.398204 4.312988 3.469761 4.315894 23 H 2.924351 2.179279 2.515349 3.983387 4.938430 16 17 18 19 20 16 H 0.000000 17 C 2.170961 0.000000 18 H 2.263835 1.125660 0.000000 19 H 2.903252 1.124268 1.800707 0.000000 20 C 3.462021 2.498154 2.974694 3.402210 0.000000 21 C 2.974264 2.889999 3.462526 3.840796 1.386945 22 H 3.799166 3.983488 4.486787 4.938351 2.167247 23 H 4.486242 3.469851 3.799645 4.315923 1.099480 21 22 23 21 C 0.000000 22 H 1.099483 0.000000 23 H 2.167218 2.514907 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): 1.2225328 0.8830616 0.6764073 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 470.7754875769 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= 0.002798 -0.000003 -0.001723 Rot= 0.999995 0.000000 0.003207 0.000002 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) = -0.513498632671E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-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=7.31D-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 8 -0.000484447 -0.000006560 -0.001054494 2 6 -0.000357721 -0.000057032 -0.000175723 3 6 -0.000347831 0.000045405 -0.000183462 4 8 0.000203058 0.000230855 -0.000067630 5 8 0.000204246 -0.000229986 -0.000067428 6 6 0.010358051 -0.002198763 -0.004913969 7 1 0.000006371 -0.000088713 -0.000074073 8 6 -0.008045820 0.004794314 0.006971432 9 1 0.000838396 -0.000567555 -0.000247938 10 6 -0.008051150 -0.004770319 0.006996966 11 1 0.000843377 0.000570939 -0.000251625 12 6 0.010368994 0.002200755 -0.004923401 13 1 0.000010671 0.000093636 -0.000072926 14 6 -0.000225126 0.000069256 0.000148113 15 1 -0.000055878 -0.000039898 0.000184031 16 1 -0.000139620 0.000064102 -0.000203882 17 6 -0.000235417 -0.000073482 0.000155209 18 1 -0.000146098 -0.000057986 -0.000207869 19 1 -0.000051567 0.000036318 0.000178071 20 6 -0.001894293 0.002696379 -0.001645311 21 6 -0.001894758 -0.002707991 -0.001659187 22 1 -0.000449979 0.000104628 0.000556939 23 1 -0.000453462 -0.000108302 0.000558159 ------------------------------------------------------------------- Cartesian Forces: Max 0.010368994 RMS 0.002895446 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 = 0.000006999 at pt 46 Maximum DWI gradient std dev = 0.023927180 at pt 26 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 8 0 2.011158 0.000297 0.279222 2 6 0 1.358932 -1.139640 -0.231520 3 6 0 1.358434 1.139916 -0.231530 4 8 0 1.822399 -2.218091 0.105453 5 8 0 1.821314 2.218611 0.105469 6 6 0 -1.401947 1.347694 0.125600 7 1 0 -1.274535 2.439475 0.034581 8 6 0 0.200884 0.718723 -1.067769 9 1 0 -0.101900 1.333580 -1.921389 10 6 0 0.201156 -0.718999 -1.067722 11 1 0 -0.101522 -1.334102 -1.921193 12 6 0 -1.402115 -1.348022 0.125551 13 1 0 -1.274828 -2.439802 0.034411 14 6 0 -1.031622 0.760960 1.447144 15 1 0 -0.022092 1.144359 1.760764 16 1 0 -1.764739 1.132949 2.215195 17 6 0 -1.031477 -0.761408 1.447044 18 1 0 -1.764235 -1.133644 2.215319 19 1 0 -0.021770 -1.144660 1.760284 20 6 0 -2.377325 -0.688923 -0.660947 21 6 0 -2.377291 0.688770 -0.660900 22 1 0 -2.999311 1.260417 -1.364207 23 1 0 -2.999367 -1.260460 -1.364329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409154 0.000000 3 C 1.409130 2.279556 0.000000 4 O 2.233175 1.221232 3.406615 0.000000 5 O 2.233193 3.406643 1.221233 4.436702 0.000000 6 C 3.672651 3.733205 2.791132 4.807455 3.338909 7 H 4.099417 4.451519 2.948253 5.593651 3.104526 8 C 2.368040 2.343908 1.488832 3.553960 2.500388 9 H 3.329467 3.332642 2.241809 4.519444 2.930902 10 C 2.368069 1.488830 2.343944 2.500408 3.553989 11 H 3.329545 2.241815 3.332747 2.930904 4.519561 12 C 3.673148 2.791828 3.733360 3.339897 4.807471 13 H 4.100210 2.949208 4.451873 3.105964 5.593922 14 C 3.346813 3.484959 2.945152 4.338238 3.473339 15 H 2.763684 3.330627 2.423862 4.177112 2.700401 16 H 4.391844 4.572570 3.967458 5.343036 4.299929 17 C 3.346883 2.945283 3.484870 3.473672 4.338059 18 H 4.391798 3.967522 4.572440 4.300174 5.342775 19 H 2.763560 2.423561 3.330401 2.700311 4.176956 20 C 4.540675 3.787766 4.181501 4.534689 5.164273 21 C 4.540518 4.181723 3.787286 5.164738 4.533874 22 H 5.421584 5.102699 4.504157 6.124443 5.129962 23 H 5.421820 4.504734 5.102496 5.130959 6.123986 6 7 8 9 10 6 C 0.000000 7 H 1.102952 0.000000 8 C 2.094946 2.520520 0.000000 9 H 2.424971 2.534541 1.094712 0.000000 10 C 2.874922 3.656322 1.437722 2.243584 0.000000 11 H 3.615590 4.409183 2.243630 2.667682 1.094705 12 C 2.695716 3.790737 2.874901 3.615455 2.095245 13 H 3.790725 4.879277 3.656338 4.409005 2.520792 14 C 1.492607 2.207205 2.801007 3.541086 3.167739 15 H 2.149211 2.495125 2.869056 3.687876 3.394448 16 H 2.131700 2.588898 3.848781 4.462804 4.251118 17 C 2.516302 3.507105 3.167615 4.074240 2.800934 18 H 3.264233 4.214570 4.251073 5.095381 3.848773 19 H 3.284647 4.170551 3.394062 4.438785 2.868537 20 C 2.391198 3.389215 2.965491 3.294965 2.610544 21 C 1.415648 2.182826 2.610254 2.679928 2.965756 22 H 2.186027 2.514287 3.259227 2.951406 3.774783 23 H 3.402073 4.315265 3.774483 3.928699 3.259526 11 12 13 14 15 11 H 0.000000 12 C 2.425056 0.000000 13 H 2.534484 1.102947 0.000000 14 C 4.074318 2.516283 3.507113 0.000000 15 H 4.439131 3.284867 4.170833 1.124501 0.000000 16 H 5.095325 3.263943 4.214307 1.125051 1.800960 17 C 3.540878 1.492593 2.207206 1.522368 2.179272 18 H 4.462682 2.131717 2.588808 2.171713 2.903615 19 H 3.687211 2.149200 2.495233 2.179276 2.289019 20 C 2.680253 1.415637 2.182797 2.890869 3.843531 21 C 3.295371 2.391233 3.389225 2.501976 3.408662 22 H 3.929242 3.402113 4.315275 3.467701 4.317725 23 H 2.951784 2.186007 2.514231 3.982780 4.941004 16 17 18 19 20 16 H 0.000000 17 C 2.171709 0.000000 18 H 2.266593 1.125051 0.000000 19 H 2.903857 1.124504 1.800934 0.000000 20 C 3.459288 2.502038 2.974317 3.408622 0.000000 21 C 2.973960 2.890962 3.459720 3.843446 1.377693 22 H 3.788474 3.982874 4.479950 4.940910 2.163647 23 H 4.479476 3.467775 3.788867 4.317720 1.099243 21 22 23 21 C 0.000000 22 H 1.099241 0.000000 23 H 2.163628 2.520877 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): 1.2248111 0.8852130 0.6773396 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 470.9814769410 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= 0.000019 0.000001 -0.000031 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) = -0.541874057808E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=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=9.38D-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 8 -0.000930043 -0.000004100 -0.002176710 2 6 -0.000751815 -0.000086952 -0.000295014 3 6 -0.000740713 0.000085318 -0.000301350 4 8 0.000492902 0.000436416 -0.000140102 5 8 0.000497840 -0.000437213 -0.000138810 6 6 0.020257076 -0.004685840 -0.010316446 7 1 0.000036589 -0.000166836 -0.000154622 8 6 -0.016019867 0.008508202 0.014351035 9 1 0.001483641 -0.000921582 -0.000663384 10 6 -0.016025211 -0.008494466 0.014354773 11 1 0.001485159 0.000925113 -0.000663664 12 6 0.020268542 0.004684566 -0.010317346 13 1 0.000039505 0.000166711 -0.000155283 14 6 -0.000349831 0.000095102 0.000174485 15 1 -0.000103193 -0.000089853 0.000395346 16 1 -0.000316193 0.000145886 -0.000438337 17 6 -0.000357745 -0.000094442 0.000178121 18 1 -0.000318740 -0.000144424 -0.000439154 19 1 -0.000104345 0.000088868 0.000396667 20 6 -0.003301278 0.004526602 -0.002922249 21 6 -0.003300400 -0.004535899 -0.002926849 22 1 -0.000970601 0.000270696 0.001098599 23 1 -0.000971279 -0.000271874 0.001100293 ------------------------------------------------------------------- Cartesian Forces: Max 0.020268542 RMS 0.005708606 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 = 0.000008236 at pt 13 Maximum DWI gradient std dev = 0.015101252 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 0.53062 # 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 8 0 2.010603 0.000295 0.277831 2 6 0 1.358256 -1.139663 -0.231706 3 6 0 1.357767 1.139938 -0.231720 4 8 0 1.822736 -2.217840 0.105357 5 8 0 1.821655 2.218361 0.105374 6 6 0 -1.385126 1.343760 0.116974 7 1 0 -1.274005 2.438350 0.033029 8 6 0 0.187632 0.725535 -1.055607 9 1 0 -0.088496 1.326007 -1.929661 10 6 0 0.187902 -0.725802 -1.055558 11 1 0 -0.088111 -1.326507 -1.929477 12 6 0 -1.385286 -1.344091 0.116926 13 1 0 -1.274275 -2.438676 0.032855 14 6 0 -1.031889 0.761022 1.447193 15 1 0 -0.023051 1.143510 1.764714 16 1 0 -1.768034 1.134479 2.210714 17 6 0 -1.031749 -0.761470 1.447096 18 1 0 -1.767550 -1.135164 2.210832 19 1 0 -0.022738 -1.143817 1.764248 20 6 0 -2.380000 -0.685115 -0.663309 21 6 0 -2.379966 0.684956 -0.663265 22 1 0 -3.009436 1.263551 -1.353637 23 1 0 -3.009498 -1.263605 -1.353748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408790 0.000000 3 C 1.408767 2.279601 0.000000 4 O 2.232748 1.221400 3.406536 0.000000 5 O 2.232769 3.406565 1.221401 4.436201 0.000000 6 C 3.655372 3.716869 2.772471 4.793278 3.323929 7 H 4.097889 4.449840 2.946556 5.592419 3.104310 8 C 2.372183 2.351200 1.489877 3.561581 2.499286 9 H 3.322160 3.325007 2.238147 4.511425 2.930245 10 C 2.372210 1.489880 2.351229 2.499317 3.561601 11 H 3.322229 2.238150 3.325100 2.930249 4.511531 12 C 3.655862 2.773150 3.717028 3.324903 4.793294 13 H 4.098661 2.947482 4.450183 3.105722 5.592677 14 C 3.347069 3.484839 2.944959 4.338551 3.473762 15 H 2.766498 3.332654 2.427431 4.178405 2.704007 16 H 4.393234 4.572836 3.966881 5.344549 4.300363 17 C 3.347143 2.945086 3.484761 3.474099 4.338377 18 H 4.393200 3.966949 4.572719 4.300625 5.344294 19 H 2.766388 2.427138 3.332450 2.703927 4.178264 20 C 4.542348 3.790443 4.181865 4.539063 5.164780 21 C 4.542193 4.182079 3.789972 5.165241 4.538254 22 H 5.427550 5.109884 4.510703 6.131773 5.136128 23 H 5.427790 4.511277 5.109694 5.137124 6.131326 6 7 8 9 10 6 C 0.000000 7 H 1.103414 0.000000 8 C 2.056870 2.501049 0.000000 9 H 2.422866 2.548509 1.095803 0.000000 10 C 2.851724 3.651582 1.451337 2.247303 0.000000 11 H 3.605625 4.408166 2.247345 2.652514 1.095794 12 C 2.687851 3.785008 2.851711 3.605496 2.057163 13 H 3.784995 4.877027 3.651597 4.407990 2.501308 14 C 1.494604 2.207240 2.784330 3.551386 3.156310 15 H 2.147184 2.498046 2.858898 3.699459 3.390097 16 H 2.138730 2.585818 3.828931 4.472162 4.237317 17 C 2.515173 3.506725 3.156199 4.080413 2.784258 18 H 3.267347 4.213836 4.237283 5.101007 3.828926 19 H 3.279886 4.170697 3.389737 4.444021 2.858393 20 C 2.390596 3.385875 2.955769 3.301401 2.598006 21 C 1.425658 2.186862 2.597718 2.695467 2.956023 22 H 2.192604 2.512910 3.255692 2.977851 3.777479 23 H 3.405871 4.317356 3.777196 3.945886 3.255996 11 12 13 14 15 11 H 0.000000 12 C 2.422961 0.000000 13 H 2.548461 1.103408 0.000000 14 C 4.080489 2.515154 3.506732 0.000000 15 H 4.444352 3.280099 4.170966 1.124665 0.000000 16 H 5.100958 3.267071 4.213586 1.124431 1.801101 17 C 3.551192 1.494587 2.207243 1.522492 2.178830 18 H 4.472057 2.138743 2.585740 2.172525 2.904248 19 H 3.698818 2.147165 2.498145 2.178835 2.287327 20 C 2.695797 1.425648 2.186835 2.891874 3.846346 21 C 3.301799 2.390630 3.385884 2.505420 3.414733 22 H 3.946408 3.405909 4.317364 3.465238 4.319378 23 H 2.978242 2.192584 2.512859 3.981874 4.943468 16 17 18 19 20 16 H 0.000000 17 C 2.172521 0.000000 18 H 2.269643 1.124431 0.000000 19 H 2.904483 1.124668 1.801078 0.000000 20 C 3.456216 2.505478 2.972932 3.414693 0.000000 21 C 2.972589 2.891964 3.456635 3.846265 1.370071 22 H 3.776551 3.981967 4.472310 4.943379 2.161028 23 H 4.471849 3.465308 3.776926 4.319373 1.098920 21 22 23 21 C 0.000000 22 H 1.098918 0.000000 23 H 2.161011 2.527156 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): 1.2272545 0.8874516 0.6782810 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 471.2090509206 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= -0.000009 0.000000 0.000004 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) = -0.587017288731E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-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=3.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.15D-06 Max=9.60D-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=2.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=4.23D-08 Max=5.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=7.86D-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 8 -0.001229715 -0.000003821 -0.003326069 2 6 -0.001229241 -0.000112603 -0.000066876 3 6 -0.001216879 0.000112012 -0.000072360 4 8 0.000797790 0.000652773 -0.000297760 5 8 0.000805213 -0.000652297 -0.000295574 6 6 0.028160284 -0.006916609 -0.015123043 7 1 0.000100040 -0.000246837 -0.000234195 8 6 -0.022589989 0.011021694 0.020525000 9 1 0.001849036 -0.001246737 -0.000816787 10 6 -0.022593109 -0.011008654 0.020524447 11 1 0.001849721 0.001249613 -0.000818392 12 6 0.028170712 0.006912652 -0.015120304 13 1 0.000102751 0.000246847 -0.000234806 14 6 -0.000340632 0.000101490 -0.000101830 15 1 -0.000155313 -0.000126921 0.000586925 16 1 -0.000486271 0.000228680 -0.000703744 17 6 -0.000348048 -0.000100373 -0.000096377 18 1 -0.000488650 -0.000227432 -0.000704113 19 1 -0.000156470 0.000126274 0.000588899 20 6 -0.004097192 0.005241741 -0.003693909 21 6 -0.004098388 -0.005250242 -0.003697317 22 1 -0.001402596 0.000421969 0.001588551 23 1 -0.001403056 -0.000423217 0.001589635 ------------------------------------------------------------------- Cartesian Forces: Max 0.028170712 RMS 0.007988089 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 = 0.000009889 at pt 28 Maximum DWI gradient std dev = 0.008864320 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 0.79589 # 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 8 0 2.010079 0.000293 0.276279 2 6 0 1.357445 -1.139713 -0.231626 3 6 0 1.356963 1.139987 -0.231642 4 8 0 1.823118 -2.217544 0.105197 5 8 0 1.822039 2.218065 0.105214 6 6 0 -1.368419 1.339571 0.107859 7 1 0 -1.273006 2.436788 0.031248 8 6 0 0.174208 0.731815 -1.043208 9 1 0 -0.076541 1.318002 -1.936021 10 6 0 0.174476 -0.732074 -1.043160 11 1 0 -0.076152 -1.318485 -1.935849 12 6 0 -1.368574 -1.339904 0.107813 13 1 0 -1.273259 -2.437114 0.031070 14 6 0 -1.032044 0.761069 1.447000 15 1 0 -0.024161 1.142662 1.768954 16 1 0 -1.771676 1.136178 2.205411 17 6 0 -1.031907 -0.761516 1.446907 18 1 0 -1.771208 -1.136855 2.205528 19 1 0 -0.023855 -1.142974 1.768502 20 6 0 -2.382311 -0.682109 -0.665400 21 6 0 -2.382278 0.681945 -0.665358 22 1 0 -3.019663 1.266833 -1.342457 23 1 0 -3.019727 -1.266894 -1.342562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408372 0.000000 3 C 1.408349 2.279699 0.000000 4 O 2.232269 1.221483 3.406431 0.000000 5 O 2.232293 3.406461 1.221483 4.435609 0.000000 6 C 3.638169 3.700329 2.753689 4.779014 3.309196 7 H 4.095753 4.447441 2.944069 5.590550 3.103645 8 C 2.376255 2.358247 1.491359 3.568817 2.498632 9 H 3.314304 3.316872 2.234173 4.502817 2.929396 10 C 2.376282 1.491366 2.358272 2.498672 3.568830 11 H 3.314370 2.234175 3.316960 2.929403 4.502917 12 C 3.638654 2.754356 3.700492 3.310159 4.779034 13 H 4.096509 2.944973 4.447778 3.105037 5.590801 14 C 3.347219 3.484309 2.944278 4.338723 3.474049 15 H 2.769696 3.334725 2.431028 4.179894 2.707947 16 H 4.394708 4.572770 3.965807 5.346110 4.300708 17 C 3.347298 2.944403 3.484242 3.474388 4.338554 18 H 4.394683 3.965879 4.572665 4.300983 5.345861 19 H 2.769599 2.430743 3.334538 2.707876 4.179765 20 C 4.543735 3.792538 4.182147 4.542798 5.165406 21 C 4.543581 4.182355 3.792075 5.165863 4.541996 22 H 5.433482 5.117078 4.517173 6.139145 5.142244 23 H 5.433724 4.517742 5.116897 5.143237 6.138705 6 7 8 9 10 6 C 0.000000 7 H 1.104019 0.000000 8 C 2.018420 2.481092 0.000000 9 H 2.418028 2.559953 1.097090 0.000000 10 C 2.827912 3.645716 1.463889 2.250116 0.000000 11 H 3.593321 4.404998 2.250160 2.636487 1.097081 12 C 2.679475 3.778677 2.827905 3.593198 2.018713 13 H 3.778664 4.873902 3.645729 4.404824 2.481344 14 C 1.497034 2.206910 2.767134 3.559212 3.144211 15 H 2.145936 2.500799 2.848930 3.709492 3.385569 16 H 2.145625 2.582100 3.808346 4.478616 4.222687 17 C 2.514131 3.505904 3.144109 4.084277 2.767067 18 H 3.270343 4.212674 4.222660 5.103984 3.808347 19 H 3.275456 4.170506 3.385228 4.447771 2.848441 20 C 2.390209 3.382809 2.945796 3.306282 2.585027 21 C 1.434659 2.189798 2.584740 2.708427 2.946045 22 H 2.198935 2.511309 3.252170 3.002816 3.779912 23 H 3.409428 4.319219 3.779639 3.961846 3.252477 11 12 13 14 15 11 H 0.000000 12 C 2.418133 0.000000 13 H 2.559915 1.104012 0.000000 14 C 4.084353 2.514112 3.505911 0.000000 15 H 4.448092 3.275664 4.170765 1.124765 0.000000 16 H 5.103941 3.270075 4.212433 1.123811 1.801207 17 C 3.559034 1.497013 2.206914 1.522584 2.178339 18 H 4.478528 2.145635 2.582033 2.173441 2.904991 19 H 3.708875 2.145912 2.500895 2.178345 2.285636 20 C 2.708761 1.434649 2.189774 2.892787 3.849253 21 C 3.306673 2.390244 3.382819 2.508276 3.420358 22 H 3.962353 3.409466 4.319227 3.462297 4.320802 23 H 3.003212 2.198915 2.511261 3.980600 4.945798 16 17 18 19 20 16 H 0.000000 17 C 2.173437 0.000000 18 H 2.273034 1.123811 0.000000 19 H 2.905220 1.124768 1.801186 0.000000 20 C 3.452622 2.508333 2.970265 3.420320 0.000000 21 C 2.969928 2.892878 3.453032 3.849177 1.364055 22 H 3.763231 3.980693 4.463693 4.945715 2.159398 23 H 4.463239 3.462365 3.763596 4.320802 1.098554 21 22 23 21 C 0.000000 22 H 1.098552 0.000000 23 H 2.159380 2.533727 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): 1.2299323 0.8898168 0.6792520 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 471.4654388882 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= -0.000041 0.000000 0.000038 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) = -0.645109012688E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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=5.64D-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 8 -0.001384378 -0.000003758 -0.004466471 2 6 -0.001834878 -0.000142945 0.000464644 3 6 -0.001821413 0.000142785 0.000459842 4 8 0.001094338 0.000882889 -0.000539409 5 8 0.001103835 -0.000881350 -0.000536509 6 6 0.033901281 -0.008856607 -0.019201433 7 1 0.000216012 -0.000350228 -0.000328617 8 6 -0.027615602 0.012272483 0.025421221 9 1 0.001946223 -0.001510830 -0.000738468 10 6 -0.027617403 -0.012259948 0.025416966 11 1 0.001946747 0.001513792 -0.000740407 12 6 0.033910955 0.008851173 -0.019195989 13 1 0.000218627 0.000350144 -0.000329116 14 6 -0.000180499 0.000088519 -0.000665615 15 1 -0.000211964 -0.000145382 0.000755254 16 1 -0.000650336 0.000303381 -0.000993516 17 6 -0.000187733 -0.000087250 -0.000658454 18 1 -0.000652663 -0.000302116 -0.000993586 19 1 -0.000213006 0.000144914 0.000757523 20 6 -0.004267798 0.005062625 -0.003948510 21 6 -0.004270592 -0.005071052 -0.003951229 22 1 -0.001714786 0.000542860 0.002005532 23 1 -0.001714967 -0.000544095 0.002006347 ------------------------------------------------------------------- Cartesian Forces: Max 0.033910955 RMS 0.009704228 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 = 0.005801057 at pt 24 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 1.06117 # 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 8 0 2.009595 0.000292 0.274559 2 6 0 1.356448 -1.139776 -0.231259 3 6 0 1.355972 1.140050 -0.231277 4 8 0 1.823542 -2.217206 0.104963 5 8 0 1.822467 2.217727 0.104982 6 6 0 -1.351869 1.335139 0.098307 7 1 0 -1.271406 2.434792 0.029162 8 6 0 0.160676 0.737544 -1.030579 9 1 0 -0.066264 1.309739 -1.940424 10 6 0 0.160943 -0.737798 -1.030534 11 1 0 -0.065872 -1.310206 -1.940264 12 6 0 -1.352020 -1.335475 0.098264 13 1 0 -1.271645 -2.435118 0.028982 14 6 0 -1.032075 0.761101 1.446525 15 1 0 -0.025437 1.141879 1.773454 16 1 0 -1.775674 1.138014 2.199241 17 6 0 -1.031942 -0.761547 1.446436 18 1 0 -1.775219 -1.138684 2.199359 19 1 0 -0.025137 -1.142193 1.773015 20 6 0 -2.384249 -0.679786 -0.667210 21 6 0 -2.384217 0.679619 -0.667169 22 1 0 -3.029825 1.270213 -1.330757 23 1 0 -3.029890 -1.270281 -1.330858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.407909 0.000000 3 C 1.407886 2.279826 0.000000 4 O 2.231742 1.221506 3.406295 0.000000 5 O 2.231769 3.406326 1.221506 4.434933 0.000000 6 C 3.621094 3.683585 2.734792 4.764707 3.294756 7 H 4.092918 4.444206 2.940629 5.587980 3.102404 8 C 2.380216 2.364977 1.493194 3.575629 2.498398 9 H 3.306053 3.308395 2.229962 4.493808 2.928384 10 C 2.380243 1.493204 2.364998 2.498447 3.575638 11 H 3.306117 2.229964 3.308478 2.928394 4.493903 12 C 3.621575 2.735449 3.683754 3.295707 4.764731 13 H 4.093661 2.941514 4.444539 3.103778 5.588226 14 C 3.347251 3.483293 2.943024 4.338737 3.474177 15 H 2.773312 3.336829 2.434593 4.181630 2.712194 16 H 4.396257 4.572291 3.964168 5.347696 4.300967 17 C 3.347333 2.943148 3.483235 3.474518 4.338574 18 H 4.396241 3.964245 4.572196 4.301253 5.347453 19 H 2.773224 2.434316 3.336657 2.712132 4.181511 20 C 4.544810 3.794002 4.182235 4.545922 5.166074 21 C 4.544658 4.182438 3.793548 5.166528 4.545127 22 H 5.439255 5.124094 4.523385 6.146426 5.148191 23 H 5.439497 4.523948 5.123920 5.149179 6.145991 6 7 8 9 10 6 C 0.000000 7 H 1.104759 0.000000 8 C 1.979721 2.460601 0.000000 9 H 2.410363 2.568537 1.098511 0.000000 10 C 2.803560 3.638668 1.475342 2.252094 0.000000 11 H 3.578744 4.399654 2.252139 2.619944 1.098501 12 C 2.670614 3.771762 2.803559 3.578627 1.980016 13 H 3.771747 4.869910 3.638680 4.399483 2.460849 14 C 1.499827 2.206227 2.749410 3.564438 3.131423 15 H 2.145434 2.503321 2.839142 3.717894 3.380868 16 H 2.152299 2.577821 3.787026 4.482009 4.207209 17 C 2.513145 3.504653 3.131327 4.085777 2.749348 18 H 3.273140 4.211094 4.207186 5.104224 3.787036 19 H 3.271397 4.170015 3.380543 4.450088 2.838670 20 C 2.389926 3.379934 2.935558 3.309432 2.571648 21 C 1.442706 2.191771 2.571362 2.718665 2.935804 22 H 2.204989 2.509515 3.248560 3.025881 3.781963 23 H 3.412694 4.320821 3.781698 3.976324 3.248869 11 12 13 14 15 11 H 0.000000 12 C 2.410480 0.000000 13 H 2.568510 1.104751 0.000000 14 C 4.085853 2.513126 3.504659 0.000000 15 H 4.450399 3.271600 4.170266 1.124808 0.000000 16 H 5.104185 3.272879 4.210860 1.123203 1.801288 17 C 3.564274 1.499803 2.206235 1.522648 2.177848 18 H 4.481937 2.152306 2.577763 2.174443 2.905873 19 H 3.717301 2.145406 2.503415 2.177853 2.284071 20 C 2.719001 1.442697 2.191748 2.893511 3.852181 21 C 3.309818 2.389962 3.379945 2.510504 3.425517 22 H 3.976818 3.412732 4.320829 3.458829 4.321914 23 H 3.026280 2.204969 2.509469 3.978899 4.947930 16 17 18 19 20 16 H 0.000000 17 C 2.174440 0.000000 18 H 2.276699 1.123204 0.000000 19 H 2.906096 1.124811 1.801269 0.000000 20 C 3.448377 2.510561 2.966264 3.425482 0.000000 21 C 2.965932 2.893601 3.448780 3.852110 1.359405 22 H 3.748500 3.978993 4.454048 4.947853 2.158602 23 H 4.453599 3.458897 3.748860 4.321918 1.098165 21 22 23 21 C 0.000000 22 H 1.098163 0.000000 23 H 2.158585 2.540495 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): 1.2328657 0.8923209 0.6802598 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 471.7529537562 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.712882042933E-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=1.71D-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 8 -0.001430872 -0.000003729 -0.005566937 2 6 -0.002553904 -0.000166249 0.001185007 3 6 -0.002539457 0.000166271 0.001180809 4 8 0.001369125 0.001110831 -0.000839730 5 8 0.001380495 -0.001108407 -0.000836237 6 6 0.038015483 -0.010533437 -0.022620401 7 1 0.000369390 -0.000462818 -0.000435885 8 6 -0.031412677 0.012664595 0.029335559 9 1 0.001850849 -0.001706865 -0.000517761 10 6 -0.031413686 -0.012652272 0.029328391 11 1 0.001851306 0.001709926 -0.000519898 12 6 0.038024861 0.010527028 -0.022612872 13 1 0.000371945 0.000462641 -0.000436262 14 6 0.000079986 0.000064933 -0.001436700 15 1 -0.000271414 -0.000145343 0.000897678 16 1 -0.000803389 0.000365443 -0.001291103 17 6 0.000072848 -0.000063575 -0.001428091 18 1 -0.000805709 -0.000364128 -0.001290928 19 1 -0.000272353 0.000144995 0.000900152 20 6 -0.004018519 0.004458504 -0.003849441 21 6 -0.004022580 -0.004467094 -0.003851678 22 1 -0.001920883 0.000634525 0.002352842 23 1 -0.001920845 -0.000635774 0.002353486 ------------------------------------------------------------------- Cartesian Forces: Max 0.038024861 RMS 0.011002875 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 = 0.000005990 at pt 45 Maximum DWI gradient std dev = 0.004171967 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 1.32644 # 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 8 0 2.009155 0.000291 0.272676 2 6 0 1.355237 -1.139845 -0.230606 3 6 0 1.354767 1.140119 -0.230626 4 8 0 1.824004 -2.216829 0.104653 5 8 0 1.822933 2.217352 0.104673 6 6 0 -1.335502 1.330495 0.088391 7 1 0 -1.269165 2.432402 0.026737 8 6 0 0.147096 0.742759 -1.017742 9 1 0 -0.057740 1.301373 -1.942967 10 6 0 0.147363 -0.743007 -1.017700 11 1 0 -0.057347 -1.301825 -1.942818 12 6 0 -1.335649 -1.330834 0.088352 13 1 0 -1.269392 -2.432729 0.026555 14 6 0 -1.031981 0.761119 1.445750 15 1 0 -0.026883 1.141208 1.778153 16 1 0 -1.780001 1.139943 2.192225 17 6 0 -1.031851 -0.761565 1.445665 18 1 0 -1.779557 -1.140607 2.192344 19 1 0 -0.026587 -1.141524 1.777726 20 6 0 -2.385830 -0.678006 -0.668749 21 6 0 -2.385800 0.677834 -0.668708 22 1 0 -3.039778 1.273644 -1.318633 23 1 0 -3.039842 -1.273718 -1.318732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.407413 0.000000 3 C 1.407389 2.279964 0.000000 4 O 2.231173 1.221490 3.406126 0.000000 5 O 2.231202 3.406159 1.221489 4.434181 0.000000 6 C 3.604183 3.666662 2.715799 4.750395 3.280624 7 H 4.089381 4.440119 2.936197 5.584722 3.100547 8 C 2.384051 2.371367 1.495298 3.582032 2.498534 9 H 3.297566 3.299731 2.225599 4.484580 2.927248 10 C 2.384078 1.495311 2.371386 2.498590 3.582036 11 H 3.297628 2.225601 3.299811 2.927260 4.484672 12 C 3.604661 2.716446 3.666837 3.281564 4.750424 13 H 4.090114 2.937066 4.440450 3.101904 5.584965 14 C 3.347159 3.481759 2.941164 4.338591 3.474139 15 H 2.777338 3.338948 2.438063 4.183635 2.716697 16 H 4.397861 4.571351 3.961941 5.349274 4.301141 17 C 3.347245 2.941287 3.481709 3.474481 4.338433 18 H 4.397853 3.962022 4.571266 4.301437 5.349036 19 H 2.777258 2.437794 3.338789 2.716642 4.183525 20 C 4.545575 3.794844 4.182056 4.548497 5.166716 21 C 4.545426 4.182253 3.794398 5.167167 4.547710 22 H 5.444761 5.130778 4.529196 6.153497 5.153867 23 H 5.445002 4.529752 5.130611 5.154850 6.153067 6 7 8 9 10 6 C 0.000000 7 H 1.105623 0.000000 8 C 1.940892 2.439596 0.000000 9 H 2.399988 2.574202 1.100022 0.000000 10 C 2.778802 3.630513 1.485766 2.253370 0.000000 11 H 3.562106 4.392278 2.253416 2.603198 1.100012 12 C 2.661329 3.764328 2.778806 3.561997 1.941190 13 H 3.764313 4.865131 3.630526 4.392110 2.439841 14 C 1.502910 2.205231 2.731182 3.567131 3.117986 15 H 2.145602 2.505574 2.829498 3.724693 3.376007 16 H 2.158704 2.573079 3.765016 4.482416 4.190925 17 C 2.512192 3.503013 3.117896 4.085025 2.731128 18 H 3.275690 4.209126 4.190907 5.101834 3.765035 19 H 3.267719 4.169281 3.375697 4.451098 2.829043 20 C 2.389670 3.377170 2.925078 3.310826 2.557940 21 C 1.449927 2.192949 2.557655 2.726242 2.925320 22 H 2.210770 2.507551 3.244771 3.046820 3.783558 23 H 3.415655 4.322142 3.783299 3.989197 3.245081 11 12 13 14 15 11 H 0.000000 12 C 2.400115 0.000000 13 H 2.574185 1.105614 0.000000 14 C 4.085101 2.512172 3.503019 0.000000 15 H 4.451401 3.267918 4.169526 1.124803 0.000000 16 H 5.101798 3.275434 4.208899 1.122615 1.801354 17 C 3.566981 1.502883 2.205241 1.522684 2.177396 18 H 4.482361 2.158708 2.573031 2.175507 2.906905 19 H 3.724123 2.145569 2.505669 2.177401 2.282732 20 C 2.726579 1.449919 2.192928 2.893975 3.855061 21 C 3.311208 2.389708 3.377183 2.512110 3.430208 22 H 3.989680 3.415694 4.322152 3.454815 4.322633 23 H 3.047220 2.210751 2.507508 3.976736 4.949796 16 17 18 19 20 16 H 0.000000 17 C 2.175503 0.000000 18 H 2.280550 1.122616 0.000000 19 H 2.907122 1.124806 1.801336 0.000000 20 C 3.443419 2.512167 2.960982 3.430177 0.000000 21 C 2.960654 2.894066 3.443817 3.854995 1.355840 22 H 3.732430 3.976831 4.443391 4.949727 2.158456 23 H 4.442947 3.454883 3.732786 4.322642 1.097763 21 22 23 21 C 0.000000 22 H 1.097761 0.000000 23 H 2.158439 2.547362 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): 1.2360526 0.8949630 0.6813062 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 472.0713879598 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.788073056792E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-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 8 -0.001409789 -0.000003720 -0.006608881 2 6 -0.003344117 -0.000176375 0.001998388 3 6 -0.003328764 0.000176430 0.001994712 4 8 0.001612814 0.001325927 -0.001175003 5 8 0.001625927 -0.001322745 -0.001171001 6 6 0.041025568 -0.011966811 -0.025472608 7 1 0.000539259 -0.000572558 -0.000548869 8 6 -0.034308220 0.012598360 0.032542166 9 1 0.001640770 -0.001844341 -0.000229949 10 6 -0.034309141 -0.012586204 0.032532937 11 1 0.001641161 0.001847465 -0.000232182 12 6 0.041035403 0.011959909 -0.025463743 13 1 0.000541775 0.000572306 -0.000549129 14 6 0.000389521 0.000037191 -0.002331820 15 1 -0.000331656 -0.000129981 0.001013407 16 1 -0.000941575 0.000413642 -0.001582727 17 6 0.000382449 -0.000035768 -0.002322022 18 1 -0.000943908 -0.000412272 -0.001582359 19 1 -0.000332514 0.000129723 0.001016052 20 6 -0.003545636 0.003756232 -0.003555244 21 6 -0.003550759 -0.003765131 -0.003557137 22 1 -0.002044392 0.000702699 0.002642242 23 1 -0.002044176 -0.000703980 0.002642767 ------------------------------------------------------------------- Cartesian Forces: Max 0.041035403 RMS 0.012016563 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 = 0.000004259 at pt 45 Maximum DWI gradient std dev = 0.003059276 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 1.59172 # 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 8 0 2.008759 0.000290 0.270638 2 6 0 1.353805 -1.139912 -0.229681 3 6 0 1.353341 1.140186 -0.229702 4 8 0 1.824498 -2.216420 0.104266 5 8 0 1.823431 2.216944 0.104287 6 6 0 -1.319327 1.325679 0.078189 7 1 0 -1.266312 2.429677 0.023974 8 6 0 0.133521 0.747524 -1.004721 9 1 0 -0.050911 1.293018 -1.943841 10 6 0 0.133788 -0.747767 -1.004683 11 1 0 -0.050516 -1.293456 -1.943703 12 6 0 -1.319470 -1.326021 0.078154 13 1 0 -1.266527 -2.430005 0.023791 14 6 0 -1.031772 0.761125 1.444676 15 1 0 -0.028497 1.140682 1.782987 16 1 0 -1.784611 1.141925 2.184419 17 6 0 -1.031645 -0.761571 1.444594 18 1 0 -1.784177 -1.142582 2.184540 19 1 0 -0.028205 -1.140998 1.782572 20 6 0 -2.387086 -0.676637 -0.670039 21 6 0 -2.387059 0.676463 -0.669999 22 1 0 -3.049420 1.277090 -1.306166 23 1 0 -3.049483 -1.277171 -1.306262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.406891 0.000000 3 C 1.406868 2.280098 0.000000 4 O 2.230568 1.221451 3.405926 0.000000 5 O 2.230600 3.405960 1.221450 4.433364 0.000000 6 C 3.587457 3.649597 2.696731 4.736115 3.266796 7 H 4.085200 4.435236 2.930822 5.580840 3.098098 8 C 2.387764 2.377434 1.497597 3.588066 2.498977 9 H 3.288967 3.291006 2.221160 4.475271 2.926025 10 C 2.387792 1.497614 2.377451 2.499041 3.588066 11 H 3.289026 2.221163 3.291083 2.926041 4.475360 12 C 3.587932 2.697368 3.649777 3.267725 4.736149 13 H 4.085922 2.931676 4.435565 3.099440 5.581080 14 C 3.346948 3.479711 2.938706 4.338289 3.473936 15 H 2.781745 3.341062 2.441392 4.185908 2.721398 16 H 4.399493 4.569935 3.959132 5.350811 4.301230 17 C 3.347037 2.938828 3.479670 3.474279 4.338136 18 H 4.399493 3.959217 4.569860 4.301535 5.350579 19 H 2.781673 2.441130 3.340916 2.721351 4.185806 20 C 4.546048 3.795103 4.181571 4.550595 5.167286 21 C 4.545901 4.181765 3.794666 5.167733 4.549815 22 H 5.449927 5.137033 4.534514 6.160276 5.159203 23 H 5.450167 4.535064 5.136872 5.160180 6.159851 6 7 8 9 10 6 C 0.000000 7 H 1.106599 0.000000 8 C 1.902032 2.418137 0.000000 9 H 2.387164 2.577109 1.101602 0.000000 10 C 2.753786 3.621404 1.495291 2.254093 0.000000 11 H 3.543699 4.383108 2.254142 2.586474 1.101591 12 C 2.651700 3.756465 2.753795 3.543595 1.902333 13 H 3.756450 4.859683 3.621417 4.382944 2.418380 14 C 1.506219 2.203967 2.712496 3.567499 3.103972 15 H 2.146345 2.507553 2.819953 3.730007 3.371005 16 H 2.164823 2.567969 3.742378 4.480075 4.173914 17 C 2.511262 3.501042 3.103888 4.082238 2.712449 18 H 3.277974 4.206812 4.173901 5.097047 3.742407 19 H 3.264416 4.168369 3.370708 4.450967 2.819515 20 C 2.389399 3.374460 2.914396 3.310563 2.543983 21 C 1.456475 2.193498 2.543700 2.731373 2.914637 22 H 2.216308 2.505435 3.240744 3.065606 3.784673 23 H 3.418329 4.323187 3.784419 4.000476 3.241053 11 12 13 14 15 11 H 0.000000 12 C 2.387301 0.000000 13 H 2.577102 1.106590 0.000000 14 C 4.082313 2.511241 3.501048 0.000000 15 H 4.451261 3.264611 4.168608 1.124757 0.000000 16 H 5.097014 3.277722 4.206591 1.122049 1.801411 17 C 3.567362 1.506190 2.203980 1.522696 2.177011 18 H 4.480037 2.164825 2.567929 2.176606 2.908084 19 H 3.729459 2.146309 2.507647 2.177015 2.281680 20 C 2.731711 1.456467 2.193480 2.894142 3.857839 21 C 3.310941 2.389439 3.374475 2.513130 3.434450 22 H 4.000948 3.418370 4.323199 3.450254 4.322898 23 H 3.066006 2.216289 2.505394 3.974100 4.951345 16 17 18 19 20 16 H 0.000000 17 C 2.176601 0.000000 18 H 2.284506 1.122049 0.000000 19 H 2.908295 1.124760 1.801394 0.000000 20 C 3.437743 2.513187 2.954526 3.434422 0.000000 21 C 2.954200 2.894234 3.438136 3.857779 1.353100 22 H 3.715130 3.974196 4.431781 4.951282 2.158795 23 H 4.431341 3.450322 3.715483 4.322911 1.097356 21 22 23 21 C 0.000000 22 H 1.097353 0.000000 23 H 2.158777 2.554261 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): 1.2394750 0.8977342 0.6823886 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 472.4188650244 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.869114197730E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-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=6.04D-04 Max=4.68D-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 8 -0.001354365 -0.000003728 -0.007583822 2 6 -0.004161248 -0.000174298 0.002840846 3 6 -0.004145011 0.000174277 0.002837596 4 8 0.001820695 0.001523361 -0.001527389 5 8 0.001835445 -0.001519526 -0.001522941 6 6 0.043236033 -0.013158073 -0.027809801 7 1 0.000709011 -0.000672109 -0.000660857 8 6 -0.036494550 0.012317163 0.035188650 9 1 0.001375383 -0.001937289 0.000076250 10 6 -0.036496441 -0.012305401 0.035178474 11 1 0.001375679 0.001940435 0.000074006 12 6 0.043247512 0.013151284 -0.027800621 13 1 0.000711519 0.000671814 -0.000661020 14 6 0.000711882 0.000008675 -0.003283163 15 1 -0.000391088 -0.000103419 0.001103730 16 1 -0.001062989 0.000448829 -0.001859525 17 6 0.000704888 -0.000007190 -0.003272447 18 1 -0.001065351 -0.000447416 -0.001859026 19 1 -0.000391885 0.000103232 0.001106534 20 6 -0.002973595 0.003103820 -0.003167195 21 6 -0.002979664 -0.003113116 -0.003168838 22 1 -0.002106113 0.000753328 0.002885057 23 1 -0.002105747 -0.000754655 0.002885503 ------------------------------------------------------------------- Cartesian Forces: Max 0.043247512 RMS 0.012816152 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 = 0.000003465 at pt 29 Maximum DWI gradient std dev = 0.002300955 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 1.85701 # 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 8 0 2.008401 0.000289 0.268454 2 6 0 1.352154 -1.139975 -0.228500 3 6 0 1.351697 1.140249 -0.228523 4 8 0 1.825016 -2.215981 0.103803 5 8 0 1.823953 2.216506 0.103825 6 6 0 -1.303344 1.320733 0.067772 7 1 0 -1.262903 2.426680 0.020889 8 6 0 0.119992 0.751911 -0.991537 9 1 0 -0.045622 1.284731 -1.943274 10 6 0 0.120258 -0.752151 -0.991502 11 1 0 -0.045226 -1.285157 -1.943145 12 6 0 -1.303482 -1.321077 0.067740 13 1 0 -1.263107 -2.427009 0.020705 14 6 0 -1.031458 0.761121 1.443312 15 1 0 -0.030276 1.140315 1.787903 16 1 0 -1.789464 1.143928 2.175883 17 6 0 -1.031333 -0.761566 1.443234 18 1 0 -1.789041 -1.144579 2.176007 19 1 0 -0.029987 -1.140632 1.787501 20 6 0 -2.388057 -0.675576 -0.671108 21 6 0 -2.388032 0.675398 -0.671069 22 1 0 -3.058701 1.280537 -1.293397 23 1 0 -3.058762 -1.280623 -1.293492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.406351 0.000000 3 C 1.406327 2.280223 0.000000 4 O 2.229931 1.221398 3.405694 0.000000 5 O 2.229965 3.405730 1.221397 4.432488 0.000000 6 C 3.570924 3.632427 2.677612 4.721894 3.253259 7 H 4.080452 4.429644 2.924592 5.576417 3.095114 8 C 2.391360 2.383208 1.500030 3.593781 2.499668 9 H 3.280327 3.282290 2.216697 4.465960 2.924744 10 C 2.391388 1.500049 2.383224 2.499738 3.593779 11 H 3.280385 2.216700 3.282364 2.924763 4.466045 12 C 3.571395 2.678238 3.632612 3.254175 4.721932 13 H 4.081166 2.925432 4.429971 3.096440 5.576655 14 C 3.346625 3.477172 2.935676 4.337841 3.473578 15 H 2.786501 3.343160 2.444549 4.188440 2.726256 16 H 4.401133 4.568045 3.955764 5.352287 4.301236 17 C 3.346716 2.935796 3.477140 3.473922 4.337694 18 H 4.401141 3.955854 4.567979 4.301551 5.352061 19 H 2.786436 2.444295 3.343026 2.726216 4.188345 20 C 4.546253 3.794832 4.180773 4.552288 5.167755 21 C 4.546108 4.180961 3.794404 5.168198 4.551516 22 H 5.454717 5.142814 4.539300 6.166726 5.164164 23 H 5.454956 4.539843 5.142658 5.165135 6.166305 6 7 8 9 10 6 C 0.000000 7 H 1.107679 0.000000 8 C 1.863217 2.396300 0.000000 9 H 2.372228 2.577548 1.103235 0.000000 10 C 2.728654 3.611514 1.504063 2.254390 0.000000 11 H 3.523820 4.372402 2.254441 2.569888 1.103224 12 C 2.641810 3.748269 2.728667 3.523723 1.863520 13 H 3.748253 4.853689 3.611528 4.372242 2.396542 14 C 1.509701 2.202485 2.693401 3.565810 3.089460 15 H 2.147581 2.509272 2.810467 3.734002 3.365886 16 H 2.170646 2.562561 3.719173 4.475295 4.156259 17 C 2.510349 3.498800 3.089381 4.077670 2.693361 18 H 3.279987 4.204194 4.156250 5.090141 3.719212 19 H 3.261476 4.167339 3.365601 4.449867 2.810045 20 C 2.389099 3.371768 2.903568 3.308808 2.529854 21 C 1.462495 2.193561 2.529573 2.734351 2.903806 22 H 2.221639 2.503175 3.236458 3.082370 3.785333 23 H 3.420759 4.323980 3.785083 4.010271 3.236765 11 12 13 14 15 11 H 0.000000 12 C 2.372374 0.000000 13 H 2.577551 1.107668 0.000000 14 C 4.077744 2.510327 3.498806 0.000000 15 H 4.450153 3.261666 4.167573 1.124676 0.000000 16 H 5.090109 3.279740 4.203979 1.121506 1.801467 17 C 3.565686 1.509669 2.202501 1.522687 2.176709 18 H 4.475273 2.170647 2.562530 2.177721 2.909402 19 H 3.733476 2.147540 2.509367 2.176712 2.280947 20 C 2.734689 1.462488 2.193545 2.893999 3.860483 21 C 3.309183 2.389141 3.371785 2.513613 3.438271 22 H 4.010735 3.420802 4.323994 3.445154 4.322665 23 H 3.082770 2.221620 2.503136 3.970992 4.952542 16 17 18 19 20 16 H 0.000000 17 C 2.177715 0.000000 18 H 2.288507 1.121506 0.000000 19 H 2.909608 1.124680 1.801451 0.000000 20 C 3.431366 2.513671 2.947007 3.438246 0.000000 21 C 2.946683 2.894093 3.431756 3.860429 1.350973 22 H 3.696692 3.971090 4.419275 4.952485 2.159487 23 H 4.418838 3.445223 3.697042 4.322684 1.096945 21 22 23 21 C 0.000000 22 H 1.096943 0.000000 23 H 2.159469 2.561161 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): 1.2431087 0.9006218 0.6835022 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 472.7928370326 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.954717673455E-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=6.29D-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=1.34D-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 8 -0.001286740 -0.000003772 -0.008487047 2 6 -0.004966557 -0.000163778 0.003672770 3 6 -0.004949421 0.000163591 0.003669812 4 8 0.001991938 0.001700387 -0.001883634 5 8 0.002008224 -0.001695989 -0.001878791 6 6 0.044736286 -0.014079917 -0.029616513 7 1 0.000867475 -0.000756472 -0.000766591 8 6 -0.038011369 0.011923253 0.037293616 9 1 0.001094525 -0.001997390 0.000371615 10 6 -0.038015726 -0.011912392 0.037283969 11 1 0.001094691 0.002000509 0.000369444 12 6 0.044751136 0.014074059 -0.029608417 13 1 0.000870007 0.000756182 -0.000766678 14 6 0.001023169 -0.000019154 -0.004238937 15 1 -0.000448680 -0.000069383 0.001170627 16 1 -0.001167037 0.000472367 -0.002115531 17 6 0.001016313 0.000020699 -0.004227615 18 1 -0.001169441 -0.000470930 -0.002114974 19 1 -0.000449438 0.000069258 0.001173587 20 6 -0.002370247 0.002544106 -0.002739028 21 6 -0.002377212 -0.002553843 -0.002740490 22 1 -0.002121201 0.000790875 0.003089206 23 1 -0.002120696 -0.000792266 0.003089601 ------------------------------------------------------------------- Cartesian Forces: Max 0.044751136 RMS 0.013414341 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 = 0.000003648 at pt 19 Maximum DWI gradient std dev = 0.001801148 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 2.12231 # 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 8 0 2.008074 0.000288 0.266124 2 6 0 1.350290 -1.140031 -0.227078 3 6 0 1.349839 1.140305 -0.227102 4 8 0 1.825556 -2.215515 0.103264 5 8 0 1.824498 2.216041 0.103288 6 6 0 -1.287549 1.315696 0.057201 7 1 0 -1.258998 2.423467 0.017498 8 6 0 0.106548 0.755987 -0.978205 9 1 0 -0.041671 1.276517 -1.941489 10 6 0 0.106812 -0.756223 -0.978174 11 1 0 -0.041275 -1.276930 -1.941369 12 6 0 -1.287681 -1.316042 0.057171 13 1 0 -1.259192 -2.423797 0.017314 14 6 0 -1.031051 0.761108 1.441669 15 1 0 -0.032221 1.140114 1.792875 16 1 0 -1.794540 1.145935 2.166652 17 6 0 -1.030928 -0.761552 1.441595 18 1 0 -1.794127 -1.146580 2.166778 19 1 0 -0.031935 -1.140431 1.792485 20 6 0 -2.388779 -0.674741 -0.671984 21 6 0 -2.388756 0.674559 -0.671946 22 1 0 -3.067624 1.283989 -1.280315 23 1 0 -3.067682 -1.284081 -1.280409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.405793 0.000000 3 C 1.405768 2.280336 0.000000 4 O 2.229264 1.221339 3.405434 0.000000 5 O 2.229300 3.405471 1.221338 4.431556 0.000000 6 C 3.554586 3.615191 2.658459 4.707759 3.239997 7 H 4.075215 4.423429 2.917596 5.571534 3.091655 8 C 2.394836 2.388717 1.502541 3.599220 2.500547 9 H 3.271662 3.273602 2.212234 4.456663 2.923423 10 C 2.394866 1.502562 2.388733 2.500625 3.599216 11 H 3.271719 2.212237 3.273673 2.923444 4.456745 12 C 3.555051 2.659073 3.615378 3.240898 4.707801 13 H 4.075919 2.918421 4.423754 3.092966 5.571771 14 C 3.346197 3.474166 2.932101 4.337259 3.473075 15 H 2.791591 3.345237 2.447528 4.191225 2.731250 16 H 4.402770 4.565691 3.951861 5.353691 4.301166 17 C 3.346291 2.932220 3.474141 3.473419 4.337117 18 H 4.402786 3.951955 4.565635 4.301490 5.353472 19 H 2.791533 2.447281 3.345114 2.731218 4.191138 20 C 4.546211 3.794085 4.179662 4.553638 5.168111 21 C 4.546068 4.179846 3.793666 5.168550 4.552874 22 H 5.459128 5.148121 4.543554 6.172847 5.168746 23 H 5.459365 4.544088 5.147970 5.169710 6.172431 6 7 8 9 10 6 C 0.000000 7 H 1.108850 0.000000 8 C 1.824512 2.374159 0.000000 9 H 2.355527 2.575852 1.104915 0.000000 10 C 2.703533 3.601004 1.512210 2.254341 0.000000 11 H 3.502740 4.360384 2.254393 2.553447 1.104903 12 C 2.631738 3.739829 2.703549 3.502648 1.824814 13 H 3.739813 4.847264 3.601018 4.360229 2.374398 14 C 1.513312 2.200832 2.673938 3.562341 3.074518 15 H 2.149242 2.510764 2.801017 3.736866 3.360675 16 H 2.176154 2.556903 3.695446 4.468380 4.138027 17 C 2.509454 3.496343 3.074444 4.071561 2.673904 18 H 3.281729 4.201309 4.138024 5.081374 3.695493 19 H 3.258887 4.166250 3.360403 4.447955 2.800611 20 C 2.388778 3.369077 2.892648 3.305747 2.515624 21 C 1.468118 2.193254 2.515347 2.735490 2.892883 22 H 2.226797 2.500771 3.231938 3.097353 3.785604 23 H 3.422998 4.324560 3.785359 4.018761 3.232243 11 12 13 14 15 11 H 0.000000 12 C 2.355678 0.000000 13 H 2.575863 1.108838 0.000000 14 C 4.071634 2.509431 3.496348 0.000000 15 H 4.448231 3.259072 4.166477 1.124567 0.000000 16 H 5.081343 3.281486 4.201099 1.120986 1.801530 17 C 3.562229 1.513279 2.200849 1.522660 2.176499 18 H 4.468373 2.176154 2.556879 2.178839 2.910856 19 H 3.736361 2.149198 2.510860 2.176501 2.280546 20 C 2.735827 1.468112 2.193239 2.893548 3.862977 21 C 3.306118 2.388822 3.369096 2.513607 3.441706 22 H 4.019215 3.423044 4.324575 3.439511 4.321905 23 H 3.097751 2.226779 2.500735 3.967414 4.953364 16 17 18 19 20 16 H 0.000000 17 C 2.178834 0.000000 18 H 2.292515 1.120986 0.000000 19 H 2.911056 1.124571 1.801514 0.000000 20 C 3.424301 2.513665 2.938506 3.441685 0.000000 21 C 2.938184 2.893642 3.424687 3.862929 1.349300 22 H 3.677144 3.967514 4.405895 4.953315 2.160444 23 H 4.405462 3.439580 3.677492 4.321929 1.096533 21 22 23 21 C 0.000000 22 H 1.096531 0.000000 23 H 2.160426 2.568071 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): 1.2469314 0.9036134 0.6846415 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 473.1908679110 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= -0.000162 0.000000 0.000140 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) = -0.104353340141 A.U. after 12 cycles NFock= 11 Conv=0.81D-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=6.10D-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 8 -0.001217592 -0.000003864 -0.009311919 2 6 -0.005725328 -0.000149372 0.004469314 3 6 -0.005707236 0.000148943 0.004466468 4 8 0.002128142 0.001853894 -0.002233076 5 8 0.002145868 -0.001849038 -0.002227873 6 6 0.045448436 -0.014671719 -0.030806358 7 1 0.001007226 -0.000820707 -0.000861942 8 6 -0.038766830 0.011423012 0.038767794 9 1 0.000823279 -0.002031512 0.000638049 10 6 -0.038775458 -0.011413805 0.038760477 11 1 0.000823271 0.002034553 0.000636051 12 6 0.045468809 0.014667817 -0.030801076 13 1 0.001009837 0.000820487 -0.000861992 14 6 0.001305569 -0.000045461 -0.005158011 15 1 -0.000503736 -0.000030704 0.001215584 16 1 -0.001253491 0.000484976 -0.002345249 17 6 0.001298953 0.000047089 -0.005146448 18 1 -0.001255952 -0.000483548 -0.002344731 19 1 -0.000504478 0.000030632 0.001218703 20 6 -0.001771482 0.002074629 -0.002294881 21 6 -0.001779398 -0.002084829 -0.002296171 22 1 -0.002099526 0.000817702 0.003258456 23 1 -0.002098883 -0.000819173 0.003258831 ------------------------------------------------------------------- Cartesian Forces: Max 0.045468809 RMS 0.013778691 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 = 0.000004391 at pt 28 Maximum DWI gradient std dev = 0.001494884 at pt 47 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 2.38761 # 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 8 0 2.007772 0.000287 0.263634 2 6 0 1.348212 -1.140082 -0.225416 3 6 0 1.347766 1.140356 -0.225441 4 8 0 1.826117 -2.215021 0.102646 5 8 0 1.825064 2.215549 0.102672 6 6 0 -1.271942 1.310610 0.046524 7 1 0 -1.254642 2.420090 0.013807 8 6 0 0.093228 0.759798 -0.964731 9 1 0 -0.038845 1.268333 -1.938682 10 6 0 0.093488 -0.760031 -0.964702 11 1 0 -0.038449 -1.268734 -1.938571 12 6 0 -1.272066 -1.310956 0.046495 13 1 0 -1.254825 -2.420420 0.013623 14 6 0 -1.030561 0.761086 1.439750 15 1 0 -0.034349 1.140081 1.797900 16 1 0 -1.799846 1.147936 2.156715 17 6 0 -1.030440 -0.761530 1.439680 18 1 0 -1.799444 -1.148576 2.156843 19 1 0 -0.034065 -1.140399 1.797524 20 6 0 -2.389285 -0.674074 -0.672690 21 6 0 -2.389265 0.673889 -0.672651 22 1 0 -3.076236 1.287468 -1.266843 23 1 0 -3.076292 -1.287567 -1.266935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.405215 0.000000 3 C 1.405190 2.280437 0.000000 4 O 2.228566 1.221276 3.405145 0.000000 5 O 2.228604 3.405185 1.221274 4.430570 0.000000 6 C 3.538447 3.597923 2.639285 4.693741 3.226997 7 H 4.069546 4.416661 2.909895 5.566258 3.087770 8 C 2.398169 2.393974 1.505072 3.604407 2.501563 9 H 3.262940 3.264915 2.207774 4.447344 2.922071 10 C 2.398202 1.505096 2.393991 2.501647 3.604402 11 H 3.262995 2.207777 3.264984 2.922095 4.447423 12 C 3.538904 2.639885 3.598111 3.227883 4.693784 13 H 4.070241 2.910705 4.416985 3.089064 5.566493 14 C 3.345673 3.470702 2.927993 4.336550 3.472439 15 H 2.797027 3.347301 2.450336 4.194274 2.736392 16 H 4.404408 4.562877 3.947428 5.355025 4.301031 17 C 3.345770 2.928111 3.470686 3.472783 4.336414 18 H 4.404431 3.947526 4.562830 4.301363 5.354812 19 H 2.796977 2.450097 3.347191 2.736367 4.194195 20 C 4.545940 3.792901 4.178246 4.554699 5.168350 21 C 4.545800 4.178426 3.792491 5.168785 4.553944 22 H 5.463180 5.152991 4.547303 6.178674 5.172973 23 H 5.463415 4.547829 5.152845 5.173929 6.178262 6 7 8 9 10 6 C 0.000000 7 H 1.110097 0.000000 8 C 1.785979 2.351778 0.000000 9 H 2.337383 2.572338 1.106631 0.000000 10 C 2.678531 3.590000 1.519828 2.253976 0.000000 11 H 3.480678 4.347220 2.254028 2.537067 1.106619 12 C 2.621566 3.731230 2.678550 3.480589 1.786275 13 H 3.731215 4.840510 3.590015 4.347068 2.352012 14 C 1.517010 2.199050 2.654135 3.557331 3.059194 15 H 2.151287 2.512076 2.791599 3.738785 3.355404 16 H 2.181296 2.551015 3.671214 4.459586 4.119260 17 C 2.508579 3.493720 3.059128 4.064103 2.654105 18 H 3.283184 4.198188 4.119262 5.070945 3.671267 19 H 3.256652 4.165157 3.355146 4.445363 2.791208 20 C 2.388450 3.366384 2.881691 3.301553 2.501363 21 C 1.473444 2.192672 2.501092 2.735082 2.881923 22 H 2.231803 2.498220 3.227261 3.110865 3.785590 23 H 3.425109 4.324977 3.785351 4.026158 3.227560 11 12 13 14 15 11 H 0.000000 12 C 2.337537 0.000000 13 H 2.572355 1.110085 0.000000 14 C 4.064173 2.508554 3.493725 0.000000 15 H 4.445629 3.256831 4.165378 1.124432 0.000000 16 H 5.070915 3.282946 4.197983 1.120488 1.801608 17 C 3.557229 1.516977 2.199069 1.522615 2.176383 18 H 4.459591 2.181298 2.550998 2.179957 2.912448 19 H 3.738301 2.151241 2.512172 2.176384 2.280480 20 C 2.735416 1.473439 2.192658 2.892787 3.865320 21 C 3.301919 2.388497 3.366404 2.513149 3.444792 22 H 4.026604 3.425157 4.324994 3.433295 4.320585 23 H 3.111260 2.231787 2.498185 3.963349 4.953797 16 17 18 19 20 16 H 0.000000 17 C 2.179951 0.000000 18 H 2.296512 1.120488 0.000000 19 H 2.912641 1.124436 1.801593 0.000000 20 C 3.416532 2.513208 2.929048 3.444774 0.000000 21 C 2.928728 2.892884 3.416915 3.865277 1.347963 22 H 3.656418 3.963451 4.391598 4.953755 2.161613 23 H 4.391169 3.433364 3.656763 4.320614 1.096120 21 22 23 21 C 0.000000 22 H 1.096117 0.000000 23 H 2.161594 2.575035 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): 1.2509274 0.9066992 0.6858005 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 473.6111403653 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= -0.000177 0.000000 0.000149 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) = -0.113389644375 A.U. after 12 cycles NFock= 11 Conv=0.69D-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=8.23D-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 8 -0.001146481 -0.000004020 -0.010045722 2 6 -0.006402270 -0.000135861 0.005212743 3 6 -0.006383142 0.000135091 0.005209771 4 8 0.002232112 0.001978774 -0.002565685 5 8 0.002251166 -0.001973567 -0.002560140 6 6 0.045174606 -0.014840869 -0.031231160 7 1 0.001122379 -0.000858693 -0.000943186 8 6 -0.038568129 0.010764024 0.039437551 9 1 0.000577346 -0.002041334 0.000862452 10 6 -0.038582894 -0.010757342 0.039434512 11 1 0.000577124 0.002044227 0.000860736 12 6 0.045202824 0.014840095 -0.031230580 13 1 0.001125131 0.000858620 -0.000943242 14 6 0.001541984 -0.000069145 -0.006003481 15 1 -0.000555646 0.000010639 0.001238864 16 1 -0.001321635 0.000486101 -0.002541710 17 6 0.001535765 0.000070883 -0.005992112 18 1 -0.001324169 -0.000484721 -0.002541354 19 1 -0.000556397 -0.000010663 0.001242148 20 6 -0.001198923 0.001678601 -0.001842092 21 6 -0.001207901 -0.001689263 -0.001843209 22 1 -0.002046824 0.000833923 0.003392256 23 1 -0.002046026 -0.000835499 0.003392638 ------------------------------------------------------------------- Cartesian Forces: Max 0.045202824 RMS 0.013844057 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= -0.0026660481 Current lowest Hessian eigenvalue = 0.0002847542 Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005537 at pt 28 Maximum DWI gradient std dev = 0.001350501 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.65292 # 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 8 0 2.007487 0.000286 0.260953 2 6 0 1.345906 -1.140129 -0.223499 3 6 0 1.345468 1.140403 -0.223524 4 8 0 1.826705 -2.214497 0.101943 5 8 0 1.825657 2.215026 0.101969 6 6 0 -1.256534 1.305518 0.035785 7 1 0 -1.249848 2.416597 0.009797 8 6 0 0.080084 0.763370 -0.951110 9 1 0 -0.036938 1.260097 -1.935010 10 6 0 0.080338 -0.763601 -0.951081 11 1 0 -0.036544 -1.260486 -1.934905 12 6 0 -1.256647 -1.305864 0.035755 13 1 0 -1.250019 -2.416927 0.009612 14 6 0 -1.029997 0.761056 1.437545 15 1 0 -0.036691 1.140223 1.803007 16 1 0 -1.805431 1.149930 2.146002 17 6 0 -1.029878 -0.761499 1.437479 18 1 0 -1.805039 -1.150564 2.146131 19 1 0 -0.036411 -1.140540 1.802645 20 6 0 -2.389601 -0.673534 -0.673240 21 6 0 -2.389584 0.673345 -0.673202 22 1 0 -3.084631 1.291014 -1.252821 23 1 0 -3.084682 -1.291119 -1.252911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.404610 0.000000 3 C 1.404584 2.280532 0.000000 4 O 2.227830 1.221207 3.404831 0.000000 5 O 2.227872 3.404872 1.221205 4.429523 0.000000 6 C 3.522523 3.580658 2.620099 4.679877 3.214263 7 H 4.063480 4.409384 2.901512 5.560639 3.083481 8 C 2.401308 2.398965 1.507558 3.609335 2.502660 9 H 3.254083 3.256166 2.203306 4.437922 2.920691 10 C 2.401345 1.507585 2.398984 2.502750 3.609331 11 H 3.254136 2.203308 3.256232 2.920716 4.437998 12 C 3.522969 2.620680 3.580844 3.215129 4.679919 13 H 4.064165 2.902306 4.409705 3.084758 5.560872 14 C 3.345064 3.466769 2.923335 4.335724 3.471678 15 H 2.802865 3.349373 2.452996 4.197619 2.741727 16 H 4.406068 4.559586 3.942449 5.356301 4.300848 17 C 3.345164 2.923450 3.466761 3.472021 4.335593 18 H 4.406099 3.942551 4.559549 4.301189 5.356094 19 H 2.802823 2.452765 3.349276 2.741710 4.197549 20 C 4.545452 3.791305 4.176524 4.555515 5.168474 21 C 4.545316 4.176699 3.790906 5.168905 4.554770 22 H 5.466915 5.157482 4.550594 6.184271 5.176889 23 H 5.467148 4.551110 5.157341 5.177836 6.183865 6 7 8 9 10 6 C 0.000000 7 H 1.111402 0.000000 8 C 1.747695 2.329211 0.000000 9 H 2.318083 2.567278 1.108373 0.000000 10 C 2.653749 3.578594 1.526971 2.253269 0.000000 11 H 3.457799 4.333002 2.253319 2.520583 1.108361 12 C 2.611382 3.722558 2.653768 3.457710 1.747977 13 H 3.722543 4.833524 3.578610 4.332854 2.329435 14 C 1.520753 2.197183 2.634001 3.550963 3.043511 15 H 2.153698 2.513262 2.782232 3.739939 3.350111 16 H 2.185980 2.544895 3.646464 4.449086 4.099957 17 C 2.507724 3.490982 3.043453 4.055424 2.633971 18 H 3.284319 4.194853 4.099967 5.058969 3.646520 19 H 3.254796 4.164127 3.349867 4.442198 2.781856 20 C 2.388138 3.363701 2.870758 3.296364 2.487148 21 C 1.478549 2.191897 2.486886 2.733383 2.870984 22 H 2.236661 2.495510 3.222555 3.123262 3.785434 23 H 3.427154 4.325298 3.785202 4.032704 3.222845 11 12 13 14 15 11 H 0.000000 12 C 2.318235 0.000000 13 H 2.567299 1.111390 0.000000 14 C 4.055490 2.507697 3.490986 0.000000 15 H 4.442453 3.254967 4.164342 1.124271 0.000000 16 H 5.058939 3.284087 4.194652 1.120014 1.801716 17 C 3.550870 1.520719 2.197204 1.522556 2.176368 18 H 4.449102 2.185986 2.544884 2.181072 2.914188 19 H 3.739474 2.153649 2.513359 2.176369 2.280763 20 C 2.733713 1.478547 2.191883 2.891710 3.867518 21 C 3.296725 2.388187 3.363722 2.512255 3.447563 22 H 4.033140 3.427204 4.325316 3.426433 4.318652 23 H 3.123652 2.236648 2.495476 3.958751 4.953818 16 17 18 19 20 16 H 0.000000 17 C 2.181066 0.000000 18 H 2.300493 1.120014 0.000000 19 H 2.914374 1.124276 1.801702 0.000000 20 C 3.407990 2.512313 2.918582 3.447550 0.000000 21 C 2.918266 2.891808 3.408368 3.867483 1.346879 22 H 3.634316 3.958855 4.376245 4.953783 2.162967 23 H 4.375821 3.426502 3.634656 4.318687 1.095704 21 22 23 21 C 0.000000 22 H 1.095701 0.000000 23 H 2.162948 2.582132 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): 1.2550919 0.9098733 0.6869735 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 474.0527564653 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.122365400687 A.U. after 12 cycles NFock= 11 Conv=0.57D-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=9.59D-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 8 -0.001061809 -0.000004247 -0.010665657 2 6 -0.006955986 -0.000128301 0.005886290 3 6 -0.006935748 0.000127097 0.005882934 4 8 0.002307196 0.002066473 -0.002870105 5 8 0.002327441 -0.002061057 -0.002864253 6 6 0.043639112 -0.014469475 -0.030698268 7 1 0.001206678 -0.000862486 -0.001006235 8 6 -0.037155921 0.009861752 0.039067760 9 1 0.000367493 -0.002023582 0.001032861 10 6 -0.037178192 -0.009858372 0.039070712 11 1 0.000367017 0.002026241 0.001031545 12 6 0.043677084 0.014472932 -0.030704047 13 1 0.001209649 0.000862646 -0.001006348 14 6 0.001711739 -0.000088077 -0.006736537 15 1 -0.000603614 0.000053252 0.001239077 16 1 -0.001369572 0.000473559 -0.002694708 17 6 0.001706128 0.000089973 -0.006725873 18 1 -0.001372196 -0.000472279 -0.002694664 19 1 -0.000604400 -0.000053230 0.001242531 20 6 -0.000670727 0.001337728 -0.001378705 21 6 -0.000680955 -0.001348834 -0.001379601 22 1 -0.001965704 0.000837244 0.003485438 23 1 -0.001964714 -0.000838956 0.003485853 ------------------------------------------------------------------- Cartesian Forces: Max 0.043677084 RMS 0.013524115 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 = 0.000006935 at pt 19 Maximum DWI gradient std dev = 0.001362721 at pt 36 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.91823 # 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 8 0 2.007220 0.000284 0.258024 2 6 0 1.343344 -1.140178 -0.221283 3 6 0 1.342913 1.140451 -0.221310 4 8 0 1.827333 -2.213936 0.101136 5 8 0 1.826290 2.214466 0.101164 6 6 0 -1.241352 1.300477 0.025023 7 1 0 -1.244594 2.413041 0.005414 8 6 0 0.067195 0.766702 -0.937325 9 1 0 -0.035760 1.251687 -1.930588 10 6 0 0.067440 -0.766932 -0.937294 11 1 0 -0.035368 -1.252065 -1.930488 12 6 0 -1.241450 -1.300821 0.024990 13 1 0 -1.244752 -2.413370 0.005229 14 6 0 -1.029366 0.761020 1.435020 15 1 0 -0.039310 1.140554 1.808256 16 1 0 -1.811391 1.151912 2.134357 17 6 0 -1.029250 -0.761463 1.434957 18 1 0 -1.811011 -1.152540 2.134485 19 1 0 -0.039034 -1.140871 1.807909 20 6 0 -2.389749 -0.673091 -0.673640 21 6 0 -2.389736 0.672898 -0.673602 22 1 0 -3.092949 1.294680 -1.237981 23 1 0 -3.092996 -1.294793 -1.238069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.403966 0.000000 3 C 1.403939 2.280628 0.000000 4 O 2.227049 1.221129 3.404489 0.000000 5 O 2.227093 3.404533 1.221127 4.428403 0.000000 6 C 3.506852 3.563442 2.600907 4.666232 3.201812 7 H 4.057031 4.401611 2.892418 5.554711 3.078786 8 C 2.404153 2.403635 1.509908 3.613957 2.503776 9 H 3.244965 3.247255 2.198806 4.428268 2.919279 10 C 2.404195 1.509939 2.403659 2.503873 3.613957 11 H 3.245016 2.198806 3.247319 2.919305 4.428343 12 C 3.507283 2.601464 3.563622 3.202656 4.666269 13 H 4.057703 2.893193 4.401928 3.080044 5.554940 14 C 3.344383 3.462318 2.918065 4.334783 3.470799 15 H 2.809221 3.351492 2.455541 4.201335 2.747347 16 H 4.407796 4.555773 3.936869 5.357540 4.300653 17 C 3.344485 2.918177 3.462319 3.471141 4.334658 18 H 4.407834 3.936973 4.555745 4.301002 5.357339 19 H 2.809187 2.455318 3.351408 2.747338 4.201273 20 C 4.544752 3.789299 4.174482 4.556123 5.168490 21 C 4.544619 4.174653 3.788911 5.168917 4.555389 22 H 5.470395 5.161677 4.553492 6.189733 5.180563 23 H 5.470624 4.553996 5.161541 5.181499 6.189331 6 7 8 9 10 6 C 0.000000 7 H 1.112742 0.000000 8 C 1.709774 2.306509 0.000000 9 H 2.297879 2.560884 1.110127 0.000000 10 C 2.629291 3.566842 1.533634 2.252134 0.000000 11 H 3.434224 4.317748 2.252179 2.503752 1.110116 12 C 2.601297 3.713914 2.629306 3.434133 1.710034 13 H 3.713901 4.826411 3.566857 4.317602 2.306719 14 C 1.524481 2.195283 2.613523 3.543349 3.027457 15 H 2.156479 2.514393 2.772963 3.740497 3.344838 16 H 2.190047 2.538524 3.621147 4.436959 4.080074 17 C 2.506890 3.488186 3.027408 4.045576 2.613490 18 H 3.285062 4.191317 4.080094 5.045458 3.621201 19 H 3.253372 4.163250 3.344612 4.438547 2.772599 20 C 2.387868 3.361057 2.859914 3.290281 2.473074 21 C 1.483482 2.191007 2.472825 2.730607 2.860132 22 H 2.241344 2.492625 3.218023 3.134958 3.785329 23 H 3.429200 4.325607 3.785105 4.038667 3.218301 11 12 13 14 15 11 H 0.000000 12 C 2.298021 0.000000 13 H 2.560905 1.112729 0.000000 14 C 4.045638 2.506861 3.488186 0.000000 15 H 4.438789 3.253534 4.163456 1.124082 0.000000 16 H 5.045427 3.284838 4.191122 1.119568 1.801872 17 C 3.543263 1.524449 2.195304 1.522483 2.176464 18 H 4.436983 2.190059 2.538518 2.182186 2.916098 19 H 3.740052 2.156429 2.514491 2.176464 2.281425 20 C 2.730931 1.483482 2.190994 2.890287 3.869583 21 C 3.290637 2.387919 3.361079 2.510908 3.450047 22 H 4.039094 3.429252 4.325626 3.418787 4.316020 23 H 3.135340 2.241334 2.492592 3.953523 4.953383 16 17 18 19 20 16 H 0.000000 17 C 2.182179 0.000000 18 H 2.304452 1.119568 0.000000 19 H 2.916277 1.124087 1.801858 0.000000 20 C 3.398526 2.510966 2.906954 3.450039 0.000000 21 C 2.906643 2.890387 3.398897 3.869555 1.345988 22 H 3.610463 3.953628 4.359562 4.953358 2.164507 23 H 4.359144 3.418854 3.610796 4.316059 1.095286 21 22 23 21 C 0.000000 22 H 1.095283 0.000000 23 H 2.164487 2.589473 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): 1.2594343 0.9131350 0.6881536 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 474.5159076960 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.131006948943 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=5.44D-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 8 -0.000939083 -0.000004548 -0.011133606 2 6 -0.007332259 -0.000132235 0.006468528 3 6 -0.007310930 0.000130524 0.006464490 4 8 0.002357053 0.002103035 -0.003131345 5 8 0.002378337 -0.002097603 -0.003125209 6 6 0.040531077 -0.013426483 -0.028995745 7 1 0.001251819 -0.000822378 -0.001045784 8 6 -0.034245256 0.008622045 0.037385671 9 1 0.000202856 -0.001970200 0.001136360 10 6 -0.034275127 -0.008622287 0.037395491 11 1 0.000202108 0.001972522 0.001135547 12 6 0.040579469 0.013434869 -0.029008700 13 1 0.001255079 0.000822838 -0.001046005 14 6 0.001786398 -0.000098290 -0.007310203 15 1 -0.000646381 0.000095937 0.001212759 16 1 -0.001393416 0.000443229 -0.002788873 17 6 0.001781633 0.000100411 -0.007300791 18 1 -0.001396141 -0.000442108 -0.002789307 19 1 -0.000647235 -0.000095876 0.001216372 20 6 -0.000208522 0.001036132 -0.000897069 21 6 -0.000220218 -0.001047644 -0.000897675 22 1 -0.001856247 0.000822514 0.003527313 23 1 -0.001855013 -0.000824404 0.003527779 ------------------------------------------------------------------- Cartesian Forces: Max 0.040579469 RMS 0.012723948 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 = 0.000008423 at pt 19 Maximum DWI gradient std dev = 0.001559669 at pt 17 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 3.18353 # 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 8 0 2.006978 0.000283 0.254746 2 6 0 1.340471 -1.140235 -0.218680 3 6 0 1.340048 1.140507 -0.218709 4 8 0 1.828024 -2.213329 0.100195 5 8 0 1.826987 2.213861 0.100225 6 6 0 -1.226462 1.295567 0.014280 7 1 0 -1.238811 2.409497 0.000556 8 6 0 0.054689 0.769755 -0.923345 9 1 0 -0.035120 1.242931 -1.925494 10 6 0 0.054921 -0.769987 -0.923308 11 1 0 -0.034733 -1.243300 -1.925396 12 6 0 -1.226539 -1.295907 0.014241 13 1 0 -1.238953 -2.409823 0.000370 14 6 0 -1.028679 0.760979 1.432102 15 1 0 -0.042319 1.141110 1.813748 16 1 0 -1.817901 1.153868 2.121509 17 6 0 -1.028565 -0.761421 1.432042 18 1 0 -1.817534 -1.154492 2.121633 19 1 0 -0.042047 -1.141427 1.813418 20 6 0 -2.389745 -0.672723 -0.673879 21 6 0 -2.389737 0.672525 -0.673841 22 1 0 -3.101407 1.298542 -1.221888 23 1 0 -3.101447 -1.298664 -1.221974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.403262 0.000000 3 C 1.403234 2.280742 0.000000 4 O 2.226205 1.221032 3.404120 0.000000 5 O 2.226252 3.404167 1.221031 4.427190 0.000000 6 C 3.491522 3.546343 2.581725 4.652915 3.189702 7 H 4.050194 4.393330 2.882521 5.548506 3.073650 8 C 2.406537 2.407872 1.511991 3.618168 2.504830 9 H 3.235396 3.238046 2.194241 4.418196 2.917822 10 C 2.406586 1.512026 2.407904 2.504933 3.618174 11 H 3.235445 2.194240 3.238107 2.917848 4.418269 12 C 3.491931 2.582252 3.546512 3.190518 4.652943 13 H 4.050850 2.883273 4.393641 3.074885 5.548730 14 C 3.343657 3.457249 2.912059 4.333733 3.469811 15 H 2.816309 3.353716 2.458012 4.205557 2.753409 16 H 4.409679 4.551341 3.930577 5.358777 4.300509 17 C 3.343762 2.912166 3.457259 3.470151 4.333614 18 H 4.409724 3.930682 4.551323 4.300864 5.358584 19 H 2.816286 2.457799 3.353647 2.753410 4.205505 20 C 4.543837 3.786856 4.172090 4.556558 5.168406 21 C 4.543708 4.172256 3.786482 5.168829 4.555837 22 H 5.473712 5.165688 4.556080 6.195194 5.184096 23 H 5.473936 4.556570 5.165557 5.185019 6.194797 6 7 8 9 10 6 C 0.000000 7 H 1.114082 0.000000 8 C 1.672414 2.283744 0.000000 9 H 2.277014 2.553315 1.111874 0.000000 10 C 2.605289 3.554769 1.539742 2.250405 0.000000 11 H 3.410046 4.301398 2.250443 2.486231 1.111865 12 C 2.591475 3.705449 2.605297 3.409948 1.672641 13 H 3.705437 4.819319 3.554782 4.301252 2.283933 14 C 1.528110 2.193419 2.592661 3.534528 3.010980 15 H 2.159661 2.515564 2.763873 3.740635 3.339645 16 H 2.193237 2.531874 3.595173 4.423174 4.059506 17 C 2.506075 3.485409 3.010945 4.034527 2.592622 18 H 3.285285 4.187589 4.059537 5.030296 3.595219 19 H 3.252488 4.162664 3.339439 4.434487 2.763520 20 C 2.387667 3.358510 2.849251 3.283371 2.459281 21 C 1.488254 2.190093 2.459049 2.726943 2.849461 22 H 2.245782 2.489548 3.213983 3.146469 3.785547 23 H 3.431317 4.326020 3.785332 4.044379 3.214243 11 12 13 14 15 11 H 0.000000 12 C 2.277139 0.000000 13 H 2.553330 1.114071 0.000000 14 C 4.034583 2.506045 3.485406 0.000000 15 H 4.434712 3.252638 4.162859 1.123859 0.000000 16 H 5.030263 3.285070 4.187398 1.119158 1.802101 17 C 3.534446 1.528081 2.193440 1.522400 2.176696 18 H 4.423202 2.193257 2.531871 2.183295 2.918214 19 H 3.740209 2.159612 2.515662 2.176694 2.282538 20 C 2.727258 1.488259 2.190079 2.888452 3.871522 21 C 3.283721 2.387721 3.358531 2.509043 3.452252 22 H 4.044796 3.431372 4.326039 3.410108 4.312527 23 H 3.146841 2.245778 2.489514 3.947483 4.952411 16 17 18 19 20 16 H 0.000000 17 C 2.183288 0.000000 18 H 2.308361 1.119157 0.000000 19 H 2.918383 1.123864 1.802088 0.000000 20 C 3.387865 2.509100 2.893858 3.452248 0.000000 21 C 2.893556 2.888553 3.388228 3.871503 1.345248 22 H 3.584218 3.947590 4.341065 4.952395 2.166256 23 H 4.340655 3.410173 3.584541 4.312570 1.094866 21 22 23 21 C 0.000000 22 H 1.094864 0.000000 23 H 2.166234 2.597206 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): 1.2639821 0.9164889 0.6893308 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 475.0019181178 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.138981798466 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=5.60D-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=8.65D-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 8 -0.000735962 -0.000004899 -0.011386628 2 6 -0.007454344 -0.000153743 0.006925718 3 6 -0.007432132 0.000151486 0.006920735 4 8 0.002385956 0.002065659 -0.003326948 5 8 0.002408092 -0.002060480 -0.003320594 6 6 0.035558982 -0.011588424 -0.025930233 7 1 0.001245646 -0.000727687 -0.001054257 8 6 -0.029583345 0.006967328 0.034110607 9 1 0.000093397 -0.001867831 0.001158202 10 6 -0.029618695 -0.006970601 0.034126610 11 1 0.000092398 0.001869703 0.001157946 12 6 0.035616118 0.011601569 -0.025949588 13 1 0.001249249 0.000728470 -0.001054622 14 6 0.001724163 -0.000092956 -0.007661029 15 1 -0.000681817 0.000137188 0.001153627 16 1 -0.001385993 0.000388650 -0.002800768 17 6 0.001720484 0.000095396 -0.007653402 18 1 -0.001388816 -0.000387742 -0.002801842 19 1 -0.000682773 -0.000137099 0.001157364 20 6 0.000156534 0.000760485 -0.000385135 21 6 0.000143173 -0.000772360 -0.000385337 22 1 -0.001715929 0.000780585 0.003499526 23 1 -0.001714385 -0.000782697 0.003500049 ------------------------------------------------------------------- Cartesian Forces: Max 0.035616118 RMS 0.011357330 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 = 0.000009796 at pt 19 Maximum DWI gradient std dev = 0.001992812 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 3.44882 # 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 8 0 2.006794 0.000281 0.250942 2 6 0 1.337189 -1.140315 -0.215521 3 6 0 1.336776 1.140586 -0.215552 4 8 0 1.828826 -2.212662 0.099064 5 8 0 1.827797 2.213195 0.099096 6 6 0 -1.212004 1.290931 0.003616 7 1 0 -1.232374 2.406091 -0.004965 8 6 0 0.042796 0.772437 -0.909129 9 1 0 -0.034790 1.233585 -1.919775 10 6 0 0.043011 -0.772670 -0.909084 11 1 0 -0.034409 -1.233946 -1.919677 12 6 0 -1.212053 -1.291264 0.003566 13 1 0 -1.232496 -2.406412 -0.005154 14 6 0 -1.027960 0.760940 1.428653 15 1 0 -0.045922 1.141967 1.819645 16 1 0 -1.825264 1.155751 2.106996 17 6 0 -1.027846 -0.761380 1.428596 18 1 0 -1.824912 -1.156371 2.107113 19 1 0 -0.045655 -1.142284 1.819335 20 6 0 -2.389603 -0.672419 -0.673910 21 6 0 -2.389601 0.672216 -0.673872 22 1 0 -3.110345 1.302696 -1.203819 23 1 0 -3.110377 -1.302830 -1.203902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.402469 0.000000 3 C 1.402439 2.280902 0.000000 4 O 2.225277 1.220901 3.403729 0.000000 5 O 2.225328 3.403779 1.220899 4.425858 0.000000 6 C 3.476723 3.529499 2.562600 4.640142 3.178061 7 H 4.042972 4.384517 2.871652 5.542080 3.068010 8 C 2.408168 2.411465 1.513594 3.621764 2.505700 9 H 3.225076 3.228345 2.189570 4.407425 2.916283 10 C 2.408227 1.513634 2.411507 2.505808 3.621779 11 H 3.225122 2.189565 3.228404 2.916307 4.407498 12 C 3.477105 2.563088 3.529652 3.178843 4.640156 13 H 4.043607 2.872375 4.384818 3.069217 5.542295 14 C 3.342952 3.451377 2.905085 4.332590 3.468734 15 H 2.824521 3.356145 2.460464 4.210537 2.760188 16 H 4.411883 4.546110 3.923386 5.360072 4.300547 17 C 3.343058 2.905186 3.451397 3.469071 4.332478 18 H 4.411936 3.923489 4.546104 4.300908 5.359887 19 H 2.824510 2.460264 3.356096 2.760203 4.210497 20 C 4.542706 3.783917 4.169290 4.556861 5.168246 21 C 4.542584 4.169451 3.783559 5.168663 4.556155 22 H 5.477018 5.169680 4.558491 6.200859 5.187663 23 H 5.477235 4.558964 5.169554 5.188568 6.200467 6 7 8 9 10 6 C 0.000000 7 H 1.115379 0.000000 8 C 1.635989 2.261061 0.000000 9 H 2.255781 2.544695 1.113590 0.000000 10 C 2.581963 3.542395 1.545107 2.247801 0.000000 11 H 3.385379 4.283820 2.247830 2.467530 1.113583 12 C 2.582195 3.697421 2.581961 3.385270 1.636171 13 H 3.697411 4.812504 3.542404 4.283672 2.261221 14 C 1.531501 2.191705 2.571356 3.524450 2.993986 15 H 2.163307 2.516919 2.755110 3.740558 3.334623 16 H 2.195124 2.524926 3.568415 4.407577 4.038069 17 C 2.505287 3.482787 2.993965 4.022143 2.571306 18 H 3.284760 4.183672 4.038112 5.013207 3.568446 19 H 3.252344 4.162613 3.334441 4.430103 2.754768 20 C 2.387577 3.356172 2.838926 3.275694 2.446010 21 C 1.492828 2.189277 2.445802 2.722598 2.839124 22 H 2.249830 2.486263 3.210968 3.158545 3.786511 23 H 3.433586 4.326712 3.786307 4.050321 3.211206 11 12 13 14 15 11 H 0.000000 12 C 2.255881 0.000000 13 H 2.544698 1.115370 0.000000 14 C 4.022192 2.505255 3.482780 0.000000 15 H 4.430308 3.252479 4.162793 1.123590 0.000000 16 H 5.013173 3.284558 4.183486 1.118803 1.802448 17 C 3.524369 1.531477 2.191724 1.522319 2.177114 18 H 4.407603 2.195154 2.524922 2.184381 2.920582 19 H 3.740153 2.163261 2.517017 2.177112 2.284251 20 C 2.722901 1.492838 2.189261 2.886063 3.873326 21 C 3.276036 2.387634 3.356193 2.506502 3.454146 22 H 4.050727 3.433645 4.326730 3.399961 4.307883 23 H 3.158902 2.249832 2.486227 3.940298 4.950732 16 17 18 19 20 16 H 0.000000 17 C 2.184374 0.000000 18 H 2.312122 1.118801 0.000000 19 H 2.920740 1.123595 1.802435 0.000000 20 C 3.375517 2.506557 2.878745 3.454148 0.000000 21 C 2.878456 2.886165 3.375868 3.873316 1.344634 22 H 3.554507 3.940408 4.319909 4.950728 2.168260 23 H 4.319511 3.400022 3.554812 4.307930 1.094452 21 22 23 21 C 0.000000 22 H 1.094450 0.000000 23 H 2.168237 2.605525 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): 1.2687881 0.9199414 0.6904851 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 475.5128987389 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.145912712281 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=5.69D-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 8 -0.000381192 -0.000005245 -0.011317231 2 6 -0.007205623 -0.000198831 0.007197633 3 6 -0.007183148 0.000196133 0.007191550 4 8 0.002399575 0.001916053 -0.003419527 5 8 0.002422342 -0.001911537 -0.003413082 6 6 0.028542581 -0.008879608 -0.021393437 7 1 0.001169801 -0.000569154 -0.001020242 8 6 -0.023051196 0.004880370 0.029002053 9 1 0.000051702 -0.001696170 0.001082599 10 6 -0.023086825 -0.004884715 0.029021232 11 1 0.000050544 0.001697511 0.001082845 12 6 0.028603380 0.008895957 -0.021416061 13 1 0.001173744 0.000570192 -0.001020757 14 6 0.001460771 -0.000061215 -0.007694892 15 1 -0.000706114 0.000174272 0.001051074 16 1 -0.001334331 0.000300591 -0.002693883 17 6 0.001458327 0.000064075 -0.007689455 18 1 -0.001337212 -0.000299933 -0.002695709 19 1 -0.000707206 -0.000174171 0.001054852 20 6 0.000374933 0.000498995 0.000173416 21 6 0.000359869 -0.000511198 0.000173740 22 1 -0.001538318 0.000695853 0.003371363 23 1 -0.001536403 -0.000698226 0.003371920 ------------------------------------------------------------------- Cartesian Forces: Max 0.029021232 RMS 0.009377116 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 = 0.000010730 at pt 19 Maximum DWI gradient std dev = 0.002862483 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 3.71406 # 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 8 0 2.006770 0.000279 0.246287 2 6 0 1.333346 -1.140448 -0.211469 3 6 0 1.332946 1.140718 -0.211504 4 8 0 1.829843 -2.211925 0.097635 5 8 0 1.828823 2.212460 0.097670 6 6 0 -1.198303 1.286853 -0.006864 7 1 0 -1.225099 2.403090 -0.011491 8 6 0 0.031979 0.774550 -0.894655 9 1 0 -0.034376 1.223304 -1.913469 10 6 0 0.032175 -0.774786 -0.894599 11 1 0 -0.034002 -1.223658 -1.913369 12 6 0 -1.198320 -1.287176 -0.006926 13 1 0 -1.225193 -2.403404 -0.011684 14 6 0 -1.027284 0.760916 1.424410 15 1 0 -0.050523 1.143281 1.826198 16 1 0 -1.834035 1.157400 2.090061 17 6 0 -1.027172 -0.761355 1.424356 18 1 0 -1.833702 -1.158017 2.090164 19 1 0 -0.050263 -1.143597 1.825913 20 6 0 -2.389353 -0.672175 -0.673607 21 6 0 -2.389361 0.671966 -0.673569 22 1 0 -3.120379 1.307239 -1.182499 23 1 0 -3.120397 -1.307390 -1.182578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.401535 0.000000 3 C 1.401504 2.281166 0.000000 4 O 2.224241 1.220703 3.403335 0.000000 5 O 2.224297 3.403389 1.220702 4.424385 0.000000 6 C 3.462926 3.513247 2.543709 4.628395 3.167203 7 H 4.035459 4.375191 2.859577 5.535607 3.061813 8 C 2.408535 2.414025 1.514360 3.624361 2.506181 9 H 3.213504 3.217886 2.184736 4.395526 2.914553 10 C 2.408603 1.514404 2.414079 2.506293 3.624387 11 H 3.213547 2.184726 3.217944 2.914572 4.395600 12 C 3.463273 2.544149 3.513378 3.167943 4.628389 13 H 4.036066 2.860261 4.375477 3.062982 5.535808 14 C 3.342458 3.444396 2.896748 4.331431 3.467645 15 H 2.834613 3.358958 2.462970 4.216766 2.768193 16 H 4.414772 4.539763 3.915002 5.361540 4.301081 17 C 3.342564 2.896839 3.444426 3.467978 4.331325 18 H 4.414834 3.915101 4.539771 4.301448 5.361366 19 H 2.834618 2.462785 3.358933 2.768224 4.216741 20 C 4.541399 3.780389 4.166009 4.557111 5.168076 21 C 4.541285 4.166164 3.780053 5.168487 4.556425 22 H 5.480623 5.173948 4.560993 6.207089 5.191615 23 H 5.480830 4.561441 5.173826 5.192495 6.206703 6 7 8 9 10 6 C 0.000000 7 H 1.116568 0.000000 8 C 1.601318 2.238831 0.000000 9 H 2.234705 2.535199 1.115242 0.000000 10 C 2.559786 3.529804 1.549336 2.243855 0.000000 11 H 3.360509 4.264874 2.243873 2.446961 1.115239 12 C 2.574029 3.690366 2.559768 3.360384 1.601445 13 H 3.690358 4.806494 3.529803 4.264720 2.238953 14 C 1.534406 2.190360 2.549566 3.512990 2.976347 15 H 2.167517 2.518700 2.746964 3.740558 3.329949 16 H 2.194996 2.517750 3.540778 4.389916 4.015505 17 C 2.504562 3.480595 2.976343 4.008190 2.549500 18 H 3.283085 4.179574 4.015561 4.993730 3.540787 19 H 3.253330 4.163566 3.329796 4.425545 2.746635 20 C 2.387664 3.354272 2.829263 3.267417 2.433756 21 C 1.497064 2.188754 2.433576 2.717955 2.829449 22 H 2.253199 2.482787 3.209980 3.172503 3.788973 23 H 3.436109 4.327963 3.788780 4.057356 3.210189 11 12 13 14 15 11 H 0.000000 12 C 2.234769 0.000000 13 H 2.535181 1.116561 0.000000 14 C 4.008230 2.504528 3.480583 0.000000 15 H 4.425724 3.253445 4.163728 1.123254 0.000000 16 H 4.993696 3.282902 4.179395 1.118542 1.802980 17 C 3.512907 1.534389 2.190376 1.522271 2.177833 18 H 4.389932 2.195035 2.517744 2.185371 2.923248 19 H 3.740175 2.167476 2.518797 2.177831 2.286878 20 C 2.718239 1.497081 2.188735 2.882822 3.874924 21 C 3.267753 2.387725 3.354292 2.502934 3.455595 22 H 4.057750 3.436172 4.327979 3.387549 4.301529 23 H 3.172838 2.253208 2.482747 3.931336 4.947995 16 17 18 19 20 16 H 0.000000 17 C 2.185363 0.000000 18 H 2.315418 1.118541 0.000000 19 H 2.923389 1.123258 1.802968 0.000000 20 C 3.360593 2.502986 2.860633 3.455602 0.000000 21 C 2.860364 2.882925 3.360924 3.874927 1.344141 22 H 3.519485 3.931449 4.294572 4.948005 2.170588 23 H 4.294192 3.387603 3.519764 4.301578 1.094063 21 22 23 21 C 0.000000 22 H 1.094061 0.000000 23 H 2.170565 2.614629 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): 1.2739347 0.9234828 0.6915643 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 476.0492868068 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.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) = -0.151419699516 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=5.75D-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=2.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.29D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.56D-08 Max=8.52D-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 8 0.000246944 -0.000005415 -0.010729941 2 6 -0.006396563 -0.000270686 0.007164406 3 6 -0.006375168 0.000267888 0.007157391 4 8 0.002406186 0.001588739 -0.003339984 5 8 0.002429288 -0.001585505 -0.003333739 6 6 0.019618330 -0.005368546 -0.015507526 7 1 0.000996734 -0.000346024 -0.000926010 8 6 -0.014889589 0.002498476 0.021972109 9 1 0.000092965 -0.001424699 0.000896805 10 6 -0.014917329 -0.002500390 0.021988959 11 1 0.000091870 0.001425520 0.000897331 12 6 0.019673910 0.005384815 -0.015527738 13 1 0.001000884 0.000347113 -0.000926606 14 6 0.000894932 0.000012013 -0.007258997 15 1 -0.000711942 0.000200899 0.000887280 16 1 -0.001214609 0.000168014 -0.002410289 17 6 0.000893632 -0.000008656 -0.007255844 18 1 -0.001217429 -0.000167577 -0.002412837 19 1 -0.000713206 -0.000200806 0.000890922 20 6 0.000361097 0.000241145 0.000796310 21 6 0.000344701 -0.000253686 0.000797265 22 1 -0.001308969 0.000541636 0.003090109 23 1 -0.001306667 -0.000544269 0.003090625 ------------------------------------------------------------------- Cartesian Forces: Max 0.021988959 RMS 0.006843455 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 = 0.000010610 at pt 19 Maximum DWI gradient std dev = 0.004663385 at pt 73 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26506 NET REACTION COORDINATE UP TO THIS POINT = 3.97912 # 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 8 0 2.007280 0.000276 0.240147 2 6 0 1.328766 -1.140703 -0.205826 3 6 0 1.328382 1.140970 -0.205867 4 8 0 1.831334 -2.211152 0.095700 5 8 0 1.830328 2.211688 0.095739 6 6 0 -1.186227 1.284006 -0.016906 7 1 0 -1.216883 2.401122 -0.019628 8 6 0 0.023288 0.775716 -0.880109 9 1 0 -0.032894 1.211734 -1.906709 10 6 0 0.023467 -0.775951 -0.880042 11 1 0 -0.032528 -1.212082 -1.906605 12 6 0 -1.186203 -1.284317 -0.016982 13 1 0 -1.216937 -2.401427 -0.019827 14 6 0 -1.026953 0.760960 1.418873 15 1 0 -0.056991 1.145379 1.833731 16 1 0 -1.845251 1.158302 2.069618 17 6 0 -1.026842 -0.761395 1.418820 18 1 0 -1.844947 -1.158916 2.069696 19 1 0 -0.056742 -1.145695 1.833480 20 6 0 -2.389131 -0.672012 -0.672600 21 6 0 -2.389152 0.671792 -0.672561 22 1 0 -3.132734 1.312112 -1.155663 23 1 0 -3.132728 -1.312289 -1.155739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.400394 0.000000 3 C 1.400362 2.281673 0.000000 4 O 2.223113 1.220390 3.403032 0.000000 5 O 2.223175 3.403091 1.220390 4.422839 0.000000 6 C 3.451453 3.498585 2.525753 4.618927 3.157989 7 H 4.028247 4.365721 2.846233 5.529737 3.055273 8 C 2.406762 2.414869 1.513699 3.625274 2.505931 9 H 3.199833 3.206412 2.179666 4.381910 2.912267 10 C 2.406837 1.513743 2.414933 2.506044 3.625311 11 H 3.199870 2.179648 3.206468 2.912275 4.381987 12 C 3.451757 2.526135 3.498691 3.158678 4.618898 13 H 4.028813 2.846863 4.365987 3.056388 5.529919 14 C 3.342843 3.435896 2.886484 4.330593 3.466894 15 H 2.848155 3.362482 2.465612 4.225260 2.778418 16 H 4.419274 4.531827 3.905136 5.363474 4.302988 17 C 3.342949 2.886562 3.435940 3.467219 4.330495 18 H 4.419346 3.905226 4.531852 4.303359 5.363313 19 H 2.848183 2.465447 3.362491 2.778473 4.225257 20 C 4.540210 3.776283 4.162289 4.557583 5.168163 21 C 4.540108 4.162438 3.775976 5.168567 4.556927 22 H 5.485339 5.179138 4.564314 6.214601 5.196848 23 H 5.485527 4.564725 5.179020 5.197688 6.214221 6 7 8 9 10 6 C 0.000000 7 H 1.117540 0.000000 8 C 1.570480 2.218197 0.000000 9 H 2.215120 2.525380 1.116770 0.000000 10 C 2.540037 3.517467 1.551666 2.237881 0.000000 11 H 3.336531 4.244834 2.237889 2.423816 1.116770 12 C 2.568323 3.685568 2.539999 3.336385 1.570545 13 H 3.685562 4.802549 3.517453 4.244669 2.218275 14 C 1.536361 2.189861 2.527556 3.500120 2.958122 15 H 2.172384 2.521345 2.740078 3.741106 3.326041 16 H 2.191734 2.510856 3.512649 4.370203 3.991734 17 C 2.504073 3.479478 2.958134 3.992532 2.527475 18 H 3.279587 4.175358 3.991798 4.971450 3.512633 19 H 3.256242 4.166515 3.325927 4.421205 2.739772 20 C 2.388078 3.353310 2.821124 3.259352 2.423730 21 C 1.500572 2.188863 2.423581 2.714150 2.821301 22 H 2.255315 2.479315 3.213118 3.191106 3.794414 23 H 3.438976 4.330200 3.794229 4.067385 3.213291 11 12 13 14 15 11 H 0.000000 12 C 2.215143 0.000000 13 H 2.525331 1.117535 0.000000 14 C 3.992565 2.504036 3.479459 0.000000 15 H 4.421350 3.256330 4.166651 1.122814 0.000000 16 H 4.971422 3.279426 4.175192 1.118465 1.803797 17 C 3.500033 1.536350 2.189873 1.522355 2.179116 18 H 4.370201 2.191778 2.510843 2.186003 2.926131 19 H 3.740752 2.172351 2.521440 2.179114 2.291073 20 C 2.714410 1.500596 2.188841 2.878054 3.876014 21 C 3.259681 2.388144 3.353329 2.497525 3.456119 22 H 4.067769 3.439044 4.330216 3.371396 4.292374 23 H 3.191407 2.255329 2.479268 3.919346 4.943402 16 17 18 19 20 16 H 0.000000 17 C 2.185994 0.000000 18 H 2.317219 1.118462 0.000000 19 H 2.926248 1.122818 1.803787 0.000000 20 C 3.341499 2.497571 2.837851 3.456132 0.000000 21 C 2.837617 2.878157 3.341800 3.876033 1.343803 22 H 3.476163 3.919461 4.262313 4.943431 2.173256 23 H 4.261965 3.371438 3.476397 4.292420 1.093762 21 22 23 21 C 0.000000 22 H 1.093760 0.000000 23 H 2.173233 2.624401 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): 1.2794887 0.9269785 0.6923966 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 476.5953182617 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= -0.000406 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) = -0.155228975038 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=5.78D-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=8.19D-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=1.21D-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 8 0.001337349 -0.000005022 -0.009260102 2 6 -0.004722898 -0.000357554 0.006563880 3 6 -0.004705282 0.000355492 0.006556842 4 8 0.002413273 0.000987028 -0.002952381 5 8 0.002436314 -0.000986004 -0.002946932 6 6 0.009803631 -0.001548205 -0.009003480 7 1 0.000692428 -0.000088643 -0.000746271 8 6 -0.006288717 0.000335150 0.013451084 9 1 0.000223277 -0.001013105 0.000607889 10 6 -0.006300609 -0.000330657 0.013459271 11 1 0.000222623 0.001013683 0.000608266 12 6 0.009843547 0.001559910 -0.009014810 13 1 0.000696413 0.000089451 -0.000746752 14 6 -0.000113275 0.000135851 -0.006099172 15 1 -0.000683488 0.000200464 0.000635312 16 1 -0.000985661 -0.000009652 -0.001867319 17 6 -0.000114067 -0.000132041 -0.006097750 18 1 -0.000988120 0.000010041 -0.001870228 19 1 -0.000684942 -0.000200389 0.000638476 20 6 -0.000037998 -0.000014632 0.001473938 21 6 -0.000054420 0.000001615 0.001475557 22 1 -0.000995962 0.000277780 0.002567184 23 1 -0.000993417 -0.000280562 0.002567499 ------------------------------------------------------------------- Cartesian Forces: Max 0.013459271 RMS 0.004101966 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 = 0.000008370 at pt 33 Maximum DWI gradient std dev = 0.008718488 at pt 49 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26434 NET REACTION COORDINATE UP TO THIS POINT = 4.24346 # 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 8 0 2.009749 0.000271 0.231653 2 6 0 1.323910 -1.141210 -0.197501 3 6 0 1.323546 1.141477 -0.197551 4 8 0 1.834004 -2.210655 0.092992 5 8 0 1.833024 2.211191 0.093035 6 6 0 -1.178072 1.283886 -0.025885 7 1 0 -1.208829 2.401561 -0.029997 8 6 0 0.018935 0.775493 -0.866830 9 1 0 -0.027615 1.199738 -1.900165 10 6 0 0.019107 -0.775717 -0.866758 11 1 0 -0.027254 -1.200073 -1.900059 12 6 0 -1.178003 -1.284185 -0.025970 13 1 0 -1.208820 -2.401856 -0.030200 14 6 0 -1.028225 0.761209 1.411452 15 1 0 -0.066992 1.148693 1.841933 16 1 0 -1.860285 1.157039 2.045839 17 6 0 -1.028116 -0.761638 1.411401 18 1 0 -1.860022 -1.157647 2.045875 19 1 0 -0.066765 -1.149009 1.841730 20 6 0 -2.389657 -0.671982 -0.669815 21 6 0 -2.389700 0.671742 -0.669774 22 1 0 -3.149464 1.316164 -1.120986 23 1 0 -3.149417 -1.316388 -1.121061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.399117 0.000000 3 C 1.399086 2.282687 0.000000 4 O 2.222231 1.219957 3.403200 0.000000 5 O 2.222299 3.403263 1.219957 4.421846 0.000000 6 C 3.446185 3.488618 2.511541 4.615035 3.152893 7 H 4.024164 4.358216 2.833515 5.526889 3.050286 8 C 2.402285 2.413444 1.511254 3.623923 2.504693 9 H 3.183429 3.194640 2.174379 4.366816 2.908240 10 C 2.402357 1.511291 2.413510 2.504799 3.623964 11 H 3.183458 2.174353 3.194691 2.908232 4.366896 12 C 3.446441 2.511858 3.488699 3.153519 4.614986 13 H 4.024670 2.834068 4.358451 3.051314 5.527043 14 C 3.346676 3.426437 2.874773 4.331590 3.468056 15 H 2.867878 3.367129 2.468429 4.237665 2.792419 16 H 4.427928 4.522568 3.894845 5.366820 4.308736 17 C 3.346779 2.874833 3.426497 3.468369 4.331503 18 H 4.428013 3.894923 4.522613 4.309107 5.366678 19 H 2.867943 2.468299 3.367188 2.792508 4.237696 20 C 4.540853 3.772776 4.159272 4.559463 5.169687 21 C 4.540770 4.159416 3.772511 5.170078 4.558857 22 H 5.493513 5.186770 4.570675 6.224721 5.205776 23 H 5.493670 4.571028 5.186652 5.206546 6.224351 6 7 8 9 10 6 C 0.000000 7 H 1.118106 0.000000 8 C 1.548701 2.202677 0.000000 9 H 2.200808 2.517374 1.118003 0.000000 10 C 2.526315 3.507576 1.551211 2.229918 0.000000 11 H 3.317674 4.226703 2.229924 2.399811 1.118006 12 C 2.568071 3.685877 2.526258 3.317510 1.548721 13 H 3.685872 4.803417 3.507546 4.226522 2.202717 14 C 1.536743 2.191152 2.507452 3.487167 2.940967 15 H 2.177502 2.525389 2.735700 3.742653 3.323819 16 H 2.184844 2.506456 3.487217 4.351028 3.968738 17 C 2.504485 3.480821 2.940990 3.976740 2.507365 18 H 3.273885 4.171481 3.968798 4.948354 3.487180 19 H 3.262202 4.173035 3.323755 4.418135 2.735439 20 C 2.389143 3.354160 2.816970 3.255202 2.419027 21 C 1.502450 2.189987 2.418909 2.715159 2.817143 22 H 2.255366 2.476774 3.224232 3.219723 3.805318 23 H 3.441952 4.333526 3.805135 4.084549 3.224366 11 12 13 14 15 11 H 0.000000 12 C 2.200797 0.000000 13 H 2.517291 1.118104 0.000000 14 C 3.976767 2.504446 3.480798 0.000000 15 H 4.418233 3.262254 4.173134 1.122242 0.000000 16 H 4.948342 3.273756 4.171340 1.118683 1.804868 17 C 3.487078 1.536735 2.191160 1.522848 2.181395 18 H 4.351004 2.184880 2.506433 2.185495 2.928438 19 H 3.742346 2.177481 2.525478 2.181394 2.297702 20 C 2.715388 1.502477 2.189965 2.870402 3.875372 21 C 3.255526 2.389214 3.354182 2.488597 3.454146 22 H 4.084924 3.442025 4.333541 3.349756 4.278851 23 H 3.219980 2.255379 2.476718 3.902497 4.935311 16 17 18 19 20 16 H 0.000000 17 C 2.185485 0.000000 18 H 2.314686 1.118681 0.000000 19 H 2.928521 1.122246 1.804860 0.000000 20 C 3.316675 2.488633 2.809156 3.454163 0.000000 21 C 2.808975 2.870502 3.316922 3.875412 1.343725 22 H 3.422876 3.902610 4.220356 4.935362 2.175680 23 H 4.220066 3.349780 3.423042 4.278889 1.093671 21 22 23 21 C 0.000000 22 H 1.093669 0.000000 23 H 2.175659 2.632552 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): 1.2850886 0.9296048 0.6923657 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 477.0447065770 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= -0.000567 0.000000 0.000299 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) = -0.157415752751 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=5.76D-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 8 0.002875276 -0.000003309 -0.006501842 2 6 -0.002014234 -0.000385940 0.004909151 3 6 -0.002004156 0.000385964 0.004904501 4 8 0.002377157 0.000157982 -0.002067534 5 8 0.002399560 -0.000160014 -0.002063916 6 6 0.002222048 0.001005674 -0.003931482 7 1 0.000282392 0.000084778 -0.000476985 8 6 -0.000440491 -0.000509168 0.005569322 9 1 0.000363475 -0.000478382 0.000300223 10 6 -0.000438822 0.000520093 0.005568090 11 1 0.000363536 0.000479334 0.000300086 12 6 0.002243385 -0.001000976 -0.003933251 13 1 0.000285600 -0.000084456 -0.000477070 14 6 -0.001511882 0.000248630 -0.004005366 15 1 -0.000585758 0.000136623 0.000298267 16 1 -0.000627744 -0.000152216 -0.001061719 17 6 -0.001513378 -0.000244699 -0.004004251 18 1 -0.000629334 0.000152897 -0.001064122 19 1 -0.000587345 -0.000136510 0.000300436 20 6 -0.000956593 -0.000212748 0.001987751 21 6 -0.000970011 0.000199078 0.001989782 22 1 -0.000567455 -0.000079177 0.001730039 23 1 -0.000565227 0.000076543 0.001729890 ------------------------------------------------------------------- Cartesian Forces: Max 0.006501842 RMS 0.002056127 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 = 0.000003459 at pt 33 Maximum DWI gradient std dev = 0.016784850 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26175 NET REACTION COORDINATE UP TO THIS POINT = 4.50521 # 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 8 0 2.017147 0.000267 0.221701 2 6 0 1.321947 -1.141886 -0.187753 3 6 0 1.321600 1.142157 -0.187808 4 8 0 1.838912 -2.211109 0.090025 5 8 0 1.837977 2.211637 0.090074 6 6 0 -1.176152 1.286781 -0.033281 7 1 0 -1.205078 2.404577 -0.041141 8 6 0 0.019795 0.774745 -0.857681 9 1 0 -0.016195 1.192016 -1.895031 10 6 0 0.019974 -0.774938 -0.857616 11 1 0 -0.015827 -1.192310 -1.894936 12 6 0 -1.176038 -1.287074 -0.033367 13 1 0 -1.204980 -2.404867 -0.041340 14 6 0 -1.034025 0.761749 1.403455 15 1 0 -0.081011 1.152039 1.847891 16 1 0 -1.877848 1.153455 2.025240 17 6 0 -1.033920 -0.762167 1.403407 18 1 0 -1.877637 -1.154042 2.025229 19 1 0 -0.080817 -1.152355 1.847746 20 6 0 -2.393111 -0.672077 -0.664042 21 6 0 -2.393183 0.671798 -0.663995 22 1 0 -3.169807 1.316658 -1.084744 23 1 0 -3.169697 -1.316958 -1.084830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.398381 0.000000 3 C 1.398354 2.284043 0.000000 4 O 2.222451 1.219693 3.404290 0.000000 5 O 2.222518 3.404350 1.219694 4.422746 0.000000 6 C 3.452142 3.487518 2.506703 4.619637 3.155242 7 H 4.028960 4.357149 2.828306 5.530609 3.051987 8 C 2.398811 2.412028 1.509443 3.622521 2.503734 9 H 3.167854 3.186302 2.169514 4.354667 2.901418 10 C 2.398868 1.509471 2.412079 2.503827 3.622552 11 H 3.167866 2.169483 3.186335 2.901393 4.354734 12 C 3.452352 2.506958 3.487579 3.155787 4.619578 13 H 4.029387 2.828766 4.357343 3.052881 5.530730 14 C 3.359471 3.421458 2.868065 4.337828 3.474988 15 H 2.893672 3.372570 2.472142 4.252877 2.809837 16 H 4.444500 4.517147 3.890267 5.373980 4.321108 17 C 3.359575 2.868115 3.421533 3.475280 4.337759 18 H 4.444601 3.890343 4.517209 4.321474 5.373864 19 H 2.893789 2.472066 3.372690 2.809965 4.252955 20 C 4.548292 3.774815 4.161409 4.565880 5.175578 21 C 4.548233 4.161544 3.774600 5.175937 4.565352 22 H 5.508554 5.198546 4.583414 6.237987 5.221023 23 H 5.508671 4.583695 5.198427 5.221682 6.237643 6 7 8 9 10 6 C 0.000000 7 H 1.118198 0.000000 8 C 1.540163 2.196224 0.000000 9 H 2.195584 2.514091 1.118707 0.000000 10 C 2.522088 3.503811 1.549683 2.224060 0.000000 11 H 3.310287 4.217637 2.224067 2.384326 1.118711 12 C 2.573854 3.691773 2.522024 3.310122 1.540166 13 H 3.691769 4.809443 3.503772 4.217457 2.196244 14 C 1.536252 2.194310 2.494682 3.478665 2.929976 15 H 2.180893 2.529983 2.733611 3.743696 3.323132 16 H 2.178913 2.507559 3.472132 4.340019 3.953642 17 C 2.506489 3.484864 2.930005 3.966646 2.494610 18 H 3.269123 4.169651 3.953686 4.933294 3.472094 19 H 3.269160 4.181341 3.323127 4.416857 2.733421 20 C 2.390810 3.356371 2.820089 3.261886 2.423021 21 C 1.502388 2.191361 2.422927 2.726930 2.820258 22 H 2.254136 2.476456 3.243267 3.258430 3.821133 23 H 3.443753 4.335762 3.820952 4.110468 3.243364 11 12 13 14 15 11 H 0.000000 12 C 2.195565 0.000000 13 H 2.514000 1.118196 0.000000 14 C 3.966668 2.506452 3.484841 0.000000 15 H 4.416897 3.269172 4.181397 1.121644 0.000000 16 H 4.933307 3.269034 4.169552 1.118968 1.805569 17 C 3.478592 1.536243 2.194315 1.523916 2.183984 18 H 4.339987 2.178935 2.507535 2.183699 2.928707 19 H 3.743459 2.180882 2.530054 2.183986 2.304394 20 C 2.727126 1.502411 2.191341 2.859636 3.870790 21 C 3.262198 2.390881 3.356396 2.475833 3.447657 22 H 4.110829 3.443824 4.335779 3.325751 4.262406 23 H 3.258635 2.254140 2.476395 3.882484 4.923087 16 17 18 19 20 16 H 0.000000 17 C 2.183690 0.000000 18 H 2.307498 1.118967 0.000000 19 H 2.928752 1.121646 1.805565 0.000000 20 C 3.290943 2.475855 2.780320 3.447673 0.000000 21 C 2.780207 2.859720 3.291110 3.870841 1.343875 22 H 3.371616 3.882579 4.176840 4.923147 2.176077 23 H 4.176644 3.325757 3.371710 4.262426 1.093627 21 22 23 21 C 0.000000 22 H 1.093626 0.000000 23 H 2.176057 2.633616 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): 1.2893519 0.9291130 0.6903600 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 477.1321050605 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= -0.000732 0.000000 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) = -0.158546658873 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=8.36D-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 8 0.003501864 -0.000000935 -0.003570001 2 6 0.000298496 -0.000212689 0.002403284 3 6 0.000301994 0.000215139 0.002403268 4 8 0.002115832 -0.000171749 -0.000966157 5 8 0.002136615 0.000168043 -0.000964796 6 6 -0.000220613 0.000853395 -0.001792305 7 1 0.000018671 0.000059492 -0.000237863 8 6 0.000644750 -0.000134978 0.001864053 9 1 0.000292135 -0.000116964 0.000140314 10 6 0.000647375 0.000145951 0.001860784 11 1 0.000292312 0.000118295 0.000139962 12 6 -0.000208417 -0.000852610 -0.001791699 13 1 0.000020928 -0.000059426 -0.000237636 14 6 -0.002293540 0.000191211 -0.001831367 15 1 -0.000401289 0.000032475 0.000069295 16 1 -0.000337750 -0.000094687 -0.000417290 17 6 -0.002295513 -0.000187650 -0.001830137 18 1 -0.000338470 0.000095535 -0.000418664 19 1 -0.000402628 -0.000032246 0.000070416 20 6 -0.001666897 -0.000202717 0.001683968 21 6 -0.001674977 0.000189387 0.001685851 22 1 -0.000216029 -0.000208340 0.000868632 23 1 -0.000214849 0.000206069 0.000868087 ------------------------------------------------------------------- Cartesian Forces: Max 0.003570001 RMS 0.001174591 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 = 0.000000163 at pt 76 Maximum DWI gradient std dev = 0.026130353 at pt 36 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25991 NET REACTION COORDINATE UP TO THIS POINT = 4.76512 # 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 8 0 2.029068 0.000266 0.211838 2 6 0 1.324933 -1.142207 -0.181162 3 6 0 1.324598 1.142491 -0.181209 4 8 0 1.846131 -2.211608 0.087943 5 8 0 1.845268 2.212125 0.087994 6 6 0 -1.178019 1.288872 -0.038974 7 1 0 -1.206055 2.406615 -0.050282 8 6 0 0.022332 0.774461 -0.851133 9 1 0 -0.004765 1.189009 -1.890301 10 6 0 0.022520 -0.774605 -0.851083 11 1 0 -0.004395 -1.189232 -1.890229 12 6 0 -1.177858 -1.289165 -0.039058 13 1 0 -1.205846 -2.406907 -0.050467 14 6 0 -1.044955 0.762246 1.397914 15 1 0 -0.097043 1.153304 1.851475 16 1 0 -1.895871 1.151579 2.011602 17 6 0 -1.044858 -0.762646 1.397869 18 1 0 -1.895710 -1.152134 2.011548 19 1 0 -0.096885 -1.153613 1.851386 20 6 0 -2.399936 -0.672154 -0.657690 21 6 0 -2.400036 0.671813 -0.657635 22 1 0 -3.188292 1.315613 -1.057334 23 1 0 -3.188118 -1.316014 -1.057440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.398392 0.000000 3 C 1.398371 2.284698 0.000000 4 O 2.222882 1.219706 3.405059 0.000000 5 O 2.222935 3.405105 1.219707 4.423734 0.000000 6 C 3.465374 3.492153 2.510926 4.627630 3.163666 7 H 4.040450 4.360868 2.831846 5.537412 3.060640 8 C 2.399223 2.412311 1.510014 3.622805 2.504383 9 H 3.157305 3.181795 2.165725 4.347811 2.895348 10 C 2.399263 1.510036 2.412343 2.504457 3.622822 11 H 3.157303 2.165695 3.181808 2.895318 4.347856 12 C 3.465537 2.511126 3.492197 3.164101 4.627576 13 H 4.040786 2.832206 4.361017 3.061349 5.537501 14 C 3.381863 3.425900 2.872803 4.349506 3.488757 15 H 2.922028 3.379793 2.480521 4.267154 2.829052 16 H 4.468760 4.521421 3.896143 5.386471 4.338335 17 C 3.381970 2.872858 3.425982 3.489013 4.349467 18 H 4.468877 3.896231 4.521490 4.338676 5.386391 19 H 2.922196 2.480513 3.379963 2.829204 4.267282 20 C 4.563365 3.784532 4.170387 4.577660 5.186219 21 C 4.563323 4.170503 3.784365 5.186515 4.577240 22 H 5.528270 5.213229 4.600406 6.252868 5.239488 23 H 5.528352 4.600619 5.213121 5.240005 6.252579 6 7 8 9 10 6 C 0.000000 7 H 1.118151 0.000000 8 C 1.537876 2.194134 0.000000 9 H 2.194063 2.512237 1.119132 0.000000 10 C 2.521657 3.502976 1.549066 2.221823 0.000000 11 H 3.308404 4.214203 2.221829 2.378241 1.119135 12 C 2.578037 3.695904 2.521600 3.308261 1.537876 13 H 3.695901 4.813521 3.502939 4.214047 2.194146 14 C 1.536128 2.197083 2.489470 3.475123 2.925645 15 H 2.181900 2.533253 2.731641 3.743084 3.321890 16 H 2.176930 2.510443 3.466550 4.336189 3.947832 17 C 2.508182 3.488171 2.925679 3.962677 2.489422 18 H 3.267756 4.170307 3.947859 4.927581 3.466524 19 H 3.272315 4.185907 3.321940 4.415494 2.731528 20 C 2.391969 3.357546 2.827985 3.274157 2.432322 21 C 1.502274 2.191804 2.432251 2.743043 2.828131 22 H 2.253656 2.476631 3.262433 3.293130 3.836777 23 H 3.444299 4.336001 3.836617 4.135520 3.262498 11 12 13 14 15 11 H 0.000000 12 C 2.194046 0.000000 13 H 2.512159 1.118151 0.000000 14 C 3.962690 2.508153 3.488154 0.000000 15 H 4.415474 3.272297 4.185920 1.121241 0.000000 16 H 4.927613 3.267718 4.170262 1.119041 1.805942 17 C 3.475072 1.536121 2.197085 1.524892 2.185172 18 H 4.336164 2.176941 2.510433 2.182929 2.928459 19 H 3.742927 2.181892 2.533295 2.185174 2.306917 20 C 2.743199 1.502292 2.191788 2.849383 3.864133 21 C 3.274428 2.392027 3.357568 2.463677 3.439657 22 H 4.135838 3.444357 4.336015 3.305806 4.247744 23 H 3.293281 2.253657 2.476579 3.865368 4.910607 16 17 18 19 20 16 H 0.000000 17 C 2.182923 0.000000 18 H 2.303713 1.119041 0.000000 19 H 2.928469 1.121242 1.805942 0.000000 20 C 3.271881 2.463685 2.758524 3.439666 0.000000 21 C 2.758475 2.849435 3.271951 3.864178 1.343968 22 H 3.334011 3.865422 4.144705 4.910654 2.175417 23 H 4.144627 3.305801 3.334046 4.247748 1.093428 21 22 23 21 C 0.000000 22 H 1.093428 0.000000 23 H 2.175402 2.631627 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): 1.2924528 0.9249787 0.6867805 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 476.8733987706 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= -0.000836 0.000000 0.000265 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) = -0.159171760856 A.U. after 12 cycles NFock= 11 Conv=0.25D-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 8 0.002567199 -0.000000016 -0.002188434 2 6 0.000798322 -0.000026672 0.000714706 3 6 0.000800252 0.000029876 0.000717151 4 8 0.001670170 0.000060856 -0.000350063 5 8 0.001687458 -0.000063709 -0.000349924 6 6 -0.000464520 0.000158642 -0.000680448 7 1 -0.000030426 0.000004836 -0.000097867 8 6 0.000390756 -0.000028161 0.000989469 9 1 0.000120686 -0.000034060 0.000086166 10 6 0.000391865 0.000036323 0.000986710 11 1 0.000120624 0.000035146 0.000085810 12 6 -0.000456763 -0.000158981 -0.000679719 13 1 -0.000028873 -0.000004870 -0.000097599 14 6 -0.001976483 0.000077391 -0.000544076 15 1 -0.000247750 -0.000002109 0.000042024 16 1 -0.000217220 -0.000018167 -0.000160156 17 6 -0.001977274 -0.000074821 -0.000543389 18 1 -0.000217484 0.000018702 -0.000160882 19 1 -0.000248505 0.000002371 0.000042590 20 6 -0.001253624 -0.000094000 0.000742390 21 6 -0.001257967 0.000083128 0.000743365 22 1 -0.000085473 -0.000097977 0.000351282 23 1 -0.000084970 0.000096273 0.000350895 ------------------------------------------------------------------- Cartesian Forces: Max 0.002567199 RMS 0.000727791 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 = 0.023614012 at pt 35 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26188 NET REACTION COORDINATE UP TO THIS POINT = 5.02700 # 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 8 0 2.042241 0.000266 0.199950 2 6 0 1.330095 -1.142288 -0.178436 3 6 0 1.329773 1.142594 -0.178464 4 8 0 1.855275 -2.210898 0.086404 5 8 0 1.854508 2.211403 0.086455 6 6 0 -1.181423 1.289251 -0.041413 7 1 0 -1.209067 2.406959 -0.055148 8 6 0 0.024169 0.774354 -0.844006 9 1 0 0.001518 1.187041 -1.884470 10 6 0 0.024362 -0.774441 -0.843978 11 1 0 0.001876 -1.187173 -1.884430 12 6 0 -1.181210 -1.289548 -0.041492 13 1 0 -1.208729 -2.407257 -0.055313 14 6 0 -1.059191 0.762509 1.396317 15 1 0 -0.115066 1.153564 1.857164 16 1 0 -1.915637 1.151315 2.002660 17 6 0 -1.059094 -0.762892 1.396275 18 1 0 -1.915505 -1.151844 2.002572 19 1 0 -0.114930 -1.153853 1.857122 20 6 0 -2.406422 -0.672204 -0.654600 21 6 0 -2.406547 0.671785 -0.654542 22 1 0 -3.200610 1.315432 -1.042382 23 1 0 -3.200376 -1.315951 -1.042498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.398484 0.000000 3 C 1.398471 2.284882 0.000000 4 O 2.221958 1.219788 3.404734 0.000000 5 O 2.221993 3.404765 1.219788 4.422302 0.000000 6 C 3.480194 3.498411 2.519205 4.635614 3.175467 7 H 4.053177 4.365741 2.838932 5.543900 3.073074 8 C 2.400348 2.412870 1.511009 3.623582 2.506195 9 H 3.149252 3.178276 2.162566 4.343587 2.892652 10 C 2.400373 1.511025 2.412888 2.506245 3.623590 11 H 3.149244 2.162544 3.178277 2.892627 4.343611 12 C 3.480309 2.519344 3.498444 3.175765 4.635581 13 H 4.053410 2.839179 4.365844 3.073559 5.543965 14 C 3.410453 3.437556 2.886442 4.364761 3.507802 15 H 2.954730 3.391622 2.496290 4.282224 2.851957 16 H 4.498830 4.533494 3.910251 5.403359 4.360003 17 C 3.410555 2.886500 3.437639 3.507995 4.364761 18 H 4.498951 3.910347 4.533563 4.360284 5.403327 19 H 2.954928 2.496343 3.391820 2.852103 4.282394 20 C 4.579637 3.795954 4.180831 4.591158 5.198065 21 C 4.579608 4.180913 3.795840 5.198268 4.590871 22 H 5.546218 5.226287 4.615257 6.266669 5.256544 23 H 5.546272 4.615401 5.226208 5.256896 6.266468 6 7 8 9 10 6 C 0.000000 7 H 1.118133 0.000000 8 C 1.537116 2.192844 0.000000 9 H 2.192408 2.510007 1.119549 0.000000 10 C 2.521280 3.502129 1.548795 2.220486 0.000000 11 H 3.305993 4.210753 2.220489 2.374214 1.119551 12 C 2.578799 3.696637 2.521241 3.305889 1.537115 13 H 3.696635 4.814215 3.502102 4.210640 2.192850 14 C 1.536055 2.198505 2.488544 3.474031 2.924932 15 H 2.181771 2.534714 2.731210 3.743600 3.321568 16 H 2.176311 2.512062 3.465321 4.334343 3.946578 17 C 2.508626 3.489567 2.924969 3.961114 2.488522 18 H 3.267369 4.171132 3.946591 4.924881 3.465309 19 H 3.272706 4.187278 3.321660 4.415071 2.731171 20 C 2.392473 3.357714 2.834815 3.281393 2.440292 21 C 1.502705 2.191817 2.440245 2.752633 2.834921 22 H 2.253827 2.476349 3.275868 3.313490 3.848036 23 H 3.444622 4.335923 3.847916 4.150422 3.275909 11 12 13 14 15 11 H 0.000000 12 C 2.192394 0.000000 13 H 2.509948 1.118133 0.000000 14 C 3.961115 2.508610 3.489557 0.000000 15 H 4.415004 3.272668 4.187256 1.121016 0.000000 16 H 4.924922 3.267377 4.171139 1.119071 1.806441 17 C 3.474003 1.536051 2.198507 1.525401 2.185500 18 H 4.334327 2.176316 2.512068 2.183018 2.928759 19 H 3.743524 2.181766 2.534724 2.185502 2.307417 20 C 2.752740 1.502717 2.191807 2.842480 3.859106 21 C 3.281594 2.392510 3.357728 2.455528 3.433899 22 H 4.150662 3.444659 4.335932 3.292210 4.237233 23 H 3.313586 2.253828 2.476315 3.853893 4.901600 16 17 18 19 20 16 H 0.000000 17 C 2.183016 0.000000 18 H 2.303159 1.119071 0.000000 19 H 2.928742 1.121016 1.806442 0.000000 20 C 3.259927 2.455526 2.744379 3.433900 0.000000 21 C 2.744387 2.842495 3.259908 3.859135 1.343989 22 H 3.309134 3.853903 4.124402 4.901624 2.175272 23 H 4.124433 3.292200 3.309120 4.237222 1.093270 21 22 23 21 C 0.000000 22 H 1.093269 0.000000 23 H 2.175263 2.631384 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): 1.2949716 0.9190350 0.6829347 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 476.4853965089 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= -0.000929 0.000000 0.000271 Rot= 1.000000 0.000000 0.000077 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) = -0.159532060961 A.U. after 11 cycles NFock= 10 Conv=0.92D-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=5.78D-08 Max=6.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.03D-08 Max=8.29D-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 8 0.001409287 0.000000054 -0.001636263 2 6 0.000519883 0.000010877 0.000139757 3 6 0.000521678 -0.000008259 0.000141977 4 8 0.001112266 0.000166083 -0.000205277 5 8 0.001124071 -0.000167911 -0.000205611 6 6 -0.000338274 0.000000770 -0.000011067 7 1 -0.000026511 -0.000004136 -0.000014573 8 6 0.000106434 -0.000002959 0.000698302 9 1 0.000025066 -0.000014928 0.000055025 10 6 0.000106723 0.000008230 0.000696290 11 1 0.000024955 0.000015654 0.000054748 12 6 -0.000333610 -0.000001172 -0.000010461 13 1 -0.000025559 0.000004098 -0.000014372 14 6 -0.001334742 0.000026832 0.000059354 15 1 -0.000160955 -0.000004459 0.000053495 16 1 -0.000131613 -0.000006006 -0.000063330 17 6 -0.001333980 -0.000025618 0.000059698 18 1 -0.000131486 0.000006173 -0.000063659 19 1 -0.000161224 0.000004721 0.000053703 20 6 -0.000466623 -0.000028664 0.000034173 21 6 -0.000468851 0.000021614 0.000034134 22 1 -0.000018612 -0.000026730 0.000072014 23 1 -0.000018324 0.000025737 0.000071943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636263 RMS 0.000438061 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 = 0.000000036 at pt 71 Maximum DWI gradient std dev = 0.016650641 at pt 35 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26171 NET REACTION COORDINATE UP TO THIS POINT = 5.28870 # 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 8 0 2.054466 0.000266 0.185501 2 6 0 1.334849 -1.142456 -0.177866 3 6 0 1.334543 1.142785 -0.177870 4 8 0 1.864442 -2.209645 0.084203 5 8 0 1.863775 2.210140 0.084250 6 6 0 -1.185178 1.289238 -0.039739 7 1 0 -1.212762 2.406935 -0.054389 8 6 0 0.024509 0.774453 -0.835463 9 1 0 0.002526 1.185211 -1.877188 10 6 0 0.024706 -0.774482 -0.835459 11 1 0 0.002868 -1.185252 -1.877184 12 6 0 -1.184917 -1.289540 -0.039813 13 1 0 -1.212302 -2.407240 -0.054535 14 6 0 -1.074457 0.762584 1.398712 15 1 0 -0.133859 1.153590 1.866445 16 1 0 -1.935980 1.151346 1.997906 17 6 0 -1.074342 -0.762954 1.398673 18 1 0 -1.935835 -1.151877 1.997806 19 1 0 -0.133706 -1.153844 1.866426 20 6 0 -2.409191 -0.672250 -0.656237 21 6 0 -2.409338 0.671756 -0.656182 22 1 0 -3.203750 1.315542 -1.042827 23 1 0 -3.203468 -1.316172 -1.042936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.398463 0.000000 3 C 1.398456 2.285241 0.000000 4 O 2.220378 1.219853 3.404154 0.000000 5 O 2.220396 3.404170 1.219853 4.419786 0.000000 6 C 3.493920 3.504676 2.527750 4.643031 3.187405 7 H 4.065019 4.370783 2.846416 5.549883 3.085940 8 C 2.400512 2.413289 1.511385 3.624359 2.507982 9 H 3.141535 3.175030 2.159572 4.340373 2.891707 10 C 2.400525 1.511393 2.413298 2.508008 3.624364 11 H 3.141525 2.159558 3.175025 2.891692 4.340379 12 C 3.493990 2.527827 3.504702 3.187564 4.643024 13 H 4.065154 2.846554 4.370847 3.086203 5.549929 14 C 3.441390 3.452468 2.904039 4.381691 3.529367 15 H 2.990734 3.407071 2.517051 4.298947 2.878030 16 H 4.531386 4.549048 3.928154 5.422337 4.384206 17 C 3.441472 2.904083 3.452543 3.529476 4.381727 18 H 4.531488 3.928232 4.549111 4.384388 5.422351 19 H 2.990915 2.517124 3.407257 2.878130 4.299124 20 C 4.591845 3.803652 4.187926 4.601715 5.207181 21 C 4.591827 4.187969 3.803589 5.207287 4.601561 22 H 5.557660 5.233431 4.623213 6.275645 5.267867 23 H 5.557691 4.623294 5.233387 5.268060 6.275538 6 7 8 9 10 6 C 0.000000 7 H 1.118133 0.000000 8 C 1.536725 2.192240 0.000000 9 H 2.190361 2.508412 1.119998 0.000000 10 C 2.521097 3.501830 1.548935 2.219479 0.000000 11 H 3.303144 4.207629 2.219480 2.370463 1.120000 12 C 2.578778 3.696608 2.521078 3.303083 1.536725 13 H 3.696607 4.814174 3.501816 4.207561 2.192242 14 C 1.535828 2.198754 2.489861 3.474194 2.926133 15 H 2.181103 2.534661 2.732972 3.746250 3.323084 16 H 2.175941 2.512262 3.466057 4.333048 3.947285 17 C 2.508547 3.489806 2.926168 3.960588 2.489856 18 H 3.267127 4.171268 3.947291 4.922885 3.466055 19 H 3.272264 4.187246 3.323186 4.416376 2.732982 20 C 2.392846 3.357833 2.836894 3.279826 2.442627 21 C 1.503281 2.191984 2.442601 2.751650 2.836955 22 H 2.254220 2.476324 3.279853 3.315622 3.851510 23 H 3.445005 4.336088 3.851440 4.151058 3.279875 11 12 13 14 15 11 H 0.000000 12 C 2.190352 0.000000 13 H 2.508374 1.118132 0.000000 14 C 3.960580 2.508539 3.489802 0.000000 15 H 4.416292 3.272220 4.187208 1.120885 0.000000 16 H 4.922920 3.267158 4.171302 1.119103 1.806911 17 C 3.474184 1.535826 2.198755 1.525538 2.185511 18 H 4.333039 2.175941 2.512278 2.183128 2.929087 19 H 3.746232 2.181102 2.534653 2.185512 2.307433 20 C 2.751711 1.503288 2.191980 2.839557 3.856780 21 C 3.279948 2.392864 3.357840 2.452091 3.431271 22 H 4.151207 3.445022 4.336092 3.286452 4.232532 23 H 3.315675 2.254221 2.476309 3.849099 4.897623 16 17 18 19 20 16 H 0.000000 17 C 2.183127 0.000000 18 H 2.303223 1.119103 0.000000 19 H 2.929057 1.120885 1.806913 0.000000 20 C 3.254828 2.452082 2.738257 3.431267 0.000000 21 C 2.738295 2.839549 3.254765 3.856795 1.344006 22 H 3.298524 3.849084 4.115971 4.897631 2.175338 23 H 4.116053 3.286439 3.298484 4.232514 1.093182 21 22 23 21 C 0.000000 22 H 1.093182 0.000000 23 H 2.175333 2.631714 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): 1.2962544 0.9132567 0.6796991 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 476.0975061748 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= -0.000889 0.000000 0.000276 Rot= 1.000000 0.000000 0.000136 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159743870079 A.U. after 11 cycles NFock= 10 Conv=0.99D-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 8 0.000693007 0.000000021 -0.001112450 2 6 0.000293373 0.000019468 0.000020476 3 6 0.000294710 -0.000017824 0.000021810 4 8 0.000575636 0.000094426 -0.000203011 5 8 0.000581729 -0.000095708 -0.000203466 6 6 -0.000196549 -0.000006255 0.000188357 7 1 -0.000016106 -0.000001810 0.000013695 8 6 0.000011132 -0.000001159 0.000491003 9 1 -0.000001985 -0.000007543 0.000036527 10 6 0.000011171 0.000003890 0.000489788 11 1 -0.000002051 0.000007945 0.000036397 12 6 -0.000194154 0.000006074 0.000188718 13 1 -0.000015636 0.000001797 0.000013809 14 6 -0.000802164 0.000011475 0.000196663 15 1 -0.000104431 -0.000004708 0.000047143 16 1 -0.000069478 -0.000005293 -0.000027753 17 6 -0.000800749 -0.000011077 0.000196769 18 1 -0.000069240 0.000005229 -0.000027802 19 1 -0.000104353 0.000004910 0.000047141 20 6 -0.000044782 -0.000002392 -0.000178548 21 6 -0.000045710 -0.000001042 -0.000178928 22 1 0.000003227 0.000000567 -0.000028205 23 1 0.000003402 -0.000000992 -0.000028133 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112450 RMS 0.000262778 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 = 0.015400613 at pt 73 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26273 NET REACTION COORDINATE UP TO THIS POINT = 5.55143 # 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 8 0 2.065616 0.000265 0.170675 2 6 0 1.339042 -1.142648 -0.177994 3 6 0 1.338748 1.142993 -0.177979 4 8 0 1.872179 -2.208895 0.080831 5 8 0 1.871589 2.209382 0.080874 6 6 0 -1.188601 1.289256 -0.035718 7 1 0 -1.216215 2.406955 -0.050386 8 6 0 0.024197 0.774580 -0.826160 9 1 0 0.001123 1.183434 -1.869110 10 6 0 0.024395 -0.774566 -0.826176 11 1 0 0.001449 -1.183403 -1.869136 12 6 0 -1.188302 -1.289560 -0.035787 13 1 0 -1.215665 -2.407265 -0.050520 14 6 0 -1.089499 0.762567 1.403221 15 1 0 -0.152450 1.153542 1.877841 16 1 0 -1.955893 1.151367 1.995399 17 6 0 -1.089352 -0.762929 1.403183 18 1 0 -1.955693 -1.151925 1.995309 19 1 0 -0.152244 -1.153749 1.877816 20 6 0 -2.409034 -0.672290 -0.660536 21 6 0 -2.409195 0.671743 -0.660490 22 1 0 -3.201008 1.315652 -1.052208 23 1 0 -3.200694 -1.316361 -1.052298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.398474 0.000000 3 C 1.398472 2.285642 0.000000 4 O 2.219432 1.219881 3.403923 0.000000 5 O 2.219439 3.403928 1.219881 4.418277 0.000000 6 C 3.506283 3.510467 2.535572 4.649626 3.197654 7 H 4.075713 4.375535 2.853369 5.555310 3.096902 8 C 2.400132 2.413442 1.511262 3.624748 2.508830 9 H 3.134126 3.171839 2.156572 4.337168 2.890269 10 C 2.400137 1.511265 2.413445 2.508839 3.624750 11 H 3.134116 2.156566 3.171829 2.890266 4.337160 12 C 3.506316 2.535600 3.510487 3.197706 4.649639 13 H 4.075773 2.853424 4.375569 3.096996 5.555343 14 C 3.472034 3.468126 2.922551 4.398846 3.551045 15 H 3.027255 3.423959 2.539720 4.316753 2.905274 16 H 4.563681 4.565384 3.946936 5.441605 4.408449 17 C 3.472083 2.922567 3.468181 3.551070 4.398898 18 H 4.563743 3.946974 4.565433 4.408516 5.441648 19 H 3.027371 2.539765 3.424087 2.905302 4.316891 20 C 4.600623 3.808169 4.192134 4.608641 5.213201 21 C 4.600614 4.192147 3.808146 5.213233 4.608587 22 H 5.564442 5.236367 4.626389 6.280401 5.273886 23 H 5.564457 4.626422 5.236353 5.273959 6.280366 6 7 8 9 10 6 C 0.000000 7 H 1.118137 0.000000 8 C 1.536414 2.192053 0.000000 9 H 2.188142 2.507323 1.120464 0.000000 10 C 2.521020 3.501862 1.549146 2.218562 0.000000 11 H 3.300255 4.204906 2.218562 2.366837 1.120464 12 C 2.578816 3.696650 2.521015 3.300228 1.536414 13 H 3.696650 4.814221 3.501858 4.204874 2.192053 14 C 1.535502 2.198419 2.492108 3.474872 2.928096 15 H 2.180306 2.533910 2.736135 3.750215 3.325745 16 H 2.175589 2.511746 3.467552 4.331901 3.948676 17 C 2.508335 3.489574 2.928121 3.960475 2.492109 18 H 3.266935 4.171011 3.948680 4.921053 3.467553 19 H 3.271684 4.186718 3.325818 4.418755 2.736156 20 C 2.393224 3.358103 2.835750 3.273106 2.441203 21 C 1.503833 2.192349 2.441192 2.744489 2.835775 22 H 2.254713 2.476690 3.278079 3.307333 3.850107 23 H 3.445460 4.336481 3.850077 4.143403 3.278089 11 12 13 14 15 11 H 0.000000 12 C 2.188138 0.000000 13 H 2.507304 1.118137 0.000000 14 C 3.960466 2.508332 3.489572 0.000000 15 H 4.418692 3.271652 4.186687 1.120798 0.000000 16 H 4.921075 3.266961 4.171041 1.119142 1.807272 17 C 3.474870 1.535502 2.198420 1.525495 2.185394 18 H 4.331897 2.175588 2.511759 2.183149 2.929278 19 H 3.750220 2.180306 2.533899 2.185395 2.307291 20 C 2.744519 1.503835 2.192347 2.838852 3.856059 21 C 3.273164 2.393229 3.358105 2.451276 3.430475 22 H 4.143475 3.445465 4.336483 3.285347 4.231451 23 H 3.307359 2.254714 2.476686 3.848202 4.896726 16 17 18 19 20 16 H 0.000000 17 C 2.183149 0.000000 18 H 2.303292 1.119142 0.000000 19 H 2.929254 1.120797 1.807273 0.000000 20 C 3.253468 2.451267 2.736618 3.430471 0.000000 21 C 2.736653 2.838841 3.253414 3.856066 1.344033 22 H 3.296242 3.848186 4.114257 4.896727 2.175442 23 H 4.114325 3.285337 3.296206 4.231436 1.093174 21 22 23 21 C 0.000000 22 H 1.093174 0.000000 23 H 2.175440 2.632013 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): 1.2964320 0.9082646 0.6770606 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 475.7429579393 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= -0.000801 0.000000 0.000273 Rot= 1.000000 0.000000 0.000168 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159865360135 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.24D-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 8 0.000251009 -0.000000002 -0.000567643 2 6 0.000163817 0.000027831 0.000007026 3 6 0.000164520 -0.000027148 0.000007564 4 8 0.000239432 0.000035133 -0.000144015 5 8 0.000241357 -0.000035825 -0.000144224 6 6 -0.000101891 -0.000011405 0.000130704 7 1 -0.000007677 -0.000001980 0.000010875 8 6 0.000014503 -0.000005884 0.000266837 9 1 -0.000001838 -0.000003456 0.000020228 10 6 0.000014489 0.000006809 0.000266312 11 1 -0.000001862 0.000003610 0.000020205 12 6 -0.000101004 0.000011381 0.000130851 13 1 -0.000007522 0.000001980 0.000010936 14 6 -0.000398776 0.000009239 0.000119687 15 1 -0.000063495 -0.000004586 0.000027231 16 1 -0.000025180 -0.000005295 -0.000018512 17 6 -0.000397793 -0.000009057 0.000119683 18 1 -0.000025104 0.000005177 -0.000018409 19 1 -0.000063277 0.000004662 0.000027194 20 6 0.000034815 -0.000007823 -0.000116786 21 6 0.000034577 0.000006772 -0.000117003 22 1 0.000018427 -0.000004360 -0.000019390 23 1 0.000018472 0.000004226 -0.000019350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567643 RMS 0.000131227 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 = 0.028354268 at pt 196 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26491 NET REACTION COORDINATE UP TO THIS POINT = 5.81634 # 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 8 0 2.075742 0.000263 0.157322 2 6 0 1.343127 -1.142823 -0.178117 3 6 0 1.342841 1.143173 -0.178086 4 8 0 1.879704 -2.208505 0.075961 5 8 0 1.879154 2.208983 0.076013 6 6 0 -1.191786 1.289289 -0.031030 7 1 0 -1.219389 2.406995 -0.045522 8 6 0 0.023872 0.774668 -0.816541 9 1 0 -0.000672 1.181656 -1.860698 10 6 0 0.024069 -0.774631 -0.816570 11 1 0 -0.000361 -1.181586 -1.860742 12 6 0 -1.191464 -1.289592 -0.031090 13 1 0 -1.218788 -2.407305 -0.045635 14 6 0 -1.104717 0.762531 1.408307 15 1 0 -0.171537 1.153510 1.890290 16 1 0 -1.976165 1.151342 1.993118 17 6 0 -1.104533 -0.762881 1.408272 18 1 0 -1.975894 -1.151928 1.993058 19 1 0 -0.171264 -1.153657 1.890246 20 6 0 -2.407893 -0.672322 -0.665427 21 6 0 -2.408062 0.671745 -0.665394 22 1 0 -3.196470 1.315771 -1.063688 23 1 0 -3.196139 -1.316527 -1.063754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.398531 0.000000 3 C 1.398531 2.285996 0.000000 4 O 2.218942 1.219898 3.403896 0.000000 5 O 2.218942 3.403896 1.219898 4.417488 0.000000 6 C 3.517642 3.516046 2.543090 4.656185 3.207486 7 H 4.085511 4.380100 2.860042 5.560754 3.107242 8 C 2.399643 2.413460 1.510993 3.624913 2.509181 9 H 3.127234 3.168608 2.153529 4.333550 2.887906 10 C 2.399643 1.510993 2.413460 2.509181 3.624914 11 H 3.127228 2.153529 3.168600 2.887911 4.333539 12 C 3.517650 2.543090 3.516056 3.207481 4.656200 13 H 4.085524 2.860048 4.380111 3.107244 5.560770 14 C 3.501619 3.484114 2.941440 4.416896 3.573614 15 H 3.063238 3.441752 2.563519 4.336188 2.934444 16 H 4.594898 4.582047 3.966106 5.461849 4.433665 17 C 3.501631 2.941433 3.484137 3.573591 4.416931 18 H 4.594913 3.966104 4.582068 4.433650 5.461884 19 H 3.063266 2.563518 3.441793 2.934417 4.336243 20 C 4.607849 3.811692 4.195417 4.614435 5.218279 21 C 4.607847 4.195416 3.811691 5.218275 4.614435 22 H 5.569349 5.238020 4.628112 6.283858 5.278135 23 H 5.569353 4.628116 5.238021 5.278140 6.283860 6 7 8 9 10 6 C 0.000000 7 H 1.118141 0.000000 8 C 1.536126 2.191953 0.000000 9 H 2.185868 2.506310 1.120939 0.000000 10 C 2.520940 3.501921 1.549299 2.217628 0.000000 11 H 3.297357 4.202258 2.217628 2.363242 1.120940 12 C 2.578881 3.696721 2.520941 3.297350 1.536126 13 H 3.696721 4.814300 3.501921 4.202249 2.191953 14 C 1.535170 2.197961 2.494756 3.475769 2.930376 15 H 2.179637 2.533098 2.740190 3.754983 3.329126 16 H 2.175192 2.511061 3.469325 4.330749 3.950273 17 C 2.508108 3.489244 2.930383 3.960542 2.494755 18 H 3.266695 4.170616 3.950275 4.919202 3.469324 19 H 3.271200 4.186169 3.329146 4.421806 2.740195 20 C 2.393595 3.358425 2.833742 3.265060 2.438801 21 C 1.504363 2.192779 2.438799 2.735742 2.833746 22 H 2.255181 2.477152 3.274824 3.296412 3.847430 23 H 3.445900 4.336929 3.847425 4.133648 3.274827 11 12 13 14 15 11 H 0.000000 12 C 2.185868 0.000000 13 H 2.506305 1.118141 0.000000 14 C 3.960540 2.508107 3.489243 0.000000 15 H 4.421789 3.271193 4.186161 1.120712 0.000000 16 H 4.919207 3.266702 4.170624 1.119197 1.807557 17 C 3.475768 1.535170 2.197961 1.525412 2.185263 18 H 4.330749 2.175191 2.511065 2.183125 2.929387 19 H 3.754983 2.179637 2.533095 2.185263 2.307167 20 C 2.735752 1.504363 2.192779 2.838564 3.855729 21 C 3.265075 2.393595 3.358425 2.450957 3.430111 22 H 4.133667 3.445900 4.336929 3.285159 4.231139 23 H 3.296422 2.255181 2.477151 3.848066 4.896496 16 17 18 19 20 16 H 0.000000 17 C 2.183125 0.000000 18 H 2.303270 1.119197 0.000000 19 H 2.929381 1.120712 1.807556 0.000000 20 C 3.252692 2.450955 2.735724 3.430110 0.000000 21 C 2.735733 2.838561 3.252678 3.855730 1.344067 22 H 3.295489 3.848062 4.113762 4.896496 2.175541 23 H 4.113779 3.285156 3.295480 4.231135 1.093158 21 22 23 21 C 0.000000 22 H 1.093158 0.000000 23 H 2.175541 2.632298 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): 1.2962182 0.9035569 0.6745889 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 475.3994720894 Hartrees. Integral buffers will 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\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Exo_IRC_2.chk" B after Tr= -0.000784 0.000000 0.000285 Rot= 1.000000 0.000000 0.000180 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909110006 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=5.61D-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 8 -0.000094308 0.000000031 -0.000073338 2 6 0.000058682 0.000017261 0.000008040 3 6 0.000058923 -0.000017096 0.000008123 4 8 -0.000000879 0.000025451 -0.000024494 5 8 -0.000001010 -0.000025711 -0.000024401 6 6 -0.000025104 -0.000014785 0.000020451 7 1 -0.000000970 -0.000002442 0.000001322 8 6 0.000023955 -0.000006546 0.000035138 9 1 0.000002038 0.000000118 0.000003316 10 6 0.000023961 0.000006546 0.000035098 11 1 0.000002038 -0.000000100 0.000003343 12 6 -0.000025037 0.000014805 0.000020468 13 1 -0.000000970 0.000002445 0.000001350 14 6 -0.000032515 0.000011272 -0.000002997 15 1 -0.000027691 -0.000005081 0.000001434 16 1 0.000017420 -0.000005892 -0.000015691 17 6 -0.000032415 -0.000011093 -0.000002990 18 1 0.000017258 0.000005822 -0.000015554 19 1 -0.000027510 0.000005032 0.000001476 20 6 0.000015825 -0.000010960 0.000003349 21 6 0.000015872 0.000010946 0.000003335 22 1 0.000016234 -0.000008019 0.000006614 23 1 0.000016204 0.000007996 0.000006607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094308 RMS 0.000023255 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 = 0.130979061 at pt 415 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26481 NET REACTION COORDINATE UP TO THIS POINT = 6.08115 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000238 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 -6.08115 2 -0.10945 -5.81634 3 -0.10932 -5.55143 4 -0.10911 -5.28870 5 -0.10875 -5.02700 6 -0.10812 -4.76512 7 -0.10699 -4.50521 8 -0.10481 -4.24346 9 -0.10100 -3.97912 10 -0.09549 -3.71406 11 -0.08856 -3.44882 12 -0.08059 -3.18353 13 -0.07195 -2.91823 14 -0.06297 -2.65292 15 -0.05393 -2.38761 16 -0.04505 -2.12231 17 -0.03649 -1.85701 18 -0.02839 -1.59172 19 -0.02087 -1.32644 20 -0.01409 -1.06117 21 -0.00828 -0.79589 22 -0.00377 -0.53062 23 -0.00093 -0.26536 24 0.00000 0.00000 25 -0.00079 0.26530 26 -0.00277 0.53051 27 -0.00537 0.79572 28 -0.00817 1.06093 29 -0.01094 1.32614 30 -0.01357 1.59137 31 -0.01599 1.85662 32 -0.01821 2.12190 33 -0.02022 2.38719 34 -0.02204 2.65249 35 -0.02369 2.91779 36 -0.02518 3.18309 37 -0.02654 3.44839 38 -0.02778 3.71369 39 -0.02892 3.97899 40 -0.02997 4.24429 41 -0.03093 4.50959 42 -0.03182 4.77489 43 -0.03265 5.04020 44 -0.03341 5.30551 45 -0.03413 5.57081 46 -0.03479 5.83612 47 -0.03540 6.10142 48 -0.03598 6.36672 49 -0.03652 6.63202 50 -0.03702 6.89732 51 -0.03750 7.16262 52 -0.03794 7.42792 53 -0.03837 7.69322 54 -0.03877 7.95852 55 -0.03915 8.22383 56 -0.03951 8.48913 57 -0.03986 8.75444 58 -0.04019 9.01975 59 -0.04050 9.28506 60 -0.04080 9.55038 61 -0.04109 9.81569 62 -0.04136 10.08101 63 -0.04162 10.34633 64 -0.04186 10.61164 65 -0.04210 10.87696 66 -0.04232 11.14228 67 -0.04252 11.40760 68 -0.04272 11.67292 69 -0.04290 11.93824 70 -0.04307 12.20356 71 -0.04323 12.46888 72 -0.04338 12.73420 73 -0.04352 12.99952 74 -0.04365 13.26484 75 -0.04377 13.53016 76 -0.04388 13.79548 77 -0.04399 14.06080 78 -0.04409 14.32612 79 -0.04418 14.59144 80 -0.04426 14.85676 81 -0.04434 15.12209 82 -0.04442 15.38741 83 -0.04449 15.65274 84 -0.04456 15.91806 85 -0.04462 16.18339 86 -0.04467 16.44871 87 -0.04473 16.71404 88 -0.04478 16.97936 89 -0.04483 17.24469 90 -0.04487 17.51001 91 -0.04491 17.77533 92 -0.04495 18.04066 -------------------------------------------------------------------------- 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 8 0 2.075742 0.000263 0.157322 2 6 0 1.343127 -1.142823 -0.178117 3 6 0 1.342841 1.143173 -0.178086 4 8 0 1.879704 -2.208505 0.075961 5 8 0 1.879154 2.208983 0.076013 6 6 0 -1.191786 1.289289 -0.031030 7 1 0 -1.219389 2.406995 -0.045522 8 6 0 0.023872 0.774668 -0.816541 9 1 0 -0.000672 1.181656 -1.860698 10 6 0 0.024069 -0.774631 -0.816570 11 1 0 -0.000361 -1.181586 -1.860742 12 6 0 -1.191464 -1.289592 -0.031090 13 1 0 -1.218788 -2.407305 -0.045635 14 6 0 -1.104717 0.762531 1.408307 15 1 0 -0.171537 1.153510 1.890290 16 1 0 -1.976165 1.151342 1.993118 17 6 0 -1.104533 -0.762881 1.408272 18 1 0 -1.975894 -1.151928 1.993058 19 1 0 -0.171264 -1.153657 1.890246 20 6 0 -2.407893 -0.672322 -0.665427 21 6 0 -2.408062 0.671745 -0.665394 22 1 0 -3.196470 1.315771 -1.063688 23 1 0 -3.196139 -1.316527 -1.063754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.398531 0.000000 3 C 1.398531 2.285996 0.000000 4 O 2.218942 1.219898 3.403896 0.000000 5 O 2.218942 3.403896 1.219898 4.417488 0.000000 6 C 3.517642 3.516046 2.543090 4.656185 3.207486 7 H 4.085511 4.380100 2.860042 5.560754 3.107242 8 C 2.399643 2.413460 1.510993 3.624913 2.509181 9 H 3.127234 3.168608 2.153529 4.333550 2.887906 10 C 2.399643 1.510993 2.413460 2.509181 3.624914 11 H 3.127228 2.153529 3.168600 2.887911 4.333539 12 C 3.517650 2.543090 3.516056 3.207481 4.656200 13 H 4.085524 2.860048 4.380111 3.107244 5.560770 14 C 3.501619 3.484114 2.941440 4.416896 3.573614 15 H 3.063238 3.441752 2.563519 4.336188 2.934444 16 H 4.594898 4.582047 3.966106 5.461849 4.433665 17 C 3.501631 2.941433 3.484137 3.573591 4.416931 18 H 4.594913 3.966104 4.582068 4.433650 5.461884 19 H 3.063266 2.563518 3.441793 2.934417 4.336243 20 C 4.607849 3.811692 4.195417 4.614435 5.218279 21 C 4.607847 4.195416 3.811691 5.218275 4.614435 22 H 5.569349 5.238020 4.628112 6.283858 5.278135 23 H 5.569353 4.628116 5.238021 5.278140 6.283860 6 7 8 9 10 6 C 0.000000 7 H 1.118141 0.000000 8 C 1.536126 2.191953 0.000000 9 H 2.185868 2.506310 1.120939 0.000000 10 C 2.520940 3.501921 1.549299 2.217628 0.000000 11 H 3.297357 4.202258 2.217628 2.363242 1.120940 12 C 2.578881 3.696721 2.520941 3.297350 1.536126 13 H 3.696721 4.814300 3.501921 4.202249 2.191953 14 C 1.535170 2.197961 2.494756 3.475769 2.930376 15 H 2.179637 2.533098 2.740190 3.754983 3.329126 16 H 2.175192 2.511061 3.469325 4.330749 3.950273 17 C 2.508108 3.489244 2.930383 3.960542 2.494755 18 H 3.266695 4.170616 3.950275 4.919202 3.469324 19 H 3.271200 4.186169 3.329146 4.421806 2.740195 20 C 2.393595 3.358425 2.833742 3.265060 2.438801 21 C 1.504363 2.192779 2.438799 2.735742 2.833746 22 H 2.255181 2.477152 3.274824 3.296412 3.847430 23 H 3.445900 4.336929 3.847425 4.133648 3.274827 11 12 13 14 15 11 H 0.000000 12 C 2.185868 0.000000 13 H 2.506305 1.118141 0.000000 14 C 3.960540 2.508107 3.489243 0.000000 15 H 4.421789 3.271193 4.186161 1.120712 0.000000 16 H 4.919207 3.266702 4.170624 1.119197 1.807557 17 C 3.475768 1.535170 2.197961 1.525412 2.185263 18 H 4.330749 2.175191 2.511065 2.183125 2.929387 19 H 3.754983 2.179637 2.533095 2.185263 2.307167 20 C 2.735752 1.504363 2.192779 2.838564 3.855729 21 C 3.265075 2.393595 3.358425 2.450957 3.430111 22 H 4.133667 3.445900 4.336929 3.285159 4.231139 23 H 3.296422 2.255181 2.477151 3.848066 4.896496 16 17 18 19 20 16 H 0.000000 17 C 2.183125 0.000000 18 H 2.303270 1.119197 0.000000 19 H 2.929381 1.120712 1.807556 0.000000 20 C 3.252692 2.450955 2.735724 3.430110 0.000000 21 C 2.735733 2.838561 3.252678 3.855730 1.344067 22 H 3.295489 3.848062 4.113762 4.896496 2.175541 23 H 4.113779 3.285156 3.295480 4.231135 1.093158 21 22 23 21 C 0.000000 22 H 1.093158 0.000000 23 H 2.175541 2.632298 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): 1.2962182 0.9035569 0.6745889 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59343 -1.48284 -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 -0.58573 -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 O 6.249332 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.694827 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.694827 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.254972 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.254972 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.067024 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877478 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.136844 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857610 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.136844 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857610 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.067024 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.877478 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.164540 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.902743 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.901331 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.164540 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901331 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.902742 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.163524 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.163524 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.854440 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.854440 Mulliken charges: 1 1 O -0.249332 2 C 0.305173 3 C 0.305173 4 O -0.254972 5 O -0.254972 6 C -0.067024 7 H 0.122522 8 C -0.136844 9 H 0.142390 10 C -0.136844 11 H 0.142390 12 C -0.067024 13 H 0.122522 14 C -0.164540 15 H 0.097257 16 H 0.098669 17 C -0.164540 18 H 0.098669 19 H 0.097258 20 C -0.163524 21 C -0.163524 22 H 0.145560 23 H 0.145560 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.249332 2 C 0.305173 3 C 0.305173 4 O -0.254972 5 O -0.254972 6 C 0.055497 8 C 0.005546 10 C 0.005546 12 C 0.055497 14 C 0.031386 17 C 0.031386 20 C -0.017964 21 C -0.017964 APT charges: 1 1 O -0.249332 2 C 0.305173 3 C 0.305173 4 O -0.254972 5 O -0.254972 6 C -0.067024 7 H 0.122522 8 C -0.136844 9 H 0.142390 10 C -0.136844 11 H 0.142390 12 C -0.067024 13 H 0.122522 14 C -0.164540 15 H 0.097257 16 H 0.098669 17 C -0.164540 18 H 0.098669 19 H 0.097258 20 C -0.163524 21 C -0.163524 22 H 0.145560 23 H 0.145560 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.249332 2 C 0.305173 3 C 0.305173 4 O -0.254972 5 O -0.254972 6 C 0.055497 8 C 0.005546 10 C 0.005546 12 C 0.055497 14 C 0.031386 17 C 0.031386 20 C -0.017964 21 C -0.017964 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9772 Y= -0.0006 Z= -1.6902 Tot= 5.2563 N-N= 4.753994720894D+02 E-N=-8.524098193957D+02 KE=-4.740268849533D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.165 -0.005 94.382 9.025 0.002 39.462 This type of calculation cannot be archived. GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 4 minutes 23.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 02 20:43:41 2015.