Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6140. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_ IRC.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # irc=(maxpoints=100,recorrect=never,calcall) am1 geom=connectivity ------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.30154 1.35715 0.29993 H 1.14977 2.44411 0.19658 C 0.84404 0.69558 1.43738 H 0.34566 1.24907 2.24772 C 0.84565 -0.70171 1.43443 H 0.34859 -1.2598 2.24243 C 1.30434 -1.35729 0.2941 H 1.15575 -2.44429 0.18648 C 2.40184 -0.75854 -0.51751 H 3.37688 -1.12771 -0.0919 H 2.35185 -1.1381 -1.57264 C 2.40149 0.7644 -0.51262 H 2.35458 1.15102 -1.5653 H 3.37509 1.13126 -0.08166 H 0.1431 1.34972 -1.80208 C -0.27745 0.70467 -1.02654 C -0.27683 -0.70378 -1.02729 H 0.14228 -1.34806 -1.80432 C -1.46582 -1.13967 -0.2435 O -1.94731 -2.21986 0.05839 O -2.15423 -0.00048 0.21845 C -1.4671 1.1395 -0.24352 O -1.95018 2.21921 0.0576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301540 1.357152 0.299930 2 1 0 1.149769 2.444106 0.196576 3 6 0 0.844045 0.695578 1.437382 4 1 0 0.345662 1.249073 2.247719 5 6 0 0.845647 -0.701714 1.434431 6 1 0 0.348589 -1.259802 2.242429 7 6 0 1.304341 -1.357291 0.294105 8 1 0 1.155751 -2.444288 0.186483 9 6 0 2.401836 -0.758535 -0.517508 10 1 0 3.376876 -1.127706 -0.091900 11 1 0 2.351851 -1.138104 -1.572637 12 6 0 2.401490 0.764402 -0.512620 13 1 0 2.354583 1.151022 -1.565297 14 1 0 3.375089 1.131256 -0.081664 15 1 0 0.143099 1.349718 -1.802077 16 6 0 -0.277451 0.704669 -1.026541 17 6 0 -0.276828 -0.703785 -1.027294 18 1 0 0.142276 -1.348060 -1.804324 19 6 0 -1.465822 -1.139668 -0.243495 20 8 0 -1.947310 -2.219861 0.058392 21 8 0 -2.154225 -0.000479 0.218452 22 6 0 -1.467105 1.139501 -0.243525 23 8 0 -1.950177 2.219207 0.057595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102354 0.000000 3 C 1.393119 2.165737 0.000000 4 H 2.172387 2.506367 1.100631 0.000000 5 C 2.394548 3.394253 1.397295 2.171864 0.000000 6 H 3.395566 4.306546 2.171885 2.508882 1.100632 7 C 2.714451 3.805788 2.394415 3.395410 1.393028 8 H 3.805926 4.888408 3.394211 4.306491 2.165665 9 C 2.520911 3.512050 2.891842 3.988085 2.497002 10 H 3.261146 4.219131 3.475385 4.506790 2.986349 11 H 3.291803 4.172211 3.833547 4.931382 3.391393 12 C 1.490463 2.211598 2.496573 3.475745 2.891565 13 H 2.151850 2.495564 3.391937 4.310970 3.835086 14 H 2.120436 2.598661 2.983873 3.823262 3.472233 15 H 2.400098 2.491120 3.378360 4.056107 3.895757 16 C 2.162977 2.560978 2.707167 3.377192 3.048876 17 C 2.915516 3.666368 3.047819 3.863530 2.705558 18 H 3.618004 4.404448 3.895843 4.817211 3.376688 19 C 3.766658 4.458521 3.395432 3.897911 2.889658 20 O 4.838222 5.600320 4.265332 4.699402 3.463937 21 O 3.713773 4.110091 3.310575 3.453801 3.312034 22 C 2.829860 2.956976 2.892045 3.082925 3.399180 23 O 3.372762 3.111199 3.468851 3.317932 4.271309 6 7 8 9 10 6 H 0.000000 7 C 2.172311 0.000000 8 H 2.506279 1.102372 0.000000 9 C 3.476254 1.490543 2.211355 0.000000 10 H 3.825842 2.120639 2.596975 1.126114 0.000000 11 H 4.310755 2.151754 2.496253 1.122439 1.800935 12 C 3.987744 2.521135 3.512307 1.522946 2.169898 13 H 4.933037 3.294240 4.175186 2.178647 2.899755 14 H 4.503140 3.259151 4.216857 2.169907 2.258987 15 H 4.817660 3.615295 4.401626 3.346153 4.418105 16 C 3.864873 2.915108 3.666255 3.094941 4.193478 17 C 3.375114 2.161773 2.560252 2.727292 3.795290 18 H 4.052970 2.398725 2.488405 2.666279 3.666550 19 C 3.079990 2.830226 2.959655 3.896039 4.845085 20 O 3.311025 3.372362 3.113802 4.624089 5.437127 21 O 3.456365 3.715958 4.114508 4.676963 5.653321 22 C 3.902995 3.768810 4.461819 4.318137 5.350455 23 O 4.707582 4.841401 5.604604 5.304499 6.292986 11 12 13 14 15 11 H 0.000000 12 C 2.178447 0.000000 13 H 2.289139 1.122410 0.000000 14 H 2.901726 1.126144 1.800830 0.000000 15 H 3.334739 2.665638 2.232982 3.667875 0.000000 16 C 3.256879 2.728444 2.723434 3.796817 1.092888 17 C 2.719557 3.097394 3.264059 4.195008 2.234614 18 H 2.231588 3.351872 3.346169 4.423308 2.697779 19 C 4.042431 4.319029 4.646495 5.349552 3.348857 20 O 4.723690 5.305086 5.701359 6.291068 4.535752 21 O 4.980654 4.676970 4.983680 5.651921 3.344139 22 C 4.640953 3.896041 4.043824 4.844905 2.250784 23 O 5.695317 4.623700 4.722897 5.437047 2.931926 16 17 18 19 20 16 C 0.000000 17 C 1.408455 0.000000 18 H 2.234908 1.092938 0.000000 19 C 2.329585 1.489309 2.250687 0.000000 20 O 3.538133 2.503540 2.931913 1.220567 0.000000 21 O 2.359984 2.360327 3.343877 1.408917 2.234746 22 C 1.489117 2.329969 3.348755 2.279170 3.406914 23 O 2.503435 3.538497 4.535471 3.406948 4.439069 21 22 23 21 O 0.000000 22 C 1.408940 0.000000 23 O 2.234841 1.220572 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): 1.2578093 0.8584842 0.6511889 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 468.6525397830 Hartrees. Integral buffers will 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) = -0.515043589573E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.14D-04 Max=7.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.93D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.83D-05 Max=4.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.45D-06 Max=8.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.45D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.11D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=7.89D-08 Max=1.32D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=2.11D-08 Max=2.69D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.84D-09 Max=3.64D-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 -- -1.55283 -1.45883 -1.44115 -1.36647 -1.22988 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89295 -0.87033 Alpha occ. eigenvalues -- -0.83220 -0.81051 -0.68081 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64369 -0.62923 -0.60027 -0.58564 -0.57160 Alpha occ. eigenvalues -- -0.55237 -0.54619 -0.54054 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48000 -0.47291 -0.45832 -0.45297 -0.44566 Alpha occ. eigenvalues -- -0.42902 -0.42334 -0.36845 -0.34504 Alpha virt. eigenvalues -- -0.03569 -0.02015 0.02870 0.05602 0.06851 Alpha virt. eigenvalues -- 0.06914 0.09388 0.10660 0.11414 0.11630 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14625 0.15076 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18342 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083477 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861232 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150510 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847269 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150242 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847236 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.083492 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861300 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140013 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900623 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909921 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140033 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909864 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900630 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826723 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.207145 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206633 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826687 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678954 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.265290 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258631 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.678794 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265303 Mulliken charges: 1 1 C -0.083477 2 H 0.138768 3 C -0.150510 4 H 0.152731 5 C -0.150242 6 H 0.152764 7 C -0.083492 8 H 0.138700 9 C -0.140013 10 H 0.099377 11 H 0.090079 12 C -0.140033 13 H 0.090136 14 H 0.099370 15 H 0.173277 16 C -0.207145 17 C -0.206633 18 H 0.173313 19 C 0.321046 20 O -0.265290 21 O -0.258631 22 C 0.321206 23 O -0.265303 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055291 3 C 0.002221 5 C 0.002521 7 C 0.055209 9 C 0.049444 12 C 0.049474 16 C -0.033868 17 C -0.033319 19 C 0.321046 20 O -0.265290 21 O -0.258631 22 C 0.321206 23 O -0.265303 APT charges: 1 1 C -0.083477 2 H 0.138768 3 C -0.150510 4 H 0.152731 5 C -0.150242 6 H 0.152764 7 C -0.083492 8 H 0.138700 9 C -0.140013 10 H 0.099377 11 H 0.090079 12 C -0.140033 13 H 0.090136 14 H 0.099370 15 H 0.173277 16 C -0.207145 17 C -0.206633 18 H 0.173313 19 C 0.321046 20 O -0.265290 21 O -0.258631 22 C 0.321206 23 O -0.265303 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055291 3 C 0.002221 5 C 0.002521 7 C 0.055209 9 C 0.049444 12 C 0.049474 16 C -0.033868 17 C -0.033319 19 C 0.321046 20 O -0.265290 21 O -0.258631 22 C 0.321206 23 O -0.265303 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8555 Y= 0.0002 Z= -1.9287 Tot= 6.1650 N-N= 4.686525397830D+02 E-N=-8.395074637112D+02 KE=-4.711773912623D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.305 -0.072 116.023 0.791 -0.012 72.241 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042932 -0.000027345 0.000111932 2 1 0.000012272 0.000002809 0.000001647 3 6 0.000013509 0.000023855 -0.000070551 4 1 -0.000002046 -0.000004156 -0.000005305 5 6 0.000023745 0.000079728 0.000003117 6 1 0.000010407 0.000001826 0.000005930 7 6 0.000034526 -0.000030239 -0.000015429 8 1 -0.000001359 -0.000008945 0.000013989 9 6 0.000024044 -0.000011042 0.000003661 10 1 -0.000000125 0.000000656 0.000000537 11 1 0.000007561 0.000004714 -0.000002161 12 6 0.000014894 0.000015262 0.000000336 13 1 -0.000017716 -0.000030585 -0.000013649 14 1 0.000000084 0.000001522 0.000000327 15 1 -0.000016505 0.000032570 0.000001927 16 6 0.000117696 -0.000002625 -0.000020903 17 6 -0.000115097 0.000021041 0.000029554 18 1 -0.000010562 0.000008752 -0.000003812 19 6 -0.000021300 -0.000068673 -0.000032337 20 8 -0.000013353 -0.000024261 -0.000010392 21 8 -0.000025094 -0.000006254 0.000017048 22 6 0.000005046 0.000017983 -0.000019056 23 8 0.000002304 0.000003405 0.000003591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117696 RMS 0.000032446 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2589 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370972 1.353260 0.275223 2 1 0 1.228542 2.442889 0.183722 3 6 0 0.924934 0.690851 1.429059 4 1 0 0.439053 1.251829 2.241819 5 6 0 0.926523 -0.696919 1.426132 6 1 0 0.441963 -1.262466 2.236509 7 6 0 1.373721 -1.353284 0.269403 8 1 0 1.234517 -2.442984 0.173633 9 6 0 2.484407 -0.758558 -0.528932 10 1 0 3.456484 -1.128978 -0.098964 11 1 0 2.438073 -1.137414 -1.584711 12 6 0 2.484058 0.764507 -0.524038 13 1 0 2.440787 1.150429 -1.577353 14 1 0 3.454685 1.132583 -0.088733 15 1 0 0.210203 1.343566 -1.827145 16 6 0 -0.183389 0.711102 -1.025670 17 6 0 -0.182732 -0.710156 -1.026442 18 1 0 0.209297 -1.341784 -1.829423 19 6 0 -1.382638 -1.139638 -0.255162 20 8 0 -1.865604 -2.219577 0.046848 21 8 0 -2.071425 -0.000441 0.205645 22 6 0 -1.383928 1.139547 -0.255203 23 8 0 -1.868468 2.219000 0.046050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102702 0.000000 3 C 1.403237 2.170871 0.000000 4 H 2.178591 2.505530 1.100616 0.000000 5 C 2.392772 3.390161 1.387773 2.168084 0.000000 6 H 3.398783 4.308399 2.168106 2.514303 1.100615 7 C 2.706551 3.799914 2.392634 3.398623 1.403147 8 H 3.800054 4.885887 3.390111 4.308340 2.170796 9 C 2.519162 3.512027 2.892485 3.987755 2.500615 10 H 3.263569 4.219227 3.472085 4.500266 2.985514 11 H 3.286566 4.172396 3.836008 4.934257 3.397646 12 C 1.491445 2.212286 2.500177 3.474118 2.892204 13 H 2.148880 2.498275 3.398167 4.313154 3.837527 14 H 2.126740 2.597469 2.983029 3.813100 3.468933 15 H 2.401548 2.507810 3.397020 4.076427 3.906470 16 C 2.126200 2.540721 2.693415 3.369911 3.037393 17 C 2.892407 3.660312 3.036319 3.862322 2.691791 18 H 3.611411 4.406287 3.906590 4.832663 3.395424 19 C 3.752095 4.454816 3.392960 3.908016 2.890497 20 O 4.826256 5.597416 4.262417 4.709565 3.466538 21 O 3.699655 4.106109 3.309501 3.466509 3.310946 22 C 2.813628 2.952347 2.892907 3.093701 3.396716 23 O 3.360952 3.108143 3.471462 3.328885 4.268393 6 7 8 9 10 6 H 0.000000 7 C 2.178515 0.000000 8 H 2.505438 1.102722 0.000000 9 C 3.474646 1.491529 2.212038 0.000000 10 H 3.815703 2.126948 2.595777 1.125618 0.000000 11 H 4.312983 2.148764 2.498967 1.122653 1.801298 12 C 3.987405 2.519412 3.512278 1.523073 2.170619 13 H 4.935880 3.289030 4.175363 2.178376 2.900512 14 H 4.496611 3.261626 4.216949 2.170628 2.261585 15 H 4.833054 3.608641 4.403441 3.358018 4.431526 16 C 3.863658 2.891970 3.660197 3.086063 4.182505 17 C 3.367810 2.124941 2.539974 2.713575 3.778825 18 H 4.073357 2.400226 2.505185 2.684689 3.685647 19 C 3.090741 2.813952 2.955008 3.895408 4.841654 20 O 3.321979 3.360539 3.110745 4.624791 5.434637 21 O 3.469040 3.701794 4.110510 4.676532 5.650147 22 C 3.913078 3.754204 4.458103 4.317609 5.347916 23 O 4.717713 4.829378 5.601686 5.305090 6.291669 11 12 13 14 15 11 H 0.000000 12 C 2.178175 0.000000 13 H 2.287856 1.122623 0.000000 14 H 2.902470 1.125649 1.801193 0.000000 15 H 3.343268 2.683992 2.252821 3.686903 0.000000 16 C 3.256010 2.714730 2.717289 3.780354 1.094207 17 C 2.713454 3.088497 3.263148 4.183992 2.239040 18 H 2.251465 3.363782 3.354729 4.436782 2.685351 19 C 4.045435 4.318496 4.648783 5.346997 3.342841 20 O 4.728076 5.305679 5.704382 6.289740 4.529549 21 O 4.983338 4.676539 4.986346 5.648743 3.338327 22 C 4.643258 3.895414 4.046807 4.841481 2.248084 23 O 5.698350 4.624396 4.727258 5.434559 2.931914 16 17 18 19 20 16 C 0.000000 17 C 1.421259 0.000000 18 H 2.239322 1.094266 0.000000 19 C 2.336049 1.489665 2.247981 0.000000 20 O 3.545282 2.502471 2.931916 1.220956 0.000000 21 O 2.363708 2.364085 3.338023 1.408738 2.234310 22 C 1.489456 2.336469 3.342685 2.279186 3.406899 23 O 2.502365 3.545688 4.529204 3.406936 4.438578 21 22 23 21 O 0.000000 22 C 1.408761 0.000000 23 O 2.234408 1.220963 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): 1.2598979 0.8606055 0.6522861 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 468.8522161610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.154821 0.000076 -0.021633 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.523819834802E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.83D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.64D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.18D-04 Max=6.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.21D-04 Max=1.85D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.98D-05 Max=4.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.78D-06 Max=9.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.54D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.40D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=8.62D-08 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 12 RMS=2.17D-08 Max=2.43D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.66D-09 Max=2.77D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007531685 -0.002197618 -0.008180260 2 1 -0.000068925 -0.000092602 -0.000011282 3 6 -0.000778222 -0.002667077 0.002032064 4 1 0.000637563 0.000099296 0.000215372 5 6 -0.000774799 0.002761047 0.002118372 6 1 0.000649012 -0.000100823 0.000225811 7 6 -0.007486381 0.002163076 -0.008305265 8 1 -0.000082780 0.000086971 0.000001463 9 6 0.000434046 -0.000078733 0.000067907 10 1 -0.000121017 -0.000052450 0.000183971 11 1 0.000199835 0.000040894 -0.000018401 12 6 0.000423555 0.000083926 0.000067854 13 1 0.000173710 -0.000065946 -0.000029243 14 1 -0.000121243 0.000053482 0.000183442 15 1 -0.000923429 -0.000553091 -0.000370022 16 6 0.007639171 0.004707609 0.006877794 17 6 0.007428135 -0.004701631 0.006913870 18 1 -0.000921870 0.000597724 -0.000374435 19 6 0.000474548 -0.000138601 -0.000121043 20 8 -0.000174353 0.000240932 -0.000156877 21 8 0.000587001 -0.000007741 -0.001063467 22 6 0.000494967 0.000085187 -0.000114222 23 8 -0.000156839 -0.000263830 -0.000143402 ------------------------------------------------------------------- Cartesian Forces: Max 0.008305265 RMS 0.002802831 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 = 0.000007724 at pt 45 Maximum DWI gradient std dev = 0.028101164 at pt 38 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25891 NET REACTION COORDINATE UP TO THIS POINT = 0.25891 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358536 1.349556 0.261751 2 1 0 1.227181 2.441982 0.183446 3 6 0 0.923700 0.686310 1.432272 4 1 0 0.451007 1.254702 2.247327 5 6 0 0.925352 -0.692294 1.429388 6 1 0 0.454182 -1.265278 2.242114 7 6 0 1.361288 -1.349567 0.255883 8 1 0 1.233011 -2.442080 0.173466 9 6 0 2.485148 -0.758654 -0.528818 10 1 0 3.454455 -1.130224 -0.095155 11 1 0 2.442030 -1.136626 -1.585276 12 6 0 2.484741 0.764578 -0.523943 13 1 0 2.444332 1.149357 -1.578021 14 1 0 3.452609 1.133895 -0.085124 15 1 0 0.194793 1.336804 -1.839914 16 6 0 -0.171113 0.718167 -1.013762 17 6 0 -0.170669 -0.717178 -1.014577 18 1 0 0.193788 -1.334609 -1.842338 19 6 0 -1.381799 -1.139683 -0.255456 20 8 0 -1.865885 -2.219381 0.046693 21 8 0 -2.070694 -0.000449 0.204332 22 6 0 -1.383016 1.139542 -0.255480 23 8 0 -1.868709 2.218747 0.045910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103077 0.000000 3 C 1.413894 2.175788 0.000000 4 H 2.185204 2.504334 1.100374 0.000000 5 C 2.391689 3.386319 1.378608 2.164444 0.000000 6 H 3.402507 4.310386 2.164484 2.519987 1.100381 7 C 2.699131 3.794611 2.391687 3.402451 1.413917 8 H 3.794741 4.884076 3.386309 4.310292 2.175717 9 C 2.517698 3.511962 2.893426 3.987268 2.504383 10 H 3.266430 4.218888 3.469517 4.493972 2.985360 11 H 3.281245 4.172610 3.838491 4.936746 3.403813 12 C 1.492599 2.212587 2.503947 3.472208 2.893038 13 H 2.145645 2.501020 3.404203 4.314826 3.839725 14 H 2.133536 2.595332 2.982985 3.803227 3.466373 15 H 2.402385 2.526110 3.414916 4.096087 3.916540 16 C 2.089357 2.521919 2.680059 3.362976 3.026652 17 C 2.870343 3.656438 3.025639 3.861970 2.678591 18 H 3.603966 4.408440 3.916626 4.847273 3.413494 19 C 3.738081 4.452835 3.390870 3.918696 2.891678 20 O 4.814608 5.595897 4.259654 4.720172 3.469127 21 O 3.685841 4.103887 3.308454 3.479685 3.309940 22 C 2.797810 2.949939 2.893936 3.104987 3.394550 23 O 3.349207 3.106974 3.473890 3.340166 4.265554 6 7 8 9 10 6 H 0.000000 7 C 2.185191 0.000000 8 H 2.504145 1.103101 0.000000 9 C 3.472687 1.492647 2.212459 0.000000 10 H 3.805615 2.133702 2.593827 1.125025 0.000000 11 H 4.314743 2.145510 2.501822 1.122865 1.801529 12 C 3.986798 2.517912 3.512245 1.523240 2.171285 13 H 4.938076 3.283414 4.175336 2.177844 2.900988 14 H 4.490283 3.264582 4.216763 2.171311 2.264142 15 H 4.847790 3.601342 4.405855 3.369814 4.444750 16 C 3.863390 2.869804 3.656260 3.077645 4.171946 17 C 3.361085 2.088271 2.521319 2.700194 3.762640 18 H 4.093331 2.401210 2.523874 2.703218 3.704911 19 C 3.102331 2.798222 2.952532 3.895278 4.838919 20 O 3.333601 3.348877 3.109473 4.625627 5.432531 21 O 3.482434 3.687991 4.108160 4.676332 5.647420 22 C 3.923829 3.740102 4.455963 4.317471 5.345902 23 O 4.728379 4.817658 5.600022 5.305780 6.290594 11 12 13 14 15 11 H 0.000000 12 C 2.177804 0.000000 13 H 2.285996 1.122840 0.000000 14 H 2.902929 1.125045 1.801556 0.000000 15 H 3.351532 2.702422 2.272476 3.705918 0.000000 16 C 3.255058 2.701044 2.710141 3.763850 1.095046 17 C 2.706996 3.080182 3.261847 4.173547 2.243565 18 H 2.271534 3.375384 3.362276 4.449858 2.671414 19 C 4.048468 4.318382 4.650608 5.345061 3.336036 20 O 4.732209 5.306371 5.706668 6.288737 4.522402 21 O 4.985807 4.676284 4.988416 5.646007 3.331609 22 C 4.645457 3.895153 4.049420 4.838629 2.244733 23 O 5.701032 4.625134 4.731074 5.432357 2.931245 16 17 18 19 20 16 C 0.000000 17 C 1.435345 0.000000 18 H 2.243565 1.095097 0.000000 19 C 2.343586 1.490507 2.244697 0.000000 20 O 3.553308 2.501333 2.931469 1.221221 0.000000 21 O 2.368242 2.368446 3.331174 1.408487 2.233933 22 C 1.490388 2.343805 3.335544 2.279225 3.406880 23 O 2.501295 3.553537 4.521694 3.406897 4.438128 21 22 23 21 O 0.000000 22 C 1.408512 0.000000 23 O 2.233993 1.221235 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): 1.2617311 0.8625812 0.6532825 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 469.0295945261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= -0.000059 0.000003 -0.000070 Rot= 1.000000 0.000001 -0.000059 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) = -0.550955321077E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.62D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.19D-04 Max=6.55D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.22D-04 Max=1.67D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.96D-05 Max=4.36D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.43D-06 Max=1.08D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.42D-06 Max=1.47D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.95D-07 Max=3.36D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=6.53D-08 Max=9.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.65D-08 Max=2.37D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=2.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015445815 -0.004669536 -0.016346001 2 1 -0.000158275 -0.000180437 -0.000038179 3 6 -0.001432110 -0.004604975 0.003657377 4 1 0.001301342 0.000268139 0.000511321 5 6 -0.001414796 0.004616734 0.003684554 6 1 0.001307972 -0.000264040 0.000510578 7 6 -0.015492161 0.004710612 -0.016336299 8 1 -0.000161695 0.000182245 -0.000036350 9 6 0.000790753 -0.000103556 0.000096108 10 1 -0.000249051 -0.000134484 0.000408068 11 1 0.000420774 0.000084218 -0.000051578 12 6 0.000761982 0.000089810 0.000083590 13 1 0.000409133 -0.000088484 -0.000053931 14 1 -0.000250678 0.000135105 0.000399255 15 1 -0.001641613 -0.000958097 -0.000954677 16 6 0.015153945 0.008512061 0.014310093 17 6 0.015135830 -0.008513370 0.014252773 18 1 -0.001652475 0.000969394 -0.000956657 19 6 0.001081706 -0.000105702 -0.000134300 20 8 -0.000409700 0.000489705 -0.000303100 21 8 0.001226054 -0.000004841 -0.002277736 22 6 0.001103203 0.000089606 -0.000131286 23 8 -0.000384326 -0.000520106 -0.000293623 ------------------------------------------------------------------- Cartesian Forces: Max 0.016346001 RMS 0.005604452 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 = 0.000006857 at pt 13 Maximum DWI gradient std dev = 0.015254088 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 0.51775 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.345801 1.345681 0.248311 2 1 0 1.225617 2.440705 0.182933 3 6 0 0.922554 0.682486 1.435172 4 1 0 0.463660 1.257749 2.252848 5 6 0 0.924215 -0.688464 1.432309 6 1 0 0.466878 -1.268297 2.247632 7 6 0 1.348514 -1.345657 0.242455 8 1 0 1.231420 -2.440789 0.172967 9 6 0 2.485743 -0.758722 -0.528738 10 1 0 3.451988 -1.131627 -0.090991 11 1 0 2.446202 -1.135817 -1.585838 12 6 0 2.485316 0.764636 -0.523873 13 1 0 2.448412 1.148519 -1.578596 14 1 0 3.450125 1.135297 -0.081032 15 1 0 0.180116 1.329143 -1.851202 16 6 0 -0.158736 0.724912 -1.001794 17 6 0 -0.158295 -0.723926 -1.002652 18 1 0 0.179015 -1.326863 -1.853661 19 6 0 -1.380848 -1.139714 -0.255515 20 8 0 -1.866155 -2.219091 0.046501 21 8 0 -2.069947 -0.000451 0.202893 22 6 0 -1.382054 1.139562 -0.255537 23 8 0 -1.868966 2.218442 0.045723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103539 0.000000 3 C 1.423939 2.179744 0.000000 4 H 2.191820 2.502901 1.100048 0.000000 5 C 2.391094 3.382821 1.370953 2.161745 0.000000 6 H 3.406269 4.312234 2.161778 2.526054 1.100053 7 C 2.691346 3.788824 2.391104 3.406225 1.423968 8 H 3.788946 4.881508 3.382810 4.312139 2.179670 9 C 2.516303 3.511513 2.894405 3.986502 2.507790 10 H 3.269281 4.218213 3.466729 4.486959 2.984371 11 H 3.276098 4.172516 3.841123 4.939144 3.409660 12 C 1.494113 2.212605 2.507355 3.469933 2.893991 13 H 2.142945 2.503589 3.410018 4.316380 3.842295 14 H 2.140305 2.592721 2.982034 3.792224 3.463600 15 H 2.401469 2.542902 3.430690 4.114454 3.925031 16 C 2.052254 2.502790 2.666418 3.356186 3.015836 17 C 2.847892 3.651810 3.014832 3.861625 2.664980 18 H 3.594741 4.408816 3.925143 4.860520 3.429354 19 C 3.723660 4.450315 3.388878 3.929622 2.892351 20 O 4.802602 5.593869 4.257282 4.731218 3.471231 21 O 3.671712 4.101266 3.307563 3.493501 3.309053 22 C 2.781644 2.947063 2.894587 3.116509 3.392547 23 O 3.337287 3.105588 3.475962 3.351937 4.263166 6 7 8 9 10 6 H 0.000000 7 C 2.191803 0.000000 8 H 2.502698 1.103564 0.000000 9 C 3.470405 1.494163 2.212479 0.000000 10 H 3.794564 2.140467 2.591235 1.124416 0.000000 11 H 4.316337 2.142804 2.504404 1.123042 1.801719 12 C 3.985994 2.516529 3.511779 1.523366 2.172017 13 H 4.940394 3.278249 4.175185 2.177421 2.901586 14 H 4.483269 3.267499 4.216107 2.172046 2.266947 15 H 4.861005 3.592091 4.406233 3.379942 4.456331 16 C 3.863035 2.847317 3.651610 3.068911 4.160964 17 C 3.354329 2.051174 2.502200 2.686399 3.745863 18 H 4.111799 2.400371 2.540789 2.720146 3.722563 19 C 3.113899 2.782050 2.949634 3.894911 4.835643 20 O 3.345448 3.336972 3.108073 4.626293 5.429928 21 O 3.496265 3.673829 4.105505 4.675956 5.644262 22 C 3.934741 3.725629 4.453400 4.317172 5.343532 23 O 4.739401 4.805589 5.597948 5.306317 6.289213 11 12 13 14 15 11 H 0.000000 12 C 2.177389 0.000000 13 H 2.284348 1.123018 0.000000 14 H 2.903491 1.124435 1.801750 0.000000 15 H 3.358809 2.719268 2.291747 3.723445 0.000000 16 C 3.254093 2.687191 2.703583 3.747011 1.096089 17 C 2.700586 3.071437 3.260779 4.162546 2.247144 18 H 2.290931 3.385517 3.369471 4.461457 2.656007 19 C 4.051678 4.318077 4.652933 5.342698 3.328376 20 O 4.736500 5.306906 5.709398 6.287370 4.514252 21 O 4.988408 4.675892 4.990932 5.642848 3.324141 22 C 4.647859 3.894756 4.052534 4.835331 2.241085 23 O 5.703834 4.625772 4.735283 5.429733 2.930515 16 17 18 19 20 16 C 0.000000 17 C 1.448838 0.000000 18 H 2.247116 1.096142 0.000000 19 C 2.351026 1.491888 2.241042 0.000000 20 O 3.561089 2.500605 2.930769 1.221389 0.000000 21 O 2.372794 2.373008 3.323644 1.408160 2.233462 22 C 1.491758 2.351245 3.327790 2.279276 3.406777 23 O 2.500563 3.561322 4.513432 3.406790 4.437534 21 22 23 21 O 0.000000 22 C 1.408185 0.000000 23 O 2.233514 1.221403 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): 1.2636793 0.8646381 0.6543095 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 469.2263431166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= -0.000037 0.000001 -0.000037 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.594692562442E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.61D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.16D-04 Max=6.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=1.45D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.80D-05 Max=4.27D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.71D-06 Max=9.97D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.22D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.34D-07 Max=2.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=4.21D-08 Max=5.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=9.44D-09 Max=1.59D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.00D-09 Max=2.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022386956 -0.006955606 -0.022942421 2 1 -0.000243189 -0.000266190 -0.000094522 3 6 -0.001857796 -0.005473792 0.004507681 4 1 0.001910477 0.000423509 0.000745325 5 6 -0.001846854 0.005476925 0.004538746 6 1 0.001914491 -0.000419495 0.000744253 7 6 -0.022462574 0.007013920 -0.022919856 8 1 -0.000246409 0.000268281 -0.000092792 9 6 0.000881360 -0.000111359 0.000087630 10 1 -0.000409125 -0.000216412 0.000640795 11 1 0.000640664 0.000123144 -0.000078812 12 6 0.000854285 0.000098812 0.000074565 13 1 0.000629833 -0.000125595 -0.000079974 14 1 -0.000411352 0.000215075 0.000632032 15 1 -0.002132234 -0.001309676 -0.001263521 16 6 0.021642564 0.011247160 0.020548605 17 6 0.021653830 -0.011260427 0.020479644 18 1 -0.002145012 0.001320597 -0.001265375 19 6 0.001749747 -0.000118765 0.000132186 20 8 -0.000628615 0.000770132 -0.000515469 21 8 0.001736686 -0.000005746 -0.003505937 22 6 0.001759321 0.000102114 0.000132289 23 8 -0.000603143 -0.000796605 -0.000505073 ------------------------------------------------------------------- Cartesian Forces: Max 0.022942421 RMS 0.007937718 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 = 0.000009294 at pt 28 Maximum DWI gradient std dev = 0.008999050 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 0.77660 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332697 1.341566 0.235008 2 1 0 1.223778 2.439036 0.182050 3 6 0 0.921521 0.679417 1.437618 4 1 0 0.476947 1.260955 2.258260 5 6 0 0.923186 -0.685394 1.434773 6 1 0 0.480186 -1.271478 2.253034 7 6 0 1.335364 -1.341509 0.229165 8 1 0 1.229561 -2.439106 0.172093 9 6 0 2.486161 -0.758773 -0.528699 10 1 0 3.448967 -1.133212 -0.086288 11 1 0 2.450772 -1.134995 -1.586403 12 6 0 2.485721 0.764681 -0.523840 13 1 0 2.452915 1.147685 -1.579166 14 1 0 3.447089 1.136867 -0.076384 15 1 0 0.166501 1.320984 -1.860629 16 6 0 -0.146166 0.731192 -0.989692 17 6 0 -0.145715 -0.730215 -0.990587 18 1 0 0.165318 -1.318635 -1.863106 19 6 0 -1.379748 -1.139761 -0.255332 20 8 0 -1.866440 -2.218743 0.046252 21 8 0 -2.069193 -0.000454 0.201296 22 6 0 -1.380951 1.139600 -0.255355 23 8 0 -1.869241 2.218084 0.045478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104133 0.000000 3 C 1.433101 2.182676 0.000000 4 H 2.198262 2.501256 1.099675 0.000000 5 C 2.390753 3.379606 1.364815 2.159985 0.000000 6 H 3.409868 4.313910 2.160016 2.532441 1.099679 7 C 2.683082 3.782485 2.390767 3.409827 1.433132 8 H 3.782601 4.878156 3.379590 4.313812 2.182598 9 C 2.514985 3.510664 2.895323 3.985396 2.510677 10 H 3.272057 4.217159 3.463510 4.479045 2.982237 11 H 3.271236 4.172127 3.843879 4.941457 3.415138 12 C 1.496031 2.212294 2.510241 3.467209 2.894892 13 H 2.140959 2.506042 3.415469 4.317767 3.845007 14 H 2.146980 2.589507 2.979927 3.779908 3.460393 15 H 2.398360 2.557423 3.443850 4.131008 3.931641 16 C 2.014816 2.483236 2.652258 3.349345 3.004707 17 C 2.824900 3.646195 3.003704 3.861020 2.650836 18 H 3.583507 4.407164 3.931772 4.872069 3.442581 19 C 3.708743 4.447184 3.386935 3.940673 2.892475 20 O 4.790188 5.591314 4.255344 4.742651 3.472918 21 O 3.657186 4.098188 3.306824 3.507860 3.308314 22 C 2.764984 2.943548 2.894703 3.128063 3.390603 23 O 3.325149 3.103907 3.477629 3.364090 4.261218 6 7 8 9 10 6 H 0.000000 7 C 2.198244 0.000000 8 H 2.501046 1.104161 0.000000 9 C 3.467685 1.496086 2.212164 0.000000 10 H 3.782222 2.147141 2.588027 1.123800 0.000000 11 H 4.317767 2.140811 2.506865 1.123180 1.801871 12 C 3.984864 2.515229 3.510913 1.523462 2.172854 13 H 4.942647 3.273388 4.174754 2.176963 2.902291 14 H 4.475358 3.270335 4.215063 2.172884 2.270101 15 H 4.872523 3.580831 4.404581 3.388252 4.466088 16 C 3.862418 2.824294 3.645978 3.059682 4.149352 17 C 3.347506 2.013721 2.482643 2.672251 3.728526 18 H 4.128434 2.397317 2.555406 2.735032 3.738156 19 C 3.125477 2.765371 2.946096 3.894244 4.831678 20 O 3.357655 3.324838 3.106383 4.626793 5.426739 21 O 3.510621 3.659264 4.102396 4.675381 5.640562 22 C 3.945776 3.710665 4.450239 4.316607 5.340634 23 O 4.750805 4.793114 5.595357 5.306683 6.287439 11 12 13 14 15 11 H 0.000000 12 C 2.176932 0.000000 13 H 2.282693 1.123156 0.000000 14 H 2.904163 1.123819 1.801902 0.000000 15 H 3.365253 2.734091 2.310183 3.738942 0.000000 16 C 3.253123 2.673007 2.697438 3.729637 1.097336 17 C 2.694548 3.062192 3.259726 4.150904 2.249859 18 H 2.309457 3.393834 3.375864 4.471229 2.639621 19 C 4.055202 4.317505 4.655562 5.339796 3.320110 20 O 4.741139 5.307271 5.712412 6.285599 4.505409 21 O 4.991307 4.675307 4.993769 5.639147 3.316031 22 C 4.650546 3.894072 4.055992 4.831358 2.237055 23 O 5.706899 4.626251 4.739858 5.426532 2.929553 16 17 18 19 20 16 C 0.000000 17 C 1.461407 0.000000 18 H 2.249814 1.097392 0.000000 19 C 2.358278 1.493709 2.236999 0.000000 20 O 3.568562 2.500329 2.929826 1.221484 0.000000 21 O 2.377349 2.377584 3.315478 1.407787 2.232925 22 C 1.493567 2.358513 3.319448 2.279362 3.406631 23 O 2.500283 3.568815 4.504499 3.406643 4.436827 21 22 23 21 O 0.000000 22 C 1.407810 0.000000 23 O 2.232973 1.221497 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): 1.2658111 0.8668141 0.6553808 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 469.4494349169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= -0.000012 0.000001 0.000000 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.651522448823E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.89D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.59D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.16D-04 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.59D-05 Max=3.90D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.97D-06 Max=8.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.04D-06 Max=1.47D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.92D-07 Max=1.99D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=3.07D-08 Max=2.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.50D-09 Max=6.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028043242 -0.008967266 -0.027763509 2 1 -0.000355674 -0.000372743 -0.000193282 3 6 -0.002034989 -0.005395344 0.004573703 4 1 0.002424036 0.000552160 0.000895853 5 6 -0.002028472 0.005396105 0.004606268 6 1 0.002426886 -0.000547449 0.000893931 7 6 -0.028141613 0.009035675 -0.027732980 8 1 -0.000359438 0.000375388 -0.000191382 9 6 0.000662099 -0.000099587 0.000028518 10 1 -0.000598589 -0.000294854 0.000882491 11 1 0.000851122 0.000146310 -0.000095818 12 6 0.000637495 0.000087302 0.000015821 13 1 0.000840279 -0.000147684 -0.000096172 14 1 -0.000601041 0.000291483 0.000873643 15 1 -0.002350670 -0.001604231 -0.001288479 16 6 0.026730611 0.012725927 0.025468161 17 6 0.026758755 -0.012746823 0.025392222 18 1 -0.002364069 0.001615790 -0.001289530 19 6 0.002513468 -0.000136094 0.000666875 20 8 -0.000820141 0.001072439 -0.000795101 21 8 0.002134288 -0.000007037 -0.004731092 22 6 0.002512982 0.000117750 0.000664443 23 8 -0.000794081 -0.001097213 -0.000784582 ------------------------------------------------------------------- Cartesian Forces: Max 0.028141613 RMS 0.009722040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007987 at pt 67 Maximum DWI gradient std dev = 0.006002056 at pt 24 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 1.03544 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319256 1.337212 0.221870 2 1 0 1.221539 2.436968 0.180685 3 6 0 0.920611 0.677015 1.439582 4 1 0 0.490757 1.264282 2.263442 5 6 0 0.922278 -0.682992 1.436752 6 1 0 0.494009 -1.274780 2.258203 7 6 0 1.321876 -1.337123 0.216043 8 1 0 1.227300 -2.437022 0.170738 9 6 0 2.486361 -0.758809 -0.528702 10 1 0 3.445329 -1.134960 -0.080988 11 1 0 2.455756 -1.134213 -1.586951 12 6 0 2.485910 0.764712 -0.523849 13 1 0 2.457841 1.146897 -1.579713 14 1 0 3.443438 1.138592 -0.071132 15 1 0 0.154268 1.312503 -1.868050 16 6 0 -0.133454 0.736969 -0.977447 17 6 0 -0.132988 -0.736002 -0.978376 18 1 0 0.153014 -1.310093 -1.870537 19 6 0 -1.378453 -1.139816 -0.254891 20 8 0 -1.866740 -2.218339 0.045936 21 8 0 -2.068432 -0.000456 0.199529 22 6 0 -1.379659 1.139647 -0.254916 23 8 0 -1.869532 2.217672 0.045166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104857 0.000000 3 C 1.441388 2.184677 0.000000 4 H 2.204483 2.499422 1.099274 0.000000 5 C 2.390555 3.376598 1.360012 2.159052 0.000000 6 H 3.413237 4.315374 2.159082 2.539070 1.099277 7 C 2.674343 3.775590 2.390568 3.413197 1.441421 8 H 3.775701 4.874004 3.376574 4.315271 2.184594 9 C 2.513722 3.509415 2.896085 3.983894 2.512989 10 H 3.274682 4.215731 3.459710 4.470147 2.978858 11 H 3.266712 4.171470 3.846703 4.943636 3.420224 12 C 1.498311 2.211661 2.512552 3.463987 2.895643 13 H 2.139696 2.508332 3.420528 4.318917 3.847793 14 H 2.153473 2.585735 2.976569 3.766213 3.456606 15 H 2.392818 2.569204 3.454209 4.145453 3.936186 16 C 1.977124 2.463183 2.637551 3.342314 2.993195 17 C 2.801397 3.639493 2.992192 3.859998 2.636141 18 H 3.570226 4.403377 3.936330 4.881727 3.452996 19 C 3.693320 4.443318 3.384939 3.951663 2.892008 20 O 4.777392 5.588158 4.253781 4.754343 3.474231 21 O 3.642291 4.094545 3.306217 3.522605 3.307706 22 C 2.747817 2.939221 2.894234 3.139445 3.388608 23 O 3.312825 3.101803 3.478925 3.376487 4.259645 6 7 8 9 10 6 H 0.000000 7 C 2.204466 0.000000 8 H 2.499207 1.104887 0.000000 9 C 3.464468 1.498372 2.211527 0.000000 10 H 3.768509 2.153637 2.584257 1.123191 0.000000 11 H 4.318961 2.139543 2.509161 1.123279 1.801993 12 C 3.983342 2.513986 3.509651 1.523528 2.173790 13 H 4.944771 3.268870 4.174062 2.176500 2.903133 14 H 4.466463 3.273020 4.213643 2.173821 2.273575 15 H 4.882154 3.567530 4.400795 3.394532 4.473785 16 C 3.861383 2.800761 3.639259 3.049943 4.137082 17 C 3.340487 1.976009 2.462584 2.657765 3.710637 18 H 4.142948 2.391816 2.567268 2.747534 3.751332 19 C 3.136874 2.748179 2.941744 3.893190 4.826919 20 O 3.370099 3.312514 3.104269 4.627086 5.422905 21 O 3.525357 3.644329 4.098723 4.674565 5.636253 22 C 3.956748 3.695197 4.446344 4.315692 5.337096 23 O 4.762466 4.780257 5.592167 5.306842 6.285206 11 12 13 14 15 11 H 0.000000 12 C 2.176467 0.000000 13 H 2.281122 1.123255 0.000000 14 H 2.904972 1.123209 1.802023 0.000000 15 H 3.370799 2.746545 2.327448 3.752040 0.000000 16 C 3.252203 2.658494 2.691761 3.711720 1.098725 17 C 2.688965 3.052436 3.258728 4.138601 2.251757 18 H 2.326796 3.400116 3.381362 4.478930 2.622598 19 C 4.059012 4.316581 4.658473 5.336248 3.311402 20 O 4.746117 5.307430 5.715729 6.283365 4.496072 21 O 4.994516 4.674483 4.996926 5.634837 3.307437 22 C 4.653511 3.893010 4.059747 4.826597 2.232714 23 O 5.710260 4.626527 4.744782 5.422692 2.928395 16 17 18 19 20 16 C 0.000000 17 C 1.472972 0.000000 18 H 2.251697 1.098784 0.000000 19 C 2.365256 1.495888 2.232643 0.000000 20 O 3.575674 2.500487 2.928683 1.221529 0.000000 21 O 2.381850 2.382107 3.306832 1.407377 2.232325 22 C 1.495736 2.365511 3.310670 2.279463 3.406440 23 O 2.500438 3.575950 4.495080 3.406453 4.436013 21 22 23 21 O 0.000000 22 C 1.407396 0.000000 23 O 2.232372 1.221542 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): 1.2681579 0.8691273 0.6565052 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 469.7024693318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000014 0.000001 0.000036 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.718199313543E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-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=9.89D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.05D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.11D-04 Max=1.05D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.40D-05 Max=3.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.33D-06 Max=6.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.87D-07 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.63D-07 Max=1.77D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.52D-08 Max=2.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.30D-09 Max=3.32D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032581844 -0.010717000 -0.031179838 2 1 -0.000493321 -0.000488105 -0.000323713 3 6 -0.002026697 -0.004816608 0.004082879 4 1 0.002841244 0.000652604 0.000969473 5 6 -0.002022800 0.004818368 0.004114071 6 1 0.002843395 -0.000647116 0.000966958 7 6 -0.032698204 0.010791714 -0.031142088 8 1 -0.000497934 0.000491290 -0.000321609 9 6 0.000195323 -0.000075831 -0.000063532 10 1 -0.000805691 -0.000364598 0.001123935 11 1 0.001046048 0.000152543 -0.000102369 12 6 0.000173284 0.000062773 -0.000075877 13 1 0.001034938 -0.000153200 -0.000101923 14 1 -0.000808265 0.000359153 0.001114793 15 1 -0.002347844 -0.001827302 -0.001118395 16 6 0.030614894 0.013275864 0.029335285 17 6 0.030653527 -0.013300843 0.029254251 18 1 -0.002360912 0.001839189 -0.001118576 19 6 0.003364487 -0.000147246 0.001372034 20 8 -0.000976737 0.001377016 -0.001122218 21 8 0.002447171 -0.000008530 -0.005919388 22 6 0.003355875 0.000127187 0.001367949 23 8 -0.000949939 -0.001401324 -0.001112101 ------------------------------------------------------------------- Cartesian Forces: Max 0.032698204 RMS 0.011073601 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 = 0.000006157 at pt 45 Maximum DWI gradient std dev = 0.004344590 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 1.29429 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.305536 1.332643 0.208910 2 1 0 1.218835 2.434527 0.178801 3 6 0 0.919824 0.675159 1.441071 4 1 0 0.504964 1.267686 2.268290 5 6 0 0.921492 -0.681135 1.438253 6 1 0 0.508226 -1.278157 2.263037 7 6 0 1.308106 -1.332523 0.203099 8 1 0 1.224573 -2.434565 0.168864 9 6 0 2.486318 -0.758831 -0.528746 10 1 0 3.441056 -1.136840 -0.075090 11 1 0 2.461124 -1.133514 -1.587457 12 6 0 2.485859 0.764728 -0.523898 13 1 0 2.463156 1.146196 -1.580215 14 1 0 3.439151 1.140441 -0.065277 15 1 0 0.143605 1.303871 -1.873482 16 6 0 -0.120657 0.742260 -0.965065 17 6 0 -0.120174 -0.741304 -0.966027 18 1 0 0.142291 -1.301405 -1.875971 19 6 0 -1.376939 -1.139872 -0.254193 20 8 0 -1.867050 -2.217885 0.045549 21 8 0 -2.067662 -0.000459 0.197593 22 6 0 -1.378149 1.139694 -0.254219 23 8 0 -1.869835 2.217211 0.044782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105700 0.000000 3 C 1.448889 2.185889 0.000000 4 H 2.210470 2.497417 1.098857 0.000000 5 C 2.390413 3.373719 1.356298 2.158787 0.000000 6 H 3.416345 4.316599 2.158815 2.545851 1.098859 7 C 2.665174 3.768186 2.390424 3.416305 1.448925 8 H 3.768291 4.869106 3.373688 4.316491 2.185801 9 C 2.512498 3.507801 2.896621 3.981953 2.514718 10 H 3.277109 4.213951 3.455241 4.460247 2.974235 11 H 3.262553 4.170595 3.849531 4.945615 3.424915 12 C 1.500900 2.210738 2.514278 3.460235 2.896171 13 H 2.139115 2.510431 3.425189 4.319752 3.850586 14 H 2.159731 2.581479 2.971967 3.751157 3.452152 15 H 2.384799 2.578055 3.461800 4.157663 3.938648 16 C 1.939277 2.442629 2.622326 3.334975 2.981286 17 C 2.777478 3.631732 2.980283 3.858451 2.620926 18 H 3.555008 4.397525 3.938799 4.889444 3.460632 19 C 3.677427 4.438678 3.382806 3.962426 2.890951 20 O 4.764267 5.584387 4.252511 4.766155 3.475226 21 O 3.627086 4.090302 3.305717 3.537568 3.307204 22 C 2.730180 2.934012 2.893178 3.150484 3.386478 23 O 3.300360 3.099205 3.479905 3.388990 4.258365 6 7 8 9 10 6 H 0.000000 7 C 2.210454 0.000000 8 H 2.497197 1.105734 0.000000 9 C 3.460723 1.500968 2.210599 0.000000 10 H 3.753438 2.159897 2.580000 1.122594 0.000000 11 H 4.319843 2.138960 2.511267 1.123339 1.802091 12 C 3.981384 2.512785 3.508025 1.523567 2.174808 13 H 4.946698 3.264720 4.173154 2.176063 2.904125 14 H 4.456567 3.275505 4.211870 2.174840 2.277302 15 H 4.889847 3.552298 4.394948 3.398729 4.479337 16 C 3.859822 2.776814 3.631482 3.039732 4.124181 17 C 3.333160 1.938138 2.442019 2.642977 3.692232 18 H 4.155219 2.383826 2.576187 2.757511 3.761929 19 C 3.147923 2.730512 2.936507 3.891700 4.821323 20 O 3.382644 3.300046 3.101659 4.627145 5.418413 21 O 3.540307 3.629081 4.094448 4.673482 5.631313 22 C 3.967492 3.679261 4.441677 4.314380 5.332863 23 O 4.774246 4.767073 5.588361 5.306772 6.282482 11 12 13 14 15 11 H 0.000000 12 C 2.176026 0.000000 13 H 2.279722 1.123316 0.000000 14 H 2.905931 1.122612 1.802120 0.000000 15 H 3.375433 2.756484 2.343327 3.762570 0.000000 16 C 3.251384 2.643683 2.686571 3.693291 1.100210 17 C 2.683860 3.042207 3.257833 4.125665 2.252952 18 H 2.342737 3.404310 3.385947 4.484475 2.605278 19 C 4.063049 4.315259 4.661628 5.332002 3.302428 20 O 4.751386 5.307360 5.719339 6.280638 4.486444 21 O 4.998012 4.673394 5.000372 5.629897 3.298534 22 C 4.656717 3.891515 4.063733 4.821004 2.228161 23 O 5.713910 4.626573 4.749999 5.418199 2.927092 16 17 18 19 20 16 C 0.000000 17 C 1.483565 0.000000 18 H 2.252878 1.100272 0.000000 19 C 2.371921 1.498340 2.228075 0.000000 20 O 3.582414 2.501031 2.927393 1.221542 0.000000 21 O 2.386259 2.386539 3.297881 1.406936 2.231667 22 C 1.498179 2.372198 3.301633 2.279567 3.406204 23 O 2.500978 3.582716 4.485376 3.406221 4.435097 21 22 23 21 O 0.000000 22 C 1.406951 0.000000 23 O 2.231714 1.221556 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): 1.2707270 0.8715825 0.6576858 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 469.9864251111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000039 0.000001 0.000070 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) = -0.792354200969E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.05D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.99D-04 Max=4.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=9.17D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.23D-05 Max=3.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.83D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.65D-07 Max=1.16D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.42D-07 Max=1.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.18D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.76D-09 Max=3.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036228230 -0.012216441 -0.033618983 2 1 -0.000644706 -0.000600919 -0.000469233 3 6 -0.001905745 -0.004086508 0.003282065 4 1 0.003175466 0.000728695 0.000982144 5 6 -0.001903597 0.004091209 0.003310839 6 1 0.003177166 -0.000722405 0.000979232 7 6 -0.036357249 0.012294519 -0.033573361 8 1 -0.000650305 0.000604593 -0.000466930 9 6 -0.000439670 -0.000047010 -0.000166831 10 1 -0.001019172 -0.000422874 0.001356275 11 1 0.001220813 0.000143792 -0.000099029 12 6 -0.000459257 0.000032363 -0.000179018 13 1 0.001209339 -0.000144024 -0.000097816 14 1 -0.001021804 0.000415386 0.001346714 15 1 -0.002194866 -0.001983219 -0.000840803 16 6 0.033570102 0.013285979 0.032428306 17 6 0.033613987 -0.013311989 0.032342075 18 1 -0.002207042 0.001995134 -0.000840275 19 6 0.004266787 -0.000147170 0.002160801 20 8 -0.001093704 0.001669688 -0.001476945 21 8 0.002706053 -0.000010154 -0.007047616 22 6 0.004251848 0.000125616 0.002155934 23 8 -0.001066216 -0.001694260 -0.001467546 ------------------------------------------------------------------- Cartesian Forces: Max 0.036357249 RMS 0.012117447 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 = 0.000004517 at pt 45 Maximum DWI gradient std dev = 0.003251116 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 1.55314 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.291596 1.327892 0.196129 2 1 0 1.215654 2.431761 0.176409 3 6 0 0.919153 0.673726 1.442120 4 1 0 0.519464 1.271130 2.272729 5 6 0 0.920821 -0.679700 1.439313 6 1 0 0.522732 -1.281572 2.267463 7 6 0 1.294117 -1.327744 0.190336 8 1 0 1.221365 -2.431783 0.166482 9 6 0 2.486023 -0.758840 -0.528825 10 1 0 3.436157 -1.138815 -0.068625 11 1 0 2.466827 -1.132931 -1.587897 12 6 0 2.485557 0.764732 -0.523982 13 1 0 2.468807 1.145613 -1.580647 14 1 0 3.434241 1.142379 -0.058856 15 1 0 0.134565 1.295224 -1.877060 16 6 0 -0.107829 0.747114 -0.952561 17 6 0 -0.107330 -0.746167 -0.953556 18 1 0 0.133198 -1.292706 -1.879550 19 6 0 -1.375198 -1.139924 -0.253246 20 8 0 -1.867365 -2.217384 0.045090 21 8 0 -2.066880 -0.000462 0.195493 22 6 0 -1.376415 1.139738 -0.253274 23 8 0 -1.870141 2.216703 0.044325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106653 0.000000 3 C 1.455727 2.186464 0.000000 4 H 2.216231 2.495256 1.098432 0.000000 5 C 2.390273 3.370911 1.353430 2.159029 0.000000 6 H 3.419193 4.317579 2.159058 2.552710 1.098434 7 C 2.655644 3.760349 2.390281 3.419151 1.455765 8 H 3.760448 4.863557 3.370871 4.317465 2.186371 9 C 2.511308 3.505871 2.896887 3.979553 2.515887 10 H 3.279311 4.211851 3.450068 4.449368 2.968430 11 H 3.258768 4.169561 3.852312 4.947339 3.429220 12 C 1.503746 2.209568 2.515445 3.455945 2.896430 13 H 2.139155 2.512333 3.429465 4.320209 3.853334 14 H 2.165723 2.576817 2.966182 3.734808 3.446992 15 H 2.374427 2.584029 3.466813 4.167670 3.939143 16 C 1.901364 2.421614 2.606640 3.327248 2.969003 17 C 2.753269 3.623028 2.968000 3.856328 2.605251 18 H 3.538060 4.389799 3.939298 4.895291 3.465685 19 C 3.661127 4.433289 3.380479 3.972842 2.889337 20 O 4.750877 5.580036 4.251457 4.777976 3.475962 21 O 3.611633 4.085475 3.305299 3.552609 3.306783 22 C 2.712130 2.927929 2.891567 3.161062 3.384154 23 O 3.287798 3.096099 3.480627 3.401485 4.257301 6 7 8 9 10 6 H 0.000000 7 C 2.216218 0.000000 8 H 2.495033 1.106690 0.000000 9 C 3.456441 1.503823 2.209423 0.000000 10 H 3.737075 2.165892 2.575334 1.122016 0.000000 11 H 4.320347 2.138998 2.513173 1.123363 1.802172 12 C 3.978970 2.511619 3.506084 1.523580 2.175886 13 H 4.948372 3.260946 4.172089 2.175676 2.905269 14 H 4.445692 3.277763 4.209778 2.175919 2.281216 15 H 4.895674 3.535343 4.387229 3.400922 4.482800 16 C 3.857684 2.752581 3.622761 3.029112 4.110707 17 C 3.325447 1.900204 2.420995 2.627934 3.673360 18 H 4.165282 2.373476 2.582218 2.765005 3.769970 19 C 3.158509 2.712432 2.930394 3.889756 4.814897 20 O 3.395180 3.287480 3.098540 4.626955 5.413279 21 O 3.555333 3.613587 4.089586 4.672120 5.625747 22 C 3.977891 3.662922 4.436261 4.312650 5.327921 23 O 4.786033 4.753625 5.583973 5.306461 6.279257 11 12 13 14 15 11 H 0.000000 12 C 2.175635 0.000000 13 H 2.278556 1.123340 0.000000 14 H 2.907042 1.122034 1.802199 0.000000 15 H 3.379201 2.763948 2.357738 3.770556 0.000000 16 C 3.250704 2.628620 2.681856 3.674399 1.101762 17 C 2.679227 3.031569 3.257077 4.112155 2.253586 18 H 2.357205 3.406495 3.389663 4.487923 2.587932 19 C 4.067247 4.313519 4.664981 5.327044 3.293342 20 O 4.756879 5.307051 5.723212 6.277406 4.476695 21 O 5.001747 4.672029 5.004061 5.624333 3.289475 22 C 4.660123 3.889568 4.067884 4.814583 2.223492 23 O 5.717822 4.626370 4.755443 5.413066 2.925695 16 17 18 19 20 16 C 0.000000 17 C 1.493281 0.000000 18 H 2.253502 1.101828 0.000000 19 C 2.378272 1.500989 2.223390 0.000000 20 O 3.588805 2.501899 2.926007 1.221537 0.000000 21 O 2.390560 2.390863 3.288775 1.406472 2.230957 22 C 1.500821 2.378572 3.292489 2.279663 3.405925 23 O 2.501843 3.589132 4.475558 3.405945 4.434088 21 22 23 21 O 0.000000 22 C 1.406482 0.000000 23 O 2.231004 1.221550 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): 1.2735075 0.8741756 0.6589215 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 470.3003517601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000062 0.000001 0.000099 Rot= 1.000000 0.000000 -0.000033 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.872302634129E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=4.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=7.95D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.11D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.59D-06 Max=4.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.70D-07 Max=9.91D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-07 Max=1.23D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=1.97D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.48D-09 Max=4.11D-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 6 -0.039126752 -0.013463717 -0.035352645 2 1 -0.000798601 -0.000703676 -0.000615939 3 6 -0.001721358 -0.003381742 0.002343579 4 1 0.003441413 0.000785362 0.000949541 5 6 -0.001720528 0.003390377 0.002369969 6 1 0.003442799 -0.000778265 0.000946383 7 6 -0.039261775 0.013542251 -0.035296966 8 1 -0.000805201 0.000707720 -0.000613445 9 6 -0.001175209 -0.000017246 -0.000267088 10 1 -0.001230906 -0.000469049 0.001573335 11 1 0.001372996 0.000123227 -0.000086777 12 6 -0.001192685 0.000000363 -0.000279350 13 1 0.001361162 -0.000123291 -0.000084869 14 1 -0.001233585 0.000459621 0.001563318 15 1 -0.001953449 -0.002084031 -0.000518172 16 6 0.035779137 0.013016969 0.034910560 17 6 0.035822689 -0.013040866 0.034817128 18 1 -0.001964482 0.002095808 -0.000517225 19 6 0.005179676 -0.000136882 0.002972464 20 8 -0.001169577 0.001942710 -0.001843622 21 8 0.002935764 -0.000011801 -0.008102728 22 6 0.005160035 0.000114126 0.002967680 23 8 -0.001141564 -0.001967970 -0.001835133 ------------------------------------------------------------------- Cartesian Forces: Max 0.039261775 RMS 0.012927283 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 = 0.000003657 at pt 29 Maximum DWI gradient std dev = 0.002483071 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 1.81199 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277494 1.322999 0.183521 2 1 0 1.212011 2.428724 0.173549 3 6 0 0.918589 0.672614 1.442772 4 1 0 0.534189 1.274593 2.276721 5 6 0 0.920258 -0.678584 1.439974 6 1 0 0.537464 -1.285004 2.271441 7 6 0 1.279968 -1.322823 0.177749 8 1 0 1.217693 -2.428729 0.163633 9 6 0 2.485475 -0.758839 -0.528934 10 1 0 3.430653 -1.140856 -0.061632 11 1 0 2.472816 -1.132484 -1.588251 12 6 0 2.485004 0.764724 -0.524095 13 1 0 2.474746 1.145165 -1.580991 14 1 0 3.428725 1.144376 -0.051906 15 1 0 0.127083 1.286647 -1.878990 16 6 0 -0.095017 0.751591 -0.939949 17 6 0 -0.094503 -0.750651 -0.940979 18 1 0 0.125672 -1.284081 -1.881477 19 6 0 -1.373233 -1.139970 -0.252067 20 8 0 -1.867677 -2.216841 0.044558 21 8 0 -2.066082 -0.000466 0.193238 22 6 0 -1.374457 1.139775 -0.252097 23 8 0 -1.870446 2.216153 0.043795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107707 0.000000 3 C 1.462029 2.186537 0.000000 4 H 2.221786 2.492949 1.098004 0.000000 5 C 2.390110 3.368132 1.351202 2.159652 0.000000 6 H 3.421803 4.318326 2.159680 2.559604 1.098005 7 C 2.645830 3.752165 2.390114 3.421759 1.462069 8 H 3.752257 4.857466 3.368084 4.318207 2.186440 9 C 2.510152 3.503677 2.896863 3.976690 2.516534 10 H 3.281277 4.209464 3.444180 4.437544 2.961520 11 H 3.255359 4.168425 3.855010 4.948767 3.433163 12 C 1.506808 2.208192 2.516089 3.451117 2.896400 13 H 2.139752 2.514048 3.433377 4.320238 3.855999 14 H 2.171434 2.571809 2.959291 3.717230 3.441118 15 H 2.361931 2.587339 3.469527 4.175621 3.937865 16 C 1.863459 2.400204 2.590559 3.319096 2.956386 17 C 2.728901 3.613527 2.955386 3.853629 2.589183 18 H 3.519628 4.380432 3.938021 4.899419 3.468433 19 C 3.644490 4.427213 3.377927 3.982856 2.887210 20 O 4.737286 5.575158 4.250557 4.789741 3.476493 21 O 3.595992 4.080104 3.304941 3.567645 3.306422 22 C 2.693730 2.921024 2.889443 3.171124 3.381605 23 O 3.275176 3.092501 3.481145 3.413908 4.256389 6 7 8 9 10 6 H 0.000000 7 C 2.221776 0.000000 8 H 2.492724 1.107747 0.000000 9 C 3.451622 1.506893 2.208042 0.000000 10 H 3.719483 2.171604 2.570322 1.121459 0.000000 11 H 4.320425 2.139596 2.514892 1.123354 1.802245 12 C 3.976093 2.510488 3.503882 1.523571 2.177007 13 H 4.949750 3.257550 4.170925 2.175356 2.906562 14 H 4.433872 3.279783 4.207399 2.177041 2.285254 15 H 4.899783 3.516910 4.377871 3.401276 4.484321 16 C 3.854968 2.728191 3.613244 3.018157 4.096724 17 C 3.317311 1.862284 2.399577 2.612687 3.654071 18 H 4.173284 2.360998 2.585576 2.770185 3.775612 19 C 3.168578 2.694003 2.923457 3.887357 4.807660 20 O 3.407643 3.274855 3.094928 4.626510 5.407525 21 O 3.570353 3.597905 4.084179 4.670475 5.619569 22 C 3.987886 3.646249 4.430157 4.310505 5.322278 23 O 4.797764 4.739980 5.579058 5.305907 6.275530 11 12 13 14 15 11 H 0.000000 12 C 2.175310 0.000000 13 H 2.277661 1.123331 0.000000 14 H 2.908300 1.121476 1.802270 0.000000 15 H 3.382186 2.769103 2.370726 3.776151 0.000000 16 C 3.250199 2.613353 2.677596 3.655087 1.103363 17 C 2.675048 3.020597 3.256498 4.098136 2.253785 18 H 2.370242 3.406836 3.392592 4.489420 2.570730 19 C 4.071553 4.311363 4.668493 5.321382 3.284250 20 O 4.762539 5.306498 5.727315 6.273672 4.466938 21 O 5.005673 4.670382 5.007942 5.618155 3.280360 22 C 4.663687 3.887169 4.072144 4.807355 2.218778 23 O 5.721964 4.625915 4.761055 5.407317 2.924245 16 17 18 19 20 16 C 0.000000 17 C 1.502242 0.000000 18 H 2.253694 1.103432 0.000000 19 C 2.384328 1.503769 2.218663 0.000000 20 O 3.594880 2.503027 2.924567 1.221520 0.000000 21 O 2.394744 2.395068 3.279619 1.405989 2.230199 22 C 1.503594 2.384649 3.283344 2.279745 3.405605 23 O 2.502967 3.595230 4.465736 3.405630 4.432995 21 22 23 21 O 0.000000 22 C 1.405994 0.000000 23 O 2.230248 1.221534 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): 1.2764790 0.8768976 0.6602086 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 470.6423030852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000081 0.000001 0.000124 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.956678563338E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=4.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=6.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=2.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.43D-06 Max=3.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.97D-07 Max=8.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 52 RMS=1.15D-07 Max=1.03D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.85D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-09 Max=3.97D-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 6 -0.041306779 -0.014433009 -0.036482395 2 1 -0.000946141 -0.000791088 -0.000754122 3 6 -0.001499343 -0.002764636 0.001370837 4 1 0.003650536 0.000826688 0.000884245 5 6 -0.001499466 0.002777621 0.001395457 6 1 0.003651668 -0.000818783 0.000880973 7 6 -0.041439318 0.014508507 -0.036413014 8 1 -0.000953646 0.000795309 -0.000751422 9 6 -0.001959479 0.000011536 -0.000356207 10 1 -0.001434935 -0.000503431 0.001771044 11 1 0.001501470 0.000093956 -0.000066672 12 6 -0.001975428 -0.000031169 -0.000368823 13 1 0.001489353 -0.000094082 -0.000064168 14 1 -0.001437715 0.000492231 0.001760619 15 1 -0.001668919 -0.002141708 -0.000190573 16 6 0.037296105 0.012594371 0.036818286 17 6 0.037332597 -0.012612520 0.036714033 18 1 -0.001678781 0.002153317 -0.000189579 19 6 0.006065975 -0.000119890 0.003767405 20 8 -0.001205727 0.002191338 -0.002210174 21 8 0.003152253 -0.000013376 -0.009076635 22 6 0.006043140 0.000096312 0.003763614 23 8 -0.001177419 -0.002217494 -0.002202728 ------------------------------------------------------------------- Cartesian Forces: Max 0.041439318 RMS 0.013522445 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 = 0.000003716 at pt 19 Maximum DWI gradient std dev = 0.001958488 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 2.07086 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.263277 1.318002 0.171078 2 1 0 1.207929 2.425469 0.170264 3 6 0 0.918127 0.671742 1.443073 4 1 0 0.549137 1.278071 2.280258 5 6 0 0.919795 -0.677707 1.440282 6 1 0 0.552416 -1.288450 2.274964 7 6 0 1.265707 -1.317801 0.165333 8 1 0 1.213580 -2.425457 0.160359 9 6 0 2.484679 -0.758829 -0.529066 10 1 0 3.424553 -1.142942 -0.054134 11 1 0 2.479063 -1.132184 -1.588501 12 6 0 2.484202 0.764706 -0.524231 13 1 0 2.480944 1.144865 -1.581230 14 1 0 3.422613 1.146414 -0.044450 15 1 0 0.121026 1.278171 -1.879496 16 6 0 -0.082260 0.755749 -0.927245 17 6 0 -0.081735 -0.754814 -0.928312 18 1 0 0.119577 -1.275558 -1.881982 19 6 0 -1.371047 -1.140008 -0.250667 20 8 0 -1.867983 -2.216257 0.043953 21 8 0 -2.065258 -0.000469 0.190827 22 6 0 -1.372279 1.139805 -0.250698 23 8 0 -1.870745 2.215563 0.043192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108850 0.000000 3 C 1.467907 2.186226 0.000000 4 H 2.227157 2.490502 1.097573 0.000000 5 C 2.389919 3.365363 1.349452 2.160558 0.000000 6 H 3.424215 4.318872 2.160588 2.566529 1.097574 7 C 2.635810 3.743719 2.389919 3.424169 1.467948 8 H 3.743804 4.850939 3.365306 4.318747 2.186125 9 C 2.509033 3.501272 2.896540 3.973359 2.516699 10 H 3.282999 4.206820 3.437568 4.424783 2.953563 11 H 3.252332 4.167245 3.857604 4.949872 3.436771 12 C 1.510049 2.206656 2.516251 3.445747 2.896072 13 H 2.140858 2.515601 3.436953 4.319804 3.858560 14 H 2.176839 2.566497 2.951353 3.698440 3.434522 15 H 2.347590 2.588275 3.470243 4.181726 3.935024 16 C 1.825626 2.378462 2.574148 3.310522 2.943483 17 C 2.704492 3.603374 2.942490 3.850395 2.572790 18 H 3.499951 4.369648 3.935180 4.902018 3.469181 19 C 3.627581 4.420512 3.375131 3.992467 2.884613 20 O 4.723551 5.569813 4.249762 4.801443 3.476864 21 O 3.580210 4.074231 3.304629 3.582660 3.306106 22 C 2.675033 2.913351 2.886850 3.180675 3.378812 23 O 3.262524 3.088437 3.481501 3.426249 4.255582 6 7 8 9 10 6 H 0.000000 7 C 2.227148 0.000000 8 H 2.490276 1.108893 0.000000 9 C 3.446262 1.510143 2.206502 0.000000 10 H 3.700681 2.177007 2.565006 1.120923 0.000000 11 H 4.320040 2.140705 2.516449 1.123312 1.802319 12 C 3.972750 2.509395 3.501469 1.523543 2.178158 13 H 4.950805 3.254536 4.169717 2.175112 2.908003 14 H 4.421117 3.281555 4.204763 2.178193 2.289377 15 H 4.902364 3.497240 4.367097 3.399983 4.484086 16 C 3.851714 2.703766 3.603075 3.006936 4.082289 17 C 3.308759 1.824449 2.377834 2.597286 3.634404 18 H 4.179439 2.346678 2.586555 2.773283 3.779085 19 C 3.178137 2.675283 2.915753 3.884511 4.799627 20 O 3.420024 3.262203 3.090848 4.625809 5.401163 21 O 3.585351 3.582087 4.078268 4.668542 5.612779 22 C 3.997479 3.629309 4.423429 4.307949 5.315936 23 O 4.809430 4.726194 5.573674 5.305110 6.271300 11 12 13 14 15 11 H 0.000000 12 C 2.175061 0.000000 13 H 2.277061 1.123289 0.000000 14 H 2.909706 1.120940 1.802342 0.000000 15 H 3.384498 2.772181 2.382425 3.779581 0.000000 16 C 3.249911 2.597927 2.673784 3.635393 1.105003 17 C 2.671319 3.009361 3.256134 4.083667 2.253639 18 H 2.381987 3.405527 3.394842 4.489156 2.553730 19 C 4.075930 4.308796 4.672138 5.315019 3.275203 20 O 4.768325 5.305703 5.731625 6.269432 4.457223 21 O 5.009754 4.668446 5.011979 5.611366 3.271237 22 C 4.667385 3.884323 4.076477 4.799330 2.214066 23 O 5.726312 4.625204 4.766795 5.400963 2.922770 16 17 18 19 20 16 C 0.000000 17 C 1.510563 0.000000 18 H 2.253545 1.105073 0.000000 19 C 2.390110 1.506619 2.213938 0.000000 20 O 3.600674 2.504355 2.923103 1.221499 0.000000 21 O 2.398799 2.399140 3.270457 1.405487 2.229396 22 C 1.506441 2.390449 3.274248 2.279814 3.405246 23 O 2.504293 3.601043 4.455962 3.405276 4.431821 21 22 23 21 O 0.000000 22 C 1.405486 0.000000 23 O 2.229446 1.221513 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): 1.2796182 0.8797389 0.6615433 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 471.0101511409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000098 0.000000 0.000145 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.104410995896 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=4.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=5.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=1.98D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=3.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.44D-07 Max=6.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=1.07D-07 Max=8.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.77D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.32D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.042687525 -0.015069013 -0.036975914 2 1 -0.001080507 -0.000858205 -0.000877189 3 6 -0.001248942 -0.002242449 0.000423938 4 1 0.003809790 0.000855102 0.000795686 5 6 -0.001249602 0.002259844 0.000447698 6 1 0.003810685 -0.000846383 0.000792451 7 6 -0.042807237 0.015137131 -0.036888184 8 1 -0.001088725 0.000862328 -0.000874238 9 6 -0.002752480 0.000038399 -0.000428959 10 1 -0.001625942 -0.000526112 0.001946049 11 1 0.001605229 0.000058464 -0.000039420 12 6 -0.002767767 -0.000061219 -0.000442245 13 1 0.001592978 -0.000058865 -0.000036442 14 1 -0.001628952 0.000513375 0.001935355 15 1 -0.001371939 -0.002164621 0.000116674 16 6 0.038056000 0.012045565 0.038079439 17 6 0.038077467 -0.012053683 0.037959697 18 1 -0.001380745 0.002176155 0.000117281 19 6 0.006891506 -0.000100335 0.004519131 20 8 -0.001205235 0.002411247 -0.002566692 21 8 0.003361934 -0.000014759 -0.009961071 22 6 0.006866985 0.000076380 0.004517327 23 8 -0.001176976 -0.002438344 -0.002560373 ------------------------------------------------------------------- Cartesian Forces: Max 0.042807237 RMS 0.013878474 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 = 0.000004311 at pt 28 Maximum DWI gradient std dev = 0.001619626 at pt 47 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 2.32973 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248982 1.312938 0.158795 2 1 0 1.203421 2.422043 0.166587 3 6 0 0.917760 0.671049 1.443061 4 1 0 0.564374 1.281580 2.283351 5 6 0 0.919429 -0.677007 1.440279 6 1 0 0.567656 -1.291924 2.278045 7 6 0 1.251376 -1.312716 0.153083 8 1 0 1.209038 -2.422015 0.156694 9 6 0 2.483634 -0.758810 -0.529216 10 1 0 3.417841 -1.145060 -0.046115 11 1 0 2.485565 -1.132040 -1.588630 12 6 0 2.483152 0.764679 -0.524386 13 1 0 2.487398 1.144718 -1.581346 14 1 0 3.415888 1.148479 -0.036474 15 1 0 0.116222 1.269776 -1.878794 16 6 0 -0.069598 0.759635 -0.914458 17 6 0 -0.069070 -0.758700 -0.915567 18 1 0 0.114739 -1.267117 -1.881280 19 6 0 -1.368638 -1.140039 -0.249051 20 8 0 -1.868279 -2.215633 0.043272 21 8 0 -2.064398 -0.000473 0.188248 22 6 0 -1.369878 1.139829 -0.249082 23 8 0 -1.871034 2.214931 0.042512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110068 0.000000 3 C 1.473454 2.185628 0.000000 4 H 2.232355 2.487916 1.097141 0.000000 5 C 2.389704 3.362596 1.348060 2.161689 0.000000 6 H 3.426474 4.319259 2.161720 2.573512 1.097141 7 C 2.625661 3.735092 2.389700 3.426426 1.473496 8 H 3.735167 4.844072 3.362533 4.319130 2.185524 9 C 2.507960 3.498702 2.895917 3.969545 2.516414 10 H 3.284462 4.203942 3.430204 4.411040 2.944572 11 H 3.249700 4.166076 3.860090 4.950634 3.440077 12 C 1.513440 2.204997 2.515962 3.439809 2.895445 13 H 2.142444 2.517027 3.440227 4.318870 3.861014 14 H 2.181893 2.560900 2.942380 3.678374 3.427171 15 H 2.331690 2.587142 3.469244 4.186219 3.930820 16 C 1.787924 2.356446 2.557464 3.301565 2.930341 17 C 2.680150 3.592690 2.929359 3.846697 2.556133 18 H 3.479238 4.357624 3.930976 4.903283 3.468214 19 C 3.610453 4.413238 3.372076 4.001729 2.881576 20 O 4.709722 5.564044 4.249042 4.813134 3.477113 21 O 3.564323 4.067885 3.304355 3.597716 3.305828 22 C 2.656080 2.904947 2.883815 3.189771 3.375760 23 O 3.249864 3.083920 3.481736 3.438563 4.254849 6 7 8 9 10 6 H 0.000000 7 C 2.232346 0.000000 8 H 2.487691 1.110112 0.000000 9 C 3.440334 1.513540 2.204840 0.000000 10 H 3.680604 2.182054 2.559406 1.120410 0.000000 11 H 4.319156 2.142296 2.517879 1.123238 1.802405 12 C 3.968924 2.508348 3.498894 1.523497 2.179333 13 H 4.951518 3.251919 4.168522 2.174951 2.909595 14 H 4.407378 3.283066 4.201896 2.179367 2.293560 15 H 4.903611 3.476545 4.355087 3.397228 4.482280 16 C 3.847994 2.679413 3.592377 2.995510 4.067446 17 C 3.299834 1.786764 2.355827 2.581776 3.614384 18 H 4.183985 2.330806 2.585463 2.774548 3.780636 19 C 3.187242 2.656314 2.907319 3.881215 4.790782 20 O 3.432380 3.249549 3.086315 4.624849 5.394181 21 O 3.600389 3.566171 4.071884 4.666307 5.605350 22 C 4.006723 3.612158 4.416129 4.304981 5.308876 23 O 4.821084 4.712321 5.567868 5.304069 6.266546 11 12 13 14 15 11 H 0.000000 12 C 2.174894 0.000000 13 H 2.276771 1.123215 0.000000 14 H 2.911264 1.120427 1.802426 0.000000 15 H 3.386251 2.773428 2.393029 3.781091 0.000000 16 C 3.249892 2.582386 2.670442 3.615338 1.106669 17 C 2.668062 2.997924 3.256040 4.068792 2.253188 18 H 2.392635 3.402755 3.396530 4.487315 2.536894 19 C 4.080370 4.305816 4.675911 5.307936 3.266203 20 O 4.774226 5.304663 5.736137 6.264665 4.447545 21 O 5.013970 4.666210 5.016151 5.603937 3.262100 22 C 4.671212 3.881027 4.080874 4.790494 2.209376 23 O 5.730864 4.624235 4.772652 5.393988 2.921288 16 17 18 19 20 16 C 0.000000 17 C 1.518336 0.000000 18 H 2.253097 1.106741 0.000000 19 C 2.395628 1.509483 2.209237 0.000000 20 O 3.606205 2.505829 2.921634 1.221473 0.000000 21 O 2.402696 2.403050 3.261284 1.404964 2.228545 22 C 1.509304 2.395979 3.265203 2.279868 3.404849 23 O 2.505764 3.606588 4.446227 3.404885 4.430565 21 22 23 21 O 0.000000 22 C 1.404957 0.000000 23 O 2.228597 1.221487 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): 1.2829038 0.8826926 0.6629231 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 471.4021802873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000113 0.000000 0.000164 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) = -0.113297310890 A.U. after 12 cycles NFock= 11 Conv=0.76D-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=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=4.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.71D-05 Max=5.67D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.18D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.06D-07 Max=5.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.03D-07 Max=7.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.71D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.86D-09 Max=2.54D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.043096326 -0.015287124 -0.036705812 2 1 -0.001195867 -0.000899068 -0.000980116 3 6 -0.000968357 -0.001801985 -0.000459190 4 1 0.003921435 0.000871093 0.000690924 5 6 -0.000968970 0.001823622 -0.000435179 6 1 0.003922104 -0.000861545 0.000687921 7 6 -0.043191761 0.015342827 -0.036595127 8 1 -0.001204513 0.000902748 -0.000976843 9 6 -0.003520468 0.000062473 -0.000480030 10 1 -0.001797776 -0.000536239 0.002094425 11 1 0.001682471 0.000018526 -0.000005403 12 6 -0.003536205 -0.000088882 -0.000494367 13 1 0.001670292 -0.000019401 -0.000002085 14 1 -0.001801259 0.000522263 0.002083667 15 1 -0.001082547 -0.002156397 0.000386268 16 6 0.037898521 0.011335075 0.038537435 17 6 0.037896506 -0.011328479 0.038397608 18 1 -0.001090506 0.002168050 0.000386013 19 6 0.007621352 -0.000082354 0.005207229 20 8 -0.001172003 0.002596680 -0.002903751 21 8 0.003561429 -0.000015847 -0.010743484 22 6 0.007596677 0.000058594 0.005208550 23 8 -0.001144226 -0.002624631 -0.002898652 ------------------------------------------------------------------- Cartesian Forces: Max 0.043191761 RMS 0.013938674 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= -0.0026715496 Current lowest Hessian eigenvalue = 0.0002650144 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005296 at pt 28 Maximum DWI gradient std dev = 0.001436058 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 2.58860 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234644 1.307848 0.146671 2 1 0 1.198473 2.418491 0.162526 3 6 0 0.917492 0.670491 1.442767 4 1 0 0.580054 1.285151 2.286030 5 6 0 0.919160 -0.676442 1.439993 6 1 0 0.583339 -1.295456 2.280711 7 6 0 1.237012 -1.307611 0.141000 8 1 0 1.204056 -2.418450 0.152647 9 6 0 2.482334 -0.758783 -0.529380 10 1 0 3.410462 -1.147206 -0.037513 11 1 0 2.492359 -1.132062 -1.588617 12 6 0 2.481847 0.764643 -0.524555 13 1 0 2.494144 1.144736 -1.581319 14 1 0 3.408493 1.150567 -0.027914 15 1 0 0.112494 1.261403 -1.877073 16 6 0 -0.057082 0.763276 -0.901596 17 6 0 -0.056560 -0.762336 -0.902755 18 1 0 0.110981 -1.258696 -1.879564 19 6 0 -1.365990 -1.140066 -0.247207 20 8 0 -1.868566 -2.214963 0.042505 21 8 0 -2.063484 -0.000477 0.185471 22 6 0 -1.367238 1.139848 -0.247237 23 8 0 -1.871314 2.214255 0.041747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111344 0.000000 3 C 1.478741 2.184827 0.000000 4 H 2.237378 2.485190 1.096706 0.000000 5 C 2.389481 3.359843 1.346937 2.163012 0.000000 6 H 3.428632 4.319548 2.163044 2.580615 1.096705 7 C 2.615467 3.726363 2.389472 3.428580 1.478779 8 H 3.726428 4.836953 3.359774 4.319417 2.184724 9 C 2.506939 3.496012 2.894982 3.965208 2.515695 10 H 3.285635 4.200846 3.422010 4.396183 2.934489 11 H 3.247497 4.164981 3.862472 4.951032 3.443112 12 C 1.516948 2.203256 2.515238 3.433239 2.894506 13 H 2.144503 2.518374 3.443230 4.317388 3.863365 14 H 2.186512 2.555011 2.932312 3.656844 3.418989 15 H 2.314502 2.584215 3.466776 4.189344 3.925414 16 C 1.750423 2.334204 2.540559 3.292302 2.916997 17 C 2.655968 3.581563 2.916032 3.842634 2.539267 18 H 3.457658 4.344476 3.925571 4.903403 3.465780 19 C 3.593150 4.405415 3.368742 4.010743 2.878108 20 O 4.695846 5.557880 4.248376 4.824930 3.477275 21 O 3.548362 4.061071 3.304120 3.612960 3.305589 22 C 2.636889 2.895809 2.880347 3.198516 3.372428 23 O 3.237215 3.078944 3.481882 3.450978 4.254170 6 7 8 9 10 6 H 0.000000 7 C 2.237365 0.000000 8 H 2.484968 1.111388 0.000000 9 C 3.433776 1.517053 2.203100 0.000000 10 H 3.659067 2.186660 2.553517 1.119922 0.000000 11 H 4.317726 2.144362 2.519229 1.123130 1.802517 12 C 3.964576 2.507352 3.496203 1.523434 2.180528 13 H 4.951868 3.249734 4.167404 2.174880 2.911353 14 H 4.392525 3.284281 4.198812 2.180564 2.297794 15 H 4.903712 3.454995 4.341956 3.393165 4.479059 16 C 3.843903 2.655232 3.581239 2.983931 4.052215 17 C 3.290615 1.749307 2.333610 2.566204 3.594024 18 H 4.187166 2.313659 2.582580 2.774208 3.780497 19 C 3.195998 2.637119 2.898152 3.877448 4.781058 20 O 3.444836 3.236913 3.081322 4.623618 5.386524 21 O 3.615615 3.550190 4.065032 4.663744 5.597213 22 C 4.015716 3.594844 4.408281 4.301583 5.301039 23 O 4.832841 4.698413 5.561668 5.302773 6.261219 11 12 13 14 15 11 H 0.000000 12 C 2.174818 0.000000 13 H 2.276811 1.123108 0.000000 14 H 2.912987 1.119938 1.802536 0.000000 15 H 3.387571 2.773068 2.402777 3.780910 0.000000 16 C 3.250224 2.566773 2.667638 3.594930 1.108351 17 C 2.665349 2.986337 3.256296 4.053534 2.252419 18 H 2.402425 3.398670 3.397780 4.484055 2.520101 19 C 4.084887 4.302405 4.679830 5.300073 3.257212 20 O 4.780261 5.303367 5.740873 6.259321 4.437849 21 O 5.018324 4.663644 5.020462 5.595799 3.252893 22 C 4.675186 3.877259 4.085348 4.780776 2.204711 23 O 5.735640 4.622995 4.778644 5.386339 2.919810 16 17 18 19 20 16 C 0.000000 17 C 1.525613 0.000000 18 H 2.252341 1.108421 0.000000 19 C 2.400869 1.512293 2.204564 0.000000 20 O 3.611469 2.507391 2.920171 1.221442 0.000000 21 O 2.406383 2.406743 3.252043 1.404411 2.227640 22 C 1.512118 2.401226 3.256169 2.279914 3.404414 23 O 2.507324 3.611857 4.436476 3.404455 4.429219 21 22 23 21 O 0.000000 22 C 1.404399 0.000000 23 O 2.227694 1.221456 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): 1.2863195 0.8857563 0.6643479 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 471.8174912497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000127 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.122122195293 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.68D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.79D-04 Max=4.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=5.50D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.84D-05 Max=1.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=3.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.81D-07 Max=5.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.98D-08 Max=7.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.66D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=1.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.042293011 -0.014978405 -0.035483481 2 1 -0.001286133 -0.000906186 -0.001057935 3 6 -0.000647701 -0.001425437 -0.001248701 4 1 0.003982943 0.000872973 0.000575548 5 6 -0.000647506 0.001450960 -0.001223247 6 1 0.003983381 -0.000862577 0.000573019 7 6 -0.042353298 0.015016629 -0.035346965 8 1 -0.001294841 0.000909043 -0.001054265 9 6 -0.004230393 0.000082153 -0.000501983 10 1 -0.001942223 -0.000531492 0.002210388 11 1 0.001729838 -0.000024636 0.000035328 12 6 -0.004247948 -0.000112552 -0.000517833 13 1 0.001717993 0.000023085 0.000038837 14 1 -0.001946467 0.000516662 0.002199849 15 1 -0.000814218 -0.002115800 0.000604258 16 6 0.036597324 0.010391343 0.037974646 17 6 0.036564543 -0.010365640 0.037811883 18 1 -0.000821581 0.002127858 0.000602664 19 6 0.008214699 -0.000070212 0.005811532 20 8 -0.001110220 0.002738794 -0.003210796 21 8 0.003736861 -0.000016549 -0.011402965 22 6 0.008191425 0.000047332 0.005817208 23 8 -0.001083467 -0.002767347 -0.003206987 ------------------------------------------------------------------- Cartesian Forces: Max 0.042353298 RMS 0.013625015 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 = 0.000006533 at pt 19 Maximum DWI gradient std dev = 0.001401257 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 2.84748 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220297 1.302783 0.134714 2 1 0 1.193037 2.414860 0.158058 3 6 0 0.917335 0.670037 1.442206 4 1 0 0.596445 1.288833 2.288329 5 6 0 0.919004 -0.675978 1.439442 6 1 0 0.599731 -1.299093 2.283001 7 6 0 1.222651 -1.302536 0.129095 8 1 0 1.198584 -2.414809 0.148194 9 6 0 2.480755 -0.758750 -0.529550 10 1 0 3.402304 -1.149377 -0.028192 11 1 0 2.499527 -1.132271 -1.588428 12 6 0 2.480261 0.764599 -0.524731 13 1 0 2.501264 1.144937 -1.581115 14 1 0 3.400314 1.152676 -0.018635 15 1 0 0.109671 1.252952 -1.874491 16 6 0 -0.044782 0.766676 -0.888663 17 6 0 -0.044276 -0.765724 -0.889883 18 1 0 0.108127 -1.250195 -1.876993 19 6 0 -1.363070 -1.140091 -0.245105 20 8 0 -1.868844 -2.214240 0.041636 21 8 0 -2.062498 -0.000481 0.182441 22 6 0 -1.364326 1.139865 -0.245132 23 8 0 -1.871585 2.213523 0.040878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112656 0.000000 3 C 1.483808 2.183908 0.000000 4 H 2.242196 2.482320 1.096267 0.000000 5 C 2.389265 3.357129 1.346020 2.164518 0.000000 6 H 3.430743 4.319819 2.164552 2.587934 1.096266 7 C 2.605326 3.717626 2.389252 3.430687 1.483841 8 H 3.717680 4.829682 3.357059 4.319689 2.183808 9 C 2.505977 3.493254 2.893707 3.960260 2.514527 10 H 3.286454 4.197539 3.412830 4.379952 2.923155 11 H 3.245788 4.164044 3.864762 4.951031 3.445903 12 C 1.520533 2.201478 2.514064 3.425914 2.893227 13 H 2.147059 2.519699 3.445988 4.315279 3.865623 14 H 2.190553 2.548804 2.920990 3.633497 3.409819 15 H 2.296275 2.579722 3.463032 4.191337 3.918921 16 C 1.713224 2.311780 2.523482 3.282849 2.903482 17 C 2.632046 3.570047 2.902542 3.838328 2.522244 18 H 3.435343 4.330252 3.919080 4.902552 3.462077 19 C 3.575707 4.397033 3.365090 4.019659 2.874189 20 O 4.681976 5.551326 4.247758 4.837023 3.477385 21 O 3.532353 4.053760 3.303938 3.628646 3.305404 22 C 2.617461 2.885875 2.876426 3.207060 3.368779 23 O 3.224592 3.073463 3.481975 3.463706 4.253538 6 7 8 9 10 6 H 0.000000 7 C 2.242175 0.000000 8 H 2.482105 1.112698 0.000000 9 C 3.426465 1.520639 2.201325 0.000000 10 H 3.635717 2.190681 2.547314 1.119465 0.000000 11 H 4.315671 2.146925 2.520558 1.122984 1.802675 12 C 3.959618 2.506415 3.493445 1.523357 2.181746 13 H 4.951818 3.248045 4.166447 2.174910 2.913300 14 H 4.376295 3.285134 4.195521 2.181782 2.302073 15 H 4.902839 3.432725 4.327755 3.387897 4.474532 16 C 3.839564 2.631322 3.569717 2.972242 4.036591 17 C 3.281223 1.712188 2.311231 2.550621 3.573319 18 H 4.189225 2.295493 2.578140 2.772450 3.778866 19 C 3.204558 2.617703 2.888194 3.873154 4.770317 20 O 3.457611 3.224313 3.075825 4.622090 5.378086 21 O 3.631282 3.534175 4.057685 4.660799 5.588236 22 C 4.024611 3.577404 4.399878 4.297706 5.292301 23 O 4.844894 4.684523 5.555081 5.301195 6.255220 11 12 13 14 15 11 H 0.000000 12 C 2.174842 0.000000 13 H 2.277221 1.122963 0.000000 14 H 2.914901 1.119480 1.802691 0.000000 15 H 3.388588 2.771288 2.411940 3.779231 0.000000 16 C 3.251027 2.551135 2.665506 3.574161 1.110034 17 C 2.663316 2.974644 3.257023 4.037887 2.251267 18 H 2.411631 3.393379 3.398721 4.479483 2.503148 19 C 4.089527 4.298515 4.683947 5.291304 3.248157 20 O 4.786484 5.301789 5.745889 6.253301 4.428034 21 O 5.022847 4.660697 5.024942 5.586816 3.243514 22 C 4.679360 3.872964 4.089947 4.770038 2.200061 23 O 5.740697 4.621457 4.784826 5.377905 2.918341 16 17 18 19 20 16 C 0.000000 17 C 1.532400 0.000000 18 H 2.251209 1.110100 0.000000 19 C 2.405787 1.514962 2.199910 0.000000 20 O 3.616423 2.508979 2.918721 1.221402 0.000000 21 O 2.409766 2.410123 3.242632 1.403818 2.226669 22 C 1.514794 2.406139 3.247072 2.279957 3.403938 23 O 2.508910 3.616807 4.426605 3.403984 4.427764 21 22 23 21 O 0.000000 22 C 1.403799 0.000000 23 O 2.226725 1.221416 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): 1.2898558 0.8889351 0.6658205 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 472.2562973772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000141 0.000000 0.000199 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.130628948200 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.25D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.77D-04 Max=5.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.47D-05 Max=5.42D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=3.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.65D-07 Max=5.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.79D-08 Max=7.75D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.61D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=1.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.040000102 -0.014019652 -0.033091383 2 1 -0.001343707 -0.000870377 -0.001104416 3 6 -0.000269810 -0.001096170 -0.001913483 4 1 0.003986378 0.000856469 0.000454510 5 6 -0.000267945 0.001125026 -0.001885519 6 1 0.003986606 -0.000845219 0.000452756 7 6 -0.040017767 0.014036516 -0.032930328 8 1 -0.001352058 0.000872063 -0.001100305 9 6 -0.004844454 0.000094314 -0.000483302 10 1 -0.002047513 -0.000507639 0.002284821 11 1 0.001741651 -0.000070059 0.000082929 12 6 -0.004865306 -0.000129134 -0.000501198 13 1 0.001730443 0.000067630 0.000086467 14 1 -0.002052852 0.000492438 0.002274826 15 1 -0.000577235 -0.002036834 0.000757218 16 6 0.033895241 0.009128941 0.036136795 17 6 0.033828337 -0.009081252 0.035952421 18 1 -0.000584258 0.002049647 0.000753884 19 6 0.008618511 -0.000068543 0.006306344 20 8 -0.001024361 0.002823448 -0.003474004 21 8 0.003861361 -0.000016780 -0.011905174 22 6 0.008598168 0.000047349 0.006317663 23 8 -0.000999330 -0.002852182 -0.003471522 ------------------------------------------------------------------- Cartesian Forces: Max 0.040017767 RMS 0.012849736 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 = 0.000007876 at pt 19 Maximum DWI gradient std dev = 0.001535867 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 3.10635 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205983 1.297811 0.122952 2 1 0 1.187007 2.411214 0.153116 3 6 0 0.917324 0.669666 1.441379 4 1 0 0.613984 1.292693 2.290292 5 6 0 0.918993 -0.675595 1.438625 6 1 0 0.617271 -1.302902 2.284957 7 6 0 1.208339 -1.297562 0.117397 8 1 0 1.192519 -2.411159 0.143272 9 6 0 2.478844 -0.758711 -0.529717 10 1 0 3.393170 -1.151563 -0.017912 11 1 0 2.507218 -1.132706 -1.588008 12 6 0 2.478341 0.764546 -0.524905 13 1 0 2.508908 1.145359 -1.580679 14 1 0 3.391153 1.154794 -0.008397 15 1 0 0.107590 1.244284 -1.871177 16 6 0 -0.032808 0.769806 -0.875670 17 6 0 -0.032333 -0.768832 -0.876962 18 1 0 0.106015 -1.241466 -1.873699 19 6 0 -1.359815 -1.140120 -0.242677 20 8 0 -1.869117 -2.213446 0.040632 21 8 0 -2.061411 -0.000486 0.179058 22 6 0 -1.361077 1.139887 -0.242699 23 8 0 -1.871852 2.212722 0.039875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113973 0.000000 3 C 1.488671 2.182966 0.000000 4 H 2.246742 2.479307 1.095824 0.000000 5 C 2.389077 3.354512 1.345264 2.166223 0.000000 6 H 3.432864 4.320185 2.166259 2.595602 1.095823 7 C 2.595379 3.709009 2.389059 3.432804 1.488694 8 H 3.709050 4.822386 3.354444 4.320059 2.182874 9 C 2.505082 3.490491 2.892028 3.954543 2.512850 10 H 3.286801 4.194018 3.402384 4.361887 2.910257 11 H 3.244689 4.163393 3.866974 4.950566 3.448466 12 C 1.524134 2.199721 2.512379 3.417616 2.891544 13 H 2.150166 2.521082 3.448515 4.312407 3.867803 14 H 2.193780 2.542230 2.908098 3.607721 3.399378 15 H 2.277254 2.573836 3.458162 4.192446 3.911407 16 C 1.676496 2.289229 2.506291 3.273387 2.889823 17 C 2.608500 3.558166 2.888915 3.833941 2.505127 18 H 3.412400 4.314927 3.911571 4.900899 3.457258 19 C 3.558162 4.388044 3.361061 4.028696 2.869761 20 O 4.668185 5.544369 4.247196 4.849718 3.477489 21 O 3.516332 4.045886 3.303849 3.645183 3.305313 22 C 2.597776 2.875009 2.871992 3.215627 3.364751 23 O 3.212014 3.067383 3.482059 3.477098 4.252963 6 7 8 9 10 6 H 0.000000 7 C 2.246711 0.000000 8 H 2.479104 1.114010 0.000000 9 C 3.418185 1.524237 2.199574 0.000000 10 H 3.609948 2.193880 2.540753 1.119048 0.000000 11 H 4.312856 2.150039 2.521945 1.122790 1.802905 12 C 3.953890 2.505543 3.490688 1.523265 2.182986 13 H 4.951304 3.246968 4.165778 2.175065 2.915478 14 H 4.358229 3.285506 4.192018 2.183022 2.306378 15 H 4.901161 3.409846 4.312463 3.381471 4.468748 16 C 3.835139 2.607803 3.557838 2.960481 4.020539 17 C 3.271842 1.675581 2.288751 2.535093 3.552256 18 H 4.190415 2.276560 2.572322 2.769414 3.775899 19 C 3.213146 2.598048 2.877308 3.868225 4.758310 20 O 3.471054 3.211771 3.069730 4.620208 5.368677 21 O 3.647799 3.518164 4.049776 4.657380 5.578193 22 C 4.033625 3.559877 4.390872 4.293257 5.282437 23 O 4.857545 4.670726 5.548093 5.299284 6.248377 11 12 13 14 15 11 H 0.000000 12 C 2.174992 0.000000 13 H 2.278078 1.122770 0.000000 14 H 2.917048 1.119061 1.802918 0.000000 15 H 3.389466 2.768223 2.420848 3.776207 0.000000 16 C 3.252493 2.535535 2.664282 3.553011 1.111699 17 C 2.662200 2.962884 3.258413 4.021816 2.249595 18 H 2.420583 3.386925 3.399513 4.473650 2.485752 19 C 4.094376 4.294048 4.688356 5.281402 3.238931 20 O 4.792993 5.299874 5.751289 6.246430 4.417950 21 O 5.027606 4.657273 5.029658 5.576761 3.233804 22 C 4.683828 3.868030 4.094754 4.758026 2.195410 23 O 5.746142 4.619564 4.791296 5.368497 2.916880 16 17 18 19 20 16 C 0.000000 17 C 1.538639 0.000000 18 H 2.249567 1.111758 0.000000 19 C 2.410279 1.517359 2.195258 0.000000 20 O 3.620972 2.510511 2.917286 1.221344 0.000000 21 O 2.412682 2.413026 3.232891 1.403163 2.225608 22 C 1.517205 2.410614 3.237803 2.280008 3.403414 23 O 2.510441 3.621338 4.416463 3.403464 4.426169 21 22 23 21 O 0.000000 22 C 1.403139 0.000000 23 O 2.225667 1.221357 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): 1.2935101 0.8922438 0.6673480 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 472.7201662278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000158 0.000000 0.000220 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) = -0.138507080499 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=5.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.40D-05 Max=5.58D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=1.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.54D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.64D-08 Max=7.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.58D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=1.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035945011 -0.012290695 -0.029321592 2 1 -0.001357929 -0.000781373 -0.001110663 3 6 0.000190856 -0.000799881 -0.002413616 4 1 0.003916746 0.000813784 0.000332821 5 6 0.000195306 0.000831291 -0.002382484 6 1 0.003916815 -0.000801724 0.000332179 7 6 -0.035919737 0.012285228 -0.029144421 8 1 -0.001365501 0.000781687 -0.001106151 9 6 -0.005313139 0.000093317 -0.000405966 10 1 -0.002096195 -0.000457979 0.002302989 11 1 0.001708735 -0.000116586 0.000137620 12 6 -0.005338626 -0.000133016 -0.000426474 13 1 0.001698482 0.000113070 0.000141004 14 1 -0.002102926 0.000442994 0.002293860 15 1 -0.000381413 -0.001908445 0.000830855 16 6 0.029553331 0.007472959 0.032763299 17 6 0.029456352 -0.007403603 0.032565644 18 1 -0.000388267 0.001922346 0.000825612 19 6 0.008758179 -0.000082494 0.006652762 20 8 -0.000919810 0.002827431 -0.003672942 21 8 0.003889067 -0.000016481 -0.012193503 22 6 0.008742074 0.000063848 0.006670897 23 8 -0.000897391 -0.002855679 -0.003671729 ------------------------------------------------------------------- Cartesian Forces: Max 0.035945011 RMS 0.011530584 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 = 0.000009148 at pt 19 Maximum DWI gradient std dev = 0.001897915 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 3.36521 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.191777 1.293049 0.111448 2 1 0 1.180195 2.407660 0.147576 3 6 0 0.917534 0.669362 1.440261 4 1 0 0.633402 1.296822 2.291976 5 6 0 0.919206 -0.675278 1.437522 6 1 0 0.636690 -1.306969 2.286641 7 6 0 1.194152 -1.292806 0.105970 8 1 0 1.185672 -2.407607 0.137755 9 6 0 2.476503 -0.758671 -0.529855 10 1 0 3.382728 -1.153729 -0.006257 11 1 0 2.515687 -1.133446 -1.587253 12 6 0 2.475988 0.764488 -0.525053 13 1 0 2.517329 1.146078 -1.579907 14 1 0 3.380673 1.156885 0.003215 15 1 0 0.106080 1.235201 -1.867246 16 6 0 -0.021361 0.772588 -0.862641 17 6 0 -0.020932 -0.771581 -0.864018 18 1 0 0.104470 -1.232309 -1.869799 19 6 0 -1.356113 -1.140164 -0.239800 20 8 0 -1.869394 -2.212558 0.039438 21 8 0 -2.060189 -0.000491 0.175151 22 6 0 -1.357382 1.139924 -0.239812 23 8 0 -1.872123 2.211825 0.038681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115257 0.000000 3 C 1.493298 2.182133 0.000000 4 H 2.250889 2.476166 1.095379 0.000000 5 C 2.388949 3.352101 1.344644 2.168168 0.000000 6 H 3.435066 4.320818 2.168206 2.603798 1.095378 7 C 2.585862 3.700726 2.388923 3.435002 1.493307 8 H 3.700754 4.815280 3.352038 4.320701 2.182054 9 C 2.504265 3.487833 2.889813 3.947760 2.510518 10 H 3.286463 4.190264 3.390171 4.341183 2.895230 11 H 3.244410 4.163244 3.869115 4.949506 3.450787 12 C 1.527648 2.198073 2.510037 3.407955 2.889324 13 H 2.153919 2.522640 3.450799 4.308524 3.869910 14 H 2.195795 2.535227 2.893066 3.578479 3.387163 15 H 2.257724 2.566689 3.452279 4.192970 3.902895 16 C 1.640559 2.266657 2.489083 3.264222 2.876061 17 C 2.585516 3.545927 2.875193 3.829718 2.488015 18 H 3.388955 4.298414 3.903066 4.898637 3.451442 19 C 3.540572 4.378353 3.356555 4.038188 2.864717 20 O 4.654593 5.536976 4.246733 4.863503 3.477666 21 O 3.500370 4.037332 3.303943 3.663250 3.305407 22 C 2.577798 2.862957 2.866935 3.224560 3.360246 23 O 3.199520 3.060532 3.482212 3.491736 4.252486 6 7 8 9 10 6 H 0.000000 7 C 2.250842 0.000000 8 H 2.475984 1.115286 0.000000 9 C 3.408547 1.527743 2.197939 0.000000 10 H 3.580725 2.195861 2.533773 1.118692 0.000000 11 H 4.309036 2.153800 2.523505 1.122533 1.803253 12 C 3.947097 2.504746 3.488039 1.523167 2.184235 13 H 4.950195 3.246711 4.165614 2.175395 2.917945 14 H 4.337517 3.285182 4.188285 2.184272 2.310635 15 H 4.898873 3.386488 4.295997 3.373877 4.461692 16 C 3.830870 2.584866 3.545611 2.948699 4.003988 17 C 3.262784 1.639811 2.266280 2.519725 3.530821 18 H 4.191042 2.257151 2.565267 2.765199 3.771730 19 C 3.222110 2.578121 2.865245 3.862462 4.744612 20 O 3.485753 3.199326 3.062865 4.617868 5.357985 21 O 3.665847 3.502228 4.041190 4.653327 5.566706 22 C 4.043089 3.542324 4.381170 4.288060 5.271056 23 O 4.871281 4.657146 5.540674 5.296945 6.240387 11 12 13 14 15 11 H 0.000000 12 C 2.175315 0.000000 13 H 2.279536 1.122514 0.000000 14 H 2.919487 1.118703 1.803262 0.000000 15 H 3.390441 2.763968 2.429944 3.771964 0.000000 16 C 3.254941 2.520076 2.664378 3.531462 1.113321 17 C 2.662415 2.951104 3.260779 4.005245 2.247169 18 H 2.429727 3.379296 3.400390 4.466535 2.467512 19 C 4.099575 4.288831 4.693223 5.269975 3.229388 20 O 4.799952 5.297528 5.757261 6.238402 4.407378 21 O 5.032723 4.653213 5.034731 5.565255 3.223514 22 C 4.688759 3.862258 4.099911 4.744313 2.190739 23 O 5.752162 4.617212 4.798221 5.357799 2.915414 16 17 18 19 20 16 C 0.000000 17 C 1.544170 0.000000 18 H 2.247180 1.113370 0.000000 19 C 2.414149 1.519280 2.190592 0.000000 20 O 3.624924 2.511864 2.915856 1.221254 0.000000 21 O 2.414847 2.415165 3.222569 1.402413 2.224424 22 C 1.519145 2.414452 3.228213 2.280088 3.402833 23 O 2.511793 3.625256 4.405823 3.402888 4.424384 21 22 23 21 O 0.000000 22 C 1.402383 0.000000 23 O 2.224486 1.221265 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): 1.2972855 0.8957106 0.6689424 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 473.2121589348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000180 0.000000 0.000247 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.145402980284 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=1.30D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=5.70D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.77D-05 Max=1.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=2.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=5.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.49D-08 Max=7.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.55D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.66D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029931932 -0.009707651 -0.024036886 2 1 -0.001312893 -0.000629718 -0.001063236 3 6 0.000771473 -0.000524059 -0.002691230 4 1 0.003748120 0.000731586 0.000216008 5 6 0.000779296 0.000556950 -0.002657234 6 1 0.003748146 -0.000718894 0.000216794 7 6 -0.029874538 0.009683820 -0.023861813 8 1 -0.001319364 0.000628764 -0.001058545 9 6 -0.005563232 0.000069731 -0.000241847 10 1 -0.002061486 -0.000372584 0.002240309 11 1 0.001616274 -0.000161998 0.000199393 12 6 -0.005594093 -0.000114750 -0.000265438 13 1 0.001607262 0.000157187 0.000202401 14 1 -0.002069703 0.000358522 0.002232269 15 1 -0.000238348 -0.001713352 0.000810219 16 6 0.023435285 0.005397358 0.027636046 17 6 0.023323177 -0.005311784 0.027443041 18 1 -0.000245000 0.001728525 0.000803342 19 6 0.008520698 -0.000117558 0.006784888 20 8 -0.000804482 0.002711060 -0.003774041 21 8 0.003741618 -0.000015659 -0.012171199 22 6 0.008509572 0.000102328 0.006810580 23 8 -0.000785848 -0.002737824 -0.003773820 ------------------------------------------------------------------- Cartesian Forces: Max 0.029931932 RMS 0.009616470 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 = 0.000010081 at pt 19 Maximum DWI gradient std dev = 0.002643174 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 3.62403 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.177837 1.288728 0.100359 2 1 0 1.172273 2.404415 0.141222 3 6 0 0.918155 0.669124 1.438794 4 1 0 0.655999 1.301326 2.293486 5 6 0 0.919832 -0.675023 1.436073 6 1 0 0.659288 -1.311395 2.288159 7 6 0 1.180247 -1.288501 0.094969 8 1 0 1.177713 -2.404370 0.131430 9 6 0 2.473540 -0.758641 -0.529905 10 1 0 3.370426 -1.155748 0.007502 11 1 0 2.525370 -1.134652 -1.585951 12 6 0 2.473007 0.764432 -0.525116 13 1 0 2.526960 1.147250 -1.578587 14 1 0 3.368314 1.158820 0.016927 15 1 0 0.104898 1.225439 -1.862833 16 6 0 -0.010834 0.774855 -0.849667 17 6 0 -0.010464 -0.773800 -0.851141 18 1 0 0.103247 -1.222448 -1.865434 19 6 0 -1.351780 -1.140243 -0.236238 20 8 0 -1.869694 -2.211539 0.037942 21 8 0 -2.058791 -0.000497 0.170396 22 6 0 -1.353053 1.139996 -0.236235 23 8 0 -1.872416 2.210796 0.037185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116449 0.000000 3 C 1.497582 2.181629 0.000000 4 H 2.254391 2.472971 1.094945 0.000000 5 C 2.388936 3.350120 1.344151 2.170419 0.000000 6 H 3.437441 4.322006 2.170458 2.612729 1.094944 7 C 2.577236 3.693215 2.388903 3.437371 1.497576 8 H 3.693229 4.808798 3.350066 4.321905 2.181568 9 C 2.503557 3.485489 2.886782 3.939347 2.507204 10 H 3.285047 4.186230 3.375261 4.316370 2.877033 11 H 3.245344 4.164012 3.871153 4.947582 3.452773 12 C 1.530873 2.196693 2.506709 3.396218 2.886286 13 H 2.158473 2.524556 3.452744 4.303159 3.871913 14 H 2.195911 2.527756 2.874854 3.543964 3.372242 15 H 2.238153 2.558420 3.445521 4.193383 3.893411 16 C 1.606099 2.244341 2.472094 3.255956 2.862323 17 C 2.563481 3.533370 2.861497 3.826094 2.471144 18 H 3.365277 4.280610 3.893589 4.896078 3.444769 19 C 3.523090 4.367828 3.351439 4.048696 2.858894 20 O 4.641467 5.529129 4.246494 4.879224 3.478090 21 O 3.484648 4.027931 3.304456 3.684065 3.305921 22 C 2.557503 2.849298 2.861088 3.234471 3.355132 23 O 3.187200 3.052612 3.482606 3.508690 4.252233 6 7 8 9 10 6 H 0.000000 7 C 2.254330 0.000000 8 H 2.472820 1.116467 0.000000 9 C 3.396841 1.530956 2.196578 0.000000 10 H 3.546250 2.195941 2.526342 1.118439 0.000000 11 H 4.303745 2.158359 2.525422 1.122187 1.803790 12 C 3.938674 2.504051 3.485706 1.523081 2.185437 13 H 4.948217 3.247662 4.166369 2.176007 2.920773 14 H 4.312687 3.283764 4.184276 2.185475 2.314588 15 H 4.896285 3.362924 4.278262 3.365075 4.453300 16 C 3.827199 2.562899 3.533082 2.937000 3.986839 17 C 3.254655 1.605563 2.244096 2.504735 3.509069 18 H 4.191590 2.237738 2.557124 2.759899 3.766536 19 C 3.232069 2.557897 2.851584 3.855506 4.728517 20 O 3.502782 3.187066 3.054932 4.614872 5.345510 21 O 3.686641 3.486547 4.031759 4.648357 5.553155 22 C 4.053566 3.524897 4.370639 4.281807 5.257480 23 O 4.886946 4.644047 5.532805 5.294004 6.230722 11 12 13 14 15 11 H 0.000000 12 C 2.175921 0.000000 13 H 2.281915 1.122168 0.000000 14 H 2.922291 1.118448 1.803795 0.000000 15 H 3.391958 2.758615 2.439937 3.766672 0.000000 16 C 3.258936 2.504977 2.666533 3.509566 1.114865 17 C 2.664698 2.939401 3.264679 3.988070 2.243610 18 H 2.439774 3.370446 3.401783 4.458069 2.447888 19 C 4.105368 4.282550 4.698845 5.256336 3.219343 20 O 4.807629 5.294572 5.764130 6.228683 4.395996 21 O 5.038412 4.648231 5.040374 5.551669 3.212241 22 C 4.694456 3.855287 4.105662 4.728186 2.186034 23 O 5.759090 4.614201 4.805867 5.345307 2.913893 16 17 18 19 20 16 C 0.000000 17 C 1.548656 0.000000 18 H 2.243661 1.114902 0.000000 19 C 2.417030 1.520366 2.185895 0.000000 20 O 3.627915 2.512827 2.914385 1.221100 0.000000 21 O 2.415746 2.416025 3.211258 1.401513 2.223063 22 C 1.520256 2.417285 3.218111 2.280239 3.402187 23 O 2.512752 3.628196 4.394356 3.402248 4.422337 21 22 23 21 O 0.000000 22 C 1.401478 0.000000 23 O 2.223128 1.221110 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): 1.3011786 0.8993774 0.6706174 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 473.7360164110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000215 0.000001 0.000289 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) = -0.150953288402 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9968 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.34D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=5.78D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.89D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=5.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.31D-08 Max=7.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.52D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=1.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021999206 -0.006301101 -0.017299949 2 1 -0.001184113 -0.000412401 -0.000941351 3 6 0.001525076 -0.000257856 -0.002655037 4 1 0.003435383 0.000587084 0.000109635 5 6 0.001536539 0.000290775 -0.002620358 6 1 0.003435554 -0.000574242 0.000112009 7 6 -0.021933938 0.006269478 -0.017155382 8 1 -0.001189444 0.000410765 -0.000937014 9 6 -0.005472237 0.000009419 0.000051414 10 1 -0.001900792 -0.000238209 0.002053909 11 1 0.001439645 -0.000200726 0.000267186 12 6 -0.005507737 -0.000059939 0.000024645 13 1 0.001432047 0.000194418 0.000269505 14 1 -0.001910066 0.000225893 0.002046904 15 1 -0.000162950 -0.001425780 0.000683009 16 6 0.015691965 0.003004931 0.020688775 17 6 0.015591849 -0.002915083 0.020528276 18 1 -0.000168947 0.001441905 0.000675514 19 6 0.007721184 -0.000178239 0.006579464 20 8 -0.000692895 0.002403203 -0.003716041 21 8 0.003278158 -0.000014378 -0.011661461 22 6 0.007714619 0.000167042 0.006612386 23 8 -0.000679693 -0.002426961 -0.003716039 ------------------------------------------------------------------- Cartesian Forces: Max 0.021999206 RMS 0.007143070 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 = 0.000010178 at pt 19 Maximum DWI gradient std dev = 0.004193861 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25868 NET REACTION COORDINATE UP TO THIS POINT = 3.88271 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.164584 1.285391 0.090104 2 1 0 1.162708 2.401994 0.133763 3 6 0 0.919717 0.668970 1.436879 4 1 0 0.684255 1.306228 2.295091 5 6 0 0.921404 -0.674844 1.434183 6 1 0 0.687550 -1.316189 2.289787 7 6 0 1.167038 -1.285187 0.084803 8 1 0 1.168104 -2.401962 0.124004 9 6 0 2.469585 -0.758657 -0.529680 10 1 0 3.355416 -1.157184 0.024637 11 1 0 2.536993 -1.136679 -1.583615 12 6 0 2.469025 0.764408 -0.524912 13 1 0 2.538521 1.149214 -1.576233 14 1 0 3.353221 1.160155 0.034003 15 1 0 0.103514 1.214741 -1.858213 16 6 0 -0.002113 0.776275 -0.837106 17 6 0 -0.001806 -0.775154 -0.838680 18 1 0 0.101816 -1.211606 -1.860880 19 6 0 -1.346538 -1.140407 -0.231541 20 8 0 -1.870069 -2.210361 0.035924 21 8 0 -2.057231 -0.000505 0.164149 22 6 0 -1.347815 1.140153 -0.231511 23 8 0 -1.872785 2.209606 0.035168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117458 0.000000 3 C 1.501245 2.181864 0.000000 4 H 2.256794 2.470012 1.094563 0.000000 5 C 2.389185 3.349067 1.343818 2.173027 0.000000 6 H 3.440114 4.324246 2.173065 2.622424 1.094563 7 C 2.570584 3.687509 2.389143 3.440041 1.501227 8 H 3.687511 4.803969 3.349024 4.324165 2.181827 9 C 2.503056 3.483934 2.882284 3.928166 2.502128 10 H 3.281799 4.181821 3.355874 4.284678 2.853749 11 H 3.248270 4.166563 3.872897 4.944168 3.454059 12 C 1.533374 2.195907 2.501617 3.381035 2.881776 13 H 2.164007 2.527134 3.453984 4.295359 3.873611 14 H 2.192934 2.520012 2.851537 3.501034 3.352828 15 H 2.219639 2.549398 3.438268 4.194707 3.883213 16 C 1.574833 2.223141 2.456072 3.250017 2.849102 17 C 2.543413 3.520797 2.848310 3.824050 2.455257 18 H 3.342276 4.261713 3.883393 4.893957 3.437627 19 C 3.506236 4.356418 3.345652 4.061283 2.852184 20 O 4.629507 5.520972 4.246896 4.898449 3.479262 21 O 3.469741 4.017578 3.306094 3.710015 3.307565 22 C 2.537061 2.833442 2.854337 3.246630 3.349344 23 O 3.175343 3.043182 3.483737 3.530128 4.252622 6 7 8 9 10 6 H 0.000000 7 C 2.256728 0.000000 8 H 2.469909 1.117464 0.000000 9 C 3.381698 1.533445 2.195816 0.000000 10 H 3.503383 2.192944 2.518667 1.118386 0.000000 11 H 4.296033 2.163897 2.527995 1.121706 1.804636 12 C 3.927476 2.503550 3.484162 1.523072 2.186368 13 H 4.944736 3.250587 4.168897 2.177153 2.923965 14 H 4.280962 3.280499 4.179894 2.186410 2.317359 15 H 4.894140 3.340065 4.259469 3.355233 4.443649 16 C 3.825114 2.542922 3.520558 2.925716 3.969113 17 C 3.248882 1.574532 2.223050 2.490688 3.487435 18 H 4.193096 2.219413 2.548270 2.753832 3.760857 19 C 3.244305 2.537538 2.835729 3.846742 4.708958 20 O 3.524323 3.175272 3.045482 4.610852 5.330572 21 O 3.712571 3.471688 4.021367 4.642010 5.536616 22 C 4.066112 3.508107 4.359222 4.273983 5.240587 23 O 4.906104 4.632124 5.524623 5.290163 6.218479 11 12 13 14 15 11 H 0.000000 12 C 2.177062 0.000000 13 H 2.285905 1.121687 0.000000 14 H 2.925467 1.118393 1.804637 0.000000 15 H 3.395055 2.752478 2.452156 3.760858 0.000000 16 C 3.265536 2.490809 2.672118 3.487758 1.116275 17 C 2.670417 2.928089 3.271153 3.970289 2.238352 18 H 2.452056 3.360524 3.404707 4.448310 2.426349 19 C 4.112169 4.274683 4.705768 5.239354 3.208650 20 O 4.816419 5.290702 5.772475 6.216360 4.383390 21 O 5.045044 4.641863 5.046952 5.535075 3.199311 22 C 4.701477 3.846497 4.112417 4.708570 2.181303 23 O 5.767515 4.610164 4.814631 5.330337 2.912114 16 17 18 19 20 16 C 0.000000 17 C 1.551430 0.000000 18 H 2.238434 1.116297 0.000000 19 C 2.418235 1.519978 2.181179 0.000000 20 O 3.629247 2.512998 2.912680 1.220829 0.000000 21 O 2.414417 2.414647 3.198280 1.400369 2.221472 22 C 1.519891 2.418429 3.207342 2.280561 3.401502 23 O 2.512910 3.629459 4.381637 3.401567 4.419969 21 22 23 21 O 0.000000 22 C 1.400328 0.000000 23 O 2.221542 1.220836 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): 1.3051124 0.9032646 0.6723605 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 474.2886829447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000275 0.000001 0.000359 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) = -0.154871845019 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.36D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=6.24D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=1.92D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.28D-07 Max=5.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.02D-08 Max=8.80D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.49D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=1.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012846171 -0.002441291 -0.009715875 2 1 -0.000936291 -0.000150936 -0.000715294 3 6 0.002509024 0.000002046 -0.002156806 4 1 0.002900339 0.000344069 0.000014615 5 6 0.002523034 0.000029016 -0.002126930 6 1 0.002900904 -0.000332200 0.000018261 7 6 -0.012805733 0.002418183 -0.009632611 8 1 -0.000940992 0.000149715 -0.000712249 9 6 -0.004812810 -0.000100973 0.000520954 10 1 -0.001548596 -0.000046058 0.001669214 11 1 0.001138703 -0.000216741 0.000335084 12 6 -0.004849031 0.000045775 0.000491897 13 1 0.001132434 0.000208840 0.000336159 14 1 -0.001557318 0.000036410 0.001662600 15 1 -0.000169277 -0.001011861 0.000453196 16 6 0.007245991 0.000717460 0.012338151 17 6 0.007190012 -0.000640391 0.012240255 18 1 -0.000173454 0.001027379 0.000447046 19 6 0.006045887 -0.000260970 0.005785188 20 8 -0.000615537 0.001778233 -0.003377343 21 8 0.002237801 -0.000012867 -0.010322368 22 6 0.006041305 0.000253892 0.005822619 23 8 -0.000610223 -0.001796730 -0.003375763 ------------------------------------------------------------------- Cartesian Forces: Max 0.012846171 RMS 0.004377111 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 = 0.000008435 at pt 33 Maximum DWI gradient std dev = 0.007730794 at pt 49 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25813 NET REACTION COORDINATE UP TO THIS POINT = 4.14084 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.153251 1.284359 0.081885 2 1 0 1.151144 2.401632 0.125360 3 6 0 0.923950 0.668958 1.434544 4 1 0 0.722264 1.310788 2.297661 5 6 0 0.925654 -0.674792 1.431879 6 1 0 0.725579 -1.320598 2.292403 7 6 0 1.155734 -1.284173 0.076652 8 1 0 1.156463 -2.401609 0.115630 9 6 0 2.464143 -0.758831 -0.528540 10 1 0 3.337396 -1.156618 0.046503 11 1 0 2.551155 -1.140150 -1.579139 12 6 0 2.463540 0.764508 -0.523812 13 1 0 2.552595 1.152555 -1.571753 14 1 0 3.335091 1.159461 0.055764 15 1 0 0.100417 1.203754 -1.854179 16 6 0 0.002807 0.776369 -0.826361 17 6 0 0.003073 -0.775161 -0.828020 18 1 0 0.098680 -1.200410 -1.856924 19 6 0 -1.340446 -1.140772 -0.225112 20 8 0 -1.870708 -2.209196 0.032987 21 8 0 -2.056059 -0.000517 0.155274 22 6 0 -1.341731 1.140511 -0.225033 23 8 0 -1.873425 2.208427 0.032234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118121 0.000000 3 C 1.503656 2.183515 0.000000 4 H 2.257457 2.468353 1.094347 0.000000 5 C 2.390096 3.349959 1.343754 2.175656 0.000000 6 H 3.443123 4.328069 2.175686 2.631394 1.094347 7 C 2.568538 3.686129 2.390045 3.443051 1.503637 8 H 3.686123 4.803253 3.349922 4.328011 2.183502 9 C 2.503134 3.484261 2.874800 3.912145 2.493442 10 H 3.275685 4.176968 3.329280 4.242019 2.822751 11 H 3.254440 4.172478 3.873365 4.937765 3.453265 12 C 1.534266 2.196357 2.492915 3.360235 2.874266 13 H 2.170266 2.530702 3.453139 4.283400 3.874008 14 H 2.185568 2.513455 2.820501 3.446139 3.326194 15 H 2.205289 2.541164 3.432187 4.199515 3.874033 16 C 1.551286 2.205886 2.443713 3.250037 2.838515 17 C 2.528331 3.509845 2.837726 3.826004 2.443026 18 H 3.323428 4.244035 3.874192 4.894441 3.431674 19 C 3.491996 4.345052 3.340221 4.077905 2.845694 20 O 4.620784 5.513607 4.249500 4.923672 3.482950 21 O 3.457740 4.007164 3.311372 3.745454 3.312852 22 C 2.517901 2.815604 2.847783 3.263902 3.343908 23 O 3.164986 3.032164 3.487370 3.560269 4.255210 6 7 8 9 10 6 H 0.000000 7 C 2.257413 0.000000 8 H 2.468316 1.118116 0.000000 9 C 3.360938 1.534332 2.196293 0.000000 10 H 3.448557 2.185596 2.512220 1.118696 0.000000 11 H 4.284172 2.170158 2.531538 1.121041 1.805868 12 C 3.911425 2.503598 3.484484 1.523346 2.186231 13 H 4.938236 3.256700 4.174748 2.179338 2.926935 14 H 4.238255 3.274351 4.175071 2.186276 2.316099 15 H 4.894622 3.321382 4.241936 3.346082 4.434184 16 C 3.827056 2.527945 3.509674 2.916113 3.951939 17 C 3.249086 1.551178 2.205928 2.479279 3.468143 18 H 4.198138 2.205242 2.540227 2.748638 3.756892 19 C 3.261699 2.518440 2.817866 3.835733 4.685748 20 O 3.554613 3.164953 3.034405 4.605410 5.313422 21 O 3.747992 3.459707 4.010874 4.634099 5.517043 22 C 4.082685 3.493914 4.347831 4.264304 5.219652 23 O 4.931248 4.623422 5.517210 5.285224 6.202935 11 12 13 14 15 11 H 0.000000 12 C 2.179246 0.000000 13 H 2.292718 1.121022 0.000000 14 H 2.928425 1.118703 1.805868 0.000000 15 H 3.402301 2.747211 2.468920 3.756722 0.000000 16 C 3.276248 2.479292 2.683010 3.468288 1.117406 17 C 2.681440 2.918394 3.281659 3.952996 2.231274 18 H 2.468892 3.351216 3.411665 4.438662 2.404166 19 C 4.120431 4.264930 4.714717 5.218296 3.197929 20 O 4.826456 5.285702 5.782920 6.200703 4.369778 21 O 5.053056 4.633919 5.054888 5.515429 3.184110 22 C 4.710582 3.835458 4.120627 4.685282 2.176673 23 O 5.778097 4.604711 4.824655 5.313147 2.909291 16 17 18 19 20 16 C 0.000000 17 C 1.551530 0.000000 18 H 2.231346 1.117417 0.000000 19 C 2.416869 1.517305 2.176569 0.000000 20 O 3.627965 2.511741 2.909966 1.220378 0.000000 21 O 2.409583 2.409765 3.183015 1.398920 2.219814 22 C 1.517226 2.417000 3.196523 2.281284 3.401019 23 O 2.511618 3.628096 4.367870 3.401093 4.417625 21 22 23 21 O 0.000000 22 C 1.398873 0.000000 23 O 2.219894 1.220382 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): 1.3085808 0.9070498 0.6739355 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 474.8110738945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000385 0.000001 0.000485 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) = -0.157153154892 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.37D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=6.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.24D-07 Max=4.73D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.42D-08 Max=9.16D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.44D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=1.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004891276 0.000552136 -0.003260743 2 1 -0.000555027 0.000056310 -0.000376678 3 6 0.003611093 0.000214795 -0.001051353 4 1 0.002057837 -0.000007598 -0.000087468 5 6 0.003623531 -0.000187793 -0.001035109 6 1 0.002058880 0.000016548 -0.000084014 7 6 -0.004891053 -0.000555286 -0.003242021 8 1 -0.000560081 -0.000056204 -0.000375737 9 6 -0.003236396 -0.000225811 0.001076503 10 1 -0.000957387 0.000147810 0.001012595 11 1 0.000681603 -0.000167284 0.000370505 12 6 -0.003264061 0.000170170 0.001047522 13 1 0.000676198 0.000158293 0.000369253 14 1 -0.000962018 -0.000153884 0.001005232 15 1 -0.000225900 -0.000478120 0.000189798 16 6 0.000859286 -0.000445608 0.004543786 17 6 0.000854610 0.000497701 0.004511880 18 1 -0.000226638 0.000489448 0.000187027 19 6 0.003157250 -0.000319231 0.003953465 20 8 -0.000625330 0.000729138 -0.002556233 21 8 0.000296773 -0.000011339 -0.007636916 22 6 0.003149552 0.000315818 0.003987974 23 8 -0.000631445 -0.000740009 -0.002549266 ------------------------------------------------------------------- Cartesian Forces: Max 0.007636916 RMS 0.002100944 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 = 0.000004300 at pt 33 Maximum DWI gradient std dev = 0.015688924 at pt 37 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25596 NET REACTION COORDINATE UP TO THIS POINT = 4.39681 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.145838 1.286694 0.077610 2 1 0 1.139957 2.404232 0.118857 3 6 0 0.934850 0.669108 1.432987 4 1 0 0.769684 1.312295 2.302732 5 6 0 0.936576 -0.674874 1.430347 6 1 0 0.773047 -1.321930 2.297528 7 6 0 1.148299 -1.286501 0.072396 8 1 0 1.145109 -2.404199 0.109135 9 6 0 2.458333 -0.759304 -0.525319 10 1 0 3.321309 -1.152718 0.068934 11 1 0 2.564777 -1.144415 -1.571924 12 6 0 2.457679 0.764842 -0.520670 13 1 0 2.566057 1.156549 -1.564604 14 1 0 3.318937 1.155410 0.077950 15 1 0 0.093830 1.196677 -1.851751 16 6 0 0.002314 0.775662 -0.820067 17 6 0 0.002589 -0.774342 -0.821774 18 1 0 0.092122 -1.193085 -1.854562 19 6 0 -1.336471 -1.141384 -0.218519 20 8 0 -1.872191 -2.209044 0.029131 21 8 0 -2.058159 -0.000538 0.143704 22 6 0 -1.337781 1.141118 -0.218363 23 8 0 -1.874937 2.208261 0.028404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118314 0.000000 3 C 1.504319 2.186243 0.000000 4 H 2.256838 2.469562 1.094269 0.000000 5 C 2.391952 3.352948 1.343986 2.176637 0.000000 6 H 3.445566 4.331918 2.176659 2.634233 1.094270 7 C 2.573201 3.691034 2.391898 3.445502 1.504309 8 H 3.691027 4.808443 3.352911 4.331875 2.186242 9 C 2.504450 3.487268 2.862923 3.891135 2.479415 10 H 3.268558 4.172850 3.297708 4.192485 2.787244 11 H 3.262612 4.181118 3.869757 4.926534 3.447483 12 C 1.533361 2.198405 2.478901 3.334761 2.862343 13 H 2.175046 2.534663 3.447316 4.267025 3.870278 14 H 2.177060 2.511808 2.785046 3.387175 3.294626 15 H 2.199376 2.536901 3.431494 4.210685 3.871057 16 C 1.540982 2.197282 2.440744 3.260170 2.835712 17 C 2.522653 3.504529 2.834891 3.834713 2.440138 18 H 3.315556 4.234741 3.871168 4.900930 3.431074 19 C 3.484984 4.337961 3.341296 4.100383 2.846600 20 O 4.618553 5.510299 4.258410 4.954654 3.493745 21 O 3.453539 4.001435 3.326978 3.792312 3.328455 22 C 2.505425 2.801492 2.848614 3.290385 3.344961 23 O 3.158606 3.022610 3.498107 3.601298 4.264096 6 7 8 9 10 6 H 0.000000 7 C 2.256830 0.000000 8 H 2.469574 1.118307 0.000000 9 C 3.335446 1.533424 2.198356 0.000000 10 H 3.389528 2.177127 2.510710 1.119213 0.000000 11 H 4.267841 2.174945 2.535443 1.120278 1.806882 12 C 3.890353 2.504838 3.487452 1.524154 2.184153 13 H 4.926846 3.264705 4.183232 2.182250 2.927724 14 H 4.188710 3.267205 4.171009 2.184194 2.308147 15 H 4.901146 3.313671 4.232797 3.343076 4.430046 16 C 3.835795 2.522357 3.504414 2.911190 3.940139 17 C 3.259372 1.540941 2.197358 2.473619 3.456940 18 H 4.209526 2.199410 2.536077 2.748455 3.758871 19 C 3.288336 2.505947 2.803622 3.826309 4.666655 20 O 3.595814 3.158531 3.024663 4.600282 5.299986 21 O 3.794833 3.455453 4.004960 4.628392 5.501979 22 C 4.105107 3.486899 4.340653 4.256325 5.201090 23 O 4.962156 4.621174 5.513799 5.281125 6.188602 11 12 13 14 15 11 H 0.000000 12 C 2.182171 0.000000 13 H 2.300976 1.120258 0.000000 14 H 2.929170 1.119220 1.806880 0.000000 15 H 3.415348 2.747006 2.489171 3.758559 0.000000 16 C 3.289104 2.473575 2.696700 3.456968 1.118034 17 C 2.695271 2.913283 3.294162 3.941016 2.225779 18 H 2.489232 3.347926 3.424210 4.434227 2.389765 19 C 4.129340 4.256826 4.724634 5.199613 3.190569 20 O 4.835648 5.281482 5.793553 6.186254 4.359115 21 O 5.061953 4.628174 5.063649 5.500336 3.169577 22 C 4.720778 3.826028 4.129474 4.666157 2.172682 23 O 5.789002 4.599620 4.833860 5.299743 2.904191 16 17 18 19 20 16 C 0.000000 17 C 1.550005 0.000000 18 H 2.225806 1.118040 0.000000 19 C 2.414388 1.513842 2.172599 0.000000 20 O 3.625379 2.509424 2.904995 1.219928 0.000000 21 O 2.403516 2.403664 3.168429 1.397701 2.219281 22 C 1.513756 2.414473 3.189086 2.282502 3.401534 23 O 2.509245 3.625441 4.357068 3.401623 4.417306 21 22 23 21 O 0.000000 22 C 1.397647 0.000000 23 O 2.219383 1.219928 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): 1.3101010 0.9089014 0.6742956 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 475.0619349713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000539 0.000000 0.000613 Rot= 1.000000 0.000001 -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) = -0.158274841080 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9967 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.37D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=6.24D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.48D-08 Max=7.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.32D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.10D-09 Max=1.64D-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 6 -0.001327411 0.000843975 -0.000479674 2 1 -0.000205616 0.000061511 -0.000090285 3 6 0.003906714 0.000246273 0.000173996 4 1 0.001140705 -0.000217624 -0.000172019 5 6 0.003910950 -0.000225367 0.000177120 6 1 0.001141364 0.000223187 -0.000170736 7 6 -0.001340780 -0.000839752 -0.000477930 8 1 -0.000210539 -0.000060811 -0.000090008 9 6 -0.001137547 -0.000200855 0.001028800 10 1 -0.000357051 0.000128901 0.000349790 11 1 0.000242305 -0.000046457 0.000263597 12 6 -0.001150363 0.000154871 0.001001148 13 1 0.000237676 0.000038613 0.000259126 14 1 -0.000355736 -0.000131132 0.000342833 15 1 -0.000164167 -0.000091420 0.000063325 16 6 -0.000647587 -0.000167991 0.001089933 17 6 -0.000640169 0.000200139 0.001079768 18 1 -0.000162497 0.000096825 0.000062401 19 6 0.000154337 -0.000196551 0.001322906 20 8 -0.000718509 -0.000167651 -0.001409339 21 8 -0.001722864 -0.000008308 -0.004277837 22 6 0.000143947 0.000196980 0.001346389 23 8 -0.000737165 0.000162646 -0.001393303 ------------------------------------------------------------------- Cartesian Forces: Max 0.004277837 RMS 0.001062453 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 = 0.000000371 at pt 21 Maximum DWI gradient std dev = 0.029895386 at pt 37 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25237 NET REACTION COORDINATE UP TO THIS POINT = 4.64917 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142540 1.288878 0.077063 2 1 0 1.133482 2.406424 0.116952 3 6 0 0.952188 0.669234 1.434427 4 1 0 0.814897 1.311531 2.309331 5 6 0 0.953907 -0.674906 1.431797 6 1 0 0.818274 -1.320999 2.304162 7 6 0 1.144932 -1.288669 0.071868 8 1 0 1.138383 -2.406378 0.107259 9 6 0 2.455623 -0.759809 -0.522020 10 1 0 3.313852 -1.150021 0.081518 11 1 0 2.572105 -1.146534 -1.566338 12 6 0 2.454935 0.765165 -0.517507 13 1 0 2.573152 1.158272 -1.559226 14 1 0 3.311530 1.152610 0.090132 15 1 0 0.088474 1.194517 -1.848732 16 6 0 -0.000292 0.775342 -0.815642 17 6 0 0.000012 -0.773900 -0.817392 18 1 0 0.086869 -1.190707 -1.851605 19 6 0 -1.338579 -1.141753 -0.216459 20 8 0 -1.875197 -2.210105 0.025413 21 8 0 -2.066074 -0.000562 0.131866 22 6 0 -1.339927 1.141496 -0.216211 23 8 0 -1.878024 2.209308 0.024759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118295 0.000000 3 C 1.504204 2.187792 0.000000 4 H 2.256299 2.471197 1.094007 0.000000 5 C 2.393185 3.354945 1.344144 2.176079 0.000000 6 H 3.446240 4.333235 2.176097 2.632536 1.094008 7 C 2.577552 3.695386 2.393136 3.446186 1.504195 8 H 3.695381 4.812815 3.354912 4.333199 2.187791 9 C 2.506033 3.490182 2.851344 3.872851 2.465717 10 H 3.265401 4.171759 3.273761 4.155378 2.760132 11 H 3.267362 4.186480 3.863384 4.914334 3.439449 12 C 1.533026 2.200569 2.465258 3.313496 2.850733 13 H 2.177418 2.537737 3.439279 4.252139 3.863769 14 H 2.173306 2.513297 2.758129 3.344141 3.270821 15 H 2.197417 2.534694 3.435266 4.222661 3.873704 16 C 1.538410 2.194449 2.445667 3.273758 2.839841 17 C 2.521997 3.503172 2.839007 3.845706 2.445110 18 H 3.313991 4.232017 3.873779 4.909644 3.434899 19 C 3.485695 4.337258 3.354506 4.127430 2.861850 20 O 4.620853 5.511159 4.274345 4.985459 3.512631 21 O 3.458448 4.003869 3.354877 3.842257 3.356314 22 C 2.504071 2.797998 2.863813 3.324236 3.358112 23 O 3.158122 3.019359 3.516972 3.643776 4.279986 6 7 8 9 10 6 H 0.000000 7 C 2.256299 0.000000 8 H 2.471214 1.118289 0.000000 9 C 3.314083 1.533071 2.200523 0.000000 10 H 3.346235 2.173368 2.512322 1.119410 0.000000 11 H 4.252897 2.177325 2.538443 1.119699 1.807105 12 C 3.872022 2.506333 3.490319 1.524981 2.182775 13 H 4.914483 3.269220 4.188373 2.183723 2.927267 14 H 4.151746 3.264096 4.170043 2.182809 2.302649 15 H 4.909883 3.312252 4.230207 3.344091 4.430099 16 C 3.846800 2.521776 3.503095 2.911086 3.936429 17 C 3.273067 1.538380 2.194506 2.473352 3.454134 18 H 4.221650 2.197463 2.533908 2.750358 3.761920 19 C 3.322299 2.504504 2.799895 3.825600 4.661970 20 O 3.638405 3.157908 3.021074 4.599896 5.296523 21 O 3.844722 3.460257 4.007131 4.631389 5.501581 22 C 4.132069 3.487580 4.339824 4.256135 5.195898 23 O 4.992871 4.623454 5.514533 5.281583 6.184165 11 12 13 14 15 11 H 0.000000 12 C 2.183660 0.000000 13 H 2.304817 1.119681 0.000000 14 H 2.928602 1.119417 1.807101 0.000000 15 H 3.424717 2.748934 2.501750 3.761521 0.000000 16 C 3.297633 2.473283 2.705951 3.454117 1.118419 17 C 2.704707 2.912954 3.302220 3.937156 2.223994 18 H 2.501945 3.348580 3.432898 4.433951 2.385225 19 C 4.137106 4.256490 4.732312 5.194383 3.187311 20 O 4.841834 5.281765 5.800419 6.181762 4.354294 21 O 5.070488 4.631149 5.071992 5.500016 3.161179 22 C 4.728840 3.825360 4.137168 4.661547 2.169854 23 O 5.796285 4.599362 4.840109 5.296448 2.899463 16 17 18 19 20 16 C 0.000000 17 C 1.549243 0.000000 18 H 2.223997 1.118423 0.000000 19 C 2.413563 1.512700 2.169792 0.000000 20 O 3.624298 2.507870 2.900357 1.219769 0.000000 21 O 2.401510 2.401635 3.160026 1.397461 2.220326 22 C 1.512616 2.413627 3.185817 2.283250 3.402665 23 O 2.507670 3.624330 4.352200 3.402763 4.419414 21 22 23 21 O 0.000000 22 C 1.397406 0.000000 23 O 2.220441 1.219769 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): 1.3098492 0.9070034 0.6727623 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 474.9195378846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000662 -0.000001 0.000532 Rot= 1.000000 0.000001 -0.000073 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158871884156 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.94D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=7.08D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.21D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.01D-09 Max=1.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000251228 0.000178860 0.000235038 2 1 -0.000052282 0.000007660 0.000004251 3 6 0.003004423 0.000138700 0.000633138 4 1 0.000612021 -0.000131492 -0.000103448 5 6 0.002999311 -0.000123398 0.000634979 6 1 0.000611272 0.000134902 -0.000102927 7 6 -0.000264992 -0.000177276 0.000240902 8 1 -0.000056020 -0.000007129 0.000005133 9 6 -0.000161471 -0.000082399 0.000286966 10 1 -0.000069115 0.000025531 0.000074595 11 1 0.000054900 -0.000008610 0.000070073 12 6 -0.000166947 0.000051380 0.000260491 13 1 0.000051392 0.000002947 0.000065028 14 1 -0.000066542 -0.000025724 0.000069117 15 1 -0.000045092 -0.000021166 0.000060132 16 6 -0.000417356 -0.000047429 0.000868614 17 6 -0.000412259 0.000066540 0.000861104 18 1 -0.000043438 0.000023948 0.000059262 19 6 -0.000749211 -0.000017253 0.000001559 20 8 -0.000843481 -0.000218499 -0.000796116 21 8 -0.002112520 -0.000004308 -0.002671438 22 6 -0.000755276 0.000020078 0.000017712 23 8 -0.000866091 0.000214137 -0.000774168 ------------------------------------------------------------------- Cartesian Forces: Max 0.003004423 RMS 0.000738296 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 = 0.000000117 at pt 35 Maximum DWI gradient std dev = 0.031316351 at pt 35 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25354 NET REACTION COORDINATE UP TO THIS POINT = 4.90272 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142523 1.289393 0.079200 2 1 0 1.131892 2.406918 0.118497 3 6 0 0.970113 0.669294 1.438519 4 1 0 0.851896 1.311279 2.316172 5 6 0 0.971775 -0.674863 1.435907 6 1 0 0.855181 -1.320573 2.311040 7 6 0 1.144822 -1.289173 0.074054 8 1 0 1.136522 -2.406862 0.108879 9 6 0 2.455073 -0.760127 -0.521975 10 1 0 3.312763 -1.149390 0.083066 11 1 0 2.572803 -1.147429 -1.565642 12 6 0 2.454364 0.765310 -0.517644 13 1 0 2.573592 1.158726 -1.558837 14 1 0 3.310555 1.151960 0.091198 15 1 0 0.086937 1.193022 -1.843264 16 6 0 -0.002235 0.775143 -0.809217 17 6 0 -0.001901 -0.773593 -0.811011 18 1 0 0.085460 -1.189028 -1.846200 19 6 0 -1.343351 -1.141852 -0.217271 20 8 0 -1.879917 -2.210847 0.021753 21 8 0 -2.076562 -0.000581 0.119288 22 6 0 -1.344728 1.141615 -0.216920 23 8 0 -1.882852 2.210025 0.021221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118266 0.000000 3 C 1.503993 2.188143 0.000000 4 H 2.255878 2.471558 1.093799 0.000000 5 C 2.393347 3.355381 1.344160 2.175775 0.000000 6 H 3.446099 4.333360 2.175793 2.631860 1.093798 7 C 2.578573 3.696381 2.393299 3.446049 1.503983 8 H 3.696379 4.813792 3.355349 4.333328 2.188142 9 C 2.506937 3.491588 2.844624 3.862121 2.457792 10 H 3.264601 4.171904 3.260808 4.134915 2.745100 11 H 3.269451 4.188787 3.859285 4.906654 3.434517 12 C 1.533562 2.201928 2.457396 3.300985 2.844034 13 H 2.179037 2.539672 3.434360 4.243019 3.859580 14 H 2.172417 2.514406 2.743339 3.319773 3.258130 15 H 2.195318 2.532584 3.438661 4.230846 3.876196 16 C 1.537599 2.193077 2.451322 3.284058 2.844607 17 C 2.521526 3.502160 2.843786 3.854211 2.450803 18 H 3.311664 4.229170 3.876254 4.915720 3.438334 19 C 3.489759 4.339739 3.372536 4.153949 2.882860 20 O 4.624946 5.513992 4.292448 5.013237 3.534293 21 O 3.468162 4.011263 3.386935 3.888849 3.388289 22 C 2.509172 2.801275 2.884797 3.357157 3.376035 23 O 3.162882 3.022733 3.538643 3.681494 4.298001 6 7 8 9 10 6 H 0.000000 7 C 2.255878 0.000000 8 H 2.471577 1.118262 0.000000 9 C 3.301474 1.533590 2.201883 0.000000 10 H 3.321578 2.172461 2.513548 1.119478 0.000000 11 H 4.243686 2.178950 2.540294 1.119422 1.807148 12 C 3.861315 2.507172 3.491692 1.525443 2.182608 13 H 4.906711 3.271074 4.190449 2.184291 2.927391 14 H 4.131584 3.263407 4.170365 2.182637 2.301365 15 H 4.915954 3.310063 4.227488 3.341955 4.427594 16 C 3.855281 2.521370 3.502116 2.911687 3.935633 17 C 3.283441 1.537575 2.193119 2.473953 3.453635 18 H 4.229943 2.195370 2.531834 2.748198 3.760202 19 C 3.355270 2.509497 2.802926 3.829698 4.665796 20 O 3.676165 3.162477 3.024056 4.603517 5.300413 21 O 3.891179 3.469845 4.014250 4.639380 5.510526 22 C 4.158432 3.491598 4.342169 4.260067 5.199126 23 O 5.020480 4.627525 5.517241 5.285306 6.187399 11 12 13 14 15 11 H 0.000000 12 C 2.184239 0.000000 13 H 2.306165 1.119408 0.000000 14 H 2.928581 1.119486 1.807146 0.000000 15 H 3.425538 2.746801 2.503103 3.759726 0.000000 16 C 3.301406 2.473862 2.709973 3.453594 1.118851 17 C 2.708934 2.913336 3.305490 3.936254 2.222838 18 H 2.503461 3.346073 3.432976 4.431136 2.382052 19 C 4.141787 4.260297 4.736549 5.197650 3.184527 20 O 4.845348 5.285306 5.803967 6.185006 4.351221 21 O 5.076499 4.639134 5.077798 5.509099 3.155476 22 C 4.733479 3.829509 4.141771 4.665480 2.167326 23 O 5.800301 4.603154 4.843729 5.300555 2.896665 16 17 18 19 20 16 C 0.000000 17 C 1.548736 0.000000 18 H 2.222833 1.118853 0.000000 19 C 2.413267 1.512491 2.167288 0.000000 20 O 3.623856 2.507218 2.897597 1.219749 0.000000 21 O 2.401396 2.401504 3.154344 1.397629 2.221139 22 C 1.512417 2.413327 3.183062 2.283467 3.403292 23 O 2.507037 3.623887 4.349146 3.403383 4.420873 21 22 23 21 O 0.000000 22 C 1.397580 0.000000 23 O 2.221243 1.219749 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): 1.3094113 0.9030216 0.6704429 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 474.6214151649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000667 -0.000001 0.000351 Rot= 1.000000 0.000002 -0.000120 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159283181158 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.29D-05 Max=5.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.94D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.67D-06 Max=3.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.32D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.60D-08 Max=7.00D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.15D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.94D-09 Max=1.80D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135430 0.000005656 0.000440383 2 1 0.000002113 -0.000002520 0.000032000 3 6 0.002108645 0.000068225 0.000639284 4 1 0.000355264 -0.000057635 -0.000027039 5 6 0.002099285 -0.000054995 0.000642030 6 1 0.000353618 0.000059630 -0.000026055 7 6 0.000122827 -0.000004497 0.000448030 8 1 -0.000000702 0.000002834 0.000033126 9 6 -0.000039343 -0.000030403 -0.000196811 10 1 0.000009183 0.000002466 -0.000029411 11 1 -0.000021988 -0.000007070 -0.000014814 12 6 -0.000041636 0.000010102 -0.000220689 13 1 -0.000024693 0.000002515 -0.000018482 14 1 0.000010684 -0.000002218 -0.000034431 15 1 -0.000004057 -0.000015716 0.000067455 16 6 -0.000176352 -0.000021324 0.000928044 17 6 -0.000172855 0.000033336 0.000922467 18 1 -0.000002682 0.000017521 0.000066933 19 6 -0.000621220 0.000012382 -0.000119759 20 8 -0.000886730 -0.000056776 -0.000628334 21 8 -0.001676411 -0.000002757 -0.002192757 22 6 -0.000624354 -0.000010277 -0.000106437 23 8 -0.000904027 0.000051522 -0.000604732 ------------------------------------------------------------------- Cartesian Forces: Max 0.002192757 RMS 0.000577877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 71 Maximum DWI gradient std dev = 0.020517738 at pt 35 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25697 NET REACTION COORDINATE UP TO THIS POINT = 5.15969 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.144390 1.289489 0.083021 2 1 0 1.133239 2.406986 0.122261 3 6 0 0.986683 0.669337 1.443827 4 1 0 0.881922 1.311264 2.323119 5 6 0 0.988255 -0.674786 1.441246 6 1 0 0.885032 -1.320360 2.318044 7 6 0 1.146583 -1.289255 0.077947 8 1 0 1.137598 -2.406915 0.112761 9 6 0 2.454643 -0.760335 -0.524723 10 1 0 3.314651 -1.149287 0.077250 11 1 0 2.568337 -1.147974 -1.568608 12 6 0 2.453923 0.765362 -0.520598 13 1 0 2.568872 1.158816 -1.562157 14 1 0 3.312581 1.151893 0.084865 15 1 0 0.087365 1.191404 -1.836039 16 6 0 -0.003091 0.775083 -0.800974 17 6 0 -0.002727 -0.773442 -0.802811 18 1 0 0.086031 -1.187253 -1.839028 19 6 0 -1.347916 -1.141970 -0.218236 20 8 0 -1.885871 -2.210960 0.017702 21 8 0 -2.086957 -0.000602 0.105647 22 6 0 -1.349311 1.141747 -0.217771 23 8 0 -1.888899 2.210099 0.017335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118241 0.000000 3 C 1.503746 2.188021 0.000000 4 H 2.255527 2.471344 1.093708 0.000000 5 C 2.393226 3.355303 1.344127 2.175638 0.000000 6 H 3.445853 4.333148 2.175657 2.631630 1.093707 7 C 2.578750 3.696531 2.393174 3.445800 1.503737 8 H 3.696530 4.813913 3.355270 4.333117 2.188023 9 C 2.507567 3.492366 2.841489 3.856835 2.454108 10 H 3.264613 4.172250 3.254899 4.125095 2.738203 11 H 3.270586 4.190023 3.857333 4.902794 3.432169 12 C 1.534256 2.202818 2.453769 3.294833 2.840958 13 H 2.180100 2.540913 3.432033 4.238444 3.857574 14 H 2.172553 2.515192 2.736684 3.308063 3.252540 15 H 2.193106 2.531093 3.440762 4.236068 3.877482 16 C 1.537132 2.192423 2.455599 3.291002 2.848234 17 C 2.521163 3.501614 2.847442 3.860057 2.455111 18 H 3.308875 4.226329 3.877530 4.919298 3.440469 19 C 3.494902 4.343634 3.390227 4.177202 2.903418 20 O 4.630323 5.518277 4.310628 5.038024 3.556249 21 O 3.479433 4.020748 3.418597 3.930956 3.419836 22 C 2.516118 2.807046 2.905331 3.385743 3.393574 23 O 3.170597 3.030362 3.560589 3.715103 4.316028 6 7 8 9 10 6 H 0.000000 7 C 2.255529 0.000000 8 H 2.471369 1.118238 0.000000 9 C 3.295244 1.534271 2.202776 0.000000 10 H 3.309604 2.172582 2.514448 1.119495 0.000000 11 H 4.239021 2.180020 2.541446 1.119324 1.807162 12 C 3.856105 2.507757 3.492448 1.525702 2.182695 13 H 4.902815 3.271987 4.191460 2.184596 2.927658 14 H 4.122150 3.263556 4.170904 2.182721 2.301194 15 H 4.919515 3.307409 4.224774 3.336591 4.422090 16 C 3.861077 2.521060 3.501599 2.911061 3.934703 17 C 3.290436 1.537112 2.192453 2.473090 3.452647 18 H 4.235253 2.193164 2.530386 2.742258 3.754671 19 C 3.383873 2.516336 2.808456 3.833932 4.671927 20 O 3.709804 3.170008 3.031304 4.608536 5.308119 21 O 3.933087 3.480974 4.023450 4.647654 5.522468 22 C 4.181461 3.496672 4.345915 4.264060 5.204654 23 O 5.045006 4.632851 5.521377 5.289959 6.194029 11 12 13 14 15 11 H 0.000000 12 C 2.184553 0.000000 13 H 2.306800 1.119314 0.000000 14 H 2.928697 1.119503 1.807161 0.000000 15 H 3.420443 2.740892 2.496788 3.754124 0.000000 16 C 3.301462 2.472978 2.709547 3.452590 1.119315 17 C 2.708707 2.912506 3.305050 3.935245 2.221778 18 H 2.497301 3.340341 3.427127 4.425336 2.378660 19 C 4.142533 4.264190 4.737190 5.203260 3.181502 20 O 4.846265 5.289808 5.804832 6.191704 4.348114 21 O 5.078519 4.647416 5.079623 5.521203 3.149397 22 C 4.734507 3.833792 4.142442 4.671716 2.164554 23 O 5.801623 4.608334 4.844762 5.308461 2.894539 16 17 18 19 20 16 C 0.000000 17 C 1.548526 0.000000 18 H 2.221770 1.119314 0.000000 19 C 2.413137 1.512307 2.164537 0.000000 20 O 3.623747 2.507175 2.895482 1.219755 0.000000 21 O 2.401280 2.401372 3.148298 1.397785 2.221227 22 C 1.512243 2.413195 3.180083 2.283718 3.403526 23 O 2.507025 3.623782 4.346083 3.403604 4.421059 21 22 23 21 O 0.000000 22 C 1.397742 0.000000 23 O 2.221311 1.219756 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): 1.3090391 0.8986093 0.6680714 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 474.3076341763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000583 0.000000 0.000222 Rot= 1.000000 0.000003 -0.000150 0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159600313199 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.28D-05 Max=5.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.65D-06 Max=3.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.34D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=1.18D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=1.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232831 -0.000007861 0.000445012 2 1 0.000017675 -0.000002204 0.000036940 3 6 0.001512710 0.000037711 0.000538586 4 1 0.000226302 -0.000027903 0.000004343 5 6 0.001503310 -0.000024668 0.000541945 6 1 0.000224584 0.000029385 0.000005542 7 6 0.000222052 0.000009524 0.000453328 8 1 0.000015534 0.000002424 0.000038195 9 6 -0.000062235 -0.000019304 -0.000340312 10 1 0.000016862 0.000000875 -0.000067506 11 1 -0.000050472 -0.000002378 -0.000027467 12 6 -0.000063020 0.000005477 -0.000360366 13 1 -0.000052557 -0.000001458 -0.000029772 14 1 0.000017305 -0.000000712 -0.000072088 15 1 0.000006055 -0.000012985 0.000062904 16 6 -0.000061440 -0.000006879 0.000845971 17 6 -0.000058979 0.000014472 0.000842024 18 1 0.000007230 0.000014200 0.000062659 19 6 -0.000441408 0.000014009 -0.000069403 20 8 -0.000788144 0.000021728 -0.000544534 21 8 -0.001183095 -0.000002321 -0.001787623 22 6 -0.000443154 -0.000013596 -0.000057765 23 8 -0.000797943 -0.000027535 -0.000520613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787623 RMS 0.000454948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 47 Maximum DWI gradient std dev = 0.013683249 at pt 35 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25828 NET REACTION COORDINATE UP TO THIS POINT = 5.41796 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.147034 1.289569 0.087658 2 1 0 1.135851 2.407033 0.127125 3 6 0 1.002275 0.669392 1.449599 4 1 0 0.908197 1.311280 2.330093 5 6 0 1.003743 -0.674684 1.447063 6 1 0 0.911096 -1.320127 2.325105 7 6 0 1.149117 -1.289312 0.082684 8 1 0 1.139946 -2.406937 0.117800 9 6 0 2.453881 -0.760500 -0.528844 10 1 0 3.317638 -1.149337 0.067767 11 1 0 2.560953 -1.148337 -1.573330 12 6 0 2.453156 0.765380 -0.524939 13 1 0 2.561250 1.158715 -1.567253 14 1 0 3.315708 1.152005 0.074855 15 1 0 0.088606 1.189707 -1.828008 16 6 0 -0.003344 0.775110 -0.791871 17 6 0 -0.002951 -0.773398 -0.793743 18 1 0 0.087433 -1.185429 -1.831037 19 6 0 -1.352028 -1.142136 -0.218994 20 8 0 -1.892382 -2.210756 0.013162 21 8 0 -2.096613 -0.000628 0.091865 22 6 0 -1.353430 1.141913 -0.218400 23 8 0 -1.895469 2.209843 0.013015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118216 0.000000 3 C 1.503482 2.187733 0.000000 4 H 2.255223 2.470945 1.093682 0.000000 5 C 2.393075 3.355096 1.344079 2.175528 0.000000 6 H 3.445628 4.332823 2.175548 2.631414 1.093680 7 C 2.578887 3.696636 2.393019 3.445572 1.503473 8 H 3.696636 4.813980 3.355062 4.332792 2.187737 9 C 2.508129 3.492959 2.840068 3.854210 2.452443 10 H 3.264994 4.172707 3.252405 4.120457 2.735300 11 H 3.271305 4.190837 3.856386 4.900819 3.431039 12 C 1.534928 2.203520 2.452156 3.291825 2.839608 13 H 2.180793 2.541844 3.430923 4.236173 3.856590 14 H 2.173070 2.515869 2.734009 3.302662 3.250374 15 H 2.190894 2.530049 3.442125 4.239848 3.878082 16 C 1.536753 2.192143 2.458990 3.296217 2.851132 17 C 2.520945 3.501429 2.850387 3.864508 2.458534 18 H 3.306019 4.223667 3.878127 4.921606 3.441863 19 C 3.500363 4.348096 3.407137 4.198299 2.922997 20 O 4.636365 5.523329 4.328700 5.061240 3.578146 21 O 3.490827 4.030744 3.448982 3.969842 3.450090 22 C 2.523449 2.813617 2.924866 3.411518 3.410287 23 O 3.179512 3.039869 3.582413 3.746573 4.333869 6 7 8 9 10 6 H 0.000000 7 C 2.255228 0.000000 8 H 2.470976 1.118214 0.000000 9 C 3.292171 1.534933 2.203480 0.000000 10 H 3.303965 2.173085 2.515234 1.119470 0.000000 11 H 4.236665 2.180720 2.542293 1.119300 1.807145 12 C 3.853574 2.508283 3.493025 1.525885 2.182835 13 H 4.900828 3.272499 4.192061 2.184768 2.927886 14 H 4.117915 3.264079 4.171553 2.182859 2.301354 15 H 4.921798 3.304688 4.222242 3.329514 4.414945 16 C 3.865457 2.520884 3.501434 2.909509 3.933370 17 C 3.295695 1.536735 2.192162 2.471106 3.451064 18 H 4.239112 2.190957 2.529393 2.734291 3.747130 19 C 3.409670 2.523568 2.814797 3.837525 4.678468 20 O 3.741362 3.178775 3.040469 4.613786 5.317321 21 O 3.971744 3.492213 4.033152 4.655071 5.534820 22 C 4.202277 3.502035 4.350206 4.267455 5.210624 23 O 5.067865 4.638798 5.526245 5.294657 6.201901 11 12 13 14 15 11 H 0.000000 12 C 2.184732 0.000000 13 H 2.307060 1.119293 0.000000 14 H 2.928779 1.119477 1.807145 0.000000 15 H 3.412303 2.732972 2.486548 3.746531 0.000000 16 C 3.299386 2.470979 2.706568 3.450995 1.119787 17 C 2.705908 2.910765 3.302499 3.933845 2.220780 18 H 2.487185 3.332895 3.418240 4.417893 2.375139 19 C 4.140735 4.267510 4.735553 5.209337 3.178340 20 O 4.845399 5.294397 5.803954 6.199692 4.344810 21 O 5.077700 4.654848 5.078625 5.533721 3.142927 22 C 4.733231 3.837426 4.140581 4.678349 2.161618 23 O 5.801169 4.613719 4.844012 5.317819 2.892506 16 17 18 19 20 16 C 0.000000 17 C 1.548509 0.000000 18 H 2.220770 1.119785 0.000000 19 C 2.413084 1.512056 2.161621 0.000000 20 O 3.623803 2.507398 2.893447 1.219766 0.000000 21 O 2.400945 2.401019 3.141873 1.397885 2.220940 22 C 1.512001 2.413137 3.176981 2.284050 3.403599 23 O 2.507276 3.623838 4.342845 3.403663 4.420601 21 22 23 21 O 0.000000 22 C 1.397850 0.000000 23 O 2.221004 1.219767 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): 1.3086621 0.8942456 0.6657970 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 474.0056423502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000514 0.000000 0.000157 Rot= 1.000000 0.000003 -0.000165 0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159844441572 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.28D-05 Max=5.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=3.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.10D-08 Max=6.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.06D-08 Max=1.10D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.75D-09 Max=1.89D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214182 -0.000008767 0.000366645 2 1 0.000017887 -0.000002059 0.000031433 3 6 0.001090855 0.000026838 0.000411694 4 1 0.000154577 -0.000017175 0.000007888 5 6 0.001083160 -0.000013638 0.000415522 6 1 0.000153164 0.000018555 0.000009128 7 6 0.000205629 0.000010872 0.000375451 8 1 0.000016331 0.000002269 0.000032810 9 6 -0.000070890 -0.000017794 -0.000310743 10 1 0.000007375 0.000002479 -0.000069221 11 1 -0.000050366 0.000001233 -0.000017010 12 6 -0.000070989 0.000008056 -0.000326715 13 1 -0.000051905 -0.000004401 -0.000018325 14 1 0.000007126 -0.000002512 -0.000073136 15 1 0.000006265 -0.000009946 0.000050687 16 6 -0.000028933 -0.000003624 0.000675814 17 6 -0.000027190 0.000007755 0.000673543 18 1 0.000007275 0.000010671 0.000050671 19 6 -0.000320214 0.000011790 -0.000036210 20 8 -0.000616742 0.000040511 -0.000461097 21 8 -0.000785398 -0.000002005 -0.001325639 22 6 -0.000320913 -0.000013045 -0.000026183 23 8 -0.000620286 -0.000046063 -0.000437006 ------------------------------------------------------------------- Cartesian Forces: Max 0.001325639 RMS 0.000340984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.013168307 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 5.67674 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.149917 1.289664 0.092617 2 1 0 1.138870 2.407091 0.132399 3 6 0 1.017555 0.669477 1.455526 4 1 0 0.933237 1.311338 2.337028 5 6 0 1.018911 -0.674548 1.453060 6 1 0 0.935910 -1.319844 2.332174 7 6 0 1.151885 -1.289370 0.087791 8 1 0 1.142702 -2.406955 0.123341 9 6 0 2.452852 -0.760656 -0.533446 10 1 0 3.320865 -1.149437 0.056898 11 1 0 2.552311 -1.148644 -1.578624 12 6 0 2.452124 0.765383 -0.529782 13 1 0 2.552385 1.158525 -1.572949 14 1 0 3.319073 1.152176 0.063437 15 1 0 0.090062 1.187964 -1.819641 16 6 0 -0.003415 0.775157 -0.782410 17 6 0 -0.002990 -0.773395 -0.784302 18 1 0 0.089084 -1.183602 -1.822685 19 6 0 -1.355942 -1.142326 -0.219611 20 8 0 -1.899187 -2.210473 0.007988 21 8 0 -2.105592 -0.000661 0.078604 22 6 0 -1.357339 1.142081 -0.218863 23 8 0 -1.902283 2.209490 0.008147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118189 0.000000 3 C 1.503221 2.187392 0.000000 4 H 2.254950 2.470495 1.093682 0.000000 5 C 2.392927 3.354852 1.344028 2.175427 0.000000 6 H 3.445424 4.332464 2.175448 2.631188 1.093680 7 C 2.579040 3.696753 2.392870 3.445368 1.503213 8 H 3.696754 4.814056 3.354819 4.332435 2.187398 9 C 2.508666 3.493496 2.839255 3.852533 2.451491 10 H 3.265503 4.173211 3.251130 4.117666 2.733822 11 H 3.271865 4.191499 3.855789 4.899514 3.430334 12 C 1.535577 2.204161 2.451252 3.289937 2.838867 13 H 2.181336 2.542667 3.430239 4.234727 3.855961 14 H 2.173705 2.516515 2.732746 3.299509 3.249419 15 H 2.188691 2.529176 3.443224 4.243119 3.878439 16 C 1.536413 2.192008 2.462094 3.300863 2.853791 17 C 2.520793 3.501382 2.853108 3.868506 2.461675 18 H 3.303149 4.221076 3.878483 4.923468 3.442996 19 C 3.505908 4.352741 3.423770 4.218674 2.942205 20 O 4.642753 5.528758 4.347052 5.084310 3.600360 21 O 3.501924 4.040631 3.478368 4.007031 3.479335 22 C 2.530837 2.820407 2.943986 3.436272 3.426665 23 O 3.188909 3.050098 3.604442 3.777636 4.351876 6 7 8 9 10 6 H 0.000000 7 C 2.254957 0.000000 8 H 2.470529 1.118188 0.000000 9 C 3.290225 1.535574 2.204124 0.000000 10 H 3.300595 2.173709 2.515982 1.119422 0.000000 11 H 4.235139 2.181269 2.543036 1.119296 1.807100 12 C 3.851996 2.508790 3.493549 1.526044 2.182989 13 H 4.899520 3.272866 4.192524 2.184887 2.928080 14 H 4.115522 3.264728 4.172241 2.183011 2.301623 15 H 4.923630 3.301962 4.219796 3.321776 4.407146 16 C 3.869366 2.520762 3.501401 2.907568 3.931837 17 C 3.300388 1.536396 2.192018 2.468653 3.449209 18 H 4.242468 2.188756 2.528581 2.725512 3.738771 19 C 3.434488 2.530872 2.821369 3.840713 4.684980 20 O 3.772643 3.188078 3.050410 4.619022 5.327020 21 O 4.008685 3.503143 4.042730 4.661717 5.546765 22 C 4.222304 3.507449 4.354649 4.270471 5.216579 23 O 5.090446 4.645031 5.531435 5.299273 6.210157 11 12 13 14 15 11 H 0.000000 12 C 2.184858 0.000000 13 H 2.307176 1.119290 0.000000 14 H 2.928832 1.119427 1.807099 0.000000 15 H 3.403014 2.724270 2.474825 3.738151 0.000000 16 C 3.296469 2.468520 2.702599 3.449134 1.120266 17 C 2.702096 2.908643 3.299125 3.932250 2.219801 18 H 2.475535 3.324771 3.408193 4.409778 2.371569 19 C 4.137801 4.270472 4.732913 5.215421 3.175102 20 O 4.843620 5.298946 5.802242 6.208117 4.341281 21 O 5.075464 4.661516 5.076228 5.545832 3.136409 22 C 4.730934 3.840649 4.137604 4.684936 2.158603 23 O 5.799855 4.619056 4.842361 5.327619 2.890288 16 17 18 19 20 16 C 0.000000 17 C 1.548554 0.000000 18 H 2.219790 1.120262 0.000000 19 C 2.413050 1.511776 2.158623 0.000000 20 O 3.623902 2.507684 2.891203 1.219777 0.000000 21 O 2.400497 2.400555 3.135420 1.397965 2.220554 22 C 1.511730 2.413096 3.173829 2.284407 3.403627 23 O 2.507587 3.623934 4.339420 3.403679 4.419964 21 22 23 21 O 0.000000 22 C 1.397937 0.000000 23 O 2.220601 1.219779 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): 1.3082593 0.8899592 0.6635834 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 473.7124808384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000482 0.000001 0.000136 Rot= 1.000000 0.000004 -0.000171 0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160019819841 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=6.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.92D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.62D-06 Max=3.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.16D-07 Max=4.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.89D-08 Max=6.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.04D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.71D-09 Max=1.02D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158160 -0.000010639 0.000259437 2 1 0.000013199 -0.000002191 0.000022054 3 6 0.000733326 0.000024130 0.000274382 4 1 0.000102533 -0.000013959 -0.000001152 5 6 0.000727780 -0.000011033 0.000278520 6 1 0.000101506 0.000015286 0.000000118 7 6 0.000151946 0.000012981 0.000268486 8 1 0.000012168 0.000002423 0.000023506 9 6 -0.000059793 -0.000016421 -0.000217665 10 1 -0.000002539 0.000003638 -0.000054179 11 1 -0.000037769 0.000002933 -0.000003640 12 6 -0.000059597 0.000009525 -0.000229855 13 1 -0.000038826 -0.000005451 -0.000004279 14 1 -0.000003220 -0.000003866 -0.000057329 15 1 0.000003324 -0.000006766 0.000035728 16 6 -0.000024907 -0.000004089 0.000473298 17 6 -0.000023809 0.000005455 0.000472607 18 1 0.000004164 0.000007072 0.000035910 19 6 -0.000224645 0.000007582 -0.000014490 20 8 -0.000425746 0.000039439 -0.000362003 21 8 -0.000457943 -0.000001631 -0.000855180 22 6 -0.000224455 -0.000010387 -0.000006164 23 8 -0.000424855 -0.000044033 -0.000338111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000855180 RMS 0.000230078 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 = 0.000000035 at pt 47 Maximum DWI gradient std dev = 0.018030711 at pt 145 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 5.93560 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.152867 1.289775 0.097660 2 1 0 1.142003 2.407165 0.137737 3 6 0 1.032870 0.669628 1.461457 4 1 0 0.958162 1.311497 2.343829 5 6 0 1.034102 -0.674347 1.459109 6 1 0 0.960585 -1.319464 2.339207 7 6 0 1.154707 -1.289417 0.093077 8 1 0 1.145553 -2.406959 0.129130 9 6 0 2.451667 -0.760823 -0.538126 10 1 0 3.324039 -1.149544 0.045690 11 1 0 2.543241 -1.148989 -1.583956 12 6 0 2.450941 0.765369 -0.534761 13 1 0 2.543095 1.158266 -1.578767 14 1 0 3.322387 1.152362 0.051589 15 1 0 0.091434 1.186178 -1.811108 16 6 0 -0.003493 0.775190 -0.772763 17 6 0 -0.003025 -0.773413 -0.774650 18 1 0 0.090728 -1.181800 -1.814121 19 6 0 -1.359800 -1.142532 -0.220085 20 8 0 -1.906341 -2.210204 0.001856 21 8 0 -2.113882 -0.000709 0.066473 22 6 0 -1.361171 1.142231 -0.219129 23 8 0 -1.909370 2.209119 0.002501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118161 0.000000 3 C 1.502972 2.187048 0.000000 4 H 2.254697 2.470046 1.093690 0.000000 5 C 2.392786 3.354606 1.343977 2.175333 0.000000 6 H 3.445234 4.332107 2.175352 2.630966 1.093688 7 C 2.579197 3.696874 2.392732 3.445181 1.502964 8 H 3.696875 4.814133 3.354576 4.332081 2.187055 9 C 2.509195 3.494018 2.838575 3.851069 2.450697 10 H 3.266032 4.173719 3.250113 4.115281 2.732650 11 H 3.272391 4.192127 3.855272 4.898363 3.429727 12 C 1.536214 2.204783 2.450506 3.288301 2.838262 13 H 2.181842 2.543461 3.429651 4.233468 3.855414 14 H 2.174356 2.517147 2.731785 3.296854 3.248727 15 H 2.186496 2.528339 3.444242 4.246225 3.878723 16 C 1.536100 2.191920 2.465143 3.305383 2.856398 17 C 2.520666 3.501373 2.855804 3.872421 2.464777 18 H 3.300262 4.218483 3.878766 4.925193 3.444052 19 C 3.511492 4.357454 3.440403 4.238970 2.961360 20 O 4.649493 5.534524 4.366100 5.108091 3.623347 21 O 3.512544 4.050151 3.506761 4.042980 3.507566 22 C 2.538210 2.827241 2.962964 3.460739 3.442930 23 O 3.198679 3.060782 3.627032 3.809237 4.370367 6 7 8 9 10 6 H 0.000000 7 C 2.254704 0.000000 8 H 2.470081 1.118161 0.000000 9 C 3.288533 1.536207 2.204751 0.000000 10 H 3.297728 2.174353 2.516715 1.119365 0.000000 11 H 4.233801 2.181784 2.543753 1.119294 1.807039 12 C 3.850634 2.509292 3.494059 1.526196 2.183143 13 H 4.898367 3.273199 4.192954 2.184993 2.928262 14 H 4.113542 3.265401 4.172935 2.183162 2.301914 15 H 4.925320 3.299248 4.217383 3.313909 4.399207 16 C 3.873162 2.520656 3.501398 2.905547 3.930259 17 C 3.304969 1.536084 2.191922 2.466093 3.447287 18 H 4.245673 2.186558 2.527824 2.716509 3.730180 19 C 3.459114 2.538187 2.827989 3.843713 4.691378 20 O 3.804720 3.197841 3.060877 4.624340 5.337021 21 O 4.044352 3.513566 4.051898 4.667713 5.557988 22 C 4.242120 3.512837 4.359094 4.273302 5.222409 23 O 5.113486 4.651508 5.536855 5.303912 6.218605 11 12 13 14 15 11 H 0.000000 12 C 2.184970 0.000000 13 H 2.307261 1.119289 0.000000 14 H 2.928873 1.119370 1.807039 0.000000 15 H 3.393517 2.715403 2.462804 3.729590 0.000000 16 C 3.293380 2.465966 2.698425 3.447216 1.120751 17 C 2.698056 2.906432 3.295560 3.930604 2.218820 18 H 2.463508 3.316449 3.397853 4.401455 2.367980 19 C 4.134478 4.273272 4.729934 5.221419 3.171801 20 O 4.841462 5.303574 5.800210 6.216826 4.337436 21 O 5.072598 4.667544 5.073211 5.557231 3.130084 22 C 4.728305 3.843676 4.134267 4.691387 2.155549 23 O 5.798231 4.624433 4.840366 5.337643 2.887699 16 17 18 19 20 16 C 0.000000 17 C 1.548604 0.000000 18 H 2.218809 1.120745 0.000000 19 C 2.413023 1.511499 2.155579 0.000000 20 O 3.624009 2.507975 2.888541 1.219790 0.000000 21 O 2.400016 2.400057 3.129203 1.398039 2.220161 22 C 1.511463 2.413059 3.170667 2.284764 3.403654 23 O 2.507898 3.624032 4.335763 3.403695 4.419324 21 22 23 21 O 0.000000 22 C 1.398018 0.000000 23 O 2.220193 1.219792 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): 1.3078481 0.8857096 0.6613846 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 473.4237610788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000471 0.000001 0.000132 Rot= 1.000000 0.000006 -0.000173 0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160127767320 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=6.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.15D-07 Max=4.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.73D-08 Max=6.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.02D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-09 Max=1.03D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094344 -0.000013058 0.000145609 2 1 0.000007497 -0.000002344 0.000011747 3 6 0.000392020 0.000023770 0.000136142 4 1 0.000055264 -0.000013276 -0.000014151 5 6 0.000388463 -0.000011535 0.000140285 6 1 0.000054587 0.000014440 -0.000012855 7 6 0.000090335 0.000015419 0.000154330 8 1 0.000006942 0.000002605 0.000013174 9 6 -0.000038316 -0.000014181 -0.000110084 10 1 -0.000010235 0.000004144 -0.000033740 11 1 -0.000021316 0.000003624 0.000008225 12 6 -0.000038020 0.000009470 -0.000118937 13 1 -0.000022007 -0.000005566 0.000008135 14 1 -0.000011293 -0.000004594 -0.000036235 15 1 0.000000070 -0.000003546 0.000019988 16 6 -0.000024737 -0.000004295 0.000261982 17 6 -0.000024456 0.000003658 0.000262513 18 1 0.000000696 0.000003543 0.000020318 19 6 -0.000136664 -0.000002133 0.000002025 20 8 -0.000226507 0.000038858 -0.000238679 21 8 -0.000177499 -0.000001142 -0.000412198 22 6 -0.000135586 -0.000002526 0.000008455 23 8 -0.000223583 -0.000041334 -0.000216049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412198 RMS 0.000122347 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 = 0.000000026 at pt 63 Maximum DWI gradient std dev = 0.031152230 at pt 195 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25881 NET REACTION COORDINATE UP TO THIS POINT = 6.19441 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.155897 1.289943 0.102533 2 1 0 1.145283 2.407303 0.142702 3 6 0 1.048289 0.670068 1.467227 4 1 0 0.983217 1.312091 2.350262 5 6 0 1.049303 -0.673860 1.465205 6 1 0 0.985206 -1.318655 2.346286 7 6 0 1.157511 -1.289405 0.098606 8 1 0 1.148363 -2.406897 0.135336 9 6 0 2.450414 -0.761087 -0.542592 10 1 0 3.327057 -1.149624 0.034801 11 1 0 2.534164 -1.149666 -1.588919 12 6 0 2.449694 0.765254 -0.539860 13 1 0 2.533675 1.157678 -1.584731 14 1 0 3.325625 1.152567 0.039445 15 1 0 0.092426 1.184308 -1.802517 16 6 0 -0.003653 0.775176 -0.763025 17 6 0 -0.003091 -0.773467 -0.764820 18 1 0 0.092352 -1.180112 -1.805341 19 6 0 -1.363597 -1.142801 -0.220332 20 8 0 -1.914266 -2.210040 -0.006509 21 8 0 -2.120926 -0.000832 0.057211 22 6 0 -1.364873 1.142315 -0.218904 23 8 0 -1.916987 2.208702 -0.004576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118133 0.000000 3 C 1.502735 2.186723 0.000000 4 H 2.254461 2.469630 1.093699 0.000000 5 C 2.392647 3.354369 1.343930 2.175246 0.000000 6 H 3.445047 4.331763 2.175258 2.630750 1.093697 7 C 2.579351 3.696991 2.392611 3.445013 1.502730 8 H 3.696993 4.814207 3.354350 4.331748 2.186728 9 C 2.509718 3.494523 2.837875 3.849590 2.449892 10 H 3.266499 4.174149 3.248986 4.112784 2.731405 11 H 3.272968 4.192795 3.854774 4.897227 3.429122 12 C 1.536840 2.205381 2.449774 3.286699 2.837680 13 H 2.182344 2.544252 3.429079 4.232249 3.854867 14 H 2.174988 2.517720 2.730865 3.294268 3.248118 15 H 2.184341 2.527470 3.445192 4.249166 3.878970 16 C 1.535817 2.191857 2.468128 3.309796 2.858921 17 C 2.520558 3.501380 2.858536 3.876350 2.467887 18 H 3.297315 4.215814 3.879006 4.926840 3.445072 19 C 3.517149 4.362284 3.457101 4.259341 2.980441 20 O 4.657003 5.541026 4.386760 5.133730 3.648086 21 O 3.522176 4.058885 3.533013 4.076464 3.533521 22 C 2.545466 2.834050 2.981511 3.484675 3.458751 23 O 3.209082 3.072236 3.650543 3.841921 4.389567 6 7 8 9 10 6 H 0.000000 7 C 2.254464 0.000000 8 H 2.469654 1.118133 0.000000 9 C 3.286843 1.536833 2.205361 0.000000 10 H 3.294814 2.174981 2.517449 1.119307 0.000000 11 H 4.232454 2.182302 2.544431 1.119289 1.806972 12 C 3.849317 2.509780 3.494552 1.526343 2.183291 13 H 4.897232 3.273479 4.193318 2.185096 2.928479 14 H 4.111693 3.266106 4.173662 2.183308 2.302197 15 H 4.926911 3.296655 4.215096 3.306370 4.391563 16 C 3.876827 2.520556 3.501397 2.903643 3.928742 17 C 3.309523 1.535804 2.191854 2.463581 3.445400 18 H 4.248811 2.184382 2.527131 2.707504 3.721609 19 C 3.483581 2.545427 2.834498 3.846588 4.697593 20 O 3.838900 3.208494 3.072226 4.630042 5.347678 21 O 4.077326 3.522823 4.059989 4.672784 5.567832 22 C 4.261391 3.518024 4.363341 4.275994 5.227959 23 O 5.137269 4.658319 5.542535 5.308795 6.227352 11 12 13 14 15 11 H 0.000000 12 C 2.185081 0.000000 13 H 2.307348 1.119288 0.000000 14 H 2.928866 1.119313 1.806974 0.000000 15 H 3.384545 2.706774 2.451089 3.721211 0.000000 16 C 3.290537 2.463496 2.694354 3.445356 1.121233 17 C 2.694129 2.904208 3.291923 3.928970 2.217842 18 H 2.451574 3.308013 3.387328 4.393027 2.364422 19 C 4.131056 4.275975 4.726787 5.227333 3.168399 20 O 4.839106 5.308577 5.797973 6.226211 4.332904 21 O 5.069461 4.672681 5.069855 5.567366 3.124431 22 C 4.725739 3.846570 4.130907 4.697618 2.152513 23 O 5.796682 4.630116 4.838381 5.348116 2.884391 16 17 18 19 20 16 C 0.000000 17 C 1.548643 0.000000 18 H 2.217834 1.121229 0.000000 19 C 2.413006 1.511241 2.152541 0.000000 20 O 3.624124 2.508260 2.884972 1.219818 0.000000 21 O 2.399546 2.399567 3.123844 1.398096 2.219768 22 C 1.511217 2.413025 3.167641 2.285117 3.403709 23 O 2.508204 3.624127 4.331773 3.403728 4.418744 21 22 23 21 O 0.000000 22 C 1.398085 0.000000 23 O 2.219785 1.219815 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): 1.3074425 0.8814849 0.6591835 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 473.1391726412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000465 0.000004 0.000135 Rot= 1.000000 0.000014 -0.000172 0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160169928534 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=6.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.90D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.57D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.12D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.61D-08 Max=6.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.00D-08 Max=9.97D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.67D-09 Max=1.03D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030041 -0.000015585 0.000033363 2 1 0.000001607 -0.000002463 0.000001646 3 6 0.000057119 0.000022291 0.000003488 4 1 0.000009302 -0.000013352 -0.000027115 5 6 0.000055342 -0.000013693 0.000006735 6 1 0.000008907 0.000013710 -0.000025644 7 6 0.000028332 0.000017432 0.000039847 8 1 0.000001652 0.000002767 0.000002754 9 6 -0.000013067 -0.000011193 -0.000005194 10 1 -0.000015843 0.000004077 -0.000012370 11 1 -0.000004335 0.000003939 0.000018091 12 6 -0.000012719 0.000008992 -0.000010136 13 1 -0.000004911 -0.000005419 0.000019237 14 1 -0.000018150 -0.000005257 -0.000014781 15 1 -0.000002305 -0.000000346 0.000004065 16 6 -0.000019888 -0.000001800 0.000049872 17 6 -0.000021958 0.000000026 0.000050719 18 1 -0.000002152 0.000000254 0.000004494 19 6 -0.000056271 -0.000034580 0.000012510 20 8 -0.000001862 0.000058575 -0.000067721 21 8 0.000037759 -0.000000235 -0.000048984 22 6 -0.000052593 0.000023355 0.000015274 23 8 -0.000004008 -0.000051495 -0.000050147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067721 RMS 0.000026238 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 = 0.000000022 at pt 7 Maximum DWI gradient std dev = 0.113364941 at pt 308 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 6.45224 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000402 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.396065 1.361125 0.301869 2 1 0 1.234953 2.445402 0.186663 3 6 0 0.927113 0.700385 1.422937 4 1 0 0.416229 1.246398 2.230852 5 6 0 0.928728 -0.706429 1.419963 6 1 0 0.419173 -1.257057 2.225582 7 6 0 1.398919 -1.361219 0.296039 8 1 0 1.240943 -2.445512 0.176565 9 6 0 2.483223 -0.758432 -0.528852 10 1 0 3.461226 -1.126354 -0.107604 11 1 0 2.429587 -1.138713 -1.583331 12 6 0 2.482879 0.764378 -0.523969 13 1 0 2.432336 1.151695 -1.576007 14 1 0 3.459451 1.130011 -0.097361 15 1 0 0.239952 1.355950 -1.799775 16 6 0 -0.207555 0.698317 -1.050179 17 6 0 -0.206967 -0.697333 -1.050914 18 1 0 0.239212 -1.354257 -1.801991 19 6 0 -1.385048 -1.139618 -0.254596 20 8 0 -1.865058 -2.220065 0.047169 21 8 0 -2.073068 -0.000436 0.208491 22 6 0 -1.386323 1.139535 -0.254614 23 8 0 -1.867927 2.219494 0.046374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102219 0.000000 3 C 1.383216 2.160608 0.000000 4 H 2.166614 2.507315 1.100845 0.000000 5 C 2.396521 3.398359 1.406817 2.175714 0.000000 6 H 3.392619 4.304753 2.175734 2.503462 1.100845 7 C 2.722351 3.811720 2.396395 3.392469 1.383124 8 H 3.811856 4.890929 3.398323 4.304701 2.160539 9 C 2.522802 3.512078 2.891211 3.988455 2.493398 10 H 3.258851 4.219043 3.478686 4.513351 2.987196 11 H 3.297171 4.172039 3.831104 4.928525 3.385147 12 C 1.489725 2.210918 2.492979 3.477416 2.890938 13 H 2.155026 2.492872 3.385712 4.308809 3.832662 14 H 2.114323 2.599868 2.984731 3.833447 3.475534 15 H 2.398652 2.474443 3.359736 4.035966 3.885167 16 C 2.199761 2.581263 2.720989 3.384474 3.060401 17 C 2.938874 3.672536 3.059361 3.864771 2.719397 18 H 3.624615 4.402688 3.885218 4.801933 3.357990 19 C 3.781264 4.462229 3.397913 3.887817 2.888834 20 O 4.850229 5.603224 4.268253 4.689255 3.461344 21 O 3.727928 4.114074 3.311663 3.441096 3.313136 22 C 2.846130 2.961605 2.891197 3.072158 3.401655 23 O 3.384630 3.114255 3.466247 3.306997 4.274231 6 7 8 9 10 6 H 0.000000 7 C 2.166538 0.000000 8 H 2.507231 1.102236 0.000000 9 C 3.477906 1.489802 2.210681 0.000000 10 H 3.836004 2.114521 2.598189 1.126635 0.000000 11 H 4.308548 2.154952 2.493558 1.122237 1.800612 12 C 3.988121 2.523002 3.512342 1.522818 2.169191 13 H 4.930212 3.299582 4.175024 2.178924 2.899022 14 H 4.509706 3.256805 4.216773 2.169198 2.256389 15 H 4.802439 3.621967 4.399888 3.334384 4.404757 16 C 3.866121 2.938495 3.672426 3.103899 4.204501 17 C 3.382421 2.198613 2.580558 2.741058 3.811762 18 H 4.032763 2.397228 2.471637 2.647919 3.647501 19 C 3.069249 2.846538 2.964302 3.896670 4.848521 20 O 3.300088 3.384243 3.116860 4.623388 5.439620 21 O 3.443693 3.730159 4.118505 4.677394 5.656502 22 C 3.892922 3.783459 4.465536 4.318665 5.352999 23 O 4.697466 4.853465 5.607523 5.303907 6.294306 11 12 13 14 15 11 H 0.000000 12 C 2.178725 0.000000 13 H 2.290421 1.122209 0.000000 14 H 2.901006 1.126665 1.800508 0.000000 15 H 3.326363 2.647331 2.213220 3.648895 0.000000 16 C 3.257829 2.742207 2.729666 3.813287 1.092995 17 C 2.725748 3.106371 3.265050 4.206075 2.230807 18 H 2.211790 3.340059 3.337763 4.409908 2.710208 19 C 4.039428 4.319562 4.644208 5.352112 3.355005 20 O 4.719304 5.304494 5.698339 6.292400 4.542043 21 O 4.977971 4.677402 4.981014 5.655105 3.350070 22 C 4.638650 3.896668 4.040840 4.848334 2.253692 23 O 5.692286 4.623004 4.718536 5.439539 2.932086 16 17 18 19 20 16 C 0.000000 17 C 1.395650 0.000000 18 H 2.231117 1.093042 0.000000 19 C 2.323240 1.489165 2.253602 0.000000 20 O 3.531068 2.504749 2.932059 1.220180 0.000000 21 O 2.356404 2.356713 3.349851 1.409098 2.235184 22 C 1.488990 2.323588 3.354957 2.279154 3.406931 23 O 2.504644 3.531389 4.541826 3.406962 4.439560 21 22 23 21 O 0.000000 22 C 1.409120 0.000000 23 O 2.235275 1.220183 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): 1.2556711 0.8563248 0.6500759 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 468.4477536597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= -0.005971 -0.000018 -0.004601 Rot= 0.999999 -0.000035 0.001516 -0.000008 Ang= -0.17 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) = -0.522440043462E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-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=9.72D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=6.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.12D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.57D-05 Max=3.59D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.62D-06 Max=7.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=2.00D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.48D-07 Max=3.24D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 36 RMS=5.32D-08 Max=7.94D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.30D-08 Max=1.89D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006206228 0.002210305 0.006012342 2 1 0.000246164 0.000038838 0.000140105 3 6 0.000300797 0.001962305 -0.001008117 4 1 -0.000411719 -0.000150663 -0.000283615 5 6 0.000317357 -0.001856534 -0.000944560 6 1 -0.000398754 0.000148185 -0.000271339 7 6 0.006309122 -0.002281781 0.005881873 8 1 0.000233121 -0.000045213 0.000152427 9 6 -0.000157269 -0.000018206 0.000154547 10 1 0.000111223 0.000074869 -0.000227654 11 1 -0.000203355 -0.000021751 0.000048219 12 6 -0.000165236 0.000020942 0.000148551 13 1 -0.000227783 -0.000004952 0.000035741 14 1 0.000112110 -0.000071340 -0.000227612 15 1 0.000372531 0.000000263 0.000817761 16 6 -0.005449011 -0.001762583 -0.006408332 17 6 -0.005695582 0.001788407 -0.006352205 18 1 0.000381242 0.000040362 0.000815934 19 6 -0.000881068 -0.000091475 0.000102091 20 8 0.000227947 -0.000146841 0.000102153 21 8 -0.000618318 -0.000003971 0.001073955 22 6 -0.000851960 0.000042552 0.000120777 23 8 0.000242212 0.000128282 0.000116960 ------------------------------------------------------------------- Cartesian Forces: Max 0.006408332 RMS 0.002167947 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 = 0.000011052 at pt 1 Maximum DWI gradient std dev = 0.034054345 at pt 19 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 0.25886 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409092 1.365522 0.314835 2 1 0 1.241393 2.447564 0.190424 3 6 0 0.927883 0.704679 1.420466 4 1 0 0.405075 1.243793 2.225393 5 6 0 0.929602 -0.710610 1.417491 6 1 0 0.408356 -1.254413 2.220278 7 6 0 1.412050 -1.365664 0.308941 8 1 0 1.247252 -2.447690 0.180436 9 6 0 2.483031 -0.758424 -0.528526 10 1 0 3.464652 -1.124799 -0.113277 11 1 0 2.424446 -1.139175 -1.582419 12 6 0 2.482623 0.764336 -0.523677 13 1 0 2.426777 1.151809 -1.575246 14 1 0 3.462848 1.128596 -0.103252 15 1 0 0.252899 1.361611 -1.786616 16 6 0 -0.219579 0.693304 -1.063017 17 6 0 -0.219285 -0.692237 -1.063760 18 1 0 0.252213 -1.359583 -1.788927 19 6 0 -1.386917 -1.139594 -0.254624 20 8 0 -1.864773 -2.220425 0.047417 21 8 0 -2.074018 -0.000439 0.210260 22 6 0 -1.388093 1.139466 -0.254599 23 8 0 -1.867601 2.219796 0.046641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102005 0.000000 3 C 1.375025 2.156140 0.000000 4 H 2.161735 2.507906 1.100854 0.000000 5 C 2.399184 3.402494 1.415293 2.178882 0.000000 6 H 3.390611 4.303358 2.178910 2.498214 1.100857 7 C 2.731194 3.818884 2.399214 3.390583 1.375040 8 H 3.819010 4.895267 3.402514 4.303273 2.156073 9 C 2.525024 3.512394 2.890973 3.988840 2.490464 10 H 3.257346 4.218635 3.483469 4.521130 2.990198 11 H 3.302124 4.172203 3.828422 4.925021 3.379007 12 C 1.488958 2.209943 2.490074 3.479004 2.890583 13 H 2.157258 2.490322 3.379482 4.305879 3.829701 14 H 2.109229 2.600151 2.987888 3.845236 3.480327 15 H 2.398519 2.462742 3.342534 4.016622 3.875348 16 C 2.236722 2.604416 2.735778 3.392178 3.073192 17 C 2.964204 3.683057 3.072254 3.867372 2.734389 18 H 3.631857 4.403485 3.875295 4.787035 3.340829 19 C 3.797046 4.469204 3.400819 3.878434 2.888988 20 O 4.862995 5.608818 4.270880 4.679380 3.459071 21 O 3.742838 4.121294 3.312581 3.428523 3.314133 22 C 2.863495 2.970415 2.891129 3.062139 3.404464 23 O 3.396827 3.120641 3.463770 3.296149 4.276781 6 7 8 9 10 6 H 0.000000 7 C 2.161710 0.000000 8 H 2.507711 1.102021 0.000000 9 C 3.479397 1.488990 2.209840 0.000000 10 H 3.847496 2.109374 2.598687 1.127050 0.000000 11 H 4.305625 2.157193 2.491115 1.122094 1.800170 12 C 3.988386 2.525129 3.512694 1.522767 2.168326 13 H 4.926452 3.304164 4.174936 2.178940 2.897841 14 H 4.517460 3.255305 4.216535 2.168351 2.253417 15 H 4.787791 3.629465 4.400999 3.324278 4.392909 16 C 3.868841 2.963753 3.682880 3.114048 4.216760 17 C 3.390411 2.235859 2.603914 2.755606 3.829088 18 H 4.013623 2.397146 2.460176 2.631835 3.630798 19 C 3.059629 2.864076 2.973085 3.898309 4.853650 20 O 3.289623 3.396554 3.123146 4.623046 5.443252 21 O 3.431444 3.745163 4.125622 4.678359 5.660894 22 C 3.883671 3.799218 4.472357 4.320026 5.356865 23 O 4.687730 4.866255 5.612988 5.303641 6.296413 11 12 13 14 15 11 H 0.000000 12 C 2.178915 0.000000 13 H 2.290997 1.122074 0.000000 14 H 2.899827 1.127069 1.800208 0.000000 15 H 3.318319 2.631238 2.194182 3.632049 0.000000 16 C 3.258624 2.756416 2.734192 3.830261 1.092459 17 C 2.730947 3.116664 3.265542 4.218544 2.227952 18 H 2.193131 3.329657 3.328886 4.397808 2.721195 19 C 4.036029 4.320958 4.640995 5.356102 3.360361 20 O 4.714114 5.304224 5.694067 6.294616 4.547438 21 O 4.974595 4.678303 4.977234 5.659496 3.355181 22 C 4.635813 3.898149 4.037015 4.853314 2.255943 23 O 5.688427 4.622562 4.713045 5.443058 2.931524 16 17 18 19 20 16 C 0.000000 17 C 1.385541 0.000000 18 H 2.227977 1.092487 0.000000 19 C 2.318554 1.489361 2.255932 0.000000 20 O 3.525556 2.505535 2.931695 1.219742 0.000000 21 O 2.354030 2.354092 3.354903 1.409219 2.235764 22 C 1.489303 2.318618 3.360061 2.279060 3.406949 23 O 2.505493 3.525603 4.546964 3.406952 4.440223 21 22 23 21 O 0.000000 22 C 1.409244 0.000000 23 O 2.235805 1.219749 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): 1.2530396 0.8538367 0.6487777 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 468.1873119257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000126 0.000001 0.000120 Rot= 1.000000 0.000001 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) = -0.540884823429E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.39D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.00D-04 Max=6.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.77D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.32D-05 Max=3.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.70D-06 Max=5.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.99D-07 Max=2.58D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=3.76D-08 Max=4.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=8.29D-09 Max=1.07D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.01D-09 Max=3.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010101865 0.003588709 0.009278799 2 1 0.000493655 0.000152383 0.000305708 3 6 0.000360275 0.002580049 -0.001314737 4 1 -0.000673256 -0.000197400 -0.000394275 5 6 0.000404917 -0.002556462 -0.001329517 6 1 -0.000665993 0.000197087 -0.000388632 7 6 0.010142986 -0.003599738 0.009273807 8 1 0.000493792 -0.000152374 0.000306502 9 6 -0.000026942 -0.000018021 0.000366138 10 1 0.000231903 0.000119643 -0.000416934 11 1 -0.000372536 -0.000032663 0.000082553 12 6 -0.000054060 0.000001912 0.000342261 13 1 -0.000379977 0.000025940 0.000078990 14 1 0.000231137 -0.000113893 -0.000424936 15 1 0.000613692 0.000105169 0.001015240 16 6 -0.008999088 -0.002626329 -0.010063807 17 6 -0.009059868 0.002653316 -0.010080604 18 1 0.000615328 -0.000105355 0.001016824 19 6 -0.001616026 0.000068639 -0.000124292 20 8 0.000354005 -0.000331692 0.000299826 21 8 -0.000989546 0.000001994 0.001957428 22 6 -0.001578151 -0.000074226 -0.000099595 23 8 0.000371889 0.000313310 0.000313254 ------------------------------------------------------------------- Cartesian Forces: Max 0.010142986 RMS 0.003439419 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 = 0.000012850 at pt 14 Maximum DWI gradient std dev = 0.023133915 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 0.51764 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422521 1.370148 0.327386 2 1 0 1.250255 2.450486 0.196070 3 6 0 0.928420 0.708218 1.418562 4 1 0 0.394069 1.241254 2.219966 5 6 0 0.930187 -0.714124 1.415574 6 1 0 0.397455 -1.251876 2.214910 7 6 0 1.425532 -1.370308 0.321483 8 1 0 1.256126 -2.450611 0.186089 9 6 0 2.483191 -0.758426 -0.527984 10 1 0 3.469007 -1.123061 -0.120255 11 1 0 2.418279 -1.139542 -1.581291 12 6 0 2.482753 0.764321 -0.523165 13 1 0 2.420520 1.152089 -1.574186 14 1 0 3.467203 1.126946 -0.110329 15 1 0 0.263955 1.366500 -1.774831 16 6 0 -0.231805 0.689319 -1.076213 17 6 0 -0.231573 -0.688227 -1.076969 18 1 0 0.263309 -1.364497 -1.777128 19 6 0 -1.389252 -1.139451 -0.255037 20 8 0 -1.864428 -2.220805 0.047799 21 8 0 -2.075008 -0.000436 0.212368 22 6 0 -1.390387 1.139318 -0.254980 23 8 0 -1.867242 2.220166 0.047037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101839 0.000000 3 C 1.368559 2.152571 0.000000 4 H 2.157820 2.508277 1.100866 0.000000 5 C 2.402236 3.406522 1.422347 2.181278 0.000000 6 H 3.389472 4.302379 2.181298 2.493137 1.100872 7 C 2.740465 3.826869 2.402286 3.389456 1.368569 8 H 3.826990 4.901111 3.406551 4.302287 2.152500 9 C 2.527351 3.513047 2.890917 3.989283 2.488212 10 H 3.256467 4.218194 3.489431 4.530106 2.995264 11 H 3.306528 4.172720 3.825313 4.920891 3.372922 12 C 1.488138 2.208960 2.487852 3.480637 2.890497 13 H 2.158593 2.487802 3.373414 4.302330 3.826553 14 H 2.105104 2.600095 2.993036 3.858431 3.486312 15 H 2.400335 2.456067 3.327554 3.998878 3.866724 16 C 2.273855 2.630004 2.751433 3.400169 3.086889 17 C 2.990844 3.697021 3.085988 3.870931 2.750115 18 H 3.640197 4.407003 3.866647 4.773238 3.325817 19 C 3.813577 4.478632 3.403883 3.869578 2.889921 20 O 4.876182 5.616423 4.272958 4.669580 3.456989 21 O 3.758250 4.130940 3.313257 3.415931 3.314853 22 C 2.881820 2.982550 2.891964 3.052873 3.407501 23 O 3.409350 3.129544 3.461617 3.285334 4.278851 6 7 8 9 10 6 H 0.000000 7 C 2.157785 0.000000 8 H 2.508067 1.101855 0.000000 9 C 3.480984 1.488165 2.208864 0.000000 10 H 3.860572 2.105244 2.598668 1.127402 0.000000 11 H 4.302034 2.158552 2.488601 1.122016 1.799702 12 C 3.988806 2.527408 3.513324 1.522755 2.167313 13 H 4.922305 3.308481 4.175384 2.179113 2.896471 14 H 4.526465 3.254407 4.216117 2.167336 2.250030 15 H 4.774071 3.637845 4.404538 3.315863 4.382681 16 C 3.872428 2.990383 3.696824 3.125336 4.230199 17 C 3.398507 2.273082 2.629556 2.770606 3.846904 18 H 3.995879 2.398951 2.453477 2.618312 3.616630 19 C 3.050508 2.882478 2.985257 3.900704 4.860155 20 O 3.278919 3.409118 3.132059 4.622971 5.447826 21 O 3.418969 3.760616 4.135275 4.679726 5.666305 22 C 3.874861 3.815749 4.481760 4.322102 5.361923 23 O 4.677991 4.879466 5.620580 5.303670 6.299262 11 12 13 14 15 11 H 0.000000 12 C 2.179101 0.000000 13 H 2.291643 1.121998 0.000000 14 H 2.898438 1.127419 1.799737 0.000000 15 H 3.310410 2.617700 2.176466 3.617838 0.000000 16 C 3.259261 2.771338 2.738058 3.848001 1.091980 17 C 2.734912 3.127964 3.266127 4.232044 2.225863 18 H 2.175512 3.321177 3.320836 4.387533 2.730999 19 C 4.031903 4.323038 4.637421 5.361217 3.364916 20 O 4.707934 5.304240 5.689291 6.297518 4.552006 21 O 4.970352 4.679641 4.972912 5.664912 3.359795 22 C 4.632304 3.900482 4.032800 4.859759 2.257966 23 O 5.683729 4.622453 4.706809 5.447586 2.930862 16 17 18 19 20 16 C 0.000000 17 C 1.377546 0.000000 18 H 2.225889 1.092004 0.000000 19 C 2.314825 1.489764 2.257956 0.000000 20 O 3.521035 2.506016 2.931021 1.219356 0.000000 21 O 2.352360 2.352381 3.359536 1.409285 2.236396 22 C 1.489710 2.314830 3.364630 2.278770 3.406878 23 O 2.505960 3.521016 4.551553 3.406868 4.440972 21 22 23 21 O 0.000000 22 C 1.409312 0.000000 23 O 2.236420 1.219359 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): 1.2500816 0.8510744 0.6473530 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 467.8826926710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000141 0.000000 0.000113 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) = -0.565041184234E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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=9.87D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=6.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=1.63D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.12D-05 Max=3.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.97D-06 Max=4.70D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.12D-07 Max=1.14D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.68D-07 Max=1.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=2.97D-08 Max=2.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=7.39D-09 Max=1.01D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.87D-09 Max=2.82D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011900523 0.004197215 0.010500609 2 1 0.000771811 0.000250110 0.000505592 3 6 0.000251806 0.002445451 -0.001186407 4 1 -0.000768556 -0.000207310 -0.000434623 5 6 0.000288217 -0.002427926 -0.001193098 6 1 -0.000762275 0.000207111 -0.000430185 7 6 0.011946467 -0.004211750 0.010492433 8 1 0.000773323 -0.000250269 0.000505944 9 6 0.000359968 -0.000033663 0.000621104 10 1 0.000338878 0.000143551 -0.000577621 11 1 -0.000496875 -0.000021118 0.000109702 12 6 0.000337218 0.000022102 0.000595088 13 1 -0.000502365 0.000014994 0.000104744 14 1 0.000339032 -0.000136947 -0.000584063 15 1 0.000567565 0.000145851 0.000964338 16 6 -0.010491997 -0.002380856 -0.011777584 17 6 -0.010537087 0.002397042 -0.011787242 18 1 0.000570243 -0.000147113 0.000967301 19 6 -0.002313797 0.000166448 -0.000591041 20 8 0.000439059 -0.000470995 0.000526048 21 8 -0.001181842 0.000003279 0.002688334 22 6 -0.002282875 -0.000169052 -0.000563426 23 8 0.000453560 0.000463848 0.000544054 ------------------------------------------------------------------- Cartesian Forces: Max 0.011946467 RMS 0.003983425 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 = 0.000009569 at pt 45 Maximum DWI gradient std dev = 0.014317376 at pt 25 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 0.77642 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436211 1.374832 0.339552 2 1 0 1.262131 2.454228 0.204013 3 6 0 0.928721 0.711043 1.417138 4 1 0 0.383398 1.238861 2.214629 5 6 0 0.930527 -0.716931 1.414144 6 1 0 0.386865 -1.249486 2.209626 7 6 0 1.439273 -1.375010 0.333641 8 1 0 1.268029 -2.454356 0.194034 9 6 0 2.483850 -0.758447 -0.527183 10 1 0 3.474376 -1.121286 -0.128608 11 1 0 2.411124 -1.139685 -1.579930 12 6 0 2.483388 0.764331 -0.522394 13 1 0 2.413301 1.152156 -1.572896 14 1 0 3.472578 1.125265 -0.118759 15 1 0 0.272322 1.370805 -1.765114 16 6 0 -0.244052 0.686319 -1.089623 17 6 0 -0.243864 -0.685212 -1.090385 18 1 0 0.271722 -1.368834 -1.767383 19 6 0 -1.392175 -1.139233 -0.256006 20 8 0 -1.864050 -2.221247 0.048342 21 8 0 -2.076022 -0.000433 0.214865 22 6 0 -1.393278 1.139099 -0.255917 23 8 0 -1.866852 2.220605 0.047597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101712 0.000000 3 C 1.363582 2.149774 0.000000 4 H 2.154720 2.508359 1.100891 0.000000 5 C 2.405398 3.410371 1.427979 2.182946 0.000000 6 H 3.389005 4.301868 2.182961 2.488355 1.100897 7 C 2.749851 3.835524 2.405462 3.388999 1.363590 8 H 3.835641 4.908597 3.410405 4.301770 2.149702 9 C 2.529754 3.514046 2.891057 3.989821 2.486621 10 H 3.256362 4.217696 3.496730 4.540396 3.002458 11 H 3.310237 4.173590 3.821667 4.916080 3.366804 12 C 1.487361 2.207915 2.486286 3.482303 2.890622 13 H 2.159108 2.485556 3.367323 4.298066 3.822894 14 H 2.102171 2.599308 3.000295 3.873065 3.493637 15 H 2.405052 2.455807 3.315551 3.983479 3.859995 16 C 2.310817 2.658492 2.767645 3.408383 3.101225 17 C 3.018469 3.714777 3.100347 3.875388 2.766381 18 H 3.650057 4.413968 3.859885 4.761194 3.313777 19 C 3.830794 4.491093 3.407270 3.861610 2.891830 20 O 4.889613 5.626483 4.274517 4.660061 3.455147 21 O 3.773948 4.143518 3.313630 3.403477 3.315265 22 C 2.901063 2.998716 2.893791 3.044689 3.410869 23 O 3.422104 3.141589 3.459718 3.274672 4.280409 6 7 8 9 10 6 H 0.000000 7 C 2.154678 0.000000 8 H 2.508141 1.101726 0.000000 9 C 3.482612 1.487383 2.207823 0.000000 10 H 3.875112 2.102306 2.597911 1.127677 0.000000 11 H 4.297722 2.159080 2.486358 1.122012 1.799216 12 C 3.989336 2.529773 3.514301 1.522785 2.166258 13 H 4.917499 3.312126 4.176196 2.179196 2.894889 14 H 4.536788 3.254285 4.215633 2.166279 2.246573 15 H 4.762101 3.647746 4.411525 3.310143 4.375136 16 C 3.876911 3.018002 3.714566 3.137696 4.244724 17 C 3.406801 2.310113 2.658086 2.786213 3.865292 18 H 3.980465 2.403646 2.453191 2.608482 3.606086 19 C 3.042446 2.901788 3.001461 3.904114 4.868251 20 O 3.268346 3.421908 3.144119 4.623337 5.453440 21 O 3.406614 3.776357 4.147873 4.681629 5.672848 22 C 3.866931 3.832971 4.494210 4.325088 5.368389 23 O 4.668527 4.892927 5.630646 5.304124 6.303015 11 12 13 14 15 11 H 0.000000 12 C 2.179193 0.000000 13 H 2.291853 1.121996 0.000000 14 H 2.896844 1.127693 1.799252 0.000000 15 H 3.303230 2.607868 2.160682 3.607273 0.000000 16 C 3.259548 2.786891 2.740818 3.866341 1.091537 17 C 2.737730 3.140333 3.266384 4.246625 2.224616 18 H 2.159789 3.315397 3.313544 4.379951 2.739640 19 C 4.027140 4.326027 4.633175 5.367738 3.368716 20 O 4.700868 5.304680 5.683660 6.301322 4.555826 21 O 4.965246 4.681521 4.967753 5.671461 3.363827 22 C 4.628104 3.903845 4.027983 4.867809 2.259554 23 O 5.678158 4.622793 4.699712 5.453160 2.929871 16 17 18 19 20 16 C 0.000000 17 C 1.371531 0.000000 18 H 2.224642 1.091556 0.000000 19 C 2.312086 1.490282 2.259542 0.000000 20 O 3.517570 2.506213 2.930015 1.219036 0.000000 21 O 2.351474 2.351468 3.363589 1.409337 2.237114 22 C 1.490233 2.312055 3.368454 2.278332 3.406776 23 O 2.506149 3.517508 4.555406 3.406759 4.441853 21 22 23 21 O 0.000000 22 C 1.409364 0.000000 23 O 2.237128 1.219036 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): 1.2468438 0.8480240 0.6457946 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 467.5326728384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000156 0.000000 0.000101 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) = -0.591086896650E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.94D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.00D-05 Max=2.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.56D-06 Max=5.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.27D-07 Max=7.91D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.65D-07 Max=1.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.70D-08 Max=2.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.65D-09 Max=8.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012265069 0.004187677 0.010434283 2 1 0.001012588 0.000319602 0.000688375 3 6 0.000090843 0.001971566 -0.000904782 4 1 -0.000752292 -0.000191221 -0.000425371 5 6 0.000121993 -0.001960289 -0.000906733 6 1 -0.000747168 0.000190894 -0.000421228 7 6 0.012308369 -0.004201412 0.010426997 8 1 0.001015195 -0.000320029 0.000688400 9 6 0.000851342 -0.000048002 0.000856790 10 1 0.000412168 0.000142287 -0.000687832 11 1 -0.000573975 0.000000041 0.000132792 12 6 0.000831727 0.000040520 0.000830446 13 1 -0.000578106 -0.000005667 0.000127429 14 1 0.000412699 -0.000134916 -0.000693152 15 1 0.000391422 0.000144938 0.000763521 16 6 -0.010718959 -0.001790910 -0.012053679 17 6 -0.010749966 0.001798520 -0.012058135 18 1 0.000394451 -0.000146982 0.000767076 19 6 -0.002884471 0.000234543 -0.001145232 20 8 0.000472672 -0.000551250 0.000742671 21 8 -0.001202506 0.000004020 0.003191454 22 6 -0.002858567 -0.000235249 -0.001118443 23 8 0.000485471 0.000551318 0.000764354 ------------------------------------------------------------------- Cartesian Forces: Max 0.012308369 RMS 0.004057299 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 = 0.000006056 at pt 45 Maximum DWI gradient std dev = 0.010465563 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 1.03520 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450018 1.379369 0.351337 2 1 0 1.277086 2.458672 0.214308 3 6 0 0.928821 0.713244 1.416082 4 1 0 0.373313 1.236691 2.209467 5 6 0 0.930660 -0.719122 1.413087 6 1 0 0.376847 -1.247321 2.204514 7 6 0 1.453127 -1.379562 0.345419 8 1 0 1.283023 -2.458806 0.204329 9 6 0 2.485080 -0.758477 -0.526118 10 1 0 3.480652 -1.119654 -0.138207 11 1 0 2.403082 -1.139553 -1.578311 12 6 0 2.484597 0.764355 -0.521360 13 1 0 2.405209 1.151953 -1.571353 14 1 0 3.478865 1.123737 -0.128421 15 1 0 0.277776 1.374501 -1.757857 16 6 0 -0.256266 0.684107 -1.103065 17 6 0 -0.256108 -0.682995 -1.103828 18 1 0 0.277225 -1.372567 -1.760089 19 6 0 -1.395715 -1.138958 -0.257607 20 8 0 -1.863656 -2.221737 0.049063 21 8 0 -2.077023 -0.000430 0.217735 22 6 0 -1.396791 1.138823 -0.257490 23 8 0 -1.866448 2.221096 0.048338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101625 0.000000 3 C 1.359798 2.147572 0.000000 4 H 2.152278 2.508128 1.100930 0.000000 5 C 2.408466 3.414009 1.432370 2.184047 0.000000 6 H 3.389021 4.301829 2.184060 2.484019 1.100936 7 C 2.758939 3.844506 2.408538 3.389020 1.359805 8 H 3.844618 4.917492 3.414046 4.301727 2.147500 9 C 2.532127 3.515328 2.891375 3.990449 2.485616 10 H 3.257030 4.217154 3.505307 4.551868 3.011544 11 H 3.313131 4.174755 3.817419 4.910577 3.360543 12 C 1.486673 2.206808 2.485304 3.483970 2.890936 13 H 2.158898 2.483699 3.361094 4.293062 3.818651 14 H 2.100413 2.597565 3.009438 3.888822 3.502245 15 H 2.413063 2.462414 3.306812 3.970867 3.855438 16 C 2.347356 2.689930 2.784130 3.416810 3.115905 17 C 3.046591 3.736073 3.115042 3.880630 2.782909 18 H 3.661518 4.424519 3.855288 4.751299 3.304998 19 C 3.848503 4.506607 3.411063 3.854818 2.894737 20 O 4.903037 5.638953 4.275603 4.651032 3.453493 21 O 3.789686 4.158996 3.313679 3.391403 3.315350 22 C 2.921105 3.018976 2.896624 3.037881 3.414647 23 O 3.435005 3.156864 3.458015 3.264362 4.281499 6 7 8 9 10 6 H 0.000000 7 C 2.152232 0.000000 8 H 2.507906 1.101639 0.000000 9 C 3.484246 1.486691 2.206720 0.000000 10 H 3.890791 2.100549 2.596196 1.127869 0.000000 11 H 4.292669 2.158878 2.484505 1.122075 1.798737 12 C 3.989968 2.532117 3.515562 1.522840 2.165277 13 H 4.912020 3.314973 4.177311 2.179137 2.893214 14 H 4.548299 3.254942 4.215099 2.165295 2.243413 15 H 4.752278 3.659246 4.422097 3.307411 4.370640 16 C 3.882180 3.046122 3.735853 3.151015 4.260172 17 C 3.415292 2.346701 2.689555 2.802420 3.884131 18 H 3.967832 2.411630 2.459773 2.602770 3.599502 19 C 3.035747 2.921888 3.021758 3.908635 4.877867 20 O 3.258114 3.434841 3.159415 4.624226 5.459972 21 O 3.394630 3.792133 4.163377 4.684094 5.680415 22 C 3.860173 3.850688 4.509725 4.329068 5.376282 23 O 4.659547 4.906381 5.643136 5.305059 6.307685 11 12 13 14 15 11 H 0.000000 12 C 2.179141 0.000000 13 H 2.291518 1.122060 0.000000 14 H 2.895164 1.127885 1.798773 0.000000 15 H 3.296912 2.602165 2.147156 3.600682 0.000000 16 C 3.259406 2.803062 2.742558 3.885153 1.091145 17 C 2.739502 3.153658 3.266225 4.262127 2.223978 18 H 2.146300 3.312609 3.307135 4.375429 2.747069 19 C 4.021829 4.330010 4.628306 5.375686 3.371765 20 O 4.693029 5.305604 5.677212 6.306047 4.558905 21 O 4.959307 4.683966 4.961776 5.679038 3.367266 22 C 4.623267 3.908328 4.022637 4.877388 2.260713 23 O 5.671758 4.623661 4.691856 5.459653 2.928611 16 17 18 19 20 16 C 0.000000 17 C 1.367102 0.000000 18 H 2.224006 1.091161 0.000000 19 C 2.310131 1.490870 2.260697 0.000000 20 O 3.514972 2.506211 2.928736 1.218781 0.000000 21 O 2.351225 2.351203 3.367051 1.409389 2.237896 22 C 1.490826 2.310080 3.371530 2.277781 3.406655 23 O 2.506142 3.514886 4.558526 3.406634 4.442834 21 22 23 21 O 0.000000 22 C 1.409415 0.000000 23 O 2.237904 1.218779 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): 1.2434309 0.8447081 0.6441190 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 467.1440517608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000172 0.000000 0.000088 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) = -0.616778622610E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.99D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.85D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.89D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.39D-06 Max=5.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.28D-07 Max=8.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.68D-07 Max=2.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.46D-08 Max=1.78D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.20D-09 Max=4.19D-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 6 0.011784112 0.003777646 0.009731046 2 1 0.001183539 0.000349150 0.000822989 3 6 -0.000043421 0.001462128 -0.000653977 4 1 -0.000672054 -0.000161250 -0.000387640 5 6 -0.000017010 -0.001455478 -0.000651761 6 1 -0.000667815 0.000160922 -0.000383839 7 6 0.011822465 -0.003789930 0.009725351 8 1 0.001186734 -0.000349728 0.000822768 9 6 0.001325204 -0.000051727 0.001033252 10 1 0.000445682 0.000120692 -0.000740819 11 1 -0.000604360 0.000023450 0.000151861 12 6 0.001308420 0.000047980 0.001007649 13 1 -0.000607622 -0.000028546 0.000146339 14 1 0.000446471 -0.000112913 -0.000745266 15 1 0.000186383 0.000124624 0.000516146 16 6 -0.010259337 -0.001240151 -0.011471949 17 6 -0.010278966 0.001240766 -0.011472053 18 1 0.000189393 -0.000126944 0.000520014 19 6 -0.003280631 0.000262634 -0.001648702 20 8 0.000454782 -0.000568944 0.000916405 21 8 -0.001110071 0.000004379 0.003446044 22 6 -0.003258998 -0.000262311 -0.001624865 23 8 0.000467102 0.000573550 0.000941006 ------------------------------------------------------------------- Cartesian Forces: Max 0.011822465 RMS 0.003874496 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 = 0.000003422 at pt 34 Maximum DWI gradient std dev = 0.008111864 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25878 NET REACTION COORDINATE UP TO THIS POINT = 1.29398 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463831 1.383581 0.362753 2 1 0 1.294906 2.463604 0.226782 3 6 0 0.928769 0.714940 1.415279 4 1 0 0.364045 1.234808 2.204567 5 6 0 0.930639 -0.720811 1.412288 6 1 0 0.367638 -1.245442 2.199662 7 6 0 1.466984 -1.383789 0.356829 8 1 0 1.300891 -2.463746 0.216798 9 6 0 2.486912 -0.758505 -0.524805 10 1 0 3.487644 -1.118331 -0.148775 11 1 0 2.394363 -1.139131 -1.576412 12 6 0 2.486411 0.764380 -0.520078 13 1 0 2.396448 1.151464 -1.569535 14 1 0 3.485870 1.122528 -0.139045 15 1 0 0.280403 1.377583 -1.753163 16 6 0 -0.268427 0.682475 -1.116385 17 6 0 -0.268288 -0.681365 -1.117144 18 1 0 0.279901 -1.375692 -1.755348 19 6 0 -1.399851 -1.138650 -0.259844 20 8 0 -1.863277 -2.222251 0.049962 21 8 0 -2.077981 -0.000426 0.220913 22 6 0 -1.400904 1.138516 -0.259700 23 8 0 -1.866057 2.221616 0.049261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101578 0.000000 3 C 1.356902 2.145788 0.000000 4 H 2.150335 2.507604 1.100977 0.000000 5 C 2.411283 3.417399 1.435756 2.184761 0.000000 6 H 3.389342 4.302221 2.184771 2.480257 1.100984 7 C 2.767378 3.853435 2.411360 3.389345 1.356908 8 H 3.853541 4.927364 3.417438 4.302116 2.145718 9 C 2.534361 3.516780 2.891846 3.991156 2.485103 10 H 3.258380 4.216563 3.514966 4.564247 3.022121 11 H 3.315166 4.176124 3.812579 4.904444 3.354073 12 C 1.486092 2.205639 2.484813 3.485603 2.891411 13 H 2.158098 2.482309 3.354660 4.287359 3.813827 14 H 2.099665 2.594732 3.020069 3.905242 3.511943 15 H 2.424384 2.475649 3.301287 3.961187 3.853069 16 C 2.383300 2.724065 2.800652 3.425465 3.130680 17 C 3.074790 3.760392 3.129821 3.886557 2.799466 18 H 3.674456 4.438385 3.852875 4.743702 3.299431 19 C 3.866517 4.524904 3.415305 3.849409 2.898585 20 O 4.916250 5.653550 4.276296 4.642686 3.451987 21 O 3.805263 4.177062 3.313428 3.379966 3.315135 22 C 2.941804 3.043011 2.900404 3.032643 3.418879 23 O 3.448005 3.175179 3.456462 3.254610 4.282199 6 7 8 9 10 6 H 0.000000 7 C 2.150287 0.000000 8 H 2.507385 1.101591 0.000000 9 C 3.485850 1.486107 2.205555 0.000000 10 H 3.907141 2.099803 2.593390 1.127979 0.000000 11 H 4.286916 2.158081 2.483121 1.122194 1.798289 12 C 3.990685 2.534330 3.516993 1.522892 2.164471 13 H 4.905922 3.316970 4.178633 2.178904 2.891581 14 H 4.560724 3.256289 4.214513 2.164488 2.240881 15 H 4.744755 3.672222 4.435984 3.307630 4.369216 16 C 3.888137 3.074322 3.760165 3.165167 4.276358 17 C 3.424002 2.382680 2.723712 2.819210 3.903294 18 H 3.958127 2.422916 2.472982 2.601164 3.596794 19 C 3.030610 2.942638 3.045829 3.914287 4.888799 20 O 3.248438 3.447872 3.177753 4.625695 5.467219 21 O 3.383277 3.807747 4.181476 4.687113 5.688810 22 C 3.854797 3.868709 4.528028 4.334061 5.385496 23 O 4.651249 4.919624 5.657760 5.306507 6.313207 11 12 13 14 15 11 H 0.000000 12 C 2.178914 0.000000 13 H 2.290606 1.122180 0.000000 14 H 2.893529 1.127995 1.798327 0.000000 15 H 3.291492 2.600575 2.136000 3.597978 0.000000 16 C 3.258884 2.819827 2.743511 3.904303 1.090814 17 C 2.740472 3.167812 3.265691 4.278365 2.223702 18 H 2.135165 3.312776 3.301638 4.373988 2.753276 19 C 4.016144 4.335006 4.622964 5.384959 3.374120 20 O 4.684628 5.307042 5.670095 6.311627 4.561297 21 O 4.952665 4.686968 4.955105 5.687445 3.370142 22 C 4.617950 3.913948 4.016929 4.888289 2.261499 23 O 5.664681 4.625112 4.683446 5.466862 2.927185 16 17 18 19 20 16 C 0.000000 17 C 1.363840 0.000000 18 H 2.223733 1.090828 0.000000 19 C 2.308740 1.491479 2.261480 0.000000 20 O 3.513025 2.506084 2.927289 1.218579 0.000000 21 O 2.351426 2.351396 3.369951 1.409447 2.238712 22 C 1.491438 2.308679 3.373916 2.277166 3.406528 23 O 2.506014 3.512929 4.560962 3.406506 4.443868 21 22 23 21 O 0.000000 22 C 1.409471 0.000000 23 O 2.238715 1.218577 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): 1.2399493 0.8411575 0.6423451 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 466.7255721177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000190 0.000000 0.000076 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) = -0.640989019293E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-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=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.13D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.77D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.52D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.42D-07 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.65D-07 Max=2.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 23 RMS=2.28D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.20D-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 6 0.010896609 0.003182339 0.008778694 2 1 0.001274611 0.000340506 0.000897964 3 6 -0.000123208 0.001042477 -0.000481860 4 1 -0.000564623 -0.000126557 -0.000336813 5 6 -0.000101005 -0.001039109 -0.000476626 6 1 -0.000561099 0.000126283 -0.000333386 7 6 0.010929269 -0.003192964 0.008774941 8 1 0.001277971 -0.000341115 0.000897576 9 6 0.001711551 -0.000044590 0.001138964 10 1 0.000445294 0.000089182 -0.000741828 11 1 -0.000594220 0.000043143 0.000166719 12 6 0.001697333 0.000044139 0.001114655 13 1 -0.000596939 -0.000047673 0.000161285 14 1 0.000446228 -0.000081386 -0.000745645 15 1 0.000010332 0.000098454 0.000287735 16 6 -0.009500231 -0.000840180 -0.010475128 17 6 -0.009511069 0.000835513 -0.010471436 18 1 0.000013215 -0.000100823 0.000291773 19 6 -0.003493639 0.000255548 -0.002009918 20 8 0.000387356 -0.000536630 0.001029725 21 8 -0.000968023 0.000004437 0.003466319 22 6 -0.003475849 -0.000254772 -0.001990181 23 8 0.000400136 0.000543775 0.001056470 ------------------------------------------------------------------- Cartesian Forces: Max 0.010929269 RMS 0.003575242 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 = 0.000001731 at pt 34 Maximum DWI gradient std dev = 0.006343140 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 1.55278 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.477589 1.387357 0.373818 2 1 0 1.315155 2.468762 0.241081 3 6 0 0.928624 0.716247 1.414636 4 1 0 0.355750 1.233247 2.199991 5 6 0 0.930520 -0.722115 1.411653 6 1 0 0.359397 -1.243886 2.195135 7 6 0 1.480781 -1.387578 0.367891 8 1 0 1.321192 -2.468913 0.231089 9 6 0 2.489343 -0.758517 -0.523269 10 1 0 3.495138 -1.117408 -0.159953 11 1 0 2.385258 -1.138448 -1.574218 12 6 0 2.488824 0.764394 -0.518573 13 1 0 2.387304 1.150718 -1.567426 14 1 0 3.493380 1.121725 -0.150276 15 1 0 0.280516 1.380077 -1.750880 16 6 0 -0.280547 0.681246 -1.129484 17 6 0 -0.280419 -0.680144 -1.130235 18 1 0 0.280066 -1.378229 -1.753010 19 6 0 -1.404525 -1.138335 -0.262647 20 8 0 -1.862955 -2.222766 0.051023 21 8 0 -2.078884 -0.000421 0.224297 22 6 0 -1.405556 1.138202 -0.262479 23 8 0 -1.865721 2.222139 0.050349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101563 0.000000 3 C 1.354641 2.144282 0.000000 4 H 2.148762 2.506848 1.101026 0.000000 5 C 2.413763 3.420508 1.438366 2.185241 0.000000 6 H 3.389836 4.302970 2.185250 2.477141 1.101032 7 C 2.774943 3.861978 2.413842 3.389840 1.354646 8 H 3.862078 4.937688 3.420546 4.302865 2.144215 9 C 2.536373 3.518277 2.892447 3.991928 2.484990 10 H 3.260254 4.215894 3.525424 4.577190 3.033721 11 H 3.316383 4.177606 3.807220 4.897806 3.347390 12 C 1.485611 2.204414 2.484721 3.487179 2.892022 13 H 2.156852 2.481418 3.348015 4.281058 3.808495 14 H 2.099678 2.590817 3.031722 3.921852 3.522445 15 H 2.438725 2.494718 3.298667 3.954314 3.852704 16 C 2.418585 2.760421 2.817066 3.434382 3.145390 17 C 3.102794 3.787079 3.144528 3.893094 2.815906 18 H 3.688621 4.455014 3.852459 4.738328 3.296766 19 C 3.884686 4.545497 3.419990 3.845458 2.903266 20 O 4.929140 5.669827 4.276698 4.635164 3.450619 21 O 3.820574 4.197219 3.312948 3.369384 3.314690 22 C 2.963019 3.070217 2.905022 3.029025 3.423558 23 O 3.461101 3.196119 3.455048 3.245582 4.282610 6 7 8 9 10 6 H 0.000000 7 C 2.148714 0.000000 8 H 2.506635 1.101575 0.000000 9 C 3.487402 1.485625 2.204333 0.000000 10 H 3.923686 2.099820 2.589502 1.128018 0.000000 11 H 4.280567 2.156834 2.482239 1.122353 1.797894 12 C 3.991473 2.536327 3.518470 1.522919 2.163898 13 H 4.899327 3.318160 4.180070 2.178499 2.890099 14 H 4.573721 3.258168 4.213849 2.163914 2.239154 15 H 4.739455 3.686427 4.452632 3.310518 4.370614 16 C 3.894707 3.102328 3.786849 3.180048 4.293127 17 C 3.432965 2.417989 2.760082 2.836570 3.922687 18 H 3.951226 2.437217 2.492024 2.603308 3.597575 19 C 3.027086 2.963898 3.073067 3.921019 4.900783 20 O 3.239485 3.460999 3.198719 4.627778 5.474987 21 O 3.372776 3.823093 4.201668 4.690657 5.697809 22 C 3.850878 3.886885 4.548631 4.340023 5.395840 23 O 4.643768 4.932542 5.674069 5.308478 6.319463 11 12 13 14 15 11 H 0.000000 12 C 2.178514 0.000000 13 H 2.289177 1.122340 0.000000 14 H 2.892045 1.128034 1.797932 0.000000 15 H 3.286961 2.602743 2.127161 3.598774 0.000000 16 C 3.258158 2.837172 2.744016 3.923697 1.090546 17 C 2.740985 3.182692 3.264956 4.295184 2.223591 18 H 2.126334 3.315612 3.297039 4.375376 2.758307 19 C 4.010321 4.340972 4.617377 5.395365 3.375885 20 O 4.675946 5.309006 5.662550 6.317948 4.563091 21 O 4.945537 4.690497 4.947952 5.696459 3.372517 22 C 4.612382 3.920653 4.011088 4.900249 2.262008 23 O 5.657172 4.627177 4.674758 5.474590 2.925719 16 17 18 19 20 16 C 0.000000 17 C 1.361390 0.000000 18 H 2.223625 1.090557 0.000000 19 C 2.307727 1.492066 2.261985 0.000000 20 O 3.511538 2.505888 2.925802 1.218417 0.000000 21 O 2.351895 2.351863 3.372350 1.409512 2.239524 22 C 1.492029 2.307665 3.375712 2.276537 3.406407 23 O 2.505820 3.511440 4.562802 3.406384 4.444906 21 22 23 21 O 0.000000 22 C 1.409533 0.000000 23 O 2.239525 1.218414 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): 1.2364856 0.8374013 0.6404882 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 466.2854481128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000211 0.000000 0.000068 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) = -0.663251243494E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.09D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.69D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=5.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.44D-07 Max=9.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.59D-07 Max=2.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 21 RMS=2.15D-08 Max=1.64D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.19D-09 Max=3.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009876844 0.002560761 0.007783916 2 1 0.001292813 0.000303904 0.000917297 3 6 -0.000144475 0.000733781 -0.000376391 4 1 -0.000454689 -0.000093456 -0.000283742 5 6 -0.000125999 -0.000732603 -0.000369313 6 1 -0.000451754 0.000093254 -0.000280704 7 6 0.009904038 -0.002569715 0.007781961 8 1 0.001296038 -0.000304456 0.000916818 9 6 0.001987365 -0.000031535 0.001182370 10 1 0.000422692 0.000058103 -0.000703572 11 1 -0.000553513 0.000055846 0.000177181 12 6 0.001975396 0.000033842 0.001159665 13 1 -0.000555912 -0.000059814 0.000172038 14 1 0.000423673 -0.000050611 -0.000706970 15 1 -0.000117952 0.000072678 0.000107129 16 6 -0.008661166 -0.000576484 -0.009351643 17 6 -0.008665609 0.000568244 -0.009344654 18 1 -0.000115208 -0.000074977 0.000111270 19 6 -0.003542423 0.000224712 -0.002196612 20 8 0.000276514 -0.000473128 0.001080913 21 8 -0.000829000 0.000004273 0.003295479 22 6 -0.003528100 -0.000223865 -0.002181429 23 8 0.000290428 0.000481246 0.001108993 ------------------------------------------------------------------- Cartesian Forces: Max 0.009904038 RMS 0.003240660 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 = 0.000000722 at pt 34 Maximum DWI gradient std dev = 0.005107763 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25882 NET REACTION COORDINATE UP TO THIS POINT = 1.81161 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491277 1.390653 0.384559 2 1 0 1.337277 2.473896 0.256767 3 6 0 0.928454 0.717261 1.414088 4 1 0 0.348484 1.232012 2.195766 5 6 0 0.930375 -0.723128 1.411116 6 1 0 0.352180 -1.242654 2.190956 7 6 0 1.494505 -1.390887 0.378630 8 1 0 1.343368 -2.474057 0.246765 9 6 0 2.492348 -0.758509 -0.521537 10 1 0 3.502959 -1.116883 -0.171376 11 1 0 2.376082 -1.137571 -1.571720 12 6 0 2.491813 0.764391 -0.516873 13 1 0 2.378088 1.149782 -1.565016 14 1 0 3.501220 1.121326 -0.161752 15 1 0 0.278516 1.382028 -1.750720 16 6 0 -0.292665 0.680291 -1.142321 17 6 0 -0.292540 -0.679203 -1.143059 18 1 0 0.278118 -1.380227 -1.752785 19 6 0 -1.409647 -1.138034 -0.265893 20 8 0 -1.862742 -2.223261 0.052221 21 8 0 -2.079750 -0.000417 0.227766 22 6 0 -1.410660 1.137903 -0.265706 23 8 0 -1.865493 2.222643 0.051578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101572 0.000000 3 C 1.352833 2.142964 0.000000 4 H 2.147466 2.505934 1.101070 0.000000 5 C 2.415885 3.423310 1.440393 2.185600 0.000000 6 H 3.390416 4.303980 2.185608 2.474673 1.101076 7 C 2.781549 3.869899 2.415963 3.390420 1.352838 8 H 3.869993 4.947967 3.423347 4.303875 2.142901 9 C 2.538120 3.519714 2.893148 3.992751 2.485187 10 H 3.262463 4.215113 3.536362 4.590358 3.045901 11 H 3.316901 4.179136 3.801457 4.890811 3.340530 12 C 1.485213 2.203152 2.484939 3.488687 2.892739 13 H 2.155295 2.481019 3.341193 4.274288 3.802765 14 H 2.100205 2.585972 3.043955 3.938259 3.533435 15 H 2.455664 2.518562 3.298537 3.949956 3.854064 16 C 2.453249 2.798424 2.833324 3.443587 3.159976 17 C 3.130484 3.815475 3.159104 3.900180 2.832183 18 H 3.703751 4.473744 3.853762 4.734955 3.296588 19 C 3.902911 4.567802 3.425081 3.842904 2.908645 20 O 4.941687 5.687289 4.276930 4.628522 3.449421 21 O 3.835609 4.218903 3.312358 3.359795 3.314134 22 C 2.984622 3.099842 2.910345 3.026927 3.428647 23 O 3.474333 3.219156 3.453802 3.237373 4.282848 6 7 8 9 10 6 H 0.000000 7 C 2.147418 0.000000 8 H 2.505730 1.101584 0.000000 9 C 3.488887 1.485224 2.203076 0.000000 10 H 3.940031 2.100351 2.584685 1.127998 0.000000 11 H 4.273752 2.155276 2.481850 1.122538 1.797566 12 C 3.992317 2.538065 3.519888 1.522907 2.163556 13 H 4.892380 3.318656 4.181555 2.177953 2.888829 14 H 4.586948 3.260388 4.213073 2.163573 2.238230 15 H 4.736158 3.701598 4.471381 3.315697 4.374462 16 C 3.901830 3.130024 3.815242 3.195593 4.310375 17 C 3.442208 2.452665 2.798090 2.854502 3.942277 18 H 3.946835 2.454108 2.515835 2.608700 3.601361 19 C 3.025077 2.985540 3.102719 3.928735 4.913561 20 O 3.231356 3.474263 3.221783 4.630497 5.483139 21 O 3.363265 3.838160 4.223387 4.694703 5.707228 22 C 3.848356 3.905117 4.570946 4.346872 5.407089 23 O 4.637164 4.945114 5.691562 5.310979 6.326327 11 12 13 14 15 11 H 0.000000 12 C 2.177971 0.000000 13 H 2.287364 1.122525 0.000000 14 H 2.890772 1.128014 1.797605 0.000000 15 H 3.283322 2.608168 2.120526 3.602583 0.000000 16 C 3.257486 2.855096 2.744452 3.943297 1.090336 17 C 2.741422 3.198233 3.264275 4.312480 2.223518 18 H 2.119697 3.320739 3.293338 4.379216 2.762256 19 C 4.004613 4.347827 4.611807 5.406678 3.377177 20 O 4.667283 5.311505 5.654867 6.324882 4.564394 21 O 4.938189 4.694529 4.940582 5.705896 3.374460 22 C 4.606829 3.928345 4.005367 4.913008 2.262339 23 O 5.649521 4.629875 4.666089 5.482701 2.924326 16 17 18 19 20 16 C 0.000000 17 C 1.359494 0.000000 18 H 2.223555 1.090345 0.000000 19 C 2.306964 1.492606 2.262313 0.000000 20 O 3.510368 2.505662 2.924387 1.218281 0.000000 21 O 2.352482 2.352452 3.374316 1.409579 2.240301 22 C 1.492573 2.306905 3.377033 2.275938 3.406300 23 O 2.505600 3.510277 4.564150 3.406279 4.445905 21 22 23 21 O 0.000000 22 C 1.409598 0.000000 23 O 2.240300 1.218279 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): 1.2330980 0.8334604 0.6385559 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 465.8298594176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000232 0.000000 0.000064 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) = -0.683451512907E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.79D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.63D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.35D-07 Max=8.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.52D-07 Max=1.90D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 19 RMS=2.07D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.07D-09 Max=3.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008870277 0.002002985 0.006846251 2 1 0.001254528 0.000252545 0.000893473 3 6 -0.000111513 0.000518148 -0.000312712 4 1 -0.000355813 -0.000065750 -0.000235254 5 6 -0.000096308 -0.000518296 -0.000304820 6 1 -0.000353369 0.000065614 -0.000232600 7 6 0.008892648 -0.002010315 0.006845644 8 1 0.001257443 -0.000253000 0.000892968 9 6 0.002159783 -0.000018385 0.001181993 10 1 0.000389280 0.000033694 -0.000640913 11 1 -0.000493699 0.000061032 0.000183314 12 6 0.002149669 0.000022835 0.001161077 13 1 -0.000495917 -0.000064484 0.000178603 14 1 0.000390221 -0.000026716 -0.000644042 15 1 -0.000202097 0.000050073 -0.000022816 16 6 -0.007849491 -0.000406327 -0.008261181 17 6 -0.007849491 0.000395998 -0.008251448 18 1 -0.000199477 -0.000052234 -0.000018613 19 6 -0.003462139 0.000182410 -0.002224006 20 8 0.000133210 -0.000395296 0.001079054 21 8 -0.000725534 0.000003954 0.002991674 22 6 -0.003450871 -0.000181733 -0.002213303 23 8 0.000148661 0.000403246 0.001107657 ------------------------------------------------------------------- Cartesian Forces: Max 0.008892648 RMS 0.002912432 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 = 0.000000151 at pt 34 Maximum DWI gradient std dev = 0.004392006 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25884 NET REACTION COORDINATE UP TO THIS POINT = 2.07045 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504908 1.393485 0.395008 2 1 0 1.360700 2.478811 0.273402 3 6 0 0.928342 0.718057 1.413598 4 1 0 0.342222 1.231070 2.191876 5 6 0 0.930286 -0.723924 1.410638 6 1 0 0.345963 -1.241714 2.187112 7 6 0 1.508169 -1.393729 0.389078 8 1 0 1.366845 -2.478980 0.263389 9 6 0 2.495892 -0.758480 -0.519629 10 1 0 3.510991 -1.116689 -0.182728 11 1 0 2.367121 -1.136582 -1.568911 12 6 0 2.495342 0.764370 -0.514998 13 1 0 2.369087 1.148736 -1.562295 14 1 0 3.509270 1.121261 -0.173157 15 1 0 0.274765 1.383497 -1.752377 16 6 0 -0.304832 0.679525 -1.154902 17 6 0 -0.304705 -0.678454 -1.155622 18 1 0 0.274424 -1.381744 -1.754368 19 6 0 -1.415125 -1.137765 -0.269444 20 8 0 -1.862695 -2.223719 0.053524 21 8 0 -2.080618 -0.000412 0.231200 22 6 0 -1.416121 1.137634 -0.269243 23 8 0 -1.865426 2.223110 0.052916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101597 0.000000 3 C 1.351354 2.141783 0.000000 4 H 2.146382 2.504935 1.101107 0.000000 5 C 2.417668 3.425795 1.441985 2.185899 0.000000 6 H 3.391027 4.305146 2.185907 2.472791 1.101114 7 C 2.787222 3.877073 2.417742 3.391030 1.351359 8 H 3.877160 4.957805 3.425830 4.305042 2.141725 9 C 2.539599 3.521025 2.893914 3.993603 2.485608 10 H 3.264830 4.214193 3.547481 4.603457 3.058287 11 H 3.316870 4.180678 3.795409 4.883596 3.333541 12 C 1.484876 2.201884 2.485380 3.490116 2.893527 13 H 2.153541 2.481074 3.334242 4.267173 3.796754 14 H 2.101044 2.580448 3.056396 3.954193 3.544612 15 H 2.474796 2.546125 3.300511 3.947774 3.856890 16 C 2.487392 2.837513 2.849455 3.453087 3.174458 17 C 3.157860 3.844998 3.173568 3.907754 2.848326 18 H 3.719650 4.493966 3.856524 4.733311 3.298507 19 C 3.921136 4.591242 3.430530 3.841580 2.914599 20 O 4.953940 5.705472 4.277117 4.622745 3.448461 21 O 3.850426 4.241580 3.311813 3.351261 3.313621 22 C 3.006510 3.131127 2.916249 3.026154 3.434097 23 O 3.487758 3.243746 3.452793 3.230016 4.283039 6 7 8 9 10 6 H 0.000000 7 C 2.146336 0.000000 8 H 2.504743 1.101608 0.000000 9 C 3.490295 1.484887 2.201814 0.000000 10 H 3.955904 2.101192 2.579190 1.127936 0.000000 11 H 4.266596 2.153519 2.481916 1.122736 1.797313 12 C 3.993195 2.539539 3.521181 1.522858 2.163406 13 H 4.885216 3.318610 4.183053 2.177316 2.887784 14 H 4.600113 3.262774 4.212160 2.163424 2.237971 15 H 4.734594 3.717540 4.491623 3.322822 4.380398 16 C 3.909444 3.157409 3.844763 3.211773 4.328049 17 C 3.451738 2.486811 2.837175 2.873019 3.962083 18 H 3.944616 2.473183 2.543355 2.616861 3.607724 19 C 3.024384 3.007460 3.134026 3.937322 4.926923 20 O 3.224081 3.487722 3.246402 4.633866 5.491614 21 O 3.354805 3.853006 4.246096 4.699240 5.716948 22 C 3.847066 3.923348 4.594398 4.354514 5.419030 23 O 4.631418 4.957386 5.709774 5.314018 6.333691 11 12 13 14 15 11 H 0.000000 12 C 2.177336 0.000000 13 H 2.285329 1.122723 0.000000 14 H 2.889721 1.127953 1.797352 0.000000 15 H 3.280612 2.616369 2.115994 3.608979 0.000000 16 C 3.257143 2.873613 2.745172 3.963121 1.090177 17 C 2.742142 3.214406 3.263920 4.330199 2.223409 18 H 2.115155 3.327810 3.290568 4.385144 2.765242 19 C 3.999250 4.355475 4.606496 5.418684 3.378103 20 O 4.658917 5.314544 5.647327 6.332321 4.565307 21 O 4.930889 4.699055 4.933259 5.715637 3.376035 22 C 4.601534 3.936911 3.999989 4.926356 2.262572 23 O 5.642013 4.633222 4.657712 5.491133 2.923089 16 17 18 19 20 16 C 0.000000 17 C 1.357980 0.000000 18 H 2.223449 1.090185 0.000000 19 C 2.306367 1.493087 2.262543 0.000000 20 O 3.509424 2.505436 2.923127 1.218164 0.000000 21 O 2.353085 2.353058 3.375912 1.409644 2.241016 22 C 1.493058 2.306315 3.377988 2.275399 3.406215 23 O 2.505381 3.509343 4.565107 3.406195 4.446830 21 22 23 21 O 0.000000 22 C 1.409662 0.000000 23 O 2.241014 1.218162 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): 1.2298183 0.8293461 0.6365490 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 465.3626092006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000252 0.000000 0.000062 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) = -0.701652820139E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.78D-04 Max=4.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.60D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.37D-06 Max=5.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.21D-07 Max=8.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.46D-07 Max=1.78D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 19 RMS=2.00D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.89D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007940464 0.001544296 0.006005375 2 1 0.001178795 0.000197962 0.000841214 3 6 -0.000032347 0.000370522 -0.000270106 4 1 -0.000273026 -0.000044801 -0.000194412 5 6 -0.000019967 -0.000371333 -0.000262197 6 1 -0.000271011 0.000044726 -0.000192128 7 6 0.007958754 -0.001550085 0.006005548 8 1 0.001181327 -0.000198308 0.000840714 9 6 0.002249328 -0.000008923 0.001157370 10 1 0.000353140 0.000017478 -0.000566911 11 1 -0.000425464 0.000060239 0.000185612 12 6 0.002240636 0.000014884 0.001138335 13 1 -0.000427579 -0.000063236 0.000181408 14 1 0.000353985 -0.000011121 -0.000569868 15 1 -0.000253721 0.000031742 -0.000111694 16 6 -0.007108451 -0.000294404 -0.007275312 17 6 -0.007105436 0.000283111 -0.007263423 18 1 -0.000251205 -0.000033728 -0.000107468 19 6 -0.003293878 0.000138377 -0.002133514 20 8 -0.000028270 -0.000314595 0.001037972 21 8 -0.000669717 0.000003538 0.002613983 22 6 -0.003285198 -0.000137986 -0.002126837 23 8 -0.000011157 0.000321646 0.001066339 ------------------------------------------------------------------- Cartesian Forces: Max 0.007958754 RMS 0.002609252 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 = 0.000000175 at pt 15 Maximum DWI gradient std dev = 0.004131255 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 2.32931 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518501 1.395898 0.405193 2 1 0 1.384906 2.483377 0.290599 3 6 0 0.928381 0.718689 1.413147 4 1 0 0.336897 1.230367 2.188285 5 6 0 0.930345 -0.724559 1.410202 6 1 0 0.340679 -1.241012 2.183564 7 6 0 1.521792 -1.396152 0.399265 8 1 0 1.391102 -2.483553 0.280571 9 6 0 2.499945 -0.758435 -0.517554 10 1 0 3.519168 -1.116734 -0.193763 11 1 0 2.358604 -1.135555 -1.565787 12 6 0 2.499380 0.764336 -0.512957 13 1 0 2.360527 1.147655 -1.559258 14 1 0 3.517468 1.121437 -0.184248 15 1 0 0.269533 1.384548 -1.755606 16 6 0 -0.317096 0.678894 -1.167259 17 6 0 -0.316962 -0.677843 -1.167955 18 1 0 0.269251 -1.382842 -1.757512 19 6 0 -1.420867 -1.137534 -0.273166 20 8 0 -1.862867 -2.224126 0.054902 21 8 0 -2.081543 -0.000407 0.234492 22 6 0 -1.421850 1.137403 -0.272956 23 8 0 -1.865574 2.223526 0.054332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101630 0.000000 3 C 1.350121 2.140713 0.000000 4 H 2.145462 2.503911 1.101138 0.000000 5 C 2.419155 3.427971 1.443252 2.186167 0.000000 6 H 3.391632 4.306367 2.186176 2.471387 1.101144 7 C 2.792059 3.883464 2.419225 3.391633 1.350127 8 H 3.883543 4.966944 3.428002 4.306266 2.140660 9 C 2.540836 3.522182 2.894705 3.994456 2.486169 10 H 3.267222 4.213132 3.558528 4.616263 3.070588 11 H 3.316442 4.182215 3.789169 4.876263 3.326462 12 C 1.484585 2.200648 2.485960 3.491450 2.894342 13 H 2.151674 2.481524 3.327199 4.259812 3.790554 14 H 2.102055 2.574525 3.068754 3.969485 3.555724 15 H 2.495817 2.576516 3.304307 3.947478 3.861002 16 C 2.521134 2.877207 2.865536 3.462875 3.188901 17 C 3.184984 3.875183 3.187988 3.915755 2.864410 18 H 3.736217 4.515207 3.860566 4.733154 3.302240 19 C 3.939332 4.615321 3.436303 3.841279 2.921039 20 O 4.965978 5.723999 4.277389 4.617770 3.447836 21 O 3.865117 4.264809 3.311490 3.343795 3.313330 22 C 3.028592 3.163402 2.922644 3.026473 3.439875 23 O 3.501433 3.269398 3.452115 3.223507 4.283310 6 7 8 9 10 6 H 0.000000 7 C 2.145418 0.000000 8 H 2.503733 1.101639 0.000000 9 C 3.491611 1.484595 2.200584 0.000000 10 H 3.971136 2.102205 2.573296 1.127845 0.000000 11 H 4.259198 2.151648 2.482377 1.122937 1.797140 12 C 3.994075 2.540775 3.522322 1.522779 2.163395 13 H 4.877933 3.318168 4.184546 2.176640 2.886951 14 H 4.612991 3.265189 4.211109 2.163415 2.238192 15 H 4.734520 3.734155 4.512886 3.331649 4.388154 16 C 3.917489 3.184544 3.874948 3.228583 4.346135 17 C 3.461550 2.520548 2.876856 2.892141 3.982156 18 H 3.944274 2.494138 2.573693 2.627427 3.616364 19 C 3.024776 3.029569 3.166316 3.946670 4.940717 20 O 3.217659 3.501435 3.272086 4.637897 5.500405 21 O 3.347408 3.867722 4.269356 4.704276 5.726915 22 C 3.846798 3.941549 4.618487 4.362855 5.431488 23 O 4.626468 4.969436 5.728326 5.317603 6.341477 11 12 13 14 15 11 H 0.000000 12 C 2.176661 0.000000 13 H 2.283220 1.122925 0.000000 14 H 2.888879 1.127862 1.797179 0.000000 15 H 3.278897 2.626986 2.113511 3.617661 0.000000 16 C 3.257363 2.892740 2.746464 3.983218 1.090060 17 C 2.743433 3.231205 3.264124 4.348325 2.223233 18 H 2.112653 3.336580 3.288792 4.392890 2.767390 19 C 3.994405 4.363822 4.601637 5.431206 3.378753 20 O 4.651068 5.318136 5.640166 6.340188 4.565916 21 O 4.923867 4.704079 4.926212 5.725626 3.377298 22 C 4.596692 3.946241 3.995129 4.940140 2.262765 23 O 5.634881 4.637226 4.649849 5.499878 2.922061 16 17 18 19 20 16 C 0.000000 17 C 1.356737 0.000000 18 H 2.223275 1.090067 0.000000 19 C 2.305889 1.493509 2.262733 0.000000 20 O 3.508648 2.505233 2.922077 1.218062 0.000000 21 O 2.353642 2.353619 3.377194 1.409704 2.241650 22 C 1.493483 2.305845 3.378663 2.274938 3.406151 23 O 2.505186 3.508579 4.565758 3.406133 4.447652 21 22 23 21 O 0.000000 22 C 1.409720 0.000000 23 O 2.241646 1.218060 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): 1.2266593 0.8250624 0.6344638 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 464.8855490213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000268 0.000000 0.000061 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) = -0.718002898840E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.77D-04 Max=4.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.37D-06 Max=5.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.04D-07 Max=7.91D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.40D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.91D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.68D-09 Max=3.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007107307 0.001186462 0.005269952 2 1 0.001082767 0.000147751 0.000773555 3 6 0.000082170 0.000269723 -0.000234461 4 1 -0.000206048 -0.000030247 -0.000161361 5 6 0.000092109 -0.000270709 -0.000227114 6 1 -0.000204413 0.000030221 -0.000159436 7 6 0.007122225 -0.001190831 0.005270383 8 1 0.001084898 -0.000147998 0.000773069 9 6 0.002278504 -0.000004131 0.001123337 10 1 0.000318758 0.000008014 -0.000491168 11 1 -0.000357012 0.000055843 0.000184776 12 6 0.002270853 0.000011034 0.001106198 13 1 -0.000359071 -0.000058455 0.000181100 14 1 0.000319461 -0.000002304 -0.000493983 15 1 -0.000284206 0.000017848 -0.000171543 16 6 -0.006449437 -0.000218080 -0.006415035 17 6 -0.006444416 0.000206575 -0.006401587 18 1 -0.000281776 -0.000019640 -0.000167336 19 6 -0.003076671 0.000098870 -0.001972995 20 8 -0.000193176 -0.000237726 0.000971577 21 8 -0.000658180 0.000003094 0.002212671 22 6 -0.003070136 -0.000098830 -0.001969664 23 8 -0.000174507 0.000243517 0.000999063 ------------------------------------------------------------------- Cartesian Forces: Max 0.007122225 RMS 0.002337991 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 = 0.000000303 at pt 68 Maximum DWI gradient std dev = 0.004180246 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 2.58818 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532069 1.397956 0.415138 2 1 0 1.409462 2.487526 0.308038 3 6 0 0.928668 0.719197 1.412740 4 1 0 0.332442 1.229843 2.184956 5 6 0 0.930650 -0.725069 1.409808 6 1 0 0.336261 -1.240489 2.180275 7 6 0 1.535387 -1.398217 0.409211 8 1 0 1.415708 -2.487709 0.297994 9 6 0 2.504475 -0.758381 -0.515310 10 1 0 3.527462 -1.116936 -0.204307 11 1 0 2.350689 -1.134540 -1.562348 12 6 0 2.503895 0.764296 -0.510746 13 1 0 2.352564 1.146589 -1.555906 14 1 0 3.525780 1.121768 -0.194852 15 1 0 0.262989 1.385241 -1.760238 16 6 0 -0.329493 0.678362 -1.179427 17 6 0 -0.329349 -0.677333 -1.180094 18 1 0 0.262772 -1.383583 -1.762050 19 6 0 -1.426801 -1.137345 -0.276954 20 8 0 -1.863303 -2.224471 0.056325 21 8 0 -2.082583 -0.000403 0.237559 22 6 0 -1.427772 1.137214 -0.276741 23 8 0 -1.865981 2.223879 0.055796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101665 0.000000 3 C 1.349080 2.139747 0.000000 4 H 2.144673 2.502910 1.101164 0.000000 5 C 2.420395 3.429858 1.444271 2.186410 0.000000 6 H 3.392205 4.307566 2.186418 2.470339 1.101169 7 C 2.796182 3.889099 2.420459 3.392204 1.349085 8 H 3.889171 4.975249 3.429885 4.307468 2.139699 9 C 2.541869 3.523190 2.895476 3.995272 2.486788 10 H 3.269555 4.211955 3.569308 4.628618 3.082590 11 H 3.315740 4.183732 3.782808 4.868872 3.319321 12 C 1.484329 2.199480 2.486598 3.492671 2.895140 13 H 2.149747 2.482306 3.320091 4.252278 3.784231 14 H 2.103153 2.568461 3.080813 3.984040 3.566573 15 H 2.518528 2.609061 3.309763 3.948863 3.866312 16 C 2.554578 2.917121 2.881661 3.472947 3.203392 17 C 3.211926 3.905680 3.202451 3.924137 2.880532 18 H 3.753428 4.537141 3.865798 4.734311 3.307625 19 C 3.957481 4.639644 3.442390 3.841812 2.927919 20 O 4.977879 5.742583 4.277867 4.613529 3.447650 21 O 3.879775 4.288256 3.311572 3.337395 3.313439 22 C 3.050794 3.196124 2.929487 3.027686 3.445968 23 O 3.515397 3.295703 3.451873 3.217839 4.283781 6 7 8 9 10 6 H 0.000000 7 C 2.144632 0.000000 8 H 2.502747 1.101673 0.000000 9 C 3.492815 1.484339 2.199421 0.000000 10 H 3.985632 2.103304 2.567261 1.127735 0.000000 11 H 4.251631 2.149718 2.483169 1.123136 1.797048 12 C 3.994920 2.541809 3.523314 1.522683 2.163476 13 H 4.870592 3.317454 4.186019 2.175965 2.886303 14 H 4.625421 3.267550 4.209944 2.163497 2.238725 15 H 4.735764 3.751418 4.534844 3.342037 4.397566 16 C 3.925916 3.211500 3.905445 3.246022 4.364637 17 C 3.471636 2.553978 2.916748 2.911883 4.002549 18 H 3.945605 2.516771 2.606172 2.640165 3.627101 19 C 3.026053 3.051791 3.199047 3.956685 4.954837 20 O 3.212081 3.515440 3.298425 4.642593 5.509529 21 O 3.341072 3.882403 4.292829 4.709824 5.737116 22 C 3.847364 3.959703 4.642818 4.371815 5.444335 23 O 4.622242 4.981343 5.746929 5.321740 6.349639 11 12 13 14 15 11 H 0.000000 12 C 2.175987 0.000000 13 H 2.281138 1.123124 0.000000 14 H 2.888220 1.127752 1.797086 0.000000 15 H 3.278253 2.639784 2.113062 3.628450 0.000000 16 C 3.258315 2.912492 2.748528 4.003640 1.089979 17 C 2.745497 3.248629 3.265055 4.366862 2.222981 18 H 2.112179 3.346906 3.288084 4.402285 2.768824 19 C 3.990197 4.372787 4.597355 5.444115 3.379195 20 O 4.643897 5.322285 5.633549 6.348435 4.566294 21 O 4.917299 4.709618 4.919618 5.735851 3.378300 22 C 4.592431 3.956240 3.990902 4.954253 2.262953 23 O 5.628292 4.641892 4.642657 5.508952 2.921268 16 17 18 19 20 16 C 0.000000 17 C 1.355695 0.000000 18 H 2.223025 1.089985 0.000000 19 C 2.305501 1.493879 2.262918 0.000000 20 O 3.508004 2.505072 2.921263 1.217970 0.000000 21 O 2.354124 2.354104 3.378212 1.409756 2.242188 22 C 1.493856 2.305464 3.379127 2.274560 3.406104 23 O 2.505034 3.507947 4.566173 3.406087 4.448351 21 22 23 21 O 0.000000 22 C 1.409771 0.000000 23 O 2.242183 1.217969 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): 1.2236216 0.8206101 0.6322948 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 464.3992789918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000281 0.000000 0.000060 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) = -0.732687037400E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.99D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=9.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.37D-06 Max=5.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.86D-07 Max=7.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.35D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.81D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.44D-09 Max=3.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006371168 0.000915345 0.004634788 2 1 0.000979567 0.000105570 0.000700263 3 6 0.000219570 0.000200402 -0.000196802 4 1 -0.000152176 -0.000020798 -0.000134614 5 6 0.000227433 -0.000201241 -0.000190398 6 1 -0.000150884 0.000020812 -0.000133033 7 6 0.006383286 -0.000918450 0.004635058 8 1 0.000981318 -0.000105733 0.000699786 9 6 0.002266300 -0.000003071 0.001088078 10 1 0.000287995 0.000002977 -0.000419678 11 1 -0.000293530 0.000050010 0.000181557 12 6 0.002259365 0.000010451 0.001072795 13 1 -0.000295543 -0.000052299 0.000178390 14 1 0.000288542 0.000002109 -0.000422363 15 1 -0.000301800 0.000007983 -0.000212051 16 6 -0.005870371 -0.000164140 -0.005677282 17 6 -0.005863997 0.000152874 -0.005662845 18 1 -0.000299434 -0.000009582 -0.000207911 19 6 -0.002842341 0.000066852 -0.001783805 20 8 -0.000348881 -0.000168366 0.000891251 21 8 -0.000679141 0.000002640 0.001824553 22 6 -0.002837513 -0.000067159 -0.001783076 23 8 -0.000328933 0.000172812 0.000917339 ------------------------------------------------------------------- Cartesian Forces: Max 0.006383286 RMS 0.002099928 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 = 0.000000362 at pt 68 Maximum DWI gradient std dev = 0.004377161 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 2.84704 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.545609 1.399718 0.424858 2 1 0 1.434027 2.491235 0.325471 3 6 0 0.929299 0.719610 1.412396 4 1 0 0.328814 1.229442 2.181874 5 6 0 0.931296 -0.725484 1.409477 6 1 0 0.332666 -1.240087 2.177228 7 6 0 1.548951 -1.399985 0.418931 8 1 0 1.440318 -2.491422 0.315408 9 6 0 2.509453 -0.758323 -0.512891 10 1 0 3.535857 -1.117234 -0.214250 11 1 0 2.343471 -1.133565 -1.558604 12 6 0 2.508857 0.764255 -0.508359 13 1 0 2.345295 1.145565 -1.552244 14 1 0 3.534192 1.122195 -0.204858 15 1 0 0.255238 1.385635 -1.766165 16 6 0 -0.342047 0.677907 -1.191437 17 6 0 -0.341888 -0.676903 -1.192070 18 1 0 0.255089 -1.384024 -1.767874 19 6 0 -1.432873 -1.137196 -0.280738 20 8 0 -1.864034 -2.224747 0.057767 21 8 0 -2.083792 -0.000399 0.240346 22 6 0 -1.433835 1.137063 -0.280525 23 8 0 -1.866678 2.224162 0.057280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101698 0.000000 3 C 1.348190 2.138881 0.000000 4 H 2.143989 2.501969 1.101184 0.000000 5 C 2.421433 3.431485 1.445098 2.186622 0.000000 6 H 3.392729 4.308685 2.186631 2.469537 1.101189 7 C 2.799712 3.894039 2.421493 3.392726 1.348196 8 H 3.894103 4.982672 3.431509 4.308592 2.138838 9 C 2.542737 3.524063 2.896188 3.996017 2.487399 10 H 3.271787 4.210705 3.579681 4.640411 3.094139 11 H 3.314850 4.185213 3.776372 4.861463 3.312140 12 C 1.484101 2.198407 2.487227 3.493757 2.895879 13 H 2.147796 2.483355 3.312941 4.244628 3.777831 14 H 2.104287 2.562462 3.092419 3.997804 3.577019 15 H 2.542801 2.643263 3.316805 3.951812 3.872800 16 C 2.587792 2.956959 2.897931 3.483313 3.218021 17 C 3.238743 3.936230 3.217049 3.932873 2.896792 18 H 3.771305 4.559564 3.872203 4.736681 3.314588 19 C 3.975570 4.663917 3.448810 3.843042 2.935239 20 O 4.989707 5.761021 4.278664 4.609972 3.448011 21 O 3.894474 4.311675 3.312225 3.332073 3.314117 22 C 3.073051 3.228878 2.936776 3.029666 3.452395 23 O 3.529663 3.322335 3.452173 3.213028 4.284566 6 7 8 9 10 6 H 0.000000 7 C 2.143952 0.000000 8 H 2.501821 1.101705 0.000000 9 C 3.493886 1.484111 2.198354 0.000000 10 H 3.999337 2.104438 2.561291 1.127612 0.000000 11 H 4.243952 2.147763 2.484226 1.123331 1.797036 12 C 3.995695 2.542680 3.524174 1.522585 2.163614 13 H 4.863227 3.316552 4.187455 2.175314 2.885814 14 H 4.637293 3.269815 4.208707 2.163637 2.239450 15 H 4.738224 3.769352 4.557294 3.353914 4.408543 16 C 3.934698 3.238332 3.935995 3.264082 4.383556 17 C 3.482006 2.587169 2.956556 2.932244 4.023298 18 H 3.948490 2.540955 2.640296 2.654928 3.639830 19 C 3.028087 3.074065 3.231803 3.967288 4.969215 20 O 3.207361 3.529751 3.325092 4.647949 5.519004 21 O 3.335807 3.897122 4.316270 4.715900 5.747559 22 C 3.848626 3.977796 4.667097 4.381324 5.457480 23 O 4.618692 4.993171 5.765378 5.326428 6.358147 11 12 13 14 15 11 H 0.000000 12 C 2.175337 0.000000 13 H 2.279140 1.123319 0.000000 14 H 2.887716 1.127629 1.797073 0.000000 15 H 3.278745 2.654617 2.114648 3.641239 0.000000 16 C 3.260100 2.932867 2.751490 4.024421 1.089926 17 C 2.748461 3.266672 3.266813 4.385811 2.222658 18 H 2.113732 3.358713 3.288507 4.413239 2.769659 19 C 3.986695 4.382302 4.593722 5.457321 3.379480 20 O 4.637503 5.326989 5.627574 6.357031 4.566497 21 O 4.911308 4.715685 4.913596 5.746318 3.379088 22 C 4.588822 3.966828 3.987377 4.968626 2.263158 23 O 5.622345 4.647212 4.636233 5.518373 2.920720 16 17 18 19 20 16 C 0.000000 17 C 1.354811 0.000000 18 H 2.222704 1.089932 0.000000 19 C 2.305184 1.494204 2.263121 0.000000 20 O 3.507471 2.504963 2.920695 1.217888 0.000000 21 O 2.354522 2.354507 3.379013 1.409798 2.242622 22 C 1.494184 2.305154 3.379431 2.274259 3.406065 23 O 2.504934 3.507426 4.566409 3.406049 4.448910 21 22 23 21 O 0.000000 22 C 1.409812 0.000000 23 O 2.242615 1.217887 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): 1.2206983 0.8159903 0.6300376 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 463.9037829283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000289 0.000000 0.000057 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) = -0.745902135578E-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.97D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.75D-04 Max=4.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=9.31D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.69D-07 Max=6.98D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.30D-07 Max=1.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 19 RMS=1.75D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=3.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005725295 0.000712118 0.004089842 2 1 0.000877948 0.000072235 0.000627760 3 6 0.000367698 0.000152019 -0.000151755 4 1 -0.000108277 -0.000014940 -0.000112225 5 6 0.000373792 -0.000152543 -0.000146501 6 1 -0.000107290 0.000014984 -0.000110969 7 6 0.005735077 -0.000714134 0.004089680 8 1 0.000879353 -0.000072335 0.000627278 9 6 0.002226573 -0.000004173 0.001054262 10 1 0.000261243 0.000000406 -0.000355535 11 1 -0.000237539 0.000044144 0.000176604 12 6 0.002220144 0.000011694 0.001040745 13 1 -0.000239513 -0.000046160 0.000173905 14 1 0.000261634 0.000004109 -0.000358093 15 1 -0.000311621 0.000001434 -0.000239565 16 6 -0.005364521 -0.000124909 -0.005050008 17 6 -0.005357272 0.000114121 -0.005035087 18 1 -0.000309301 -0.000002852 -0.000235535 19 6 -0.002613235 0.000042756 -0.001595182 20 8 -0.000486380 -0.000108491 0.000804940 21 8 -0.000718519 0.000002207 0.001472518 22 6 -0.002609755 -0.000043385 -0.001596340 23 8 -0.000465533 0.000111695 0.000829258 ------------------------------------------------------------------- Cartesian Forces: Max 0.005735077 RMS 0.001893733 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 = 0.000000368 at pt 68 Maximum DWI gradient std dev = 0.004604458 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 3.10591 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559107 1.401237 0.434357 2 1 0 1.458339 2.494510 0.342707 3 6 0 0.930359 0.719948 1.412150 4 1 0 0.326004 1.229120 2.179052 5 6 0 0.932369 -0.725823 1.409242 6 1 0 0.329881 -1.239764 2.174438 7 6 0 1.562470 -1.401507 0.428429 8 1 0 1.464671 -2.494699 0.332623 9 6 0 2.514844 -0.758268 -0.510294 10 1 0 3.544341 -1.117591 -0.223529 11 1 0 2.336999 -1.132640 -1.554571 12 6 0 2.514233 0.764217 -0.505794 13 1 0 2.338767 1.144592 -1.548290 14 1 0 3.542692 1.122679 -0.214202 15 1 0 0.246344 1.385784 -1.773310 16 6 0 -0.354765 0.677515 -1.203310 17 6 0 -0.354588 -0.676537 -1.203905 18 1 0 0.246269 -1.384220 -1.774908 19 6 0 -1.439051 -1.137081 -0.284477 20 8 0 -1.865076 -2.224951 0.059200 21 8 0 -2.085210 -0.000395 0.242819 22 6 0 -1.440005 1.136945 -0.284269 23 8 0 -1.867681 2.224372 0.058757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101726 0.000000 3 C 1.347425 2.138116 0.000000 4 H 2.143392 2.501112 1.101200 0.000000 5 C 2.422309 3.432883 1.445775 2.186799 0.000000 6 H 3.393193 4.309693 2.186808 2.468891 1.101205 7 C 2.802751 3.898350 2.422363 3.393188 1.347431 8 H 3.898408 4.989223 3.432903 4.309605 2.138078 9 C 2.543474 3.524823 2.896810 3.996664 2.487951 10 H 3.273906 4.209429 3.589554 4.651574 3.105128 11 H 3.313832 4.186636 3.769900 4.854066 3.304946 12 C 1.483895 2.197448 2.487796 3.494694 2.896529 13 H 2.145840 2.484613 3.305774 4.236914 3.771393 14 H 2.105430 2.556676 3.103465 4.010746 3.586965 15 H 2.568537 2.678756 3.325412 3.956268 3.880484 16 C 2.620807 2.996495 2.914442 3.494007 3.232878 17 C 3.265466 3.966642 3.231872 3.941970 2.913284 18 H 3.789877 4.582352 3.879799 4.740222 3.323105 19 C 3.993586 4.687929 3.455604 3.844906 2.943034 20 O 5.001501 5.779168 4.279879 4.607083 3.449015 21 O 3.909259 4.334890 3.313591 3.327861 3.315505 22 C 3.095310 3.261362 2.944545 3.032364 3.459197 23 O 3.544221 3.349032 3.453113 3.209117 4.285760 6 7 8 9 10 6 H 0.000000 7 C 2.143358 0.000000 8 H 2.500979 1.101732 0.000000 9 C 3.494809 1.483905 2.197400 0.000000 10 H 4.012222 2.105581 2.555535 1.127480 0.000000 11 H 4.236213 2.145803 2.485490 1.123520 1.797102 12 C 3.996371 2.543420 3.524920 1.522492 2.163792 13 H 4.855871 3.315520 4.188832 2.174699 2.885458 14 H 4.648537 3.271967 4.207448 2.163817 2.240290 15 H 4.741856 3.787985 4.580112 3.367234 4.421028 16 C 3.943841 3.265072 3.966407 3.282744 4.402886 17 C 3.492696 2.620154 2.996053 2.953204 4.044417 18 H 3.952871 2.566589 2.675697 2.671610 3.654470 19 C 3.030830 3.096334 3.264282 3.978414 4.983803 20 O 3.203540 3.544357 3.351827 4.653943 5.528832 21 O 3.331644 3.911922 4.339501 4.722505 5.758251 22 C 3.850517 3.995814 4.691112 4.391327 5.470861 23 O 4.615802 5.004957 5.783529 5.331650 6.366976 11 12 13 14 15 11 H 0.000000 12 C 2.174721 0.000000 13 H 2.277241 1.123508 0.000000 14 H 2.887343 1.127496 1.797138 0.000000 15 H 3.280418 2.671379 2.118264 3.655948 0.000000 16 C 3.262766 2.953845 2.755411 4.045575 1.089898 17 C 2.752387 3.285311 3.269445 4.405165 2.222276 18 H 2.117308 3.371957 3.290105 4.425692 2.770005 19 C 3.983931 4.392308 4.590769 5.470760 3.379649 20 O 4.631936 5.332232 5.622290 6.365951 4.566574 21 O 4.905968 4.722281 4.908222 5.757035 3.379706 22 C 4.585896 3.977939 3.984586 4.983210 2.263391 23 O 5.617089 4.653165 4.630630 5.528144 2.920411 16 17 18 19 20 16 C 0.000000 17 C 1.354053 0.000000 18 H 2.222323 1.089903 0.000000 19 C 2.304927 1.494492 2.263352 0.000000 20 O 3.507033 2.504914 2.920369 1.217815 0.000000 21 O 2.354844 2.354831 3.379643 1.409829 2.242949 22 C 1.494475 2.304903 3.379615 2.274026 3.406024 23 O 2.504893 3.506998 4.566513 3.406009 4.449324 21 22 23 21 O 0.000000 22 C 1.409842 0.000000 23 O 2.242942 1.217814 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): 1.2178776 0.8112066 0.6276909 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 463.3988699471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000294 0.000000 0.000053 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) = -0.757840971996E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.92D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.34D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.52D-07 Max=6.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.26D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=1.70D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=3.33D-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 6 0.005160921 0.000559114 0.003624205 2 1 0.000782970 0.000047001 0.000559764 3 6 0.000516417 0.000117537 -0.000096711 4 1 -0.000071752 -0.000011367 -0.000092535 5 6 0.000521003 -0.000117701 -0.000092674 6 1 -0.000071035 0.000011432 -0.000091580 7 6 0.005168723 -0.000560228 0.003623458 8 1 0.000784064 -0.000047055 0.000559261 9 6 0.002168639 -0.000006040 0.001021475 10 1 0.000238205 -0.000000940 -0.000299845 11 1 -0.000189728 0.000038885 0.000170418 12 6 0.002162592 0.000013485 0.001009587 13 1 -0.000191658 -0.000040668 0.000168138 14 1 0.000238455 0.000004945 -0.000302271 15 1 -0.000316614 -0.000002602 -0.000257854 16 6 -0.004924190 -0.000095761 -0.004519117 17 6 -0.004916404 0.000085563 -0.004504141 18 1 -0.000314330 0.000001341 -0.000253976 19 6 -0.002402427 0.000025613 -0.001423963 20 8 -0.000600663 -0.000059012 0.000717429 21 8 -0.000763851 0.000001818 0.001167595 22 6 -0.002399995 -0.000026526 -0.001426401 23 8 -0.000579342 0.000061167 0.000739739 ------------------------------------------------------------------- Cartesian Forces: Max 0.005168723 RMS 0.001716773 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 = 0.000000345 at pt 68 Maximum DWI gradient std dev = 0.004794408 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 3.36478 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.572536 1.402550 0.443639 2 1 0 1.482202 2.497369 0.359604 3 6 0 0.931919 0.720226 1.412048 4 1 0 0.324023 1.228846 2.176533 5 6 0 0.933940 -0.726101 1.409150 6 1 0 0.327921 -1.239488 2.171944 7 6 0 1.575918 -1.402822 0.437707 8 1 0 1.488569 -2.497559 0.349496 9 6 0 2.520611 -0.758218 -0.507524 10 1 0 3.552898 -1.117984 -0.232118 11 1 0 2.331283 -1.131763 -1.550275 12 6 0 2.519984 0.764186 -0.503055 13 1 0 2.332991 1.143669 -1.544069 14 1 0 3.551263 1.123198 -0.222860 15 1 0 0.236364 1.385742 -1.781599 16 6 0 -0.367644 0.677176 -1.215061 17 6 0 -0.367446 -0.676224 -1.215615 18 1 0 0.236368 -1.384222 -1.783077 19 6 0 -1.445313 -1.136994 -0.288159 20 8 0 -1.866431 -2.225084 0.060599 21 8 0 -2.086861 -0.000392 0.244969 22 6 0 -1.446261 1.136854 -0.287958 23 8 0 -1.868993 2.224509 0.060200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101748 0.000000 3 C 1.346764 2.137449 0.000000 4 H 2.142867 2.500352 1.101212 0.000000 5 C 2.423051 3.434079 1.446331 2.186937 0.000000 6 H 3.393593 4.310574 2.186946 2.468342 1.101217 7 C 2.805381 3.902098 2.423099 3.393587 1.346770 8 H 3.902149 4.994943 3.434097 4.310491 2.137416 9 C 2.544106 3.525486 2.897326 3.997198 2.488413 10 H 3.275908 4.208170 3.598865 4.662065 3.115490 11 H 3.312723 4.187979 3.763435 4.846717 3.297776 12 C 1.483710 2.196609 2.488273 3.495475 2.897071 13 H 2.143897 2.486024 3.298627 4.229195 3.764955 14 H 2.106566 2.551200 3.113884 4.022851 3.596351 15 H 2.595634 2.715249 3.335579 3.962210 3.889392 16 C 2.653630 3.035557 2.931283 3.505090 3.248044 17 C 3.292104 3.996774 3.247004 3.951466 2.930099 18 H 3.809162 4.605425 3.888614 4.744926 3.333174 19 C 4.011512 4.711533 3.462831 3.847396 2.951362 20 O 5.013276 5.796922 4.281591 4.604878 3.450741 21 O 3.924143 4.357770 3.315779 3.324805 3.317711 22 C 3.117525 3.293363 2.952853 3.035801 3.466430 23 O 3.559039 3.375589 3.454774 3.206170 4.287446 6 7 8 9 10 6 H 0.000000 7 C 2.142837 0.000000 8 H 2.500233 1.101754 0.000000 9 C 3.495578 1.483719 2.196567 0.000000 10 H 4.024270 2.106715 2.550089 1.127341 0.000000 11 H 4.228472 2.143857 2.486905 1.123703 1.797240 12 C 3.996933 2.544056 3.525570 1.522411 2.163997 13 H 4.848556 3.314395 4.190129 2.174120 2.885215 14 H 4.659110 3.274005 4.206207 2.164024 2.241201 15 H 4.746653 3.807336 4.603217 3.381954 4.434967 16 C 3.953381 3.291727 3.996538 3.301967 4.422604 17 C 3.503763 2.652938 3.035066 2.974725 4.065896 18 H 3.958728 2.593574 2.712084 2.690109 3.670931 19 C 3.034299 3.118555 3.296272 3.990006 4.998562 20 O 3.200681 3.559226 3.378422 4.660537 5.538996 21 O 3.328628 3.926819 4.362393 4.729624 5.769186 22 C 3.853031 4.013740 4.714715 4.401771 5.484433 23 O 4.613586 5.016717 5.801280 5.337377 6.376097 11 12 13 14 15 11 H 0.000000 12 C 2.174143 0.000000 13 H 2.275441 1.123692 0.000000 14 H 2.887079 1.127357 1.797275 0.000000 15 H 3.283295 2.689967 2.123880 3.672485 0.000000 16 C 3.266319 2.975386 2.760307 4.067091 1.089888 17 C 2.757291 3.304508 3.272957 4.424902 2.221852 18 H 2.122877 3.386594 3.292900 4.439590 2.769965 19 C 3.981915 4.402755 4.588498 5.484387 3.379733 20 O 4.627210 5.337984 5.617704 6.375166 4.566563 21 O 4.901316 4.729391 4.903532 5.767994 3.380195 22 C 4.583657 3.989517 3.982538 4.997967 2.263655 23 O 5.612531 4.659712 4.625858 5.538247 2.920322 16 17 18 19 20 16 C 0.000000 17 C 1.353400 0.000000 18 H 2.221899 1.089893 0.000000 19 C 2.304719 1.494752 2.263615 0.000000 20 O 3.506677 2.504924 2.920266 1.217748 0.000000 21 O 2.355099 2.355089 3.380140 1.409849 2.243175 22 C 1.494737 2.304699 3.379711 2.273848 3.405974 23 O 2.504911 3.506650 4.566526 3.405960 4.449594 21 22 23 21 O 0.000000 22 C 1.409861 0.000000 23 O 2.243166 1.217748 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): 1.2151437 0.8062666 0.6252564 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 462.8844336265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000296 0.000000 0.000048 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) = -0.768682394267E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.56D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.32D-06 Max=4.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.37D-07 Max=6.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.65D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.91D-09 Max=3.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004668960 0.000442240 0.003227336 2 1 0.000696999 0.000028500 0.000498043 3 6 0.000658434 0.000092260 -0.000031276 4 1 -0.000040770 -0.000009130 -0.000074433 5 6 0.000661728 -0.000092101 -0.000028428 6 1 -0.000040289 0.000009205 -0.000073754 7 6 0.004675059 -0.000442636 0.003225951 8 1 0.000697819 -0.000028527 0.000497504 9 6 0.002098480 -0.000007786 0.000988382 10 1 0.000218351 -0.000001709 -0.000252511 11 1 -0.000149739 0.000034373 0.000163387 12 6 0.002092765 0.000015035 0.000977963 13 1 -0.000151615 -0.000035954 0.000161476 14 1 0.000218481 0.000005264 -0.000254803 15 1 -0.000318454 -0.000004893 -0.000269183 16 6 -0.004541778 -0.000073724 -0.004070988 17 6 -0.004533719 0.000064149 -0.004056307 18 1 -0.000316204 0.000003765 -0.000265499 19 6 -0.002215476 0.000013916 -0.001277189 20 8 -0.000690231 -0.000019980 0.000631179 21 8 -0.000806096 0.000001470 0.000912228 22 6 -0.002213846 -0.000015051 -0.001280437 23 8 -0.000668860 0.000021315 0.000651361 ------------------------------------------------------------------- Cartesian Forces: Max 0.004675059 RMS 0.001565749 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 = 0.000000308 at pt 68 Maximum DWI gradient std dev = 0.004912004 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 3.62364 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.585866 1.403688 0.452703 2 1 0 1.505473 2.499840 0.376059 3 6 0 0.934032 0.720455 1.412148 4 1 0 0.322899 1.228602 2.174377 5 6 0 0.936061 -0.726330 1.409257 6 1 0 0.326812 -1.239242 2.169807 7 6 0 1.589264 -1.403960 0.446766 8 1 0 1.511869 -2.500030 0.365925 9 6 0 2.526707 -0.758173 -0.504593 10 1 0 3.561506 -1.118402 -0.240018 11 1 0 2.326313 -1.130930 -1.545748 12 6 0 2.526063 0.764162 -0.500153 13 1 0 2.327956 1.142792 -1.539613 14 1 0 3.559882 1.123737 -0.230831 15 1 0 0.225358 1.385554 -1.790948 16 6 0 -0.380674 0.676880 -1.226701 17 6 0 -0.380452 -0.675955 -1.227211 18 1 0 0.225445 -1.384078 -1.792303 19 6 0 -1.451651 -1.136930 -0.291786 20 8 0 -1.868085 -2.225151 0.061940 21 8 0 -2.088751 -0.000389 0.246804 22 6 0 -1.452594 1.136784 -0.291596 23 8 0 -1.870600 2.224580 0.061584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101765 0.000000 3 C 1.346191 2.136875 0.000000 4 H 2.142406 2.499695 1.101222 0.000000 5 C 2.423679 3.435098 1.446789 2.187038 0.000000 6 H 3.393928 4.311323 2.187047 2.467852 1.101226 7 C 2.807657 3.905340 2.423723 3.393922 1.346197 8 H 3.905384 4.999885 3.435113 4.311247 2.136846 9 C 2.544650 3.526063 2.897732 3.997615 2.488773 10 H 3.277797 4.206959 3.607585 4.671863 3.125187 11 H 3.311549 4.189226 3.757023 4.839462 3.290677 12 C 1.483542 2.195889 2.488648 3.496104 2.897502 13 H 2.141982 2.487541 3.291548 4.221533 3.758567 14 H 2.107684 2.546090 3.123637 4.034115 3.605146 15 H 2.623982 2.752498 3.347297 3.969629 3.899547 16 C 2.686248 3.074016 2.948538 3.516639 3.263597 17 C 3.318650 4.026520 3.262521 3.961420 2.947322 18 H 3.829156 4.628724 3.898674 4.750805 3.344786 19 C 4.029331 4.734627 3.470554 3.850549 2.960288 20 O 5.025032 5.814216 4.283867 4.603392 3.453254 21 O 3.939117 4.380217 3.318864 3.322953 3.320809 22 C 3.139659 3.324733 2.961766 3.040038 3.474157 23 O 3.574072 3.401842 3.457220 3.204264 4.289689 6 7 8 9 10 6 H 0.000000 7 C 2.142379 0.000000 8 H 2.499587 1.101769 0.000000 9 C 3.496195 1.483551 2.195852 0.000000 10 H 4.035480 2.107831 2.545010 1.127197 0.000000 11 H 4.220792 2.141938 2.488423 1.123881 1.797440 12 C 3.997376 2.544603 3.526136 1.522342 2.164223 13 H 4.841328 3.313203 4.191328 2.173577 2.885064 14 H 4.668991 3.275931 4.205017 2.164251 2.242158 15 H 4.752623 3.827401 4.626551 3.398012 4.450288 16 C 3.963374 3.318290 4.026281 3.321699 4.442676 17 C 3.515288 2.685512 3.073468 2.996750 4.087706 18 H 3.966052 2.621799 2.749215 2.710307 3.689102 19 C 3.038558 3.140689 3.327623 4.002009 5.013458 20 O 3.198858 3.574313 3.404711 4.667674 5.549462 21 O 3.326807 3.941801 4.384844 4.737224 5.780342 22 C 3.856202 4.031558 4.737805 4.412604 5.498157 23 O 4.612081 5.028452 5.818561 5.343564 6.385473 11 12 13 14 15 11 H 0.000000 12 C 2.173601 0.000000 13 H 2.273731 1.123870 0.000000 14 H 2.886905 1.127214 1.797474 0.000000 15 H 3.287374 2.710262 2.131436 3.690740 0.000000 16 C 3.270741 2.997434 2.766164 4.088939 1.089894 17 C 2.763158 3.324211 3.277333 4.444985 2.221402 18 H 2.130380 3.402562 3.296889 4.454863 2.769633 19 C 3.980636 4.413589 4.586898 5.498162 3.379759 20 O 4.623306 5.344200 5.613802 6.384637 4.566496 21 O 4.897362 4.736981 4.899536 5.779174 3.380588 22 C 4.582091 4.001507 3.981224 5.012862 2.263949 23 O 5.608657 4.666799 4.621901 5.548648 2.920424 16 17 18 19 20 16 C 0.000000 17 C 1.352836 0.000000 18 H 2.221449 1.089898 0.000000 19 C 2.304553 1.494987 2.263909 0.000000 20 O 3.506390 2.504989 2.920357 1.217688 0.000000 21 O 2.355300 2.355291 3.380541 1.409858 2.243308 22 C 1.494974 2.304537 3.379746 2.273713 3.405910 23 O 2.504981 3.506371 4.566477 3.405897 4.449731 21 22 23 21 O 0.000000 22 C 1.409870 0.000000 23 O 2.243297 1.217688 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): 1.2124784 0.8011817 0.6227396 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 462.3605734221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000297 0.000000 0.000044 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) = -0.778585780710E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.73D-04 Max=4.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.23D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.30D-06 Max=4.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.23D-07 Max=6.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.18D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.61D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=3.14D-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 6 0.004240419 0.000351321 0.002889357 2 1 0.000620668 0.000015298 0.000443110 3 6 0.000789270 0.000073120 0.000043240 4 1 -0.000014120 -0.000007625 -0.000057315 5 6 0.000791459 -0.000072723 0.000044992 6 1 -0.000013839 0.000007700 -0.000056878 7 6 0.004245038 -0.000351170 0.002887349 8 1 0.000621248 -0.000015311 0.000442528 9 6 0.002019976 -0.000009015 0.000953971 10 1 0.000201111 -0.000002189 -0.000212808 11 1 -0.000116736 0.000030528 0.000155820 12 6 0.002014590 0.000016002 0.000944861 13 1 -0.000118549 -0.000031930 0.000154228 14 1 0.000201143 0.000005353 -0.000214966 15 1 -0.000318118 -0.000006075 -0.000275068 16 6 -0.004209969 -0.000056826 -0.003693124 17 6 -0.004201856 0.000047886 -0.003679003 18 1 -0.000315912 0.000005052 -0.000271614 19 6 -0.002052862 0.000006183 -0.001155563 20 8 -0.000756187 0.000009265 0.000547300 21 8 -0.000839763 0.000001185 0.000703526 22 6 -0.002051842 -0.000007479 -0.001159268 23 8 -0.000735170 -0.000008550 0.000565324 ------------------------------------------------------------------- Cartesian Forces: Max 0.004245038 RMS 0.001437113 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 = 0.000000264 at pt 68 Maximum DWI gradient std dev = 0.004942235 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 3.88251 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.599066 1.404672 0.461552 2 1 0 1.528048 2.501954 0.392001 3 6 0 0.936734 0.720644 1.412506 4 1 0 0.322662 1.228378 2.172654 5 6 0 0.938768 -0.726518 1.409619 6 1 0 0.326583 -1.239016 2.168096 7 6 0 1.602477 -1.404942 0.455608 8 1 0 1.534467 -2.502142 0.381836 9 6 0 2.533080 -0.758134 -0.501520 10 1 0 3.570137 -1.118835 -0.247250 11 1 0 2.322056 -1.130138 -1.541030 12 6 0 2.532418 0.764145 -0.497108 13 1 0 2.323631 1.141959 -1.534960 14 1 0 3.568522 1.124289 -0.238137 15 1 0 0.213393 1.385265 -1.801264 16 6 0 -0.393841 0.676622 -1.238240 17 6 0 -0.393593 -0.675725 -1.238704 18 1 0 0.213567 -1.383830 -1.802492 19 6 0 -1.458058 -1.136882 -0.295371 20 8 0 -1.870017 -2.225161 0.063196 21 8 0 -2.090874 -0.000387 0.248343 22 6 0 -1.458998 1.136730 -0.295194 23 8 0 -1.872482 2.224592 0.062882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101775 0.000000 3 C 1.345694 2.136386 0.000000 4 H 2.141999 2.499135 1.101228 0.000000 5 C 2.424210 3.435961 1.447166 2.187105 0.000000 6 H 3.394199 4.311947 2.187114 2.467401 1.101232 7 C 2.809622 3.908122 2.424249 3.394193 1.345699 8 H 3.908161 5.004110 3.435974 4.311876 2.136360 9 C 2.545117 3.526563 2.898034 3.997923 2.489032 10 H 3.279574 4.205815 3.615700 4.680966 3.134203 11 H 3.310333 4.190364 3.750718 4.832351 3.283705 12 C 1.483391 2.195280 2.488921 3.496594 2.897827 13 H 2.140111 2.489120 3.284592 4.213995 3.752279 14 H 2.108776 2.541372 3.132708 4.044546 3.613335 15 H 2.653452 2.790291 3.360545 3.978515 3.910955 16 C 2.718645 3.111781 2.966281 3.528741 3.279605 17 C 3.345088 4.055805 3.278496 3.971901 2.965027 18 H 3.849837 4.652201 3.909986 4.757869 3.357921 19 C 4.047028 4.757145 3.478832 3.854421 2.969876 20 O 5.036756 5.831001 4.286753 4.602671 3.456597 21 O 3.954150 4.402152 3.322886 3.322347 3.324840 22 C 3.161679 3.355372 2.971346 3.045158 3.482437 23 O 3.589269 3.427660 3.460497 3.203473 4.292538 6 7 8 9 10 6 H 0.000000 7 C 2.141974 0.000000 8 H 2.499039 1.101779 0.000000 9 C 3.496674 1.483400 2.195247 0.000000 10 H 4.045860 2.108922 2.540323 1.127051 0.000000 11 H 4.213239 2.140063 2.490001 1.124054 1.797693 12 C 3.997708 2.545072 3.526624 1.522285 2.164463 13 H 4.834239 3.311967 4.192417 2.173067 2.884989 14 H 4.678176 3.277746 4.203897 2.164492 2.243143 15 H 4.759777 3.848153 4.650064 3.415325 4.466901 16 C 3.973891 3.344745 4.055560 3.341878 4.463054 17 C 3.527356 2.717857 3.111168 3.019213 4.109803 18 H 3.974835 2.651138 2.786878 2.732062 3.708849 19 C 3.043689 3.162704 3.358236 4.014365 5.028457 20 O 3.198146 3.589563 3.430563 4.675290 5.560180 21 O 3.326222 3.956839 4.406779 4.745253 5.791682 22 C 3.860086 4.049251 4.760314 4.423773 5.511993 23 O 4.611333 5.040148 5.835328 5.350157 6.395059 11 12 13 14 15 11 H 0.000000 12 C 2.173092 0.000000 13 H 2.272106 1.124043 0.000000 14 H 2.886806 1.127068 1.797725 0.000000 15 H 3.292633 2.732122 2.140846 3.710575 0.000000 16 C 3.275998 3.019922 2.772947 4.111075 1.089910 17 C 2.769953 3.344358 3.282538 4.465372 2.220942 18 H 2.139731 3.419779 3.302053 4.471419 2.769095 19 C 3.980071 4.424759 4.585942 5.512048 3.379746 20 O 4.620183 5.350824 5.610551 6.394319 4.566397 21 O 4.894092 4.745001 4.896221 5.790537 3.380911 22 C 4.581175 4.013850 3.980619 5.027859 2.264268 23 O 5.605434 4.674360 4.618718 5.559299 2.920682 16 17 18 19 20 16 C 0.000000 17 C 1.352348 0.000000 18 H 2.220988 1.089914 0.000000 19 C 2.304421 1.495202 2.264227 0.000000 20 O 3.506163 2.505099 2.920608 1.217634 0.000000 21 O 2.355459 2.355451 3.380870 1.409858 2.243363 22 C 1.495190 2.304407 3.379740 2.273612 3.405831 23 O 2.505096 3.506149 4.566391 3.405818 4.449754 21 22 23 21 O 0.000000 22 C 1.409870 0.000000 23 O 2.243351 1.217634 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): 1.2098622 0.7959668 0.6201484 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 461.8276294352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000296 0.000000 0.000040 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) = -0.787688801813E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=2.68D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.73D-04 Max=4.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.28D-06 Max=4.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.09D-07 Max=5.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.15D-07 Max=1.10D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.58D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=3.04D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003866605 0.000279442 0.002601149 2 1 0.000553603 0.000006127 0.000394740 3 6 0.000906707 0.000058141 0.000124448 4 1 0.000009006 -0.000006506 -0.000040923 5 6 0.000907961 -0.000057605 0.000125239 6 1 0.000009119 0.000006574 -0.000040696 7 6 0.003869939 -0.000278899 0.002598574 8 1 0.000553978 -0.000006139 0.000394113 9 6 0.001935804 -0.000009645 0.000917913 10 1 0.000185969 -0.000002501 -0.000179741 11 1 -0.000089732 0.000027217 0.000147969 12 6 0.001930763 0.000016342 0.000909959 13 1 -0.000091469 -0.000028458 0.000146651 14 1 0.000185928 0.000005321 -0.000181767 15 1 -0.000316184 -0.000006616 -0.000276657 16 6 -0.003921759 -0.000043698 -0.003374207 17 6 -0.003913775 0.000035391 -0.003360846 18 1 -0.000314042 0.000005677 -0.000273466 19 6 -0.001912277 0.000001229 -0.001056492 20 8 -0.000801249 0.000029924 0.000466300 21 8 -0.000862248 0.000000952 0.000535942 22 6 -0.001911720 -0.000002624 -0.001060412 23 8 -0.000780927 -0.000029646 0.000482210 ------------------------------------------------------------------- Cartesian Forces: Max 0.003921759 RMS 0.001327382 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 = 0.000000220 at pt 68 Maximum DWI gradient std dev = 0.004883916 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 4.14137 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.612106 1.405516 0.470190 2 1 0 1.549858 2.503742 0.407381 3 6 0 0.940046 0.720800 1.413177 4 1 0 0.323334 1.228168 2.171435 5 6 0 0.942083 -0.726672 1.410292 6 1 0 0.327258 -1.238804 2.166883 7 6 0 1.615527 -1.405783 0.464235 8 1 0 1.556294 -2.503928 0.397183 9 6 0 2.539674 -0.758100 -0.498329 10 1 0 3.578759 -1.119276 -0.253848 11 1 0 2.318470 -1.129386 -1.536158 12 6 0 2.538995 0.764133 -0.493943 13 1 0 2.319975 1.141168 -1.530150 14 1 0 3.577152 1.124845 -0.244808 15 1 0 0.200544 1.384909 -1.812443 16 6 0 -0.407132 0.676397 -1.249686 17 6 0 -0.406856 -0.675528 -1.250104 18 1 0 0.200807 -1.383514 -1.813543 19 6 0 -1.464530 -1.136846 -0.298930 20 8 0 -1.872198 -2.225124 0.064344 21 8 0 -2.093210 -0.000385 0.249611 22 6 0 -1.465468 1.136687 -0.298768 23 8 0 -1.874612 2.224557 0.064070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101781 0.000000 3 C 1.345261 2.135972 0.000000 4 H 2.141640 2.498667 1.101231 0.000000 5 C 2.424654 3.436684 1.447477 2.187142 0.000000 6 H 3.394412 4.312453 2.187151 2.466980 1.101235 7 C 2.811307 3.910490 2.424690 3.394406 1.345266 8 H 3.910523 5.007684 3.436696 4.312389 2.135950 9 C 2.545515 3.526990 2.898243 3.998132 2.489200 10 H 3.281239 4.204750 3.623211 4.689380 3.142540 11 H 3.309095 4.191387 3.744572 4.825440 3.276917 12 C 1.483255 2.194770 2.489101 3.496959 2.898057 13 H 2.138298 2.490726 3.277818 4.206646 3.746146 14 H 2.109834 2.537051 3.141098 4.054162 3.620919 15 H 2.683906 2.828438 3.375283 3.988851 3.923606 16 C 2.750802 3.148789 2.984577 3.541483 3.296129 17 C 3.371404 4.084574 3.294988 3.982985 2.983281 18 H 3.871161 4.675810 3.922542 4.766125 3.372542 19 C 4.064584 4.779047 3.487714 3.859075 2.980179 20 O 5.048429 5.847249 4.290284 4.602762 3.460797 21 O 3.969204 4.423515 3.327857 3.323016 3.329817 22 C 3.183556 3.385215 2.981647 3.051244 3.491318 23 O 3.604576 3.452941 3.464632 3.203864 4.296026 6 7 8 9 10 6 H 0.000000 7 C 2.141618 0.000000 8 H 2.498581 1.101783 0.000000 9 C 3.497029 1.483263 2.194741 0.000000 10 H 4.055426 2.109978 2.536033 1.126905 0.000000 11 H 4.205878 2.138247 2.491603 1.124222 1.797985 12 C 3.997941 2.545473 3.527042 1.522240 2.164713 13 H 4.827343 3.310707 4.193392 2.172589 2.884976 14 H 4.686672 3.279450 4.202857 2.164744 2.244140 15 H 4.768120 3.869549 4.673709 3.433791 4.484696 16 C 3.985005 3.371075 4.084321 3.362437 4.483688 17 C 3.540057 2.749958 3.148105 3.042043 4.132138 18 H 3.985062 2.681455 2.824886 2.755218 3.730017 19 C 3.049776 3.184572 3.388047 4.027016 5.043520 20 O 3.198609 3.604922 3.455875 4.683308 5.571093 21 O 3.326902 3.971894 4.428136 4.753647 5.803156 22 C 3.864746 4.066800 4.782204 4.435224 5.525904 23 O 4.611391 5.051789 5.851551 5.357094 6.404806 11 12 13 14 15 11 H 0.000000 12 C 2.172615 0.000000 13 H 2.270562 1.124210 0.000000 14 H 2.886766 1.126921 1.798016 0.000000 15 H 3.299033 2.755387 2.151996 3.731835 0.000000 16 C 3.282045 3.042779 2.780608 4.133449 1.089933 17 C 2.777628 3.364883 3.288528 4.486010 2.220486 18 H 2.150818 3.438146 3.308353 4.489153 2.768423 19 C 3.980185 4.436210 4.585600 5.526005 3.379710 20 O 4.617787 5.357795 5.607909 6.404161 4.566282 21 O 4.891476 4.753386 4.893556 5.802034 3.381185 22 C 4.580874 4.026489 3.980691 5.042923 2.264602 23 O 5.602820 4.682322 4.616256 5.570143 2.921058 16 17 18 19 20 16 C 0.000000 17 C 1.351924 0.000000 18 H 2.220530 1.089937 0.000000 19 C 2.304317 1.495399 2.264563 0.000000 20 O 3.505983 2.505245 2.920979 1.217584 0.000000 21 O 2.355586 2.355579 3.381149 1.409851 2.243354 22 C 1.495389 2.304305 3.379708 2.273534 3.405739 23 O 2.505245 3.505973 4.566286 3.405726 4.449682 21 22 23 21 O 0.000000 22 C 1.409862 0.000000 23 O 2.243341 1.217584 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): 1.2072753 0.7906394 0.6174923 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 461.2861670872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000294 0.000000 0.000038 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) = -0.796107579765E-01 A.U. after 12 cycles NFock= 11 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=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.72D-04 Max=4.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.90D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.26D-06 Max=4.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.97D-07 Max=5.63D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.12D-07 Max=1.03D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.54D-08 Max=1.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.78D-09 Max=2.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003539371 0.000222007 0.002354457 2 1 0.000494935 -0.000000034 0.000352336 3 6 0.001010085 0.000046072 0.000209497 4 1 0.000029173 -0.000005599 -0.000025210 5 6 0.001010556 -0.000045488 0.000209478 6 1 0.000029151 0.000005653 -0.000025159 7 6 0.003541600 -0.000221200 0.002351407 8 1 0.000495138 0.000000016 0.000351667 9 6 0.001847979 -0.000009771 0.000880425 10 1 0.000172497 -0.000002685 -0.000152264 11 1 -0.000067748 0.000024313 0.000140027 12 6 0.001843309 0.000016153 0.000873492 13 1 -0.000069396 -0.000025409 0.000138942 14 1 0.000172404 0.000005203 -0.000154156 15 1 -0.000312990 -0.000006829 -0.000274879 16 6 -0.003670498 -0.000033396 -0.003104099 17 6 -0.003662807 0.000025712 -0.003091648 18 1 -0.000310932 0.000005956 -0.000271971 19 6 -0.001790344 -0.000001830 -0.000976204 20 8 -0.000828877 0.000043482 0.000388537 21 8 -0.000872939 0.000000775 0.000403058 22 6 -0.001790131 0.000000398 -0.000980158 23 8 -0.000809537 -0.000043497 0.000402424 ------------------------------------------------------------------- Cartesian Forces: Max 0.003670498 RMS 0.001233342 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 = 0.000000179 at pt 68 Maximum DWI gradient std dev = 0.004746200 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 4.40024 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.624960 1.406234 0.478621 2 1 0 1.570860 2.505237 0.422169 3 6 0 0.943976 0.720928 1.414212 4 1 0 0.324933 1.227972 2.170785 5 6 0 0.946014 -0.726799 1.411325 6 1 0 0.328853 -1.238607 2.166232 7 6 0 1.628387 -1.406498 0.472654 8 1 0 1.577306 -2.505420 0.411933 9 6 0 2.546434 -0.758071 -0.495043 10 1 0 3.587339 -1.119719 -0.259850 11 1 0 2.315507 -1.128672 -1.531174 12 6 0 2.545737 0.764125 -0.490683 13 1 0 2.316940 1.140418 -1.525220 14 1 0 3.585739 1.125398 -0.250884 15 1 0 0.186893 1.384517 -1.824376 16 6 0 -0.420530 0.676199 -1.261048 17 6 0 -0.420227 -0.675358 -1.261420 18 1 0 0.187247 -1.383159 -1.825350 19 6 0 -1.471062 -1.136819 -0.302480 20 8 0 -1.874599 -2.225051 0.065362 21 8 0 -2.095734 -0.000383 0.250640 22 6 0 -1.471999 1.136653 -0.302333 23 8 0 -1.876960 2.224486 0.065125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101781 0.000000 3 C 1.344884 2.135624 0.000000 4 H 2.141323 2.498279 1.101231 0.000000 5 C 2.425023 3.437284 1.447732 2.187156 0.000000 6 H 3.394570 4.312854 2.187165 2.466587 1.101235 7 C 2.812741 3.912484 2.425055 3.394566 1.344889 8 H 3.912513 5.010672 3.437294 4.312797 2.135605 9 C 2.545850 3.527351 2.898373 3.998259 2.489290 10 H 3.282791 4.203766 3.630129 4.697120 3.150209 11 H 3.307852 4.192296 3.738638 4.818781 3.270369 12 C 1.483134 2.194346 2.489202 3.497218 2.898207 13 H 2.136557 2.492327 3.271279 4.199549 3.740219 14 H 2.110854 2.533120 3.148818 4.062986 3.627909 15 H 2.715199 2.866765 3.391456 4.000610 3.937471 16 C 2.782702 3.185001 3.003480 3.554947 3.313219 17 C 3.397581 4.112795 3.312049 3.994742 3.002137 18 H 3.893073 4.699505 3.936315 4.775569 3.388598 19 C 4.081984 4.800310 3.497237 3.864567 2.991237 20 O 5.060032 5.862945 4.294479 4.603707 3.465866 21 O 3.984232 4.444262 3.333770 3.324973 3.335731 22 C 3.205264 3.414223 2.992706 3.058369 3.500838 23 O 3.619938 3.477608 3.469639 3.205492 4.300176 6 7 8 9 10 6 H 0.000000 7 C 2.141303 0.000000 8 H 2.498202 1.101782 0.000000 9 C 3.497280 1.483141 2.194321 0.000000 10 H 4.064202 2.110995 2.532132 1.126761 0.000000 11 H 4.198772 2.136503 2.493198 1.124384 1.798305 12 C 3.998088 2.545811 3.527392 1.522202 2.164969 13 H 4.820692 3.309440 4.194253 2.172140 2.885012 14 H 4.694494 3.281042 4.201901 2.165000 2.245136 15 H 4.777644 3.891532 4.697439 3.453294 4.503551 16 C 3.996787 3.397265 4.112531 3.383307 4.504524 17 C 3.553473 2.781798 3.184239 3.065168 4.154659 18 H 3.996707 2.712609 2.863070 2.779607 3.752442 19 C 3.056893 3.206266 3.417016 4.039901 5.058610 20 O 3.200301 3.620335 3.480570 4.691654 5.582140 21 O 3.328861 3.986919 4.448870 4.762337 5.814708 22 C 3.870238 4.084191 4.803450 4.446900 5.539849 23 O 4.612296 5.063357 5.867217 5.364312 6.414661 11 12 13 14 15 11 H 0.000000 12 C 2.172167 0.000000 13 H 2.269099 1.124372 0.000000 14 H 2.886774 1.126777 1.798335 0.000000 15 H 3.306521 2.779886 2.164758 3.754354 0.000000 16 C 3.288834 3.065931 2.789091 4.156008 1.089962 17 C 2.786127 3.385719 3.295257 4.506847 2.220044 18 H 2.163514 3.457548 3.315737 4.507943 2.767676 19 C 3.980936 4.447885 4.585833 5.539993 3.379662 20 O 4.616054 5.365047 5.605831 6.414110 4.566163 21 O 4.889472 4.762067 4.891503 5.813608 3.381423 22 C 4.581151 4.039363 3.981398 5.058012 2.264945 23 O 5.600769 4.690610 4.614455 5.581123 2.921515 16 17 18 19 20 16 C 0.000000 17 C 1.351556 0.000000 18 H 2.220086 1.089965 0.000000 19 C 2.304236 1.495582 2.264906 0.000000 20 O 3.505843 2.505414 2.921435 1.217538 0.000000 21 O 2.355689 2.355682 3.381390 1.409839 2.243296 22 C 1.495573 2.304225 3.379664 2.273473 3.405634 23 O 2.505417 3.505836 4.566174 3.405622 4.449538 21 22 23 21 O 0.000000 22 C 1.409849 0.000000 23 O 2.243283 1.217538 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): 1.2046996 0.7852183 0.6147818 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 460.7369350381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000292 0.000000 0.000036 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) = -0.803938370517E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.72D-04 Max=4.34D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.24D-06 Max=4.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.86D-07 Max=5.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.10D-07 Max=9.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.52D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.72D-09 Max=2.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003251396 0.000175882 0.002142038 2 1 0.000443605 -0.000003979 0.000315149 3 6 0.001099662 0.000036145 0.000295563 4 1 0.000046797 -0.000004819 -0.000010233 5 6 0.001099497 -0.000035587 0.000294881 6 1 0.000046667 0.000004855 -0.000010322 7 6 0.003252696 -0.000174923 0.002138619 8 1 0.000443669 0.000003949 0.000314448 9 6 0.001758137 -0.000009521 0.000841978 10 1 0.000160369 -0.000002764 -0.000129393 11 1 -0.000049891 0.000021731 0.000132139 12 6 0.001753857 0.000015571 0.000835949 13 1 -0.000051439 -0.000022695 0.000131253 14 1 0.000160242 0.000005014 -0.000131149 15 1 -0.000308721 -0.000006896 -0.000270491 16 6 -0.003450059 -0.000025245 -0.002873836 17 6 -0.003442787 0.000018172 -0.002862401 18 1 -0.000306776 0.000006078 -0.000267884 19 6 -0.001683628 -0.000003588 -0.000910905 20 8 -0.000842652 0.000051470 0.000314379 21 8 -0.000872466 0.000000644 0.000298616 22 6 -0.001683658 0.000002165 -0.000914760 23 8 -0.000824516 -0.000051660 0.000326361 ------------------------------------------------------------------- Cartesian Forces: Max 0.003450059 RMS 0.001152176 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 = 0.000000142 at pt 68 Maximum DWI gradient std dev = 0.004545465 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 4.65911 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.637603 1.406840 0.486851 2 1 0 1.591026 2.506473 0.436345 3 6 0 0.948521 0.721033 1.415649 4 1 0 0.327464 1.227789 2.170759 5 6 0 0.950558 -0.726902 1.412759 6 1 0 0.331376 -1.238424 2.166199 7 6 0 1.641034 -1.407100 0.480869 8 1 0 1.597477 -2.506652 0.426069 9 6 0 2.553306 -0.758044 -0.491689 10 1 0 3.595848 -1.120157 -0.265299 11 1 0 2.313116 -1.127999 -1.526111 12 6 0 2.552592 0.764121 -0.487351 13 1 0 2.314477 1.139711 -1.520209 14 1 0 3.594253 1.125942 -0.256406 15 1 0 0.172527 1.384111 -1.836952 16 6 0 -0.434023 0.676025 -1.272333 17 6 0 -0.433692 -0.675211 -1.272662 18 1 0 0.172970 -1.382788 -1.837803 19 6 0 -1.477647 -1.136799 -0.306035 20 8 0 -1.877189 -2.224953 0.066232 21 8 0 -2.098414 -0.000381 0.251459 22 6 0 -1.478584 1.136625 -0.305904 23 8 0 -1.879497 2.224389 0.066028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101777 0.000000 3 C 1.344556 2.135333 0.000000 4 H 2.141044 2.497962 1.101229 0.000000 5 C 2.425323 3.437775 1.447939 2.187150 0.000000 6 H 3.394681 4.313162 2.187159 2.466220 1.101232 7 C 2.813948 3.914146 2.425353 3.394677 1.344561 8 H 3.914170 5.013140 3.437785 4.313111 2.135315 9 C 2.546130 3.527648 2.898438 3.998316 2.489316 10 H 3.284230 4.202864 3.636469 4.704207 3.157228 11 H 3.306622 4.193094 3.732960 4.812422 3.264108 12 C 1.483025 2.193995 2.489239 3.497389 2.898289 13 H 2.134902 2.493898 3.265025 4.192759 3.734544 14 H 2.111827 2.529563 3.155886 4.071046 3.634318 15 H 2.747185 2.905119 3.408996 4.013750 3.952509 16 C 2.814330 3.220395 3.023029 3.569201 3.330914 17 C 3.423607 4.140447 3.329719 4.007233 3.021639 18 H 3.915507 4.723240 3.951265 4.786184 3.406022 19 C 4.099214 4.820925 3.507425 3.870945 3.003073 20 O 5.071549 5.878086 4.299348 4.605536 3.471807 21 O 3.999188 4.464355 3.340598 3.328213 3.342556 22 C 3.226779 3.442372 3.004547 3.066592 3.511020 23 O 3.635309 3.501605 3.475521 3.208393 4.304998 6 7 8 9 10 6 H 0.000000 7 C 2.141026 0.000000 8 H 2.497893 1.101778 0.000000 9 C 3.497443 1.483031 2.193973 0.000000 10 H 4.072217 2.111966 2.528605 1.126620 0.000000 11 H 4.191974 2.134845 2.494761 1.124539 1.798642 12 C 3.998164 2.546093 3.527682 1.522172 2.165224 13 H 4.814335 3.308185 4.195003 2.171720 2.885085 14 H 4.701660 3.282521 4.201027 2.165256 2.246118 15 H 4.788334 3.914035 4.721206 3.473711 4.523337 16 C 4.009296 3.423301 4.140168 3.404422 4.525511 17 C 3.567675 2.813365 3.219551 3.088517 4.177313 18 H 4.009735 2.744457 2.901277 2.805054 3.775955 19 C 3.065100 3.227763 3.445121 4.052962 5.073686 20 O 3.203258 3.635753 3.504588 4.700253 5.593265 21 O 3.332096 4.001870 4.468948 4.771249 5.826282 22 C 3.876610 4.101410 4.824044 4.458747 5.553789 23 O 4.614082 5.074834 5.882323 5.371750 6.424576 11 12 13 14 15 11 H 0.000000 12 C 2.171749 0.000000 13 H 2.267718 1.124527 0.000000 14 H 2.886818 1.126635 1.798670 0.000000 15 H 3.315032 2.805444 2.178992 3.777960 0.000000 16 C 3.296312 3.089308 2.798338 4.178701 1.089992 17 C 2.795390 3.406799 3.302674 4.527833 2.219624 18 H 2.177681 3.477865 3.324142 4.527662 2.766900 19 C 3.982279 4.459731 4.586602 5.553974 3.379610 20 O 4.614923 5.372520 5.604268 6.424116 4.566047 21 O 4.888034 4.770971 4.890013 5.825203 3.381634 22 C 4.581966 4.052414 3.982695 5.073090 2.265287 23 O 5.599234 4.699151 4.613252 5.592181 2.922021 16 17 18 19 20 16 C 0.000000 17 C 1.351236 0.000000 18 H 2.219664 1.089995 0.000000 19 C 2.304173 1.495751 2.265250 0.000000 20 O 3.505732 2.505597 2.921941 1.217496 0.000000 21 O 2.355773 2.355767 3.381605 1.409822 2.243205 22 C 1.495743 2.304163 3.379613 2.273424 3.405521 23 O 2.505602 3.505727 4.566062 3.405510 4.449342 21 22 23 21 O 0.000000 22 C 1.409832 0.000000 23 O 2.243192 1.217496 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): 1.2021195 0.7797224 0.6120272 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 460.1808162889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000290 0.000000 0.000037 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) = -0.811260035884E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=2.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.71D-04 Max=4.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=3.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.76D-07 Max=5.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.07D-07 Max=9.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.49D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=2.78D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002996316 0.000138814 0.001957723 2 1 0.000398573 -0.000006306 0.000282435 3 6 0.001176166 0.000027873 0.000380109 4 1 0.000062201 -0.000004134 0.000003911 5 6 0.001175507 -0.000027396 0.000378916 6 1 0.000061990 0.000004150 0.000003712 7 6 0.002996859 -0.000137790 0.001954050 8 1 0.000398528 0.000006265 0.000281715 9 6 0.001667667 -0.000009035 0.000803104 10 1 0.000149334 -0.000002748 -0.000110272 11 1 -0.000035391 0.000019404 0.000124404 12 6 0.001663793 0.000014736 0.000797882 13 1 -0.000036828 -0.000020247 0.000123684 14 1 0.000149190 0.000004758 -0.000111888 15 1 -0.000303484 -0.000006912 -0.000264111 16 6 -0.003254934 -0.000018767 -0.002675672 17 6 -0.003248188 0.000012292 -0.002665325 18 1 -0.000301675 0.000006142 -0.000261812 19 6 -0.001589132 -0.000004469 -0.000857254 20 8 -0.000845895 0.000055309 0.000244195 21 8 -0.000862161 0.000000547 0.000216988 22 6 -0.001589322 0.000003101 -0.000860914 23 8 -0.000829115 -0.000055585 0.000254417 ------------------------------------------------------------------- Cartesian Forces: Max 0.003254934 RMS 0.001081492 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 = 0.000000111 at pt 68 Maximum DWI gradient std dev = 0.004302290 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 4.91797 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.650019 1.407345 0.494885 2 1 0 1.610345 2.507482 0.449901 3 6 0 0.953672 0.721118 1.417521 4 1 0 0.330925 1.227619 2.171401 5 6 0 0.955705 -0.726985 1.414624 6 1 0 0.334824 -1.238254 2.166829 7 6 0 1.653451 -1.407601 0.488886 8 1 0 1.616796 -2.507657 0.439582 9 6 0 2.560241 -0.758020 -0.488287 10 1 0 3.604256 -1.120585 -0.270236 11 1 0 2.311246 -1.127367 -1.521005 12 6 0 2.559511 0.764120 -0.483971 13 1 0 2.312537 1.139048 -1.515149 14 1 0 3.602665 1.126471 -0.261415 15 1 0 0.157533 1.383709 -1.850061 16 6 0 -0.447595 0.675872 -1.283549 17 6 0 -0.447237 -0.675085 -1.283835 18 1 0 0.158062 -1.382420 -1.850797 19 6 0 -1.484279 -1.136782 -0.309608 20 8 0 -1.879941 -2.224838 0.066937 21 8 0 -2.101220 -0.000380 0.252098 22 6 0 -1.485216 1.136600 -0.309492 23 8 0 -1.882199 2.224275 0.066764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101770 0.000000 3 C 1.344271 2.135089 0.000000 4 H 2.140798 2.497705 1.101223 0.000000 5 C 2.425564 3.438172 1.448108 2.187130 0.000000 6 H 3.394750 4.313390 2.187138 2.465880 1.101227 7 C 2.814954 3.915514 2.425592 3.394748 1.344276 8 H 3.915534 5.015154 3.438180 4.313345 2.135074 9 C 2.546358 3.527889 2.898451 3.998319 2.489292 10 H 3.285557 4.202040 3.642250 4.710663 3.163621 11 H 3.305420 4.193788 3.727578 4.806402 3.258177 12 C 1.482927 2.193705 2.489224 3.497488 2.898319 13 H 2.133343 2.495417 3.259100 4.186321 3.729161 14 H 2.112749 2.526361 3.162326 4.078371 3.640166 15 H 2.779720 2.943357 3.427820 4.028224 3.968662 16 C 2.845675 3.254960 3.043251 3.584299 3.349238 17 C 3.449470 4.167519 3.348022 4.020506 3.041812 18 H 3.938394 4.746965 3.967337 4.797943 3.424734 19 C 4.116262 4.840890 3.518291 3.878242 3.015697 20 O 5.082963 5.892675 4.304892 4.608270 3.478608 21 O 4.014028 4.483772 3.348303 3.332721 3.350255 22 C 3.248080 3.469654 3.017180 3.075953 3.521878 23 O 3.650647 3.524892 3.482268 3.212590 4.310494 6 7 8 9 10 6 H 0.000000 7 C 2.140782 0.000000 8 H 2.497643 1.101771 0.000000 9 C 3.497535 1.482933 2.193686 0.000000 10 H 4.079500 2.112885 2.525433 1.126484 0.000000 11 H 4.185531 2.133282 2.496271 1.124687 1.798984 12 C 3.998184 2.546324 3.527915 1.522146 2.165476 13 H 4.808313 3.306958 4.195651 2.171329 2.885183 14 H 4.708193 3.283886 4.200233 2.165508 2.247073 15 H 4.800159 3.936985 4.744959 3.494915 4.543922 16 C 4.022582 3.449171 4.167223 3.425721 4.546598 17 C 3.582717 2.844646 3.254031 3.112025 4.200053 18 H 4.024096 2.776858 2.939370 2.831390 3.800392 19 C 3.074439 3.249044 3.472355 4.066144 5.088713 20 O 3.207504 3.651134 3.527892 4.709039 5.604416 21 O 3.336591 4.016701 4.488344 4.780314 5.837820 22 C 3.883896 4.118446 4.843986 4.470713 5.567688 23 O 4.616770 5.086209 5.896875 5.379353 6.434504 11 12 13 14 15 11 H 0.000000 12 C 2.171359 0.000000 13 H 2.266422 1.124676 0.000000 14 H 2.886887 1.126499 1.799010 0.000000 15 H 3.324494 2.831888 2.194554 3.802486 0.000000 16 C 3.304430 3.112844 2.808291 4.201477 1.090023 17 C 2.805359 3.428064 3.310730 4.548918 2.219232 18 H 2.193175 3.498972 3.333500 4.548182 2.766129 19 C 3.984167 4.471696 4.587869 5.567912 3.379559 20 O 4.614332 5.380158 5.603177 6.434133 4.565938 21 O 4.887110 4.780028 4.889039 5.836762 3.381824 22 C 4.583278 4.065587 3.984538 5.088119 2.265621 23 O 5.598169 4.707881 4.612589 5.603268 2.922546 16 17 18 19 20 16 C 0.000000 17 C 1.350956 0.000000 18 H 2.219269 1.090026 0.000000 19 C 2.304124 1.495907 2.265587 0.000000 20 O 3.505645 2.505786 2.922470 1.217456 0.000000 21 O 2.355844 2.355838 3.381798 1.409801 2.243093 22 C 1.495899 2.304115 3.379563 2.273383 3.405404 23 O 2.505790 3.505641 4.565956 3.405393 4.449113 21 22 23 21 O 0.000000 22 C 1.409811 0.000000 23 O 2.243079 1.217456 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): 1.1995225 0.7741701 0.6092383 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 459.6187774371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000287 0.000000 0.000038 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.818136773115E-01 A.U. after 12 cycles NFock= 11 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=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.71D-04 Max=4.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.82D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.97D-05 Max=2.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.19D-06 Max=3.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.66D-07 Max=5.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.05D-07 Max=9.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.46D-08 Max=1.20D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002768828 0.000109088 0.001796434 2 1 0.000358902 -0.000007470 0.000253529 3 6 0.001240514 0.000020953 0.000461034 4 1 0.000075640 -0.000003532 0.000017114 5 6 0.001239490 -0.000020595 0.000459469 6 1 0.000075371 0.000003525 0.000016834 7 6 0.002768783 -0.000108062 0.001792623 8 1 0.000358776 0.000007419 0.000252803 9 6 0.001577739 -0.000008420 0.000764265 10 1 0.000139217 -0.000002650 -0.000094194 11 1 -0.000023612 0.000017286 0.000116886 12 6 0.001574281 0.000013751 0.000759765 13 1 -0.000024928 -0.000018020 0.000116302 14 1 0.000139068 0.000004442 -0.000095664 15 1 -0.000297355 -0.000006909 -0.000256247 16 6 -0.003080353 -0.000013612 -0.002503054 17 6 -0.003074218 0.000007714 -0.002493832 18 1 -0.000295703 0.000006188 -0.000254252 19 6 -0.001504428 -0.000004763 -0.000812513 20 8 -0.000841462 0.000056199 0.000178313 21 8 -0.000843710 0.000000483 0.000153354 22 6 -0.001504700 0.000003478 -0.000815904 23 8 -0.000826139 -0.000056493 0.000186936 ------------------------------------------------------------------- Cartesian Forces: Max 0.003080353 RMS 0.001019321 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 = 0.000000086 at pt 69 Maximum DWI gradient std dev = 0.004038401 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 5.17684 # 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 6 0 1.662193 1.407762 0.502728 2 1 0 1.628818 2.508294 0.462833 3 6 0 0.959412 0.721186 1.419847 4 1 0 0.335302 1.227461 2.172741 5 6 0 0.961440 -0.727053 1.416943 6 1 0 0.339185 -1.238097 2.168153 7 6 0 1.665624 -1.408013 0.496711 8 1 0 1.635263 -2.508466 0.452470 9 6 0 2.567196 -0.757998 -0.484859 10 1 0 3.612538 -1.120996 -0.274702 11 1 0 2.309851 -1.126777 -1.515885 12 6 0 2.566450 0.764120 -0.480562 13 1 0 2.311074 1.138429 -1.510070 14 1 0 3.610952 1.126978 -0.265949 15 1 0 0.142000 1.383322 -1.863598 16 6 0 -0.461233 0.675736 -1.294698 17 6 0 -0.460849 -0.674975 -1.294945 18 1 0 0.142610 -1.382065 -1.864227 19 6 0 -1.490950 -1.136768 -0.313207 20 8 0 -1.882834 -2.224714 0.067466 21 8 0 -2.104119 -0.000378 0.252583 22 6 0 -1.491887 1.136578 -0.313107 23 8 0 -1.885043 2.224151 0.067321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101761 0.000000 3 C 1.344022 2.134886 0.000000 4 H 2.140582 2.497499 1.101215 0.000000 5 C 2.425753 3.438486 1.448243 2.187098 0.000000 6 H 3.394784 4.313550 2.187106 2.465565 1.101219 7 C 2.815783 3.916626 2.425779 3.394783 1.344027 8 H 3.916643 5.016775 3.438494 4.313511 2.134872 9 C 2.546542 3.528079 2.898424 3.998279 2.489229 10 H 3.286771 4.201292 3.647493 4.716513 3.169413 11 H 3.304262 4.194386 3.722523 4.800754 3.252611 12 C 1.482840 2.193466 2.489170 3.497530 2.898306 13 H 2.131886 2.496868 3.253536 4.180274 3.724103 14 H 2.113615 2.523493 3.168161 4.084996 3.645473 15 H 2.812665 2.981354 3.447840 4.043970 3.985865 16 C 2.876724 3.288692 3.064157 3.600278 3.368206 17 C 3.475158 4.194007 3.366972 4.034595 3.062671 18 H 3.961659 4.770631 3.984467 4.810807 3.444648 19 C 4.133121 4.860213 3.529836 3.886478 3.029109 20 O 5.094266 5.906723 4.311104 4.611921 3.486254 21 O 4.028714 4.502495 3.356841 3.338468 3.358786 22 C 3.269151 3.496067 3.030602 3.086473 3.533413 23 O 3.665917 3.547447 3.489864 3.218091 4.316659 6 7 8 9 10 6 H 0.000000 7 C 2.140567 0.000000 8 H 2.497443 1.101760 0.000000 9 C 3.497570 1.482846 2.193450 0.000000 10 H 4.086085 2.113748 2.522592 1.126355 0.000000 11 H 4.179480 2.131822 2.497710 1.124828 1.799323 12 C 3.998159 2.546510 3.528098 1.522125 2.165720 13 H 4.802660 3.305774 4.196204 2.170966 2.885299 14 H 4.714116 3.285138 4.199515 2.165753 2.247991 15 H 4.813080 3.960308 4.768650 3.516781 4.565177 16 C 4.036678 3.474864 4.193690 3.447146 4.567740 17 C 3.598639 2.875632 3.287679 3.135631 4.222832 18 H 4.039735 2.809675 2.977227 2.858449 3.825591 19 C 3.084932 3.270091 3.498717 4.079396 5.103657 20 O 3.213046 3.666443 3.550458 4.717953 5.615549 21 O 3.342318 4.031376 4.507043 4.789467 5.849272 22 C 3.892115 4.135290 4.863283 4.482753 5.581512 23 O 4.620373 5.097472 5.910884 5.387072 6.444407 11 12 13 14 15 11 H 0.000000 12 C 2.170997 0.000000 13 H 2.265214 1.124816 0.000000 14 H 2.886973 1.126370 1.799348 0.000000 15 H 3.334828 2.859049 2.211297 3.827770 0.000000 16 C 3.313138 3.136478 2.818892 4.224291 1.090053 17 C 2.815975 3.449457 3.319378 4.570058 2.218869 18 H 2.209852 3.520744 3.343733 4.569375 2.765387 19 C 3.986555 4.483735 4.589595 5.581772 3.379511 20 O 4.614225 5.387912 5.602518 6.444121 4.565839 21 O 4.886654 4.789173 4.888533 5.848235 3.381997 22 C 4.585048 4.078832 3.986883 5.103067 2.265942 23 O 5.597534 4.716742 4.612412 5.614340 2.923071 16 17 18 19 20 16 C 0.000000 17 C 1.350712 0.000000 18 H 2.218904 1.090055 0.000000 19 C 2.304086 1.496051 2.265911 0.000000 20 O 3.505574 2.505972 2.922998 1.217420 0.000000 21 O 2.355904 2.355899 3.381972 1.409779 2.242968 22 C 1.496044 2.304078 3.379515 2.273347 3.405284 23 O 2.505977 3.505571 4.565857 3.405274 4.448865 21 22 23 21 O 0.000000 22 C 1.409788 0.000000 23 O 2.242955 1.217420 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): 1.1968995 0.7685784 0.6064236 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 459.0518252614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000285 0.000000 0.000041 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.824620761488E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=4.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.57D-05 Max=7.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.97D-05 Max=2.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.17D-06 Max=3.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.57D-07 Max=4.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 46 RMS=1.03D-07 Max=8.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.44D-08 Max=1.20D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002564652 0.000085332 0.001654122 2 1 0.000323801 -0.000007814 0.000227867 3 6 0.001293644 0.000015182 0.000536679 4 1 0.000087313 -0.000003008 0.000029275 5 6 0.001292377 -0.000014964 0.000534866 6 1 0.000087010 0.000002979 0.000028943 7 6 0.002564170 -0.000084353 0.001650283 8 1 0.000323620 0.000007755 0.000227153 9 6 0.001489320 -0.000007751 0.000725813 10 1 0.000129889 -0.000002482 -0.000080599 11 1 -0.000014048 0.000015348 0.000109629 12 6 0.001486281 0.000012697 0.000721966 13 1 -0.000015236 -0.000015982 0.000109158 14 1 0.000129746 0.000004077 -0.000081921 15 1 -0.000290414 -0.000006896 -0.000247315 16 6 -0.002922319 -0.000009512 -0.002350588 17 6 -0.002916850 0.000004171 -0.002342508 18 1 -0.000288935 0.000006222 -0.000245614 19 6 -0.001427614 -0.000004665 -0.000774498 20 8 -0.000831700 0.000055088 0.000116976 21 8 -0.000818928 0.000000443 0.000103709 22 6 -0.001427909 0.000003484 -0.000777565 23 8 -0.000817872 -0.000055351 0.000124169 ------------------------------------------------------------------- Cartesian Forces: Max 0.002922319 RMS 0.000964070 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.003773723 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 5.43571 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674115 1.408102 0.510384 2 1 0 1.646452 2.508939 0.475145 3 6 0 0.965721 0.721240 1.422641 4 1 0 0.340577 1.227315 2.174795 5 6 0 0.967742 -0.727106 1.419728 6 1 0 0.344442 -1.237954 2.170188 7 6 0 1.677543 -1.408348 0.504348 8 1 0 1.652889 -2.509108 0.464737 9 6 0 2.574133 -0.757978 -0.481422 10 1 0 3.620676 -1.121386 -0.278733 11 1 0 2.308885 -1.126230 -1.510776 12 6 0 2.573374 0.764122 -0.477142 13 1 0 2.310043 1.137858 -1.504997 14 1 0 3.619094 1.127458 -0.270046 15 1 0 0.126012 1.382959 -1.877466 16 6 0 -0.474921 0.675616 -1.305782 17 6 0 -0.474512 -0.674880 -1.305992 18 1 0 0.126698 -1.381731 -1.877998 19 6 0 -1.497651 -1.136756 -0.316840 20 8 0 -1.885847 -2.224586 0.067811 21 8 0 -2.107085 -0.000377 0.252937 22 6 0 -1.498590 1.136558 -0.316754 23 8 0 -1.888010 2.224024 0.067691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101749 0.000000 3 C 1.343806 2.134716 0.000000 4 H 2.140391 2.497335 1.101205 0.000000 5 C 2.425898 3.438731 1.448350 2.187058 0.000000 6 H 3.394789 4.313655 2.187066 2.465277 1.101209 7 C 2.816458 3.917520 2.425922 3.394789 1.343811 8 H 3.917533 5.018062 3.438739 4.313620 2.134705 9 C 2.546687 3.528224 2.898367 3.998206 2.489139 10 H 3.287874 4.200614 3.652223 4.721784 3.174631 11 H 3.303159 4.194897 3.717818 4.795503 3.247432 12 C 1.482762 2.193268 2.489088 3.497527 2.898262 13 H 2.130539 2.498236 3.248359 4.174646 3.719392 14 H 2.114421 2.520936 3.173420 4.090953 3.650262 15 H 2.845889 3.018998 3.468961 4.060921 4.004044 16 C 2.907465 3.321596 3.085745 3.617157 3.387818 17 C 3.500663 4.219911 3.386571 4.049518 3.084214 18 H 3.985227 4.794190 4.002582 4.824728 3.465672 19 C 4.149784 4.878906 3.542053 3.895659 3.043295 20 O 5.105450 5.920246 4.317973 4.616488 3.494724 21 O 4.043213 4.520518 3.366166 3.345417 3.368100 22 C 3.289977 3.521622 3.044801 3.098159 3.545618 23 O 3.681092 3.569259 3.498289 3.224890 4.323481 6 7 8 9 10 6 H 0.000000 7 C 2.140378 0.000000 8 H 2.497284 1.101748 0.000000 9 C 3.497562 1.482767 2.193254 0.000000 10 H 4.092006 2.114551 2.520060 1.126233 0.000000 11 H 4.173849 2.130472 2.499067 1.124960 1.799652 12 C 3.998100 2.546656 3.528237 1.522106 2.165952 13 H 4.797401 3.304647 4.196673 2.170631 2.885423 14 H 4.719456 3.286278 4.198867 2.165986 2.248862 15 H 4.827049 3.983928 4.792229 3.539187 4.586978 16 C 4.051602 3.500369 4.219572 3.468644 4.588896 17 C 3.615462 2.906313 3.320499 3.159281 4.245609 18 H 4.056586 2.842781 3.014738 2.886075 3.851404 19 C 3.096588 3.290893 3.524219 4.092675 5.118492 20 O 3.219878 3.681652 3.572276 4.726946 5.626628 21 O 3.349244 4.045863 4.525041 4.798650 5.860596 22 C 3.901276 4.151937 4.881949 4.494825 5.595234 23 O 4.624892 5.108617 5.924369 5.394865 6.454254 11 12 13 14 15 11 H 0.000000 12 C 2.170664 0.000000 13 H 2.264095 1.124948 0.000000 14 H 2.887070 1.126248 1.799675 0.000000 15 H 3.345957 2.886771 2.229080 3.853661 0.000000 16 C 3.322386 3.160155 2.830084 4.247102 1.090081 17 C 2.827181 3.470926 3.328569 4.591212 2.218539 18 H 2.227571 3.543064 3.354766 4.591119 2.764691 19 C 3.989400 4.495806 4.591745 5.595529 3.379468 20 O 4.614554 5.395739 5.602254 6.454048 4.565749 21 O 4.886617 4.798350 4.888449 5.859578 3.382153 22 C 4.587240 4.092105 3.989688 5.117906 2.266245 23 O 5.597292 4.725685 4.612673 5.625364 2.923578 16 17 18 19 20 16 C 0.000000 17 C 1.350497 0.000000 18 H 2.218571 1.090084 0.000000 19 C 2.304057 1.496184 2.266217 0.000000 20 O 3.505516 2.506151 2.923511 1.217385 0.000000 21 O 2.355957 2.355952 3.382131 1.409756 2.242838 22 C 1.496176 2.304048 3.379471 2.273314 3.405165 23 O 2.506155 3.505513 4.565766 3.405155 4.448610 21 22 23 21 O 0.000000 22 C 1.409764 0.000000 23 O 2.242826 1.217385 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): 1.1942450 0.7629628 0.6035908 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 458.4809716915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000282 0.000000 0.000045 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) = -0.830754533254E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.69D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.97D-05 Max=2.66D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=3.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.48D-07 Max=4.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.02D-07 Max=8.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.42D-08 Max=1.19D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002380410 0.000066428 0.001527634 2 1 0.000292631 -0.000007599 0.000205006 3 6 0.001336449 0.000010417 0.000605791 4 1 0.000097387 -0.000002559 0.000040320 5 6 0.001335050 -0.000010347 0.000603850 6 1 0.000097068 0.000002508 0.000039959 7 6 0.002379632 -0.000065528 0.001523865 8 1 0.000292417 0.000007536 0.000204315 9 6 0.001403185 -0.000007075 0.000688013 10 1 0.000121254 -0.000002261 -0.000069062 11 1 -0.000006305 0.000013573 0.000102668 12 6 0.001400562 0.000011630 0.000684758 13 1 -0.000007360 -0.000014116 0.000102286 14 1 0.000121128 0.000003675 -0.000070233 15 1 -0.000282762 -0.000006868 -0.000237663 16 6 -0.002777592 -0.000006268 -0.002213964 17 6 -0.002772813 0.000001465 -0.002207010 18 1 -0.000281460 0.000006238 -0.000236229 19 6 -0.001357245 -0.000004307 -0.000741491 20 8 -0.000818450 0.000052679 0.000060329 21 8 -0.000789578 0.000000404 0.000064800 22 6 -0.001357504 0.000003273 -0.000744195 23 8 -0.000806103 -0.000052897 0.000066253 ------------------------------------------------------------------- Cartesian Forces: Max 0.002777592 RMS 0.000914470 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 = 0.000000051 at pt 69 Maximum DWI gradient std dev = 0.003524921 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 5.69458 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.685782 1.408376 0.517859 2 1 0 1.663266 2.509444 0.486845 3 6 0 0.972575 0.721281 1.425904 4 1 0 0.346723 1.227181 2.177570 5 6 0 0.974589 -0.727148 1.422981 6 1 0 0.350568 -1.237824 2.172941 7 6 0 1.689206 -1.408618 0.511804 8 1 0 1.669692 -2.509610 0.476392 9 6 0 2.581022 -0.757959 -0.477992 10 1 0 3.628653 -1.121752 -0.282369 11 1 0 2.308305 -1.125727 -1.505700 12 6 0 2.580250 0.764123 -0.473727 13 1 0 2.309403 1.137332 -1.499954 14 1 0 3.627076 1.127908 -0.273741 15 1 0 0.109650 1.382624 -1.891575 16 6 0 -0.488644 0.675510 -1.316799 17 6 0 -0.488213 -0.674798 -1.316976 18 1 0 0.110404 -1.381424 -1.892020 19 6 0 -1.504377 -1.136744 -0.320511 20 8 0 -1.888968 -2.224458 0.067968 21 8 0 -2.110093 -0.000375 0.253179 22 6 0 -1.505316 1.136539 -0.320438 23 8 0 -1.891086 2.223897 0.067868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101735 0.000000 3 C 1.343618 2.134576 0.000000 4 H 2.140222 2.497205 1.101193 0.000000 5 C 2.426005 3.438918 1.448434 2.187012 0.000000 6 H 3.394771 4.313713 2.187019 2.465013 1.101197 7 C 2.817002 3.918228 2.426027 3.394771 1.343622 8 H 3.918238 5.019069 3.438925 4.313683 2.134565 9 C 2.546798 3.528330 2.898288 3.998110 2.489031 10 H 3.288869 4.200003 3.656463 4.726505 3.179306 11 H 3.302121 4.195329 3.713478 4.790664 3.242659 12 C 1.482692 2.193104 2.488986 3.497491 2.898195 13 H 2.129304 2.499511 3.243586 4.169456 3.715045 14 H 2.115163 2.518667 3.178131 4.096279 3.654557 15 H 2.879276 3.056195 3.491086 4.079008 4.023125 16 C 2.937889 3.353679 3.108002 3.634940 3.408063 17 C 3.525973 4.245236 3.406806 4.065279 3.106428 18 H 4.009029 4.817596 4.021607 4.839651 3.487710 19 C 4.166247 4.896986 3.554928 3.905780 3.058236 20 O 5.116514 5.933266 4.325482 4.621963 3.503991 21 O 4.057500 4.537844 3.376228 3.353524 3.378151 22 C 3.310551 3.546334 3.059754 3.110998 3.558479 23 O 3.696154 3.590334 3.507516 3.232966 4.330946 6 7 8 9 10 6 H 0.000000 7 C 2.140210 0.000000 8 H 2.497160 1.101734 0.000000 9 C 3.497520 1.482697 2.193092 0.000000 10 H 4.097300 2.115292 2.517816 1.126120 0.000000 11 H 4.168657 2.129233 2.500329 1.125083 1.799965 12 C 3.998016 2.546770 3.528339 1.522088 2.166171 13 H 4.792553 3.303586 4.197066 2.170325 2.885550 14 H 4.724241 3.287307 4.198285 2.166205 2.249678 15 H 4.842012 4.007775 4.815650 3.562020 4.609212 16 C 4.067359 3.525679 4.244872 3.490168 4.610025 17 C 3.633191 2.936679 3.352501 3.182925 4.268345 18 H 4.074580 2.876060 3.051812 2.914126 3.877690 19 C 3.109395 3.311440 3.548878 4.105942 5.133194 20 O 3.227983 3.696744 3.593352 4.735979 5.637627 21 O 3.357323 4.060136 4.542341 4.807817 5.871755 22 C 3.911374 4.168384 4.900002 4.506895 5.608830 23 O 4.630319 5.119642 5.937350 5.402701 6.464020 11 12 13 14 15 11 H 0.000000 12 C 2.170359 0.000000 13 H 2.263067 1.125071 0.000000 14 H 2.887171 1.126135 1.799986 0.000000 15 H 3.357799 2.914910 2.247765 3.880020 0.000000 16 C 3.332126 3.183823 2.841811 4.269870 1.090107 17 C 2.838920 3.492424 3.338256 4.612341 2.218240 18 H 2.246195 3.565819 3.366519 4.613302 2.764049 19 C 3.992661 4.507876 4.594282 5.609158 3.379430 20 O 4.615272 5.403606 5.602350 6.463889 4.565668 21 O 4.886954 4.807511 4.888742 5.870756 3.382295 22 C 4.589816 4.105367 3.992911 5.132612 2.266527 23 O 5.597409 4.734671 4.613328 5.636311 2.924056 16 17 18 19 20 16 C 0.000000 17 C 1.350308 0.000000 18 H 2.218269 1.090110 0.000000 19 C 2.304033 1.496305 2.266501 0.000000 20 O 3.505467 2.506318 2.923995 1.217352 0.000000 21 O 2.356003 2.355998 3.382274 1.409732 2.242709 22 C 1.496298 2.304025 3.379433 2.273284 3.405048 23 O 2.506322 3.505464 4.565684 3.405039 4.448356 21 22 23 21 O 0.000000 22 C 1.409740 0.000000 23 O 2.242698 1.217352 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): 1.1915564 0.7573371 0.6007460 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 457.9072058631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000280 0.000000 0.000050 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.836572976915E-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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.69D-04 Max=4.36D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=8.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.12D-06 Max=3.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.41D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.00D-07 Max=8.72D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.40D-08 Max=1.18D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002213483 0.000051448 0.001414560 2 1 0.000264882 -0.000007028 0.000184599 3 6 0.001369760 0.000006548 0.000667503 4 1 0.000105994 -0.000002182 0.000050176 5 6 0.001368328 -0.000006629 0.000665529 6 1 0.000105676 0.000002113 0.000049810 7 6 0.002212526 -0.000050649 0.001410945 8 1 0.000264655 0.000006964 0.000183944 9 6 0.001319918 -0.000006429 0.000651060 10 1 0.000113239 -0.000002001 -0.000059261 11 1 -0.000000083 0.000011952 0.000096031 12 6 0.001317709 0.000010585 0.000648343 13 1 -0.000001001 -0.000012411 0.000095721 14 1 0.000113135 0.000003250 -0.000060281 15 1 -0.000274509 -0.000006808 -0.000227561 16 6 -0.002643616 -0.000003721 -0.002089841 17 6 -0.002639529 -0.000000589 -0.002083939 18 1 -0.000273391 0.000006235 -0.000226384 19 6 -0.001292206 -0.000003825 -0.000712165 20 8 -0.000803099 0.000049512 0.000008404 21 8 -0.000757270 0.000000404 0.000034052 22 6 -0.001292412 0.000002883 -0.000714499 23 8 -0.000792187 -0.000049624 0.000013253 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643616 RMS 0.000869519 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 = 0.000000040 at pt 69 Maximum DWI gradient std dev = 0.003304065 at pt 71 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 5.95345 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.697193 1.408594 0.525158 2 1 0 1.679285 2.509833 0.497947 3 6 0 0.979948 0.721313 1.429632 4 1 0 0.353707 1.227058 2.181058 5 6 0 0.981955 -0.727181 1.426698 6 1 0 0.357532 -1.237706 2.176407 7 6 0 1.700612 -1.408832 0.519084 8 1 0 1.685699 -2.509997 0.487451 9 6 0 2.587836 -0.757941 -0.474583 10 1 0 3.636460 -1.122091 -0.285645 11 1 0 2.308069 -1.125269 -1.500675 12 6 0 2.587053 0.764126 -0.470331 13 1 0 2.309113 1.136854 -1.494958 14 1 0 3.634887 1.128325 -0.277072 15 1 0 0.092988 1.382320 -1.905845 16 6 0 -0.502386 0.675415 -1.327744 17 6 0 -0.501935 -0.674725 -1.327892 18 1 0 0.093803 -1.381146 -1.906214 19 6 0 -1.511120 -1.136733 -0.324222 20 8 0 -1.892184 -2.224334 0.067933 21 8 0 -2.113123 -0.000374 0.253323 22 6 0 -1.512059 1.136521 -0.324161 23 8 0 -1.894262 2.223774 0.067851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101721 0.000000 3 C 1.343454 2.134458 0.000000 4 H 2.140073 2.497104 1.101180 0.000000 5 C 2.426082 3.439056 1.448498 2.186962 0.000000 6 H 3.394734 4.313735 2.186968 2.464771 1.101183 7 C 2.817435 3.918780 2.426102 3.394735 1.343458 8 H 3.918789 5.019845 3.439062 4.313709 2.134449 9 C 2.546881 3.528403 2.898194 3.997997 2.488910 10 H 3.289760 4.199455 3.660241 4.730707 3.183468 11 H 3.301156 4.195692 3.709511 4.786244 3.238297 12 C 1.482630 2.192966 2.488871 3.497428 2.898112 13 H 2.128182 2.500685 3.239225 4.164714 3.711071 14 H 2.115841 2.516665 3.182326 4.101012 3.658385 15 H 2.912720 3.092869 3.514119 4.098153 4.043031 16 C 2.967987 3.384955 3.130901 3.653614 3.428920 17 C 3.551081 4.269991 3.427658 4.081867 3.129289 18 H 4.032999 4.840812 4.041466 4.855519 3.510667 19 C 4.182512 4.914477 3.568439 3.916825 3.073903 20 O 5.127460 5.945808 4.333613 4.628329 3.514027 21 O 4.071559 4.554485 3.386979 3.362738 3.388888 22 C 3.330866 3.570228 3.075433 3.124965 3.571974 23 O 3.711091 3.610685 3.517516 3.242291 4.339035 6 7 8 9 10 6 H 0.000000 7 C 2.140062 0.000000 8 H 2.497063 1.101719 0.000000 9 C 3.497453 1.482634 2.192957 0.000000 10 H 4.102004 2.115967 2.515835 1.126017 0.000000 11 H 4.163913 2.128108 2.501492 1.125196 1.800258 12 C 3.997914 2.546855 3.528408 1.522072 2.166373 13 H 4.788123 3.302599 4.197393 2.170046 2.885675 14 H 4.728501 3.288230 4.197763 2.166408 2.250432 15 H 4.857911 4.031782 4.838876 3.585177 4.631772 16 C 4.083940 3.550783 4.269601 3.511676 4.631095 17 C 3.651814 2.966723 3.383701 3.206517 4.291005 18 H 4.093644 2.909411 3.088376 2.942474 3.904327 19 C 3.123332 3.331730 3.572719 4.119167 5.147745 20 O 3.237332 3.711706 3.613702 4.745020 5.648527 21 O 3.366509 4.074182 4.558955 4.816926 5.882724 22 C 3.922394 4.184632 4.917466 4.518933 5.622283 23 O 4.636640 5.130551 5.949855 5.410551 6.473689 11 12 13 14 15 11 H 0.000000 12 C 2.170081 0.000000 13 H 2.262131 1.125184 0.000000 14 H 2.887271 1.126031 1.800277 0.000000 15 H 3.370274 2.943336 2.267221 3.906720 0.000000 16 C 3.342309 3.207438 2.854017 4.292560 1.090131 17 C 2.851135 3.513909 3.348391 4.633413 2.217971 18 H 2.265593 3.588906 3.378913 4.635819 2.763466 19 C 3.996296 4.519916 4.597173 5.622642 3.379396 20 O 4.616341 5.411486 5.602777 6.473628 4.565595 21 O 4.887621 4.816617 4.889371 5.881743 3.382422 22 C 4.592741 4.118588 3.996514 5.147169 2.266786 23 O 5.597853 4.743669 4.614339 5.647165 2.924497 16 17 18 19 20 16 C 0.000000 17 C 1.350141 0.000000 18 H 2.217998 1.090133 0.000000 19 C 2.304014 1.496415 2.266763 0.000000 20 O 3.505424 2.506473 2.924442 1.217321 0.000000 21 O 2.356043 2.356039 3.382404 1.409708 2.242584 22 C 1.496408 2.304006 3.379399 2.273254 3.404935 23 O 2.506475 3.505421 4.565609 3.404927 4.448109 21 22 23 21 O 0.000000 22 C 1.409715 0.000000 23 O 2.242574 1.217321 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): 1.1888338 0.7517133 0.5978943 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 457.3314752933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000279 0.000000 0.000056 Rot= 1.000000 0.000000 -0.000048 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) = -0.842104950679E-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.68D-04 Max=4.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.60D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.10D-06 Max=3.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.86D-08 Max=8.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.38D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=2.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002061827 0.000039625 0.001313045 2 1 0.000240152 -0.000006256 0.000166377 3 6 0.001394330 0.000003486 0.000721249 4 1 0.000113243 -0.000001873 0.000058820 5 6 0.001392945 -0.000003709 0.000719325 6 1 0.000112943 0.000001787 0.000058465 7 6 0.002060797 -0.000038935 0.001309653 8 1 0.000239928 0.000006195 0.000165770 9 6 0.001239957 -0.000005832 0.000615103 10 1 0.000105784 -0.000001716 -0.000050953 11 1 0.000004852 0.000010479 0.000089748 12 6 0.001238152 0.000009593 0.000612875 13 1 0.000004070 -0.000010861 0.000089493 14 1 0.000105708 0.000002815 -0.000051822 15 1 -0.000265785 -0.000006720 -0.000217245 16 6 -0.002518439 -0.000001725 -0.001975652 17 6 -0.002515018 -0.000002116 -0.001970740 18 1 -0.000264841 0.000006200 -0.000216291 19 6 -0.001231681 -0.000003227 -0.000685517 20 8 -0.000786658 0.000045904 -0.000038806 21 8 -0.000723375 0.000000398 0.000009451 22 6 -0.001231795 0.000002410 -0.000687478 23 8 -0.000777097 -0.000045920 -0.000034872 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518439 RMS 0.000828423 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 = 0.000000031 at pt 69 Maximum DWI gradient std dev = 0.003118156 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 6.21232 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.708351 1.408766 0.532289 2 1 0 1.694542 2.510127 0.508473 3 6 0 0.987812 0.721336 1.433813 4 1 0 0.361493 1.226945 2.185244 5 6 0 0.989811 -0.727205 1.430869 6 1 0 0.365298 -1.237599 2.180570 7 6 0 1.711765 -1.409001 0.526196 8 1 0 1.700944 -2.510289 0.497935 9 6 0 2.594557 -0.757924 -0.471206 10 1 0 3.644088 -1.122400 -0.288600 11 1 0 2.308136 -1.124854 -1.495716 12 6 0 2.593765 0.764128 -0.466965 13 1 0 2.309131 1.136423 -1.490024 14 1 0 3.642521 1.128705 -0.280076 15 1 0 0.076094 1.382046 -1.920206 16 6 0 -0.516131 0.675331 -1.338610 17 6 0 -0.515663 -0.674662 -1.338733 18 1 0 0.076962 -1.380897 -1.920509 19 6 0 -1.517874 -1.136721 -0.327974 20 8 0 -1.895488 -2.224216 0.067706 21 8 0 -2.116160 -0.000372 0.253382 22 6 0 -1.518813 1.136504 -0.327924 23 8 0 -1.897529 2.223658 0.067640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101705 0.000000 3 C 1.343310 2.134361 0.000000 4 H 2.139941 2.497025 1.101165 0.000000 5 C 2.426132 3.439154 1.448546 2.186909 0.000000 6 H 3.394683 4.313728 2.186915 2.464552 1.101168 7 C 2.817775 3.919206 2.426151 3.394684 1.343314 8 H 3.919212 5.020431 3.439160 4.313706 2.134353 9 C 2.546940 3.528449 2.898092 3.997875 2.488783 10 H 3.290552 4.198964 3.663587 4.734422 3.187152 11 H 3.300269 4.195993 3.705916 4.782243 3.234347 12 C 1.482573 2.192851 2.488750 3.497349 2.898019 13 H 2.127171 2.501754 3.235275 4.160419 3.707469 14 H 2.116455 2.514907 3.186039 4.105191 3.661776 15 H 2.946135 3.128965 3.537967 4.118280 4.063683 16 C 2.997751 3.415446 3.154408 3.673152 3.450359 17 C 3.575980 4.294189 3.449095 4.099259 3.152762 18 H 4.057077 4.863804 4.062082 4.872269 3.534451 19 C 4.198582 4.931406 3.582559 3.928766 3.090261 20 O 5.138293 5.957902 4.342342 4.635563 3.524798 21 O 4.085382 4.570463 3.398370 3.373005 3.400267 22 C 3.350923 3.593335 3.091803 3.140023 3.586078 23 O 3.725898 3.630341 3.528256 3.252824 4.347726 6 7 8 9 10 6 H 0.000000 7 C 2.139930 0.000000 8 H 2.496988 1.101704 0.000000 9 C 3.497370 1.482577 2.192843 0.000000 10 H 4.106158 2.116579 2.514096 1.125922 0.000000 11 H 4.159617 2.127094 2.502550 1.125299 1.800528 12 C 3.997801 2.546916 3.528451 1.522058 2.166559 13 H 4.784112 3.301692 4.197663 2.169794 2.885793 14 H 4.732268 3.289050 4.197297 2.166594 2.251122 15 H 4.874684 4.055890 4.861874 3.608563 4.654564 16 C 4.101322 3.575676 4.293774 3.533128 4.652072 17 C 3.671306 2.996440 3.414122 3.230017 4.313557 18 H 4.113700 2.942744 3.124375 2.971004 3.931200 19 C 3.138361 3.351762 3.595776 4.132323 5.162131 20 O 3.247885 3.726534 3.633353 4.754045 5.659315 21 O 3.376747 4.087990 4.574906 4.825947 5.893483 22 C 3.934309 4.200684 4.934367 4.530916 5.635578 23 O 4.643831 5.141350 5.961914 5.418396 6.483249 11 12 13 14 15 11 H 0.000000 12 C 2.169831 0.000000 13 H 2.261284 1.125286 0.000000 14 H 2.887368 1.125937 1.800545 0.000000 15 H 3.383305 2.971935 2.287322 3.933651 0.000000 16 C 3.352884 3.230960 2.866643 4.315140 1.090152 17 C 2.863766 3.535341 3.358925 4.654394 2.217732 18 H 2.285639 3.612232 3.391872 4.658577 2.762943 19 C 4.000264 4.531900 4.600382 5.635967 3.379368 20 O 4.617720 5.419360 5.603502 6.483253 4.565529 21 O 4.888578 4.825635 4.890293 5.892520 3.382535 22 C 4.595978 4.131742 4.000454 5.161562 2.267021 23 O 5.598592 4.752657 4.615668 5.657913 2.924898 16 17 18 19 20 16 C 0.000000 17 C 1.349993 0.000000 18 H 2.217756 1.090154 0.000000 19 C 2.303998 1.496515 2.267000 0.000000 20 O 3.505385 2.506612 2.924850 1.217292 0.000000 21 O 2.356078 2.356074 3.382519 1.409684 2.242466 22 C 1.496508 2.303989 3.379369 2.273226 3.404827 23 O 2.506614 3.505381 4.565541 3.404820 4.447875 21 22 23 21 O 0.000000 22 C 1.409691 0.000000 23 O 2.242456 1.217292 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): 1.1860796 0.7461016 0.5950396 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 456.7546692028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000277 0.000000 0.000062 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.847374529649E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.67D-04 Max=4.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.54D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.57D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=3.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.26D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.72D-08 Max=8.51D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.40D-08 Max=1.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.52D-09 Max=2.47D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001923810 0.000030318 0.001221641 2 1 0.000218120 -0.000005401 0.000150132 3 6 0.001410852 0.000001136 0.000766746 4 1 0.000119242 -0.000001626 0.000066245 5 6 0.001409581 -0.000001493 0.000764942 6 1 0.000118969 0.000001527 0.000065916 7 6 0.001922789 -0.000029741 0.001218525 8 1 0.000217912 0.000005345 0.000149578 9 6 0.001163601 -0.000005295 0.000580258 10 1 0.000098837 -0.000001421 -0.000043945 11 1 0.000008683 0.000009150 0.000083837 12 6 0.001162192 0.000008674 0.000578474 13 1 0.000008039 -0.000009464 0.000083625 14 1 0.000098794 0.000002381 -0.000044665 15 1 -0.000256714 -0.000006601 -0.000206882 16 6 -0.002400581 -0.000000174 -0.001869510 17 6 -0.002397784 -0.000003231 -0.001865492 18 1 -0.000255935 0.000006134 -0.000206123 19 6 -0.001175025 -0.000002584 -0.000660797 20 8 -0.000769823 0.000042113 -0.000081383 21 8 -0.000689016 0.000000396 -0.000010521 22 6 -0.001175042 0.000001887 -0.000662395 23 8 -0.000761500 -0.000042031 -0.000078204 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400581 RMS 0.000790553 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 = 0.000000025 at pt 69 Maximum DWI gradient std dev = 0.002969273 at pt 71 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 6.47120 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.719266 1.408899 0.539259 2 1 0 1.709079 2.510345 0.518450 3 6 0 0.996136 0.721352 1.438429 4 1 0 0.370039 1.226841 2.190102 5 6 0 0.998129 -0.727224 1.435475 6 1 0 0.373826 -1.237503 2.185406 7 6 0 1.722673 -1.409132 0.533148 8 1 0 1.715469 -2.510505 0.507872 9 6 0 2.601168 -0.757908 -0.467870 10 1 0 3.651534 -1.122678 -0.291273 11 1 0 2.308464 -1.124482 -1.490833 12 6 0 2.600369 0.764130 -0.463639 13 1 0 2.309419 1.136036 -1.485163 14 1 0 3.649974 1.129049 -0.282789 15 1 0 0.059027 1.381803 -1.934597 16 6 0 -0.529865 0.675256 -1.349389 17 6 0 -0.529382 -0.674606 -1.349492 18 1 0 0.059940 -1.380677 -1.934846 19 6 0 -1.524633 -1.136710 -0.331766 20 8 0 -1.898875 -2.224106 0.067290 21 8 0 -2.119191 -0.000371 0.253365 22 6 0 -1.525571 1.136487 -0.331724 23 8 0 -1.900882 2.223549 0.067237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101689 0.000000 3 C 1.343185 2.134279 0.000000 4 H 2.139823 2.496964 1.101149 0.000000 5 C 2.426163 3.439220 1.448580 2.186854 0.000000 6 H 3.394621 4.313700 2.186859 2.464352 1.101151 7 C 2.818040 3.919528 2.426180 3.394623 1.343189 8 H 3.919532 5.020865 3.439226 4.313680 2.134272 9 C 2.546981 3.528473 2.897985 3.997747 2.488654 10 H 3.291250 4.198528 3.666532 4.737686 3.190392 11 H 3.299461 4.196241 3.702686 4.778649 3.230800 12 C 1.482523 2.192752 2.488626 3.497258 2.897920 13 H 2.126269 2.502718 3.231728 4.156562 3.704233 14 H 2.117005 2.513371 3.189305 4.108859 3.664760 15 H 2.979445 3.164446 3.562538 4.139309 4.085009 16 C 3.027179 3.445177 3.178480 3.693517 3.472345 17 C 3.600665 4.317850 3.471082 4.117424 3.176806 18 H 4.081212 4.886550 4.083378 4.889837 3.558969 19 C 4.214462 4.947804 3.597258 3.941570 3.107273 20 O 5.149021 5.969581 4.351647 4.643634 3.536271 21 O 4.098967 4.585806 3.410356 3.384267 3.412240 22 C 3.370725 3.615694 3.108825 3.156122 3.600760 23 O 3.740579 3.649338 3.539701 3.264516 4.356995 6 7 8 9 10 6 H 0.000000 7 C 2.139813 0.000000 8 H 2.496930 1.101687 0.000000 9 C 3.497276 1.482526 2.192746 0.000000 10 H 4.109804 2.117127 2.512577 1.125838 0.000000 11 H 4.155758 2.126188 2.503503 1.125392 1.800773 12 C 3.997682 2.546959 3.528472 1.522043 2.166726 13 H 4.780511 3.300868 4.197884 2.169568 2.885903 14 H 4.735578 3.289772 4.196881 2.166761 2.251744 15 H 4.892268 4.080050 4.884621 3.632098 4.677504 16 C 4.119475 3.600354 4.317409 3.554490 4.672929 17 C 3.691631 3.025825 3.443789 3.253389 4.335972 18 H 4.134670 2.975985 3.159772 2.999617 3.958212 19 C 3.154435 3.371541 3.618089 4.145389 5.176344 20 O 3.259597 3.741232 3.652344 4.763037 5.669986 21 O 3.387981 4.101562 4.590225 4.834856 5.904021 22 C 3.947086 4.216548 4.950740 4.542824 5.648706 23 O 4.651862 5.152048 5.973561 5.426222 6.492695 11 12 13 14 15 11 H 0.000000 12 C 2.169606 0.000000 13 H 2.260525 1.125379 0.000000 14 H 2.887459 1.125852 1.800788 0.000000 15 H 3.396815 3.000609 2.307955 3.960713 0.000000 16 C 3.363803 3.254353 2.879633 4.337581 1.090171 17 C 2.876758 3.556689 3.369810 4.675258 2.217520 18 H 2.306218 3.635715 3.405321 4.681491 2.762480 19 C 4.004524 4.543811 4.603874 5.649125 3.379343 20 O 4.619374 5.427212 5.604498 6.492759 4.565470 21 O 4.889783 4.834542 4.891471 5.903076 3.382635 22 C 4.599493 4.144808 4.004694 5.175782 2.267231 23 O 5.599597 4.761617 4.617279 5.668549 2.925256 16 17 18 19 20 16 C 0.000000 17 C 1.349862 0.000000 18 H 2.217541 1.090173 0.000000 19 C 2.303984 1.496606 2.267213 0.000000 20 O 3.505348 2.506737 2.925214 1.217264 0.000000 21 O 2.356109 2.356105 3.382621 1.409661 2.242356 22 C 1.496599 2.303975 3.379343 2.273198 3.404725 23 O 2.506737 3.505344 4.565480 3.404719 4.447656 21 22 23 21 O 0.000000 22 C 1.409667 0.000000 23 O 2.242348 1.217264 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): 1.1832979 0.7405105 0.5921848 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 456.1776058143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000276 0.000000 0.000068 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) = -0.852401939702E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.67D-04 Max=4.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.53D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.06D-06 Max=3.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.20D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.59D-08 Max=8.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.41D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-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 6 0.001798083 0.000023000 0.001139184 2 1 0.000198499 -0.000004547 0.000135672 3 6 0.001419971 -0.000000580 0.000803945 4 1 0.000124057 -0.000001437 0.000072451 5 6 0.001418862 0.000000110 0.000802307 6 1 0.000123823 0.000001325 0.000072157 7 6 0.001797151 -0.000022536 0.001136386 8 1 0.000198315 0.000004497 0.000135179 9 6 0.001091065 -0.000004828 0.000546637 10 1 0.000092358 -0.000001124 -0.000038085 11 1 0.000011564 0.000007964 0.000078319 12 6 0.001090043 0.000007838 0.000545262 13 1 0.000011054 -0.000008214 0.000078139 14 1 0.000092351 0.000001958 -0.000038660 15 1 -0.000247414 -0.000006455 -0.000196605 16 6 -0.002288935 0.000001022 -0.001770006 17 6 -0.002286711 -0.000004022 -0.001766795 18 1 -0.000246785 0.000006039 -0.000196011 19 6 -0.001121746 -0.000001931 -0.000637429 20 8 -0.000753040 0.000038306 -0.000119455 21 8 -0.000655070 0.000000399 -0.000027020 22 6 -0.001121650 0.000001347 -0.000638691 23 8 -0.000745843 -0.000038130 -0.000116880 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288935 RMS 0.000755400 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 = 0.000000021 at pt 69 Maximum DWI gradient std dev = 0.002855677 at pt 71 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25888 NET REACTION COORDINATE UP TO THIS POINT = 6.73007 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.729948 1.409002 0.546077 2 1 0 1.722941 2.510502 0.527908 3 6 0 1.004891 0.721362 1.443459 4 1 0 0.379300 1.226747 2.195598 5 6 0 1.006878 -0.727237 1.440495 6 1 0 0.383072 -1.237416 2.190882 7 6 0 1.733350 -1.409232 0.539950 8 1 0 1.729320 -2.510662 0.517295 9 6 0 2.607659 -0.757893 -0.464584 10 1 0 3.658797 -1.122927 -0.293701 11 1 0 2.309012 -1.124150 -1.486033 12 6 0 2.606854 0.764131 -0.460360 13 1 0 2.309935 1.135693 -1.480383 14 1 0 3.657245 1.129357 -0.285251 15 1 0 0.041841 1.381590 -1.948968 16 6 0 -0.543572 0.675188 -1.360074 17 6 0 -0.543078 -0.674557 -1.360159 18 1 0 0.042791 -1.380484 -1.949172 19 6 0 -1.531393 -1.136698 -0.335595 20 8 0 -1.902342 -2.224004 0.066687 21 8 0 -2.122210 -0.000369 0.253277 22 6 0 -1.532330 1.136471 -0.335560 23 8 0 -1.904319 2.223449 0.066645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101673 0.000000 3 C 1.343075 2.134210 0.000000 4 H 2.139717 2.496916 1.101131 0.000000 5 C 2.426176 3.439262 1.448604 2.186798 0.000000 6 H 3.394552 4.313655 2.186804 2.464170 1.101134 7 C 2.818242 3.919766 2.426193 3.394555 1.343079 8 H 3.919770 5.021180 3.439267 4.313639 2.134204 9 C 2.547007 3.528480 2.897877 3.997618 2.488527 10 H 3.291861 4.198141 3.669107 4.740536 3.193225 11 H 3.298733 4.196443 3.699807 4.775449 3.227640 12 C 1.482477 2.192667 2.488503 3.497160 2.897820 13 H 2.125469 2.503576 3.228570 4.153129 3.701350 14 H 2.117494 2.512036 3.192159 4.112058 3.667368 15 H 3.012591 3.199290 3.587747 4.161164 4.106934 16 C 3.056269 3.474181 3.203072 3.714661 3.494836 17 C 3.625133 4.340995 3.493575 4.136319 3.201375 18 H 4.105361 4.909033 4.105282 4.908157 3.584137 19 C 4.230163 4.963708 3.612500 3.955194 3.124896 20 O 5.159658 5.980882 4.361500 4.652508 3.548410 21 O 4.112320 4.600552 3.422892 3.396465 3.424764 22 C 3.390282 3.637352 3.126455 3.173207 3.615987 23 O 3.755140 3.667721 3.551814 3.277311 4.366816 6 7 8 9 10 6 H 0.000000 7 C 2.139708 0.000000 8 H 2.496885 1.101671 0.000000 9 C 3.497175 1.482480 2.192662 0.000000 10 H 4.112985 2.117615 2.511256 1.125763 0.000000 11 H 4.152322 2.125386 2.504353 1.125474 1.800993 12 C 3.997560 2.546986 3.528477 1.522030 2.166875 13 H 4.777304 3.300126 4.198063 2.169367 2.886001 14 H 4.738466 3.290404 4.196512 2.166910 2.252300 15 H 4.910600 4.104218 4.907104 3.655709 4.700520 16 C 4.138358 3.624813 4.340529 3.575735 4.693642 17 C 3.712742 3.054879 3.472737 3.276605 4.358224 18 H 4.156477 3.009077 3.194548 3.028229 3.985276 19 C 3.171499 3.391077 3.639704 4.158351 5.190378 20 O 3.272411 3.755807 3.670720 4.771985 5.680539 21 O 3.400152 4.114902 4.604949 4.843638 5.914335 22 C 3.960684 4.232232 4.966619 4.554643 5.661664 23 O 4.660700 5.162657 5.984833 5.434018 6.502026 11 12 13 14 15 11 H 0.000000 12 C 2.169405 0.000000 13 H 2.259850 1.125462 0.000000 14 H 2.887542 1.125777 1.801006 0.000000 15 H 3.410734 3.029274 2.329011 3.987822 0.000000 16 C 3.375014 3.277588 2.892930 4.359860 1.090187 17 C 2.890051 3.577923 3.380997 4.695981 2.217333 18 H 2.327222 3.659284 3.419189 4.704489 2.762074 19 C 4.009037 4.555635 4.607614 5.662111 3.379321 20 O 4.621268 5.435033 5.605735 6.502145 4.565416 21 O 4.891197 4.843324 4.892864 5.913408 3.382722 22 C 4.603249 4.157771 4.009192 5.189824 2.267417 23 O 5.600838 4.770538 4.619139 5.679073 2.925571 16 17 18 19 20 16 C 0.000000 17 C 1.349745 0.000000 18 H 2.217351 1.090189 0.000000 19 C 2.303971 1.496687 2.267403 0.000000 20 O 3.505313 2.506846 2.925535 1.217238 0.000000 21 O 2.356136 2.356133 3.382710 1.409638 2.242255 22 C 1.496680 2.303963 3.379321 2.273170 3.404630 23 O 2.506845 3.505308 4.565423 3.404624 4.447454 21 22 23 21 O 0.000000 22 C 1.409643 0.000000 23 O 2.242248 1.217237 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): 1.1804942 0.7349471 0.5893319 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 455.6010247351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000276 0.000000 0.000075 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.857204243949E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.66D-04 Max=4.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.52D-05 Max=8.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.96D-05 Max=2.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.04D-06 Max=3.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.13D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.46D-08 Max=8.31D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 13 RMS=1.43D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001683472 0.000017240 0.001064652 2 1 0.000181059 -0.000003750 0.000122842 3 6 0.001422261 -0.000001761 0.000832973 4 1 0.000127792 -0.000001296 0.000077491 5 6 0.001421363 0.000001190 0.000831550 6 1 0.000127601 0.000001178 0.000077238 7 6 0.001682671 -0.000016883 0.001062199 8 1 0.000180907 0.000003708 0.000122412 9 6 0.001022445 -0.000004432 0.000514323 10 1 0.000086307 -0.000000835 -0.000033223 11 1 0.000013636 0.000006911 0.000073196 12 6 0.001021795 0.000007095 0.000513322 13 1 0.000013258 -0.000007106 0.000073037 14 1 0.000086338 0.000001553 -0.000033659 15 1 -0.000237985 -0.000006286 -0.000186504 16 6 -0.002182663 0.000001933 -0.001676104 17 6 -0.002180949 -0.000004563 -0.001673594 18 1 -0.000237490 0.000005919 -0.000186048 19 6 -0.001071448 -0.000001279 -0.000615042 20 8 -0.000736576 0.000034584 -0.000153153 21 8 -0.000622172 0.000000401 -0.000040870 22 6 -0.001071249 0.000000809 -0.000615997 23 8 -0.000730371 -0.000034330 -0.000151042 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182663 RMS 0.000722539 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 = 0.000000017 at pt 69 Maximum DWI gradient std dev = 0.002772506 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25888 NET REACTION COORDINATE UP TO THIS POINT = 6.98895 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.740412 1.409079 0.552753 2 1 0 1.736178 2.510613 0.536885 3 6 0 1.014046 0.721367 1.448877 4 1 0 0.389229 1.226659 2.201695 5 6 0 1.016028 -0.727246 1.445904 6 1 0 0.392988 -1.237338 2.196961 7 6 0 1.743810 -1.409307 0.546611 8 1 0 1.742548 -2.510773 0.526239 9 6 0 2.614023 -0.757878 -0.461354 10 1 0 3.665881 -1.123145 -0.295923 11 1 0 2.309743 -1.123857 -1.481320 12 6 0 2.613215 0.764133 -0.457136 13 1 0 2.310643 1.135391 -1.475687 14 1 0 3.664338 1.129628 -0.287498 15 1 0 0.024580 1.381404 -1.963275 16 6 0 -0.557240 0.675128 -1.370655 17 6 0 -0.556736 -0.674513 -1.370726 18 1 0 0.025560 -1.380317 -1.963442 19 6 0 -1.538150 -1.136687 -0.339459 20 8 0 -1.905888 -2.223911 0.065903 21 8 0 -2.125210 -0.000367 0.253124 22 6 0 -1.539086 1.136456 -0.339429 23 8 0 -1.907838 2.223359 0.065871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101657 0.000000 3 C 1.342979 2.134152 0.000000 4 H 2.139621 2.496878 1.101114 0.000000 5 C 2.426177 3.439283 1.448618 2.186743 0.000000 6 H 3.394479 4.313600 2.186748 2.464004 1.101116 7 C 2.818395 3.919940 2.426193 3.394482 1.342982 8 H 3.919942 5.021401 3.439288 4.313586 2.134147 9 C 2.547020 3.528474 2.897771 3.997490 2.488405 10 H 3.292392 4.197800 3.671346 4.743008 3.195688 11 H 3.298083 4.196605 3.697261 4.772620 3.224848 12 C 1.482436 2.192593 2.488384 3.497059 2.897720 13 H 2.124767 2.504334 3.225779 4.150096 3.698802 14 H 2.117925 2.510882 3.194640 4.114831 3.669634 15 H 3.045528 3.233494 3.613512 4.183765 4.129392 16 C 3.085026 3.502496 3.228132 3.736532 3.517788 17 C 3.649385 4.363652 3.516532 4.155899 3.226418 18 H 4.129489 4.931246 4.127724 4.927164 3.609871 19 C 4.245696 4.979157 3.628252 3.969591 3.143085 20 O 5.170216 5.991843 4.371875 4.662146 3.561179 21 O 4.125451 4.614744 3.435936 3.409535 3.437798 22 C 3.409606 3.658359 3.144649 3.191214 3.631722 23 O 3.769593 3.685542 3.564560 3.291150 4.377162 6 7 8 9 10 6 H 0.000000 7 C 2.139613 0.000000 8 H 2.496850 1.101655 0.000000 9 C 3.497072 1.482439 2.192589 0.000000 10 H 4.115743 2.118044 2.510113 1.125697 0.000000 11 H 4.149286 2.124681 2.505103 1.125548 1.801188 12 C 3.997439 2.547001 3.528469 1.522017 2.167006 13 H 4.774471 3.299466 4.198208 2.169188 2.886087 14 H 4.740969 3.290951 4.196184 2.167042 2.252790 15 H 4.929614 4.128359 4.929314 3.679335 4.723548 16 C 4.157925 3.649056 4.363164 3.596838 4.714190 17 C 3.734587 3.083604 3.501005 3.299639 4.380293 18 H 4.179043 3.041972 3.228698 3.056769 4.012318 19 C 3.189491 3.410381 3.660673 4.171198 5.204231 20 O 3.286269 3.770272 3.688534 4.780883 5.690976 21 O 3.413198 4.128022 4.619122 4.852281 5.924426 22 C 3.975057 4.247750 4.982045 4.566363 5.674449 23 O 4.670307 5.173191 5.995770 5.441779 6.511246 11 12 13 14 15 11 H 0.000000 12 C 2.169228 0.000000 13 H 2.259255 1.125535 0.000000 14 H 2.887617 1.125711 1.801199 0.000000 15 H 3.424994 3.057860 2.350393 4.014905 0.000000 16 C 3.386471 3.300640 2.906480 4.381954 1.090201 17 C 2.903592 3.599019 3.392437 4.716543 2.217169 18 H 2.348554 3.682877 3.433409 4.727507 2.761721 19 C 4.013763 4.567362 4.611568 5.674925 3.379303 20 O 4.623371 5.442817 5.607186 6.511416 4.565366 21 O 4.892784 4.851969 4.894438 5.923515 3.382797 22 C 4.607212 4.170621 4.013912 5.203687 2.267581 23 O 5.602289 4.779413 4.621217 5.689487 2.925843 16 17 18 19 20 16 C 0.000000 17 C 1.349641 0.000000 18 H 2.217185 1.090203 0.000000 19 C 2.303958 1.496760 2.267569 0.000000 20 O 3.505279 2.506940 2.925814 1.217212 0.000000 21 O 2.356159 2.356156 3.382786 1.409616 2.242164 22 C 1.496753 2.303951 3.379302 2.273142 3.404541 23 O 2.506938 3.505274 4.565372 3.404536 4.447270 21 22 23 21 O 0.000000 22 C 1.409620 0.000000 23 O 2.242158 1.217212 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): 1.1776746 0.7294170 0.5864822 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 455.0255764641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000275 0.000000 0.000081 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.861795856190E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.66D-04 Max=4.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.51D-05 Max=8.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=3.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.08D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.35D-08 Max=8.22D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.43D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001578878 0.000012690 0.000997133 2 1 0.000165572 -0.000003044 0.000111486 3 6 0.001418312 -0.000002485 0.000854147 4 1 0.000130510 -0.000001197 0.000081405 5 6 0.001417635 0.000001832 0.000852954 6 1 0.000130373 0.000001074 0.000081203 7 6 0.001578269 -0.000012431 0.000995046 8 1 0.000165460 0.000003008 0.000111125 9 6 0.000957782 -0.000004105 0.000483390 10 1 0.000080651 -0.000000561 -0.000029234 11 1 0.000015023 0.000005990 0.000068468 12 6 0.000957501 0.000006440 0.000482726 13 1 0.000014775 -0.000006133 0.000068323 14 1 0.000080722 0.000001174 -0.000029532 15 1 -0.000228507 -0.000006099 -0.000176637 16 6 -0.002081128 0.000002625 -0.001587033 17 6 -0.002079839 -0.000004916 -0.001585106 18 1 -0.000228128 0.000005779 -0.000176297 19 6 -0.001023815 -0.000000658 -0.000593334 20 8 -0.000720553 0.000031028 -0.000182647 21 8 -0.000590756 0.000000406 -0.000052690 22 6 -0.001023530 0.000000283 -0.000594014 23 8 -0.000715206 -0.000030702 -0.000180883 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081128 RMS 0.000691618 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 = 0.000000015 at pt 69 Maximum DWI gradient std dev = 0.002714568 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25888 NET REACTION COORDINATE UP TO THIS POINT = 7.24783 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750674 1.409136 0.559298 2 1 0 1.748845 2.510687 0.545418 3 6 0 1.023571 0.721368 1.454653 4 1 0 0.399779 1.226579 2.208349 5 6 0 1.025549 -0.727252 1.451674 6 1 0 0.403530 -1.237267 2.203600 7 6 0 1.754069 -1.409363 0.553144 8 1 0 1.755209 -2.510847 0.534745 9 6 0 2.620255 -0.757865 -0.458185 10 1 0 3.672789 -1.123336 -0.297976 11 1 0 2.310619 -1.123599 -1.476696 12 6 0 2.619446 0.764133 -0.453970 13 1 0 2.311505 1.135128 -1.471077 14 1 0 3.671258 1.129865 -0.289566 15 1 0 0.007283 1.381243 -1.977483 16 6 0 -0.570858 0.675074 -1.381125 17 6 0 -0.570347 -0.674474 -1.381185 18 1 0 0.008287 -1.380174 -1.977622 19 6 0 -1.544902 -1.136675 -0.343352 20 8 0 -1.909513 -2.223827 0.064944 21 8 0 -2.128192 -0.000365 0.252910 22 6 0 -1.545835 1.136440 -0.343327 23 8 0 -1.911438 2.223278 0.064921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101641 0.000000 3 C 1.342894 2.134103 0.000000 4 H 2.139535 2.496848 1.101095 0.000000 5 C 2.426169 3.439289 1.448625 2.186688 0.000000 6 H 3.394403 4.313537 2.186693 2.463854 1.101098 7 C 2.818507 3.920061 2.426183 3.394407 1.342897 8 H 3.920062 5.021550 3.439294 4.313525 2.134098 9 C 2.547024 3.528457 2.897668 3.997365 2.488289 10 H 3.292850 4.197499 3.673282 4.745141 3.197817 11 H 3.297507 4.196734 3.695024 4.770136 3.222397 12 C 1.482399 2.192527 2.488271 3.496958 2.897623 13 H 2.124155 2.504996 3.223332 4.147437 3.696568 14 H 2.118302 2.509888 3.196782 4.117220 3.671590 15 H 3.078221 3.267065 3.639757 4.207037 4.152316 16 C 3.113455 3.530165 3.253611 3.759071 3.541156 17 C 3.673424 4.385853 3.539905 4.176110 3.251885 18 H 4.153567 4.953188 4.150638 4.946794 3.636096 19 C 4.261074 4.994191 3.644476 3.984713 3.161798 20 O 5.180712 6.002505 4.382744 4.672506 3.574541 21 O 4.138377 4.628430 3.449448 3.423415 3.451301 22 C 3.428713 3.678769 3.163363 3.210076 3.647930 23 O 3.783953 3.702858 3.577899 3.305966 4.388007 6 7 8 9 10 6 H 0.000000 7 C 2.139528 0.000000 8 H 2.496822 1.101639 0.000000 9 C 3.496969 1.482401 2.192524 0.000000 10 H 4.118121 2.118420 2.509128 1.125640 0.000000 11 H 4.146623 2.124066 2.505760 1.125611 1.801357 12 C 3.997320 2.547007 3.528450 1.522004 2.167119 13 H 4.771989 3.298884 4.198323 2.169031 2.886160 14 H 4.743125 3.291421 4.195893 2.167156 2.253217 15 H 4.949249 4.152447 4.951253 3.702927 4.746535 16 C 4.178126 3.673086 4.385344 3.617780 4.734557 17 C 3.757107 3.112009 3.528635 3.322473 4.402161 18 H 4.202291 3.074635 3.262230 3.085179 4.039276 19 C 3.208344 3.429472 3.681051 4.183924 5.217906 20 O 3.301108 3.784643 3.705844 4.789729 5.701306 21 O 3.427059 4.140937 4.632791 4.860782 5.934300 22 C 3.990157 4.263114 4.997060 4.577979 5.687063 23 O 4.680640 5.183664 6.006411 5.449503 6.520361 11 12 13 14 15 11 H 0.000000 12 C 2.169073 0.000000 13 H 2.258734 1.125598 0.000000 14 H 2.887683 1.125653 1.801367 0.000000 15 H 3.439532 3.086310 2.372016 4.041901 0.000000 16 C 3.398128 3.323490 2.920233 4.403848 1.090213 17 C 2.917328 3.619958 3.404087 4.736927 2.217025 18 H 2.370124 3.706443 3.447919 4.750492 2.761418 19 C 4.018667 4.578985 4.615705 5.687567 3.379286 20 O 4.625653 5.450564 5.608826 6.520577 4.565320 21 O 4.894510 4.860474 4.896160 5.933407 3.382861 22 C 4.611350 4.183351 4.018818 5.217374 2.267724 23 O 5.603921 4.788242 4.623484 5.699798 2.926076 16 17 18 19 20 16 C 0.000000 17 C 1.349548 0.000000 18 H 2.217039 1.090215 0.000000 19 C 2.303947 1.496825 2.267714 0.000000 20 O 3.505245 2.507020 2.926052 1.217188 0.000000 21 O 2.356179 2.356177 3.382852 1.409594 2.242083 22 C 1.496818 2.303939 3.379285 2.273116 3.404460 23 O 2.507017 3.505240 4.565324 3.404455 4.447105 21 22 23 21 O 0.000000 22 C 1.409597 0.000000 23 O 2.242077 1.217188 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): 1.1748460 0.7239243 0.5836364 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 454.4518210796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000275 0.000000 0.000088 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) = -0.866188935342E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=4.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.50D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.02D-07 Max=4.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.24D-08 Max=8.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.44D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001483307 0.000009074 0.000935782 2 1 0.000151828 -0.000002443 0.000101450 3 6 0.001408632 -0.000002843 0.000867867 4 1 0.000132289 -0.000001132 0.000084266 5 6 0.001408215 0.000002126 0.000866937 6 1 0.000132209 0.000001007 0.000084116 7 6 0.001482912 -0.000008907 0.000934072 8 1 0.000151763 0.000002414 0.000101155 9 6 0.000897063 -0.000003840 0.000453892 10 1 0.000075362 -0.000000308 -0.000025990 11 1 0.000015845 0.000005190 0.000064120 12 6 0.000897139 0.000005872 0.000453547 13 1 0.000015723 -0.000005284 0.000063983 14 1 0.000075476 0.000000823 -0.000026159 15 1 -0.000219047 -0.000005899 -0.000167045 16 6 -0.001983798 0.000003138 -0.001502184 17 6 -0.001982877 -0.000005119 -0.001500748 18 1 -0.000218763 0.000005623 -0.000166796 19 6 -0.000978595 -0.000000086 -0.000572088 20 8 -0.000704985 0.000027693 -0.000208127 21 8 -0.000561100 0.000000400 -0.000062915 22 6 -0.000978226 -0.000000194 -0.000572526 23 8 -0.000700373 -0.000027307 -0.000206612 ------------------------------------------------------------------- Cartesian Forces: Max 0.001983798 RMS 0.000662335 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 = 0.000000012 at pt 69 Maximum DWI gradient std dev = 0.002676355 at pt 71 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25888 NET REACTION COORDINATE UP TO THIS POINT = 7.50671 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.760753 1.409177 0.565724 2 1 0 1.760996 2.510734 0.553549 3 6 0 1.033436 0.721366 1.460759 4 1 0 0.410902 1.226506 2.215514 5 6 0 1.035413 -0.727256 1.457774 6 1 0 0.414649 -1.237204 2.210755 7 6 0 1.764146 -1.409403 0.559559 8 1 0 1.767357 -2.510895 0.542853 9 6 0 2.626356 -0.757852 -0.455078 10 1 0 3.679529 -1.123500 -0.299893 11 1 0 2.311608 -1.123375 -1.472158 12 6 0 2.625549 0.764134 -0.450865 13 1 0 2.312491 1.134900 -1.466552 14 1 0 3.678010 1.130070 -0.291489 15 1 0 -0.010016 1.381106 -1.991562 16 6 0 -0.584416 0.675026 -1.391477 17 6 0 -0.583900 -0.674439 -1.391528 18 1 0 -0.008994 -1.380053 -1.991679 19 6 0 -1.551648 -1.136663 -0.347273 20 8 0 -1.913217 -2.223752 0.063817 21 8 0 -2.131155 -0.000363 0.252635 22 6 0 -1.552578 1.136426 -0.347250 23 8 0 -1.915120 2.223206 0.063801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101625 0.000000 3 C 1.342819 2.134060 0.000000 4 H 2.139457 2.496823 1.101076 0.000000 5 C 2.426152 3.439284 1.448626 2.186634 0.000000 6 H 3.394327 4.313470 2.186638 2.463717 1.101079 7 C 2.818589 3.920143 2.426166 3.394330 1.342821 8 H 3.920144 5.021644 3.439288 4.313459 2.134055 9 C 2.547021 3.528432 2.897570 3.997246 2.488180 10 H 3.293242 4.197236 3.674947 4.746969 3.199649 11 H 3.297002 4.196833 3.693074 4.767971 3.220262 12 C 1.482365 2.192467 2.488164 3.496860 2.897530 13 H 2.123626 2.505569 3.221202 4.145123 3.694623 14 H 2.118629 2.509037 3.198622 4.119267 3.673268 15 H 3.110646 3.300020 3.666411 4.230905 4.175647 16 C 3.141565 3.557233 3.279458 3.782218 3.564894 17 C 3.697254 4.407628 3.563649 4.196901 3.277726 18 H 4.177573 4.974864 4.173961 4.966984 3.662738 19 C 4.276315 5.008852 3.661136 4.000506 3.180989 20 O 5.191160 6.012906 4.394080 4.683548 3.588459 21 O 4.151117 4.641659 3.463393 3.438045 3.465239 22 C 3.447619 3.698640 3.182553 3.229726 3.664576 23 O 3.798238 3.719725 3.591796 3.321695 4.399321 6 7 8 9 10 6 H 0.000000 7 C 2.139450 0.000000 8 H 2.496799 1.101623 0.000000 9 C 3.496868 1.482367 2.192465 0.000000 10 H 4.120160 2.118746 2.508283 1.125590 0.000000 11 H 4.144304 2.123534 2.506329 1.125666 1.801503 12 C 3.997205 2.547005 3.528424 1.521992 2.167216 13 H 4.769829 3.298376 4.198416 2.168894 2.886219 14 H 4.744969 3.291820 4.195634 2.167253 2.253586 15 H 4.969442 4.176459 4.972925 3.726444 4.769438 16 C 4.198908 3.696908 4.407103 3.638549 4.754732 17 C 3.780244 3.140101 3.555673 3.345092 4.423816 18 H 4.226148 3.107040 3.295159 3.113413 4.066098 19 C 3.227993 3.448365 3.700896 4.196527 5.231408 20 O 3.316863 3.798937 3.722708 4.798524 5.711536 21 O 3.441674 4.153669 4.646008 4.869143 5.943968 22 C 4.005932 4.278342 5.011706 4.589489 5.699513 23 O 4.691659 5.194095 6.016796 5.457192 6.529380 11 12 13 14 15 11 H 0.000000 12 C 2.168937 0.000000 13 H 2.258282 1.125652 0.000000 14 H 2.887740 1.125604 1.801510 0.000000 15 H 3.454294 3.114579 2.393802 4.068759 0.000000 16 C 3.409943 3.346127 2.934142 4.425530 1.090223 17 C 2.931213 3.640728 3.415906 4.757122 2.216901 18 H 2.391857 3.729941 3.462663 4.773401 2.761160 19 C 4.023716 4.590505 4.619995 5.700045 3.379272 20 O 4.628088 5.458274 5.610631 6.529639 4.565278 21 O 4.896346 4.868839 4.898001 5.943092 3.382914 22 C 4.615631 4.195960 4.023878 5.230889 2.267846 23 O 5.605711 4.797024 4.625914 5.710016 2.926271 16 17 18 19 20 16 C 0.000000 17 C 1.349465 0.000000 18 H 2.216913 1.090224 0.000000 19 C 2.303935 1.496882 2.267838 0.000000 20 O 3.505212 2.507087 2.926253 1.217165 0.000000 21 O 2.356195 2.356194 3.382906 1.409573 2.242010 22 C 1.496876 2.303928 3.379270 2.273089 3.404385 23 O 2.507083 3.505206 4.565280 3.404381 4.446959 21 22 23 21 O 0.000000 22 C 1.409576 0.000000 23 O 2.242006 1.217165 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): 1.1720154 0.7184721 0.5807942 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 453.8802262339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000275 0.000000 0.000094 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) = -0.870393711341E-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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.64D-04 Max=4.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.49D-05 Max=8.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.95D-05 Max=2.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.97D-07 Max=4.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.13D-08 Max=8.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.44D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-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 6 0.001395796 0.000006176 0.000879816 2 1 0.000139632 -0.000001949 0.000092588 3 6 0.001393735 -0.000002900 0.000874634 4 1 0.000133207 -0.000001094 0.000086155 5 6 0.001393582 0.000002137 0.000873971 6 1 0.000133181 0.000000971 0.000086055 7 6 0.001395641 -0.000006086 0.000878483 8 1 0.000139613 0.000001926 0.000092361 9 6 0.000840221 -0.000003638 0.000425866 10 1 0.000070417 -0.000000078 -0.000023373 11 1 0.000016212 0.000004502 0.000060134 12 6 0.000840639 0.000005386 0.000425810 13 1 0.000016216 -0.000004552 0.000059998 14 1 0.000070574 0.000000506 -0.000023411 15 1 -0.000209648 -0.000005692 -0.000157746 16 6 -0.001890260 0.000003515 -0.001421074 17 6 -0.001889638 -0.000005215 -0.001420046 18 1 -0.000209444 0.000005456 -0.000157573 19 6 -0.000935522 0.000000470 -0.000551180 20 8 -0.000689851 0.000024576 -0.000229774 21 8 -0.000533362 0.000000394 -0.000071851 22 6 -0.000935086 -0.000000662 -0.000551427 23 8 -0.000685857 -0.000024149 -0.000228416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890260 RMS 0.000634433 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 = 0.000000011 at pt 69 Maximum DWI gradient std dev = 0.002653111 at pt 71 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25888 NET REACTION COORDINATE UP TO THIS POINT = 7.76560 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.770668 1.409205 0.572040 2 1 0 1.772686 2.510760 0.561316 3 6 0 1.043615 0.721362 1.467165 4 1 0 0.422552 1.226439 2.223145 5 6 0 1.045591 -0.727257 1.464175 6 1 0 0.426300 -1.237147 2.218379 7 6 0 1.774061 -1.409432 0.565867 8 1 0 1.779047 -2.510922 0.550602 9 6 0 2.632328 -0.757840 -0.452036 10 1 0 3.686107 -1.123640 -0.301706 11 1 0 2.312680 -1.123180 -1.467704 12 6 0 2.631526 0.764134 -0.447823 13 1 0 2.313571 1.134705 -1.462110 14 1 0 3.684605 1.130243 -0.293298 15 1 0 -0.027291 1.380991 -2.005488 16 6 0 -0.597906 0.674983 -1.401704 17 6 0 -0.597387 -0.674407 -1.401749 18 1 0 -0.026255 -1.379952 -2.005589 19 6 0 -1.558387 -1.136651 -0.351217 20 8 0 -1.917003 -2.223687 0.062528 21 8 0 -2.134101 -0.000361 0.252303 22 6 0 -1.559314 1.136412 -0.351195 23 8 0 -1.918885 2.223143 0.062520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101609 0.000000 3 C 1.342752 2.134023 0.000000 4 H 2.139385 2.496801 1.101057 0.000000 5 C 2.426131 3.439270 1.448623 2.186582 0.000000 6 H 3.394250 4.313400 2.186586 2.463593 1.101060 7 C 2.818645 3.920195 2.426143 3.394254 1.342754 8 H 3.920194 5.021697 3.439274 4.313391 2.134018 9 C 2.547013 3.528402 2.897478 3.997132 2.488079 10 H 3.293576 4.197005 3.676370 4.748529 3.201215 11 H 3.296560 4.196908 3.691384 4.766095 3.218413 12 C 1.482334 2.192412 2.488065 3.496764 2.897442 13 H 2.123172 2.506060 3.219362 4.143123 3.692942 14 H 2.118910 2.508311 3.200194 4.121010 3.674699 15 H 3.142786 3.332383 3.693408 4.255300 4.199327 16 C 3.169368 3.583745 3.305624 3.805912 3.588958 17 C 3.720883 4.429013 3.587718 4.218216 3.303890 18 H 4.201488 4.996281 4.197637 4.987674 3.689733 19 C 4.291433 5.023184 3.678198 4.016921 3.200618 20 O 5.201579 6.023087 4.405857 4.695226 3.602899 21 O 4.163692 4.654482 3.477737 3.453365 3.479577 22 C 3.466347 3.718027 3.202177 3.250096 3.681625 23 O 3.812468 3.736203 3.606214 3.338271 4.411079 6 7 8 9 10 6 H 0.000000 7 C 2.139378 0.000000 8 H 2.496779 1.101607 0.000000 9 C 3.496771 1.482336 2.192411 0.000000 10 H 4.121899 2.119028 2.507560 1.125548 0.000000 11 H 4.142297 2.123078 2.506820 1.125713 1.801625 12 C 3.997096 2.546998 3.528393 1.521980 2.167298 13 H 4.767963 3.297938 4.198490 2.168775 2.886264 14 H 4.746536 3.292156 4.195402 2.167336 2.253900 15 H 4.990134 4.200380 4.994340 3.749851 4.792220 16 C 4.220217 3.720530 4.428475 3.659134 4.774705 17 C 3.803936 3.167891 3.582164 3.367488 4.445247 18 H 4.250541 3.139171 3.327510 3.141435 4.092743 19 C 3.248369 3.467083 3.720264 4.209009 5.244744 20 O 3.333469 3.813176 3.739185 4.807275 5.721679 21 O 3.456985 4.166237 4.658822 4.877368 5.953445 22 C 4.022332 4.293450 5.026026 4.600894 5.711806 23 O 4.703321 5.204499 6.026964 5.464849 6.538314 11 12 13 14 15 11 H 0.000000 12 C 2.168818 0.000000 13 H 2.257893 1.125699 0.000000 14 H 2.887789 1.125562 1.801632 0.000000 15 H 3.469229 3.142632 2.415688 4.095441 0.000000 16 C 3.421880 3.368541 2.948167 4.446991 1.090231 17 C 2.945206 3.661318 3.427857 4.777120 2.216793 18 H 2.413684 3.753337 3.477593 4.796197 2.760943 19 C 4.028882 4.601922 4.624414 5.712366 3.379259 20 O 4.630652 5.465953 5.612581 6.538613 4.565238 21 O 4.898266 4.877071 4.899936 5.952586 3.382957 22 C 4.620031 4.208451 4.029065 5.244242 2.267950 23 O 5.607638 4.805767 4.628485 5.720151 2.926432 16 17 18 19 20 16 C 0.000000 17 C 1.349390 0.000000 18 H 2.216803 1.090233 0.000000 19 C 2.303924 1.496933 2.267944 0.000000 20 O 3.505178 2.507142 2.926418 1.217142 0.000000 21 O 2.356209 2.356208 3.382951 1.409552 2.241946 22 C 1.496927 2.303917 3.379256 2.273064 3.404317 23 O 2.507137 3.505173 4.565240 3.404314 4.446830 21 22 23 21 O 0.000000 22 C 1.409555 0.000000 23 O 2.241943 1.217142 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): 1.1691899 0.7130623 0.5779554 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 453.3111710740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000276 0.000000 0.000100 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.874418769960E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.64D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.48D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.97D-06 Max=2.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.03D-08 Max=7.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-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 6 0.001315445 0.000003832 0.000828504 2 1 0.000128792 -0.000001555 0.000084751 3 6 0.001374093 -0.000002727 0.000874994 4 1 0.000133327 -0.000001077 0.000087152 5 6 0.001374210 0.000001938 0.000874605 6 1 0.000133358 0.000000959 0.000087100 7 6 0.001315549 -0.000003815 0.000827547 8 1 0.000128825 0.000001538 0.000084592 9 6 0.000787158 -0.000003486 0.000399333 10 1 0.000065790 0.000000128 -0.000021271 11 1 0.000016227 0.000003913 0.000056483 12 6 0.000787917 0.000004974 0.000399549 13 1 0.000016354 -0.000003919 0.000056344 14 1 0.000065992 0.000000218 -0.000021183 15 1 -0.000200344 -0.000005480 -0.000148756 16 6 -0.001800146 0.000003787 -0.001343328 17 6 -0.001799772 -0.000005235 -0.001342637 18 1 -0.000200206 0.000005280 -0.000148642 19 6 -0.000894404 0.000000986 -0.000530513 20 8 -0.000675066 0.000021711 -0.000247791 21 8 -0.000507598 0.000000386 -0.000079724 22 6 -0.000893910 -0.000001106 -0.000530575 23 8 -0.000671590 -0.000021249 -0.000246534 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800146 RMS 0.000607694 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 = 0.000000009 at pt 69 Maximum DWI gradient std dev = 0.002642053 at pt 71 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 8.02448 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.780438 1.409223 0.578258 2 1 0 1.783965 2.510771 0.568758 3 6 0 1.054080 0.721356 1.473839 4 1 0 0.434684 1.226377 2.231194 5 6 0 1.056059 -0.727256 1.470847 6 1 0 0.438437 -1.237096 2.226425 7 6 0 1.783833 -1.409450 0.572079 8 1 0 1.790333 -2.510934 0.558032 9 6 0 2.638177 -0.757829 -0.449058 10 1 0 3.692535 -1.123758 -0.303441 11 1 0 2.313812 -1.123013 -1.463328 12 6 0 2.637382 0.764133 -0.444843 13 1 0 2.314722 1.134541 -1.457746 14 1 0 3.691051 1.130389 -0.295018 15 1 0 -0.044518 1.380894 -2.019242 16 6 0 -0.611322 0.674944 -1.411801 17 6 0 -0.610801 -0.674379 -1.411841 18 1 0 -0.043473 -1.379868 -2.019333 19 6 0 -1.565120 -1.136640 -0.355180 20 8 0 -1.920871 -2.223629 0.061087 21 8 0 -2.137035 -0.000359 0.251912 22 6 0 -1.566043 1.136399 -0.355158 23 8 0 -1.922735 2.223089 0.061085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101594 0.000000 3 C 1.342692 2.133990 0.000000 4 H 2.139318 2.496783 1.101038 0.000000 5 C 2.426105 3.439249 1.448616 2.186531 0.000000 6 H 3.394175 4.313330 2.186535 2.463480 1.101041 7 C 2.818683 3.920223 2.426117 3.394179 1.342694 8 H 3.920222 5.021720 3.439253 4.313322 2.133986 9 C 2.547001 3.528367 2.897392 3.997025 2.487985 10 H 3.293858 4.196805 3.677582 4.749853 3.202549 11 H 3.296178 4.196963 3.689928 4.764478 3.216823 12 C 1.482306 2.192362 2.487974 3.496673 2.897360 13 H 2.122786 2.506477 3.217783 4.141407 3.691501 14 H 2.119151 2.507696 3.201527 4.122486 3.675910 15 H 3.174630 3.364181 3.720688 4.280154 4.223303 16 C 3.196877 3.609747 3.332061 3.830094 3.613306 17 C 3.744318 4.450040 3.612070 4.240002 3.330331 18 H 4.225300 5.017451 4.221612 5.008805 3.717018 19 C 4.306447 5.037225 3.695628 4.033905 3.220644 20 O 5.211984 6.033083 4.418047 4.707500 3.617827 21 O 4.176125 4.666949 3.492448 3.469319 3.494285 22 C 3.484915 3.736987 3.222194 3.271119 3.699043 23 O 3.826662 3.752349 3.621119 3.355627 4.423254 6 7 8 9 10 6 H 0.000000 7 C 2.139312 0.000000 8 H 2.496762 1.101592 0.000000 9 C 3.496679 1.482308 2.192361 0.000000 10 H 4.123375 2.119269 2.506943 1.125513 0.000000 11 H 4.140571 2.122689 2.507240 1.125751 1.801727 12 C 3.996992 2.546987 3.528358 1.521968 2.167366 13 H 4.766363 3.297563 4.198550 2.168672 2.886296 14 H 4.747858 3.292434 4.195194 2.167404 2.254163 15 H 5.011268 4.224196 5.015510 3.773124 4.814854 16 C 4.242001 3.743961 4.449495 3.679532 4.794474 17 C 3.828124 3.195394 3.608154 3.389657 4.466452 18 H 4.275404 3.171015 3.359310 3.169218 4.119179 19 C 3.269406 3.485645 3.739212 4.221376 5.257926 20 O 3.350862 3.827380 3.755334 4.815988 5.731748 21 O 3.472935 4.178666 4.671286 4.885466 5.962746 22 C 4.039305 4.308455 5.040060 4.612199 5.723952 23 O 4.715581 5.214892 6.036953 5.472480 6.547177 11 12 13 14 15 11 H 0.000000 12 C 2.168717 0.000000 13 H 2.257561 1.125737 0.000000 14 H 2.887830 1.125527 1.801732 0.000000 15 H 3.484295 3.170444 2.437617 4.121915 0.000000 16 C 3.433907 3.390729 2.962275 4.468227 1.090238 17 C 2.959271 3.681724 3.439910 4.796917 2.216700 18 H 2.435550 3.776604 3.492666 4.818851 2.760762 19 C 4.034141 4.613242 4.628940 5.724542 3.379247 20 O 4.633329 5.473606 5.614660 6.547513 4.565201 21 O 4.900249 4.885179 4.901945 5.961905 3.382992 22 C 4.624527 4.220829 4.034357 5.257441 2.268037 23 O 5.609685 4.814477 4.631180 5.730218 2.926561 16 17 18 19 20 16 C 0.000000 17 C 1.349323 0.000000 18 H 2.216709 1.090239 0.000000 19 C 2.303913 1.496978 2.268033 0.000000 20 O 3.505145 2.507185 2.926551 1.217121 0.000000 21 O 2.356221 2.356220 3.382987 1.409532 2.241891 22 C 1.496972 2.303906 3.379245 2.273039 3.404256 23 O 2.507180 3.505140 4.565202 3.404253 4.446719 21 22 23 21 O 0.000000 22 C 1.409534 0.000000 23 O 2.241888 1.217121 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1663766 0.7076959 0.5751189 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 452.7449510119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000276 0.000000 0.000105 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.878271315758E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.63D-04 Max=4.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.46D-05 Max=8.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.95D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.87D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.94D-08 Max=7.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-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 6 0.001241410 0.000001918 0.000781182 2 1 0.000119138 -0.000001248 0.000077810 3 6 0.001350157 -0.000002399 0.000869525 4 1 0.000132718 -0.000001074 0.000087340 5 6 0.001350551 0.000001595 0.000869409 6 1 0.000132810 0.000000964 0.000087340 7 6 0.001241777 -0.000001959 0.000780582 8 1 0.000119223 0.000001235 0.000077718 9 6 0.000737741 -0.000003376 0.000374292 10 1 0.000061468 0.000000309 -0.000019578 11 1 0.000015985 0.000003412 0.000053138 12 6 0.000738841 0.000004628 0.000374774 13 1 0.000016230 -0.000003378 0.000052991 14 1 0.000061718 -0.000000039 -0.000019371 15 1 -0.000191167 -0.000005270 -0.000140072 16 6 -0.001713164 0.000003964 -0.001268655 17 6 -0.001712984 -0.000005187 -0.001268223 18 1 -0.000191082 0.000005102 -0.000140003 19 6 -0.000855049 0.000001447 -0.000510013 20 8 -0.000660526 0.000019097 -0.000262403 21 8 -0.000483804 0.000000381 -0.000086677 22 6 -0.000854519 -0.000001500 -0.000509923 23 8 -0.000657472 -0.000018622 -0.000261183 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713164 RMS 0.000581934 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 = 0.000000008 at pt 69 Maximum DWI gradient std dev = 0.002641530 at pt 71 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 8.28337 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.790082 1.409234 0.584387 2 1 0 1.794886 2.510771 0.575910 3 6 0 1.064808 0.721348 1.480751 4 1 0 0.447254 1.226320 2.239615 5 6 0 1.066791 -0.727255 1.477760 6 1 0 0.451019 -1.237050 2.234848 7 6 0 1.793480 -1.409462 0.578205 8 1 0 1.801264 -2.510934 0.565178 9 6 0 2.643910 -0.757819 -0.446144 10 1 0 3.698824 -1.123856 -0.305121 11 1 0 2.314983 -1.122870 -1.459027 12 6 0 2.643125 0.764132 -0.441924 13 1 0 2.315925 1.134404 -1.453454 14 1 0 3.697361 1.130509 -0.296671 15 1 0 -0.061678 1.380815 -2.032810 16 6 0 -0.624660 0.674909 -1.421763 17 6 0 -0.624138 -0.674353 -1.421801 18 1 0 -0.060628 -1.379800 -2.032893 19 6 0 -1.571849 -1.136628 -0.359159 20 8 0 -1.924826 -2.223580 0.059500 21 8 0 -2.139963 -0.000357 0.251465 22 6 0 -1.572767 1.136387 -0.359136 23 8 0 -1.926673 2.223043 0.059507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101580 0.000000 3 C 1.342639 2.133960 0.000000 4 H 2.139257 2.496765 1.101019 0.000000 5 C 2.426077 3.439224 1.448607 2.186482 0.000000 6 H 3.394102 4.313260 2.186485 2.463378 1.101021 7 C 2.818704 3.920233 2.426088 3.394106 1.342641 8 H 3.920231 5.021720 3.439228 4.313253 2.133956 9 C 2.546986 3.528330 2.897313 3.996924 2.487900 10 H 3.294096 4.196630 3.678608 4.750970 3.203678 11 H 3.295848 4.197001 3.688682 4.763093 3.215465 12 C 1.482280 2.192314 2.487890 3.496586 2.897283 13 H 2.122461 2.506828 3.216438 4.139944 3.690274 14 H 2.119355 2.507177 3.202652 4.123727 3.676927 15 H 3.206173 3.395445 3.748197 4.305402 4.247529 16 C 3.224104 3.635283 3.358727 3.854703 3.637898 17 C 3.767570 4.470742 3.636664 4.262206 3.357006 18 H 4.248999 5.038385 4.245836 5.030321 3.744539 19 C 4.321374 5.051017 3.713395 4.051410 3.241030 20 O 5.222393 6.042931 4.430628 4.720326 3.633211 21 O 4.188441 4.679109 3.507501 3.485853 3.509338 22 C 3.503346 3.755572 3.242567 3.292731 3.716801 23 O 3.840840 3.768217 3.636480 3.373701 4.435823 6 7 8 9 10 6 H 0.000000 7 C 2.139251 0.000000 8 H 2.496746 1.101577 0.000000 9 C 3.496591 1.482282 2.192314 0.000000 10 H 4.124620 2.119474 2.506420 1.125484 0.000000 11 H 4.139095 2.122360 2.507595 1.125783 1.801808 12 C 3.996894 2.546972 3.528320 1.521957 2.167421 13 H 4.765001 3.297247 4.198600 2.168583 2.886315 14 H 4.748964 3.292662 4.195006 2.167460 2.254381 15 H 5.032790 4.247900 5.036448 3.796244 4.837319 16 C 4.264208 3.767210 4.470194 3.699742 4.814037 17 C 3.852748 3.222621 3.633688 3.411599 4.487429 18 H 4.300671 3.202566 3.390587 3.196742 4.145380 19 C 3.291041 3.504073 3.757793 4.233637 5.270965 20 O 3.368979 3.841568 3.771211 4.824674 5.741758 21 O 3.489471 4.190980 4.683448 4.893450 5.971890 22 C 4.056804 4.323375 5.053849 4.623413 5.735964 23 O 4.728401 5.225292 6.046798 5.480096 6.555982 11 12 13 14 15 11 H 0.000000 12 C 2.168629 0.000000 13 H 2.257281 1.125768 0.000000 14 H 2.887864 1.125498 1.801812 0.000000 15 H 3.499455 3.197995 2.459547 4.148157 0.000000 16 C 3.445998 3.412691 2.976438 4.489239 1.090243 17 C 2.973379 3.701946 3.452039 4.816513 2.216621 18 H 2.457410 3.799724 3.507845 4.841343 2.760616 19 C 4.039475 4.624472 4.633557 5.736583 3.379237 20 O 4.636105 5.481243 5.616855 6.556353 4.565167 21 O 4.902282 4.893175 4.904016 5.971069 3.383018 22 C 4.629104 4.233104 4.039735 5.270502 2.268109 23 O 5.611838 4.823164 4.633986 5.740232 2.926661 16 17 18 19 20 16 C 0.000000 17 C 1.349262 0.000000 18 H 2.216629 1.090245 0.000000 19 C 2.303901 1.497018 2.268107 0.000000 20 O 3.505113 2.507219 2.926655 1.217101 0.000000 21 O 2.356230 2.356229 3.383015 1.409513 2.241843 22 C 1.497011 2.303895 3.379234 2.273015 3.404200 23 O 2.507213 3.505107 4.565166 3.404199 4.446624 21 22 23 21 O 0.000000 22 C 1.409514 0.000000 23 O 2.241840 1.217101 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): 1.1635822 0.7023732 0.5722837 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 452.1817853957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000278 0.000000 0.000111 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.881957418217E-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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.62D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.45D-05 Max=8.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.83D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.85D-08 Max=7.80D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-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 6 0.001172910 0.000000335 0.000737251 2 1 0.000110515 -0.000001014 0.000071639 3 6 0.001322365 -0.000001956 0.000858818 4 1 0.000131451 -0.000001082 0.000086812 5 6 0.001323020 0.000001157 0.000858959 6 1 0.000131603 0.000000981 0.000086859 7 6 0.001173563 -0.000000428 0.000737014 8 1 0.000110649 0.000001005 0.000071609 9 6 0.000691829 -0.000003300 0.000350726 10 1 0.000057431 0.000000463 -0.000018206 11 1 0.000015563 0.000002992 0.000050069 12 6 0.000693271 0.000004331 0.000351464 13 1 0.000015928 -0.000002914 0.000049911 14 1 0.000057731 -0.000000263 -0.000017876 15 1 -0.000182134 -0.000005059 -0.000131693 16 6 -0.001629076 0.000004070 -0.001196821 17 6 -0.001629032 -0.000005087 -0.001196584 18 1 -0.000182088 0.000004920 -0.000131657 19 6 -0.000817302 0.000001850 -0.000489630 20 8 -0.000646121 0.000016739 -0.000273820 21 8 -0.000461917 0.000000367 -0.000092823 22 6 -0.000816750 -0.000001854 -0.000489424 23 8 -0.000643409 -0.000016252 -0.000272596 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629076 RMS 0.000557006 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 = 0.000000007 at pt 69 Maximum DWI gradient std dev = 0.002650151 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 8.54226 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.799617 1.409238 0.590436 2 1 0 1.805492 2.510762 0.582806 3 6 0 1.075776 0.721338 1.487875 4 1 0 0.460223 1.226268 2.248363 5 6 0 1.077765 -0.727252 1.484885 6 1 0 0.464005 -1.237009 2.243603 7 6 0 1.803022 -1.409467 0.584253 8 1 0 1.811887 -2.510927 0.572073 9 6 0 2.649536 -0.757809 -0.443290 10 1 0 3.704984 -1.123937 -0.306766 11 1 0 2.316180 -1.122748 -1.454792 12 6 0 2.648764 0.764131 -0.439063 13 1 0 2.317169 1.134291 -1.449229 14 1 0 3.703547 1.130604 -0.298276 15 1 0 -0.078756 1.380751 -2.046177 16 6 0 -0.637916 0.674878 -1.431586 17 6 0 -0.637394 -0.674330 -1.431622 18 1 0 -0.077703 -1.379746 -2.046257 19 6 0 -1.578575 -1.136617 -0.363150 20 8 0 -1.928870 -2.223539 0.057778 21 8 0 -2.142891 -0.000354 0.250960 22 6 0 -1.579488 1.136375 -0.363125 23 8 0 -1.930700 2.223005 0.057792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101565 0.000000 3 C 1.342591 2.133934 0.000000 4 H 2.139200 2.496749 1.101000 0.000000 5 C 2.426047 3.439196 1.448595 2.186435 0.000000 6 H 3.394031 4.313192 2.186438 2.463285 1.101002 7 C 2.818714 3.920230 2.426057 3.394035 1.342592 8 H 3.920228 5.021705 3.439200 4.313186 2.133930 9 C 2.546968 3.528291 2.897240 3.996830 2.487822 10 H 3.294294 4.196480 3.679472 4.751908 3.204630 11 H 3.295566 4.197023 3.687621 4.761913 3.214311 12 C 1.482256 2.192269 2.487813 3.496505 2.897213 13 H 2.122189 2.507119 3.215301 4.138706 3.689240 14 H 2.119527 2.506741 3.203595 4.124764 3.677775 15 H 3.237411 3.426203 3.775883 4.330986 4.271958 16 C 3.251065 3.660394 3.385579 3.879686 3.662695 17 C 3.790646 4.491149 3.661462 4.284778 3.383872 18 H 4.272578 5.059096 4.270264 5.052171 3.772244 19 C 4.336230 5.064594 3.731470 4.069388 3.261741 20 O 5.232821 6.052662 4.443577 4.733666 3.649022 21 O 4.200663 4.691008 3.522870 3.502917 3.524710 22 C 3.521660 3.773833 3.263262 3.314871 3.734869 23 O 3.855022 3.783858 3.652265 3.392432 4.448762 6 7 8 9 10 6 H 0.000000 7 C 2.139194 0.000000 8 H 2.496731 1.101563 0.000000 9 C 3.496509 1.482258 2.192269 0.000000 10 H 4.125665 2.119647 2.505977 1.125460 0.000000 11 H 4.137842 2.122085 2.507895 1.125808 1.801872 12 C 3.996803 2.546956 3.528281 1.521946 2.167464 13 H 4.763852 3.296984 4.198642 2.168507 2.886321 14 H 4.749882 3.292843 4.194835 2.167504 2.254558 15 H 5.054649 4.271484 5.057166 3.819197 4.859600 16 C 4.286789 3.790287 4.490606 3.719766 4.833398 17 C 3.877753 3.249586 3.658806 3.433318 4.508181 18 H 4.326283 3.233820 3.421370 3.223995 4.171330 19 C 3.313212 3.522388 3.776057 4.245803 5.283875 20 O 3.387761 3.855763 3.786866 4.833346 5.751724 21 O 3.506544 4.203203 4.695355 4.901334 5.980898 22 C 4.074782 4.338227 5.067429 4.634545 5.747855 23 O 4.741738 5.235714 6.056531 5.487705 6.564744 11 12 13 14 15 11 H 0.000000 12 C 2.168555 0.000000 13 H 2.257047 1.125793 0.000000 14 H 2.887891 1.125474 1.801875 0.000000 15 H 3.514679 3.225276 2.481440 4.174153 0.000000 16 C 3.458133 3.434433 2.990635 4.510031 1.090247 17 C 2.987510 3.721986 3.464226 4.835911 2.216554 18 H 2.479225 3.822683 3.523101 4.863657 2.760498 19 C 4.044872 4.635623 4.638255 5.748506 3.379228 20 O 4.638971 5.488875 5.619158 6.565148 4.565135 21 O 4.904353 4.901075 4.906139 5.980098 3.383038 22 C 4.633747 4.245286 4.045190 5.283437 2.268167 23 O 5.614087 4.831840 4.636896 5.750206 2.926735 16 17 18 19 20 16 C 0.000000 17 C 1.349208 0.000000 18 H 2.216560 1.090249 0.000000 19 C 2.303890 1.497052 2.268166 0.000000 20 O 3.505080 2.507244 2.926733 1.217081 0.000000 21 O 2.356236 2.356236 3.383035 1.409495 2.241801 22 C 1.497046 2.303884 3.379225 2.272992 3.404151 23 O 2.507237 3.505074 4.565133 3.404151 4.446544 21 22 23 21 O 0.000000 22 C 1.409495 0.000000 23 O 2.241800 1.217081 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): 1.1608129 0.6970938 0.5694482 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 451.6218261735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000279 0.000000 0.000116 Rot= 1.000000 0.000000 -0.000058 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) = -0.885482244189E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 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=2.67D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.62D-04 Max=4.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.44D-05 Max=7.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.92D-06 Max=2.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.78D-07 Max=4.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.76D-08 Max=7.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-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 6 0.001109268 -0.000000978 0.000696213 2 1 0.000102775 -0.000000841 0.000066127 3 6 0.001291127 -0.000001440 0.000843444 4 1 0.000129588 -0.000001096 0.000085651 5 6 0.001292045 0.000000659 0.000843846 6 1 0.000129801 0.000001006 0.000085742 7 6 0.001110198 0.000000847 0.000696310 8 1 0.000102963 0.000000834 0.000066158 9 6 0.000649257 -0.000003253 0.000328611 10 1 0.000053663 0.000000593 -0.000017071 11 1 0.000015035 0.000002638 0.000047244 12 6 0.000651047 0.000004083 0.000329601 13 1 0.000015516 -0.000002519 0.000047072 14 1 0.000054018 -0.000000461 -0.000016623 15 1 -0.000173263 -0.000004851 -0.000123620 16 6 -0.001547691 0.000004120 -0.001127642 17 6 -0.001547738 -0.000004953 -0.001127553 18 1 -0.000173243 0.000004737 -0.000123608 19 6 -0.000781024 0.000002217 -0.000469350 20 8 -0.000631740 0.000014615 -0.000282261 21 8 -0.000441847 0.000000346 -0.000098233 22 6 -0.000780449 -0.000002163 -0.000469050 23 8 -0.000629308 -0.000014139 -0.000281010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001547738 RMS 0.000532794 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 = 0.000000007 at pt 69 Maximum DWI gradient std dev = 0.002667696 at pt 71 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 8.80115 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.809062 1.409238 0.596411 2 1 0 1.815828 2.510747 0.589474 3 6 0 1.086962 0.721329 1.495181 4 1 0 0.473551 1.226221 2.257394 5 6 0 1.088961 -0.727249 1.492196 6 1 0 0.477358 -1.236972 2.252648 7 6 0 1.812476 -1.409468 0.590231 8 1 0 1.822245 -2.510915 0.578748 9 6 0 2.655065 -0.757800 -0.440494 10 1 0 3.711030 -1.124003 -0.308389 11 1 0 2.317393 -1.122645 -1.450619 12 6 0 2.654311 0.764129 -0.436258 13 1 0 2.318443 1.134202 -1.445064 14 1 0 3.709623 1.130678 -0.299845 15 1 0 -0.095740 1.380701 -2.059336 16 6 0 -0.651087 0.674850 -1.441267 17 6 0 -0.650566 -0.674309 -1.441304 18 1 0 -0.094686 -1.379705 -2.059415 19 6 0 -1.585302 -1.136605 -0.367150 20 8 0 -1.933005 -2.223504 0.055927 21 8 0 -2.145827 -0.000352 0.250397 22 6 0 -1.586210 1.136364 -0.367122 23 8 0 -1.934821 2.222974 0.055950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101552 0.000000 3 C 1.342547 2.133909 0.000000 4 H 2.139147 2.496732 1.100981 0.000000 5 C 2.426016 3.439166 1.448582 2.186391 0.000000 6 H 3.393963 4.313125 2.186394 2.463201 1.100983 7 C 2.818715 3.920217 2.426025 3.393967 1.342549 8 H 3.920215 5.021677 3.439169 4.313121 2.133906 9 C 2.546949 3.528251 2.897172 3.996742 2.487752 10 H 3.294459 4.196350 3.680196 4.752691 3.205428 11 H 3.295325 4.197033 3.686724 4.760913 3.213338 12 C 1.482234 2.192226 2.487744 3.496428 2.897148 13 H 2.121965 2.507358 3.214350 4.137667 3.688376 14 H 2.119671 2.506379 3.204377 4.125623 3.678474 15 H 3.268345 3.456486 3.803702 4.356847 4.296551 16 C 3.277773 3.685119 3.412580 3.904987 3.687663 17 C 3.813557 4.511290 3.686428 4.307670 3.410891 18 H 4.296030 5.079596 4.294855 5.074306 3.800086 19 C 4.351032 5.077992 3.749826 4.087794 3.282747 20 O 5.243282 6.062306 4.456870 4.747481 3.665232 21 O 4.212816 4.702691 3.538536 3.520464 3.540381 22 C 3.539877 3.791816 3.284247 3.337481 3.753220 23 O 3.869227 3.799319 3.668446 3.411763 4.462048 6 7 8 9 10 6 H 0.000000 7 C 2.139141 0.000000 8 H 2.496716 1.101549 0.000000 9 C 3.496432 1.482236 2.192226 0.000000 10 H 4.126537 2.119792 2.505603 1.125441 0.000000 11 H 4.136785 2.121857 2.508146 1.125827 1.801919 12 C 3.996717 2.546938 3.528240 1.521935 2.167497 13 H 4.762891 3.296769 4.198678 2.168443 2.886315 14 H 4.750635 3.292985 4.194678 2.167539 2.254698 15 H 5.076797 4.294944 5.077680 3.841975 4.881686 16 C 4.309694 3.813202 4.510757 3.739609 4.852561 17 C 3.903086 3.276304 3.683548 3.454821 4.528713 18 H 4.352182 3.264778 3.451690 3.250969 4.197016 19 C 3.335863 3.540611 3.794052 4.257886 5.296673 20 O 3.407151 3.869982 3.802348 4.842015 5.761663 21 O 3.524108 4.215360 4.707052 4.909137 5.989792 22 C 4.093194 4.353028 5.080835 4.645607 5.759641 23 O 4.755556 5.246172 6.066182 5.495318 6.573479 11 12 13 14 15 11 H 0.000000 12 C 2.168492 0.000000 13 H 2.256854 1.125811 0.000000 14 H 2.887914 1.125455 1.801921 0.000000 15 H 3.529942 3.252281 2.503273 4.199894 0.000000 16 C 3.470296 3.455962 3.004851 4.530609 1.090250 17 C 3.001645 3.741849 3.476455 4.855116 2.216498 18 H 2.500967 3.845471 3.538410 4.885783 2.760407 19 C 4.050325 4.646707 4.643026 5.760324 3.379219 20 O 4.641924 5.496514 5.621563 6.573915 4.565104 21 O 4.906458 4.908896 4.908310 5.989014 3.383051 22 C 4.638449 4.257389 4.050714 5.296263 2.268213 23 O 5.616426 4.840520 4.639905 5.760160 2.926786 16 17 18 19 20 16 C 0.000000 17 C 1.349159 0.000000 18 H 2.216503 1.090251 0.000000 19 C 2.303878 1.497082 2.268213 0.000000 20 O 3.505048 2.507260 2.926787 1.217062 0.000000 21 O 2.356241 2.356241 3.383049 1.409477 2.241767 22 C 1.497076 2.303873 3.379216 2.272970 3.404108 23 O 2.507253 3.505042 4.565102 3.404108 4.446479 21 22 23 21 O 0.000000 22 C 1.409477 0.000000 23 O 2.241765 1.217062 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): 1.1580750 0.6918569 0.5666111 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 451.0651670069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000281 0.000000 0.000121 Rot= 1.000000 0.000000 -0.000058 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) = -0.888850272254E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 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=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.86D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.43D-05 Max=7.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.74D-07 Max=4.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.68D-08 Max=7.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.39D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.33D-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 6 0.001049881 -0.000002077 0.000657632 2 1 0.000095798 -0.000000714 0.000061176 3 6 0.001256838 -0.000000892 0.000823978 4 1 0.000127193 -0.000001112 0.000083938 5 6 0.001258018 0.000000137 0.000824635 6 1 0.000127465 0.000001036 0.000084071 7 6 0.001051076 0.000001916 0.000658040 8 1 0.000096040 0.000000710 0.000061266 9 6 0.000609863 -0.000003227 0.000307912 10 1 0.000050153 0.000000700 -0.000016111 11 1 0.000014454 0.000002342 0.000044639 12 6 0.000612001 0.000003872 0.000309150 13 1 0.000015054 -0.000002182 0.000044448 14 1 0.000050565 -0.000000632 -0.000015542 15 1 -0.000164569 -0.000004648 -0.000115852 16 6 -0.001468862 0.000004119 -0.001060994 17 6 -0.001468969 -0.000004790 -0.001061014 18 1 -0.000164566 0.000004556 -0.000115855 19 6 -0.000746068 0.000002521 -0.000449182 20 8 -0.000617297 0.000012732 -0.000287934 21 8 -0.000423477 0.000000331 -0.000102954 22 6 -0.000745510 -0.000002431 -0.000448808 23 8 -0.000615082 -0.000012267 -0.000286642 ------------------------------------------------------------------- Cartesian Forces: Max 0.001468969 RMS 0.000509210 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 = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002692559 at pt 36 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 9.06004 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.818431 1.409234 0.602320 2 1 0 1.825932 2.510728 0.595942 3 6 0 1.098349 0.721318 1.502643 4 1 0 0.487203 1.226178 2.266669 5 6 0 1.100360 -0.727245 1.499666 6 1 0 0.491041 -1.236940 2.261942 7 6 0 1.821857 -1.409466 0.596146 8 1 0 1.832377 -2.510898 0.585229 9 6 0 2.660511 -0.757792 -0.437752 10 1 0 3.716974 -1.124056 -0.310001 11 1 0 2.318617 -1.122558 -1.446499 12 6 0 2.659778 0.764126 -0.433503 13 1 0 2.319746 1.134133 -1.440952 14 1 0 3.715601 1.130732 -0.301388 15 1 0 -0.112620 1.380664 -2.072278 16 6 0 -0.664173 0.674825 -1.450804 17 6 0 -0.663654 -0.674289 -1.450841 18 1 0 -0.111566 -1.379675 -2.072357 19 6 0 -1.592033 -1.136594 -0.371157 20 8 0 -1.937235 -2.223476 0.053956 21 8 0 -2.148779 -0.000350 0.249776 22 6 0 -1.592937 1.136354 -0.371125 23 8 0 -1.939036 2.222949 0.053988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101538 0.000000 3 C 1.342508 2.133887 0.000000 4 H 2.139097 2.496716 1.100962 0.000000 5 C 2.425984 3.439134 1.448568 2.186348 0.000000 6 H 3.393898 4.313062 2.186351 2.463125 1.100964 7 C 2.818709 3.920196 2.425993 3.393902 1.342509 8 H 3.920194 5.021642 3.439137 4.313058 2.133883 9 C 2.546929 3.528210 2.897110 3.996661 2.487688 10 H 3.294595 4.196240 3.680799 4.753341 3.206091 11 H 3.295120 4.197031 3.685970 4.760069 3.212524 12 C 1.482214 2.192185 2.487681 3.496356 2.897088 13 H 2.121782 2.507550 3.213562 4.136803 3.687664 14 H 2.119789 2.506081 3.205021 4.126328 3.679044 15 H 3.298978 3.486320 3.831612 4.382935 4.321271 16 C 3.304240 3.709492 3.439695 3.930556 3.712769 17 C 3.836312 4.531191 3.711529 4.330835 3.438028 18 H 4.319352 5.099897 4.319571 5.096680 3.828025 19 C 4.365795 5.091240 3.768438 4.106586 3.304017 20 O 5.253790 6.071891 4.470490 4.761734 3.681815 21 O 4.224923 4.714199 3.554479 3.538451 3.556333 22 C 3.558018 3.809565 3.305493 3.360508 3.771831 23 O 3.883473 3.814644 3.684997 3.431639 4.475663 6 7 8 9 10 6 H 0.000000 7 C 2.139092 0.000000 8 H 2.496701 1.101536 0.000000 9 C 3.496359 1.482216 2.192185 0.000000 10 H 4.127260 2.119912 2.505289 1.125426 0.000000 11 H 4.135898 2.121670 2.508354 1.125841 1.801952 12 C 3.996637 2.546918 3.528200 1.521924 2.167521 13 H 4.762097 3.296597 4.198712 2.168389 2.886297 14 H 4.751244 3.293090 4.194531 2.167564 2.254806 15 H 5.099188 4.318276 5.098001 3.864573 4.903573 16 C 4.332880 3.835964 4.530676 3.759281 4.871535 17 C 3.928696 3.302787 3.707949 3.476118 4.549033 18 H 4.378317 3.295439 3.481573 3.277664 4.222434 19 C 3.358940 3.558761 3.811820 4.269902 5.309374 20 O 3.427095 3.884244 3.817701 4.850698 5.771591 21 O 3.542121 4.227474 4.718579 4.916878 5.998594 22 C 4.111998 4.367794 5.094098 4.656613 5.771337 23 O 4.769818 5.256681 6.075778 5.502950 6.582202 11 12 13 14 15 11 H 0.000000 12 C 2.168439 0.000000 13 H 2.256697 1.125824 0.000000 14 H 2.887933 1.125440 1.801952 0.000000 15 H 3.545226 3.279008 2.525025 4.225375 0.000000 16 C 3.482477 3.477288 3.019079 4.550982 1.090252 17 C 3.015776 3.761545 3.488719 4.874138 2.216451 18 H 2.522617 3.868084 3.553755 4.907716 2.760338 19 C 4.055829 4.657739 4.647869 5.772055 3.379211 20 O 4.644961 5.504173 5.624071 6.582669 4.565076 21 O 4.908598 4.916658 4.910533 5.997840 3.383058 22 C 4.643206 4.269430 4.056306 5.308999 2.268248 23 O 5.618852 4.849217 4.643015 5.770108 2.926816 16 17 18 19 20 16 C 0.000000 17 C 1.349114 0.000000 18 H 2.216455 1.090253 0.000000 19 C 2.303867 1.497108 2.268250 0.000000 20 O 3.505016 2.507270 2.926821 1.217044 0.000000 21 O 2.356245 2.356245 3.383058 1.409459 2.241737 22 C 1.497103 2.303862 3.379208 2.272948 3.404070 23 O 2.507262 3.505011 4.565073 3.404070 4.446426 21 22 23 21 O 0.000000 22 C 1.409459 0.000000 23 O 2.241737 1.217044 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): 1.1553738 0.6866613 0.5637705 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 450.5118526396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000284 0.000000 0.000126 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.892065486892E-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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.42D-05 Max=7.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.93D-05 Max=2.10D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.89D-06 Max=2.52D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.70D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.60D-08 Max=7.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000994219 -0.000003002 0.000621153 2 1 0.000089478 -0.000000624 0.000056702 3 6 0.001219885 -0.000000327 0.000800977 4 1 0.000124327 -0.000001129 0.000081754 5 6 0.001221319 -0.000000386 0.000801869 6 1 0.000124656 0.000001068 0.000081926 7 6 0.000995681 0.000002815 0.000621859 8 1 0.000089771 0.000000622 0.000056847 9 6 0.000573470 -0.000003215 0.000288575 10 1 0.000046885 0.000000785 -0.000015265 11 1 0.000013866 0.000002097 0.000042226 12 6 0.000575973 0.000003688 0.000290067 13 1 0.000014585 -0.000001892 0.000042013 14 1 0.000047361 -0.000000778 -0.000014575 15 1 -0.000156063 -0.000004450 -0.000108384 16 6 -0.001392502 0.000004081 -0.000996797 17 6 -0.001392642 -0.000004607 -0.000996896 18 1 -0.000156071 0.000004376 -0.000108397 19 6 -0.000712372 0.000002785 -0.000429133 20 8 -0.000602680 0.000011060 -0.000291070 21 8 -0.000406667 0.000000315 -0.000107022 22 6 -0.000711820 -0.000002663 -0.000428710 23 8 -0.000600660 -0.000010619 -0.000289720 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392642 RMS 0.000486195 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 = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002727282 at pt 36 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 9.31893 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.827741 1.409227 0.608168 2 1 0 1.835838 2.510707 0.602232 3 6 0 1.109918 0.721307 1.510238 4 1 0 0.501146 1.226139 2.276148 5 6 0 1.111944 -0.727241 1.507270 6 1 0 0.505023 -1.236910 2.271446 7 6 0 1.831182 -1.409461 0.602002 8 1 0 1.842319 -2.510878 0.591540 9 6 0 2.665886 -0.757784 -0.435058 10 1 0 3.722830 -1.124099 -0.311609 11 1 0 2.319852 -1.122484 -1.442427 12 6 0 2.665179 0.764124 -0.430794 13 1 0 2.321078 1.134082 -1.436888 14 1 0 3.721498 1.130768 -0.302909 15 1 0 -0.129386 1.380636 -2.084999 16 6 0 -0.677174 0.674803 -1.460195 17 6 0 -0.676656 -0.674271 -1.460233 18 1 0 -0.128333 -1.379653 -2.085080 19 6 0 -1.598773 -1.136584 -0.375166 20 8 0 -1.941562 -2.223454 0.051874 21 8 0 -2.151756 -0.000348 0.249096 22 6 0 -1.599671 1.136344 -0.375131 23 8 0 -1.943350 2.222930 0.051916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101526 0.000000 3 C 1.342472 2.133866 0.000000 4 H 2.139049 2.496700 1.100944 0.000000 5 C 2.425953 3.439102 1.448553 2.186308 0.000000 6 H 3.393835 4.313001 2.186310 2.463057 1.100945 7 C 2.818697 3.920170 2.425961 3.393840 1.342474 8 H 3.920167 5.021601 3.439105 4.312998 2.133863 9 C 2.546909 3.528170 2.897054 3.996585 2.487630 10 H 3.294707 4.196148 3.681299 4.753878 3.206640 11 H 3.294947 4.197020 3.685341 4.759362 3.211848 12 C 1.482195 2.192145 2.487624 3.496289 2.897033 13 H 2.121636 2.507700 3.212917 4.136092 3.687084 14 H 2.119885 2.505838 3.205543 4.126899 3.679499 15 H 3.329311 3.515732 3.859574 4.409200 4.346083 16 C 3.330481 3.733547 3.466890 3.956345 3.737983 17 C 3.858918 4.550876 3.736734 4.354230 3.465251 18 H 4.342541 5.120011 4.344377 5.119249 3.856021 19 C 4.380536 5.104369 3.787283 4.125723 3.325524 20 O 5.264359 6.081441 4.484415 4.776391 3.698747 21 O 4.237007 4.725569 3.570683 3.556838 3.572550 22 C 3.576100 3.827117 3.326971 3.383899 3.790677 23 O 3.897776 3.829872 3.701894 3.452008 4.489586 6 7 8 9 10 6 H 0.000000 7 C 2.139045 0.000000 8 H 2.496686 1.101523 0.000000 9 C 3.496291 1.482197 2.192146 0.000000 10 H 4.127854 2.120012 2.505025 1.125415 0.000000 11 H 4.135160 2.121520 2.508525 1.125849 1.801970 12 C 3.996563 2.546898 3.528159 1.521914 2.167537 13 H 4.761449 3.296465 4.198745 2.168343 2.886268 14 H 4.751727 3.293163 4.194393 2.167581 2.254884 15 H 5.121780 4.341480 5.118141 3.886990 4.925259 16 C 4.356303 3.858583 4.550387 3.778790 4.890330 17 C 3.954535 3.329049 3.732041 3.497219 4.569152 18 H 4.404637 3.325808 3.511044 3.304081 4.247583 19 C 3.382392 3.576857 3.829402 4.281867 5.321997 20 O 3.447542 3.898567 3.832964 4.859410 5.781525 21 O 3.560542 4.239568 4.729976 4.924576 6.007326 22 C 4.131154 4.382540 5.107247 4.667578 5.782962 23 O 4.784489 5.267252 6.085345 5.510613 6.590929 11 12 13 14 15 11 H 0.000000 12 C 2.168396 0.000000 13 H 2.256573 1.125832 0.000000 14 H 2.887950 1.125429 1.801969 0.000000 15 H 3.560517 3.305461 2.546686 4.250598 0.000000 16 C 3.494670 3.498423 3.033314 4.571162 1.090253 17 C 3.029896 3.781082 3.501013 4.892987 2.216412 18 H 2.544160 3.890521 3.569122 4.929457 2.760290 19 C 4.061387 4.668733 4.652785 5.783717 3.379204 20 O 4.648088 5.511865 5.626683 6.591428 4.565049 21 O 4.910776 4.924381 4.912811 6.006600 3.383060 22 C 4.648020 4.281424 4.061970 5.321661 2.268273 23 O 5.621366 4.857948 4.646232 5.780070 2.926829 16 17 18 19 20 16 C 0.000000 17 C 1.349074 0.000000 18 H 2.216415 1.090255 0.000000 19 C 2.303856 1.497131 2.268276 0.000000 20 O 3.504985 2.507274 2.926836 1.217027 0.000000 21 O 2.356246 2.356247 3.383061 1.409442 2.241713 22 C 1.497126 2.303851 3.379201 2.272928 3.404036 23 O 2.507266 3.504980 4.565046 3.404037 4.446385 21 22 23 21 O 0.000000 22 C 1.409441 0.000000 23 O 2.241713 1.217027 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): 1.1527148 0.6815056 0.5609249 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 449.9618866792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000286 0.000000 0.000130 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.895131549303E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.60D-04 Max=4.88D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.41D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=2.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.66D-07 Max=4.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.53D-08 Max=7.52D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.28D-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 6 0.000941845 -0.000003773 0.000586498 2 1 0.000083723 -0.000000562 0.000052638 3 6 0.001180647 0.000000227 0.000774962 4 1 0.000121048 -0.000001145 0.000079173 5 6 0.001182320 -0.000000892 0.000776083 6 1 0.000121433 0.000001101 0.000079377 7 6 0.000943568 0.000003575 0.000587475 8 1 0.000084064 0.000000561 0.000052834 9 6 0.000539906 -0.000003216 0.000270550 10 1 0.000043849 0.000000849 -0.000014492 11 1 0.000013307 0.000001898 0.000039980 12 6 0.000542789 0.000003529 0.000272307 13 1 0.000014147 -0.000001644 0.000039742 14 1 0.000044393 -0.000000903 -0.000013679 15 1 -0.000147766 -0.000004258 -0.000101220 16 6 -0.001318560 0.000004015 -0.000935014 17 6 -0.001318707 -0.000004413 -0.000935153 18 1 -0.000147774 0.000004201 -0.000101236 19 6 -0.000679832 0.000002996 -0.000409245 20 8 -0.000587837 0.000009597 -0.000291873 21 8 -0.000391283 0.000000290 -0.000110454 22 6 -0.000679317 -0.000002848 -0.000408781 23 8 -0.000585963 -0.000009184 -0.000290472 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318707 RMS 0.000463711 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 = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002770548 at pt 36 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 9.57782 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.837005 1.409218 0.613959 2 1 0 1.845578 2.510683 0.608364 3 6 0 1.121653 0.721297 1.517940 4 1 0 0.515347 1.226104 2.285794 5 6 0 1.123697 -0.727237 1.514984 6 1 0 0.519270 -1.236885 2.281123 7 6 0 1.840464 -1.409454 0.607806 8 1 0 1.852103 -2.510857 0.597699 9 6 0 2.671203 -0.757777 -0.432409 10 1 0 3.728612 -1.124134 -0.313216 11 1 0 2.321101 -1.122422 -1.438396 12 6 0 2.670528 0.764121 -0.428126 13 1 0 2.322444 1.134049 -1.432864 14 1 0 3.727327 1.130786 -0.304410 15 1 0 -0.146034 1.380619 -2.097493 16 6 0 -0.690089 0.674783 -1.469438 17 6 0 -0.689572 -0.674255 -1.469477 18 1 0 -0.144982 -1.379640 -2.097576 19 6 0 -1.605524 -1.136574 -0.379177 20 8 0 -1.945990 -2.223437 0.049688 21 8 0 -2.154767 -0.000345 0.248357 22 6 0 -1.606417 1.136335 -0.379136 23 8 0 -1.947764 2.222917 0.049741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101513 0.000000 3 C 1.342440 2.133847 0.000000 4 H 2.139005 2.496684 1.100926 0.000000 5 C 2.425921 3.439070 1.448538 2.186271 0.000000 6 H 3.393776 4.312943 2.186272 2.462996 1.100927 7 C 2.818680 3.920140 2.425929 3.393780 1.342441 8 H 3.920137 5.021556 3.439072 4.312941 2.133843 9 C 2.546888 3.528129 2.897003 3.996514 2.487579 10 H 3.294799 4.196072 3.681709 4.754319 3.207090 11 H 3.294800 4.196999 3.684819 4.758772 3.211293 12 C 1.482178 2.192107 2.487573 3.496226 2.896983 13 H 2.121521 2.507814 3.212399 4.135515 3.686623 14 H 2.119963 2.505644 3.205960 4.127355 3.679856 15 H 3.359351 3.544746 3.887556 4.435595 4.370957 16 C 3.356507 3.757312 3.494137 3.982310 3.763276 17 C 3.881386 4.570365 3.762015 4.377814 3.492529 18 H 4.365596 5.139948 4.369240 5.141972 3.884040 19 C 4.395268 5.117404 3.806340 4.145167 3.347245 20 O 5.275001 6.090977 4.498627 4.791417 3.716003 21 O 4.249091 4.736838 3.587134 3.575589 3.589016 22 C 3.594143 3.844510 3.348659 3.407608 3.809739 23 O 3.912151 3.845037 3.719111 3.472820 4.503800 6 7 8 9 10 6 H 0.000000 7 C 2.139000 0.000000 8 H 2.496670 1.101511 0.000000 9 C 3.496228 1.482180 2.192108 0.000000 10 H 4.128339 2.120093 2.504806 1.125406 0.000000 11 H 4.134551 2.121401 2.508664 1.125854 1.801977 12 C 3.996493 2.546878 3.528118 1.521904 2.167546 13 H 4.760930 3.296368 4.198779 2.168305 2.886228 14 H 4.752102 3.293207 4.194262 2.167592 2.254938 15 H 5.144534 4.364553 5.138112 3.909228 4.946748 16 C 4.379923 3.881067 4.569912 3.798149 4.908958 17 C 3.980559 3.355101 3.755854 3.518138 4.589083 18 H 4.431096 3.355887 3.540129 3.330225 4.272466 19 C 3.406172 3.594917 3.846833 4.293799 5.334559 20 O 3.468442 3.912965 3.848174 4.868167 5.791483 21 O 3.579335 4.251665 4.741278 4.932254 6.016013 22 C 4.150626 4.397281 5.120310 4.678518 5.794532 23 O 4.799536 5.277899 6.094904 5.518320 6.599677 11 12 13 14 15 11 H 0.000000 12 C 2.168360 0.000000 13 H 2.256478 1.125836 0.000000 14 H 2.887965 1.125422 1.801975 0.000000 15 H 3.575804 3.331648 2.568251 4.275569 0.000000 16 C 3.506875 3.519383 3.047559 4.591164 1.090254 17 C 3.044006 3.800475 3.513338 4.911675 2.216381 18 H 2.565589 3.912783 3.584504 4.951007 2.760259 19 C 4.067005 4.679707 4.657780 5.795327 3.379198 20 O 4.651311 5.519605 5.629405 6.600206 4.565024 21 O 4.913001 4.932089 4.915158 6.015317 3.383058 22 C 4.652892 4.293390 4.067714 5.334270 2.268291 23 O 5.623971 4.866730 4.649562 5.790063 2.926827 16 17 18 19 20 16 C 0.000000 17 C 1.349038 0.000000 18 H 2.216383 1.090255 0.000000 19 C 2.303845 1.497151 2.268295 0.000000 20 O 3.504955 2.507272 2.926836 1.217010 0.000000 21 O 2.356247 2.356248 3.383060 1.409426 2.241694 22 C 1.497145 2.303841 3.379195 2.272909 3.404007 23 O 2.507264 3.504950 4.565021 3.404009 4.446354 21 22 23 21 O 0.000000 22 C 1.409425 0.000000 23 O 2.241694 1.217010 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1501025 0.6763883 0.5580725 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 449.4152392285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000290 0.000000 0.000135 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.898051941926E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 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=2.67D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.60D-04 Max=4.89D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.40D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.86D-06 Max=2.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.63D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.45D-08 Max=7.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=1.92D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000892393 -0.000004415 0.000553444 2 1 0.000078453 -0.000000520 0.000048921 3 6 0.001139484 0.000000756 0.000746443 4 1 0.000117408 -0.000001158 0.000076259 5 6 0.001141394 -0.000001364 0.000747783 6 1 0.000117851 0.000001130 0.000076498 7 6 0.000894361 0.000004211 0.000554667 8 1 0.000078843 0.000000520 0.000049165 9 6 0.000508999 -0.000003219 0.000253784 10 1 0.000041035 0.000000894 -0.000013758 11 1 0.000012803 0.000001733 0.000037884 12 6 0.000512284 0.000003387 0.000255817 13 1 0.000013768 -0.000001428 0.000037617 14 1 0.000041655 -0.000001009 -0.000012817 15 1 -0.000139686 -0.000004073 -0.000094358 16 6 -0.001247025 0.000003924 -0.000875620 17 6 -0.001247160 -0.000004206 -0.000875786 18 1 -0.000139696 0.000004029 -0.000094377 19 6 -0.000648407 0.000003165 -0.000389556 20 8 -0.000572694 0.000008319 -0.000290560 21 8 -0.000377181 0.000000267 -0.000113264 22 6 -0.000647923 -0.000003007 -0.000389065 23 8 -0.000570961 -0.000007935 -0.000289118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247160 RMS 0.000441742 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 = 0.000000006 at pt 46 Maximum DWI gradient std dev = 0.002821469 at pt 36 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 9.83671 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.846237 1.409206 0.619697 2 1 0 1.855181 2.510659 0.614355 3 6 0 1.133537 0.721286 1.525727 4 1 0 0.529776 1.226073 2.295571 5 6 0 1.135603 -0.727232 1.522787 6 1 0 0.533755 -1.236862 2.290938 7 6 0 1.849717 -1.409445 0.613559 8 1 0 1.861758 -2.510834 0.603726 9 6 0 2.676478 -0.757770 -0.429798 10 1 0 3.734337 -1.124163 -0.314821 11 1 0 2.322370 -1.122368 -1.434400 12 6 0 2.675840 0.764117 -0.425493 13 1 0 2.323855 1.134032 -1.428875 14 1 0 3.733106 1.130789 -0.305888 15 1 0 -0.162559 1.380609 -2.109759 16 6 0 -0.702919 0.674765 -1.478531 17 6 0 -0.702404 -0.674240 -1.478572 18 1 0 -0.161508 -1.379634 -2.109845 19 6 0 -1.612291 -1.136564 -0.383186 20 8 0 -1.950521 -2.223424 0.047407 21 8 0 -2.157821 -0.000343 0.247558 22 6 0 -1.613179 1.136326 -0.383140 23 8 0 -1.952282 2.222907 0.047472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101501 0.000000 3 C 1.342410 2.133828 0.000000 4 H 2.138963 2.496667 1.100907 0.000000 5 C 2.425890 3.439037 1.448523 2.186235 0.000000 6 H 3.393720 4.312888 2.186236 2.462942 1.100909 7 C 2.818660 3.920108 2.425897 3.393724 1.342411 8 H 3.920104 5.021509 3.439040 4.312887 2.133825 9 C 2.546866 3.528089 2.896956 3.996448 2.487532 10 H 3.294875 4.196012 3.682045 4.754678 3.207456 11 H 3.294675 4.196969 3.684390 4.758282 3.210841 12 C 1.482162 2.192070 2.487527 3.496167 2.896938 13 H 2.121435 2.507896 3.211991 4.135055 3.686265 14 H 2.120023 2.505492 3.206285 4.127710 3.680125 15 H 3.389101 3.573385 3.915524 4.462078 4.395862 16 C 3.382331 3.780814 3.521406 4.008407 3.788624 17 C 3.903723 4.589680 3.787345 4.401546 3.519834 18 H 4.388516 5.159717 4.394131 5.164811 3.912050 19 C 4.410004 5.130369 3.825588 4.164882 3.369155 20 O 5.285725 6.100519 4.513110 4.806781 3.733563 21 O 4.261196 4.748037 3.603817 3.594666 3.605720 22 C 3.612161 3.861776 3.370531 3.431589 3.828996 23 O 3.926614 3.860172 3.736627 3.494029 4.518286 6 7 8 9 10 6 H 0.000000 7 C 2.138958 0.000000 8 H 2.496654 1.101499 0.000000 9 C 3.496169 1.482163 2.192071 0.000000 10 H 4.128730 2.120158 2.504624 1.125401 0.000000 11 H 4.134053 2.121308 2.508776 1.125855 1.801974 12 C 3.996429 2.546857 3.528077 1.521894 2.167548 13 H 4.760525 3.296304 4.198815 2.168274 2.886177 14 H 4.752381 3.293224 4.194134 2.167596 2.254970 15 H 5.167411 4.387495 5.157925 3.931293 4.968045 16 C 4.403701 3.903424 4.589271 3.817371 4.927433 17 C 4.006724 3.380955 3.779414 3.538891 4.608841 18 H 4.457652 3.385682 3.568849 3.356104 4.297089 19 C 3.430235 3.612958 3.864147 4.305717 5.347080 20 O 3.489751 3.927454 3.863362 4.876985 5.801482 21 O 3.598466 4.263787 4.752518 4.939934 6.024679 22 C 4.170377 4.412030 5.133310 4.689450 5.806066 23 O 4.814927 5.288632 6.104476 5.526088 6.608461 11 12 13 14 15 11 H 0.000000 12 C 2.168332 0.000000 13 H 2.256408 1.125836 0.000000 14 H 2.887980 1.125417 1.801970 0.000000 15 H 3.591083 3.357577 2.589721 4.300297 0.000000 16 C 3.519092 3.540182 3.061821 4.611005 1.090254 17 C 3.058108 3.819736 3.525700 4.930219 2.216356 18 H 2.586901 3.934877 3.599898 4.972373 2.760244 19 C 4.072691 4.690677 4.662866 5.806904 3.379192 20 O 4.654640 5.527410 5.632247 6.609022 4.565001 21 O 4.915285 4.939805 4.917586 6.024017 3.383053 22 C 4.657832 4.305348 4.073549 5.346846 2.268301 23 O 5.626674 4.875580 4.653020 5.800105 2.926811 16 17 18 19 20 16 C 0.000000 17 C 1.349005 0.000000 18 H 2.216357 1.090255 0.000000 19 C 2.303834 1.497168 2.268306 0.000000 20 O 3.504925 2.507266 2.926822 1.216994 0.000000 21 O 2.356246 2.356247 3.383055 1.409410 2.241678 22 C 1.497163 2.303830 3.379189 2.272890 3.403982 23 O 2.507257 3.504921 4.564997 3.403984 4.446332 21 22 23 21 O 0.000000 22 C 1.409409 0.000000 23 O 2.241679 1.216994 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1475414 0.6713074 0.5552119 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 448.8718532438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000294 0.000000 0.000139 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.900830087286E-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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.90D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.85D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.38D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-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 6 0.000845562 -0.000004944 0.000521823 2 1 0.000073606 -0.000000491 0.000045503 3 6 0.001096739 0.000001250 0.000715892 4 1 0.000113464 -0.000001166 0.000073082 5 6 0.001098889 -0.000001794 0.000717443 6 1 0.000113967 0.000001156 0.000073352 7 6 0.000847763 0.000004737 0.000523270 8 1 0.000074048 0.000000493 0.000045795 9 6 0.000480583 -0.000003229 0.000238214 10 1 0.000038431 0.000000922 -0.000013037 11 1 0.000012372 0.000001603 0.000035915 12 6 0.000484305 0.000003253 0.000240543 13 1 0.000013463 -0.000001238 0.000035619 14 1 0.000039136 -0.000001097 -0.000011963 15 1 -0.000131844 -0.000003894 -0.000087801 16 6 -0.001177911 0.000003815 -0.000818626 17 6 -0.001178019 -0.000003999 -0.000818799 18 1 -0.000131847 0.000003863 -0.000087820 19 6 -0.000618046 0.000003299 -0.000370110 20 8 -0.000557223 0.000007210 -0.000287348 21 8 -0.000364223 0.000000235 -0.000115460 22 6 -0.000617598 -0.000003119 -0.000369617 23 8 -0.000555615 -0.000006865 -0.000285869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178019 RMS 0.000420285 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 = 0.000000007 at pt 34 Maximum DWI gradient std dev = 0.002879795 at pt 36 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 10.09561 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.855448 1.409194 0.625384 2 1 0 1.864672 2.510633 0.620220 3 6 0 1.145557 0.721275 1.533578 4 1 0 0.544403 1.226045 2.305446 5 6 0 1.147648 -0.727228 1.530656 6 1 0 0.548448 -1.236841 2.300859 7 6 0 1.858952 -1.409435 0.619265 8 1 0 1.871309 -2.510811 0.609634 9 6 0 2.681726 -0.757765 -0.427220 10 1 0 3.740017 -1.124187 -0.316424 11 1 0 2.323669 -1.122322 -1.430433 12 6 0 2.681133 0.764114 -0.422887 13 1 0 2.325322 1.134030 -1.424914 14 1 0 3.738850 1.130776 -0.307339 15 1 0 -0.178957 1.380606 -2.121794 16 6 0 -0.715666 0.674749 -1.487475 17 6 0 -0.715152 -0.674226 -1.487518 18 1 0 -0.177906 -1.379634 -2.121883 19 6 0 -1.619080 -1.136554 -0.387190 20 8 0 -1.955157 -2.223416 0.045039 21 8 0 -2.160927 -0.000341 0.246699 22 6 0 -1.619963 1.136318 -0.387139 23 8 0 -1.956905 2.222902 0.045117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101490 0.000000 3 C 1.342383 2.133811 0.000000 4 H 2.138922 2.496650 1.100890 0.000000 5 C 2.425860 3.439005 1.448508 2.186202 0.000000 6 H 3.393666 4.312837 2.186203 2.462894 1.100891 7 C 2.818638 3.920073 2.425867 3.393671 1.342384 8 H 3.920069 5.021460 3.439007 4.312835 2.133808 9 C 2.546845 3.528050 2.896913 3.996387 2.487490 10 H 3.294939 4.195967 3.682318 4.754970 3.207750 11 H 3.294569 4.196929 3.684041 4.757877 3.210478 12 C 1.482146 2.192034 2.487486 3.496111 2.896896 13 H 2.121372 2.507949 3.211680 4.134697 3.685999 14 H 2.120069 2.505377 3.206530 4.127979 3.680317 15 H 3.418567 3.601669 3.943449 4.488607 4.420773 16 C 3.407962 3.804076 3.548672 4.034594 3.814000 17 C 3.925936 4.608837 3.812700 4.425390 3.547141 18 H 4.411300 5.179328 4.419023 5.187729 3.940021 19 C 4.424758 5.143285 3.845009 4.184832 3.391234 20 O 5.296542 6.110085 4.527845 4.822449 3.751404 21 O 4.273343 4.759197 3.620721 3.614038 3.622648 22 C 3.630171 3.878942 3.392567 3.455799 3.848430 23 O 3.941175 3.875304 3.754419 3.515587 4.533028 6 7 8 9 10 6 H 0.000000 7 C 2.138918 0.000000 8 H 2.496638 1.101488 0.000000 9 C 3.496114 1.482148 2.192035 0.000000 10 H 4.129041 2.120209 2.504473 1.125398 0.000000 11 H 4.133650 2.121239 2.508866 1.125852 1.801961 12 C 3.996369 2.546837 3.528038 1.521884 2.167545 13 H 4.760221 3.296268 4.198855 2.168249 2.886115 14 H 4.752576 3.293218 4.194009 2.167595 2.254982 15 H 5.190377 4.410307 5.177588 3.953191 4.989159 16 C 4.427600 3.925664 4.608482 3.836471 4.945770 17 C 4.032992 3.406623 3.802746 3.559493 4.628440 18 H 4.484264 3.415197 3.597225 3.381730 4.321464 19 C 3.454539 3.630995 3.881373 4.317640 5.359579 20 O 3.511423 3.942046 3.878557 4.885883 5.811538 21 O 3.617902 4.275954 4.763729 4.947641 6.033348 22 C 4.190373 4.426800 5.146270 4.700393 5.817583 23 O 4.830630 5.299461 6.114077 5.533929 6.617299 11 12 13 14 15 11 H 0.000000 12 C 2.168310 0.000000 13 H 2.256359 1.125832 0.000000 14 H 2.887997 1.125415 1.801956 0.000000 15 H 3.606350 3.383262 2.611102 4.324797 0.000000 16 C 3.531327 3.560839 3.076111 4.630701 1.090253 17 C 3.072211 3.838881 3.538106 4.948635 2.216336 18 H 2.608100 3.956810 3.615304 4.993566 2.760241 19 C 4.078459 4.701664 4.668055 5.818469 3.379187 20 O 4.658087 5.535293 5.635220 6.617892 4.564979 21 O 4.917643 4.947554 4.920114 6.032724 3.383044 22 C 4.662848 4.317319 4.079492 5.359410 2.268305 23 O 5.629483 4.884515 4.656619 5.810214 2.926784 16 17 18 19 20 16 C 0.000000 17 C 1.348975 0.000000 18 H 2.216337 1.090254 0.000000 19 C 2.303824 1.497182 2.268310 0.000000 20 O 3.504896 2.507256 2.926797 1.216979 0.000000 21 O 2.356245 2.356246 3.383047 1.409395 2.241666 22 C 1.497177 2.303820 3.379184 2.272873 3.403960 23 O 2.507247 3.504892 4.564975 3.403963 4.446318 21 22 23 21 O 0.000000 22 C 1.409393 0.000000 23 O 2.241667 1.216979 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): 1.1450355 0.6662615 0.5523413 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 448.3316499883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000298 0.000000 0.000143 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.903469440104E-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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.67D-03 Max=2.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.38D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.84D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.32D-08 Max=7.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-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 6 0.000801106 -0.000005366 0.000491510 2 1 0.000069128 -0.000000474 0.000042346 3 6 0.001052761 0.000001695 0.000683757 4 1 0.000109265 -0.000001169 0.000069700 5 6 0.001055144 -0.000002174 0.000685518 6 1 0.000109827 0.000001180 0.000069998 7 6 0.000803537 0.000005167 0.000493162 8 1 0.000069615 0.000000475 0.000042680 9 6 0.000454505 -0.000003234 0.000223779 10 1 0.000036029 0.000000933 -0.000012312 11 1 0.000012020 0.000001497 0.000034065 12 6 0.000458687 0.000003129 0.000226429 13 1 0.000013249 -0.000001072 0.000033729 14 1 0.000036827 -0.000001171 -0.000011096 15 1 -0.000124253 -0.000003723 -0.000081551 16 6 -0.001111255 0.000003693 -0.000764046 17 6 -0.001111323 -0.000003790 -0.000764216 18 1 -0.000124248 0.000003701 -0.000081567 19 6 -0.000588721 0.000003387 -0.000350964 20 8 -0.000541397 0.000006258 -0.000282444 21 8 -0.000352261 0.000000213 -0.000117061 22 6 -0.000588325 -0.000003203 -0.000350468 23 8 -0.000539917 -0.000005952 -0.000280948 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111323 RMS 0.000399350 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 = 0.000000007 at pt 34 Maximum DWI gradient std dev = 0.002944813 at pt 36 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 10.35450 # 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 6 0 1.864648 1.409181 0.631022 2 1 0 1.874073 2.510608 0.625972 3 6 0 1.157697 0.721265 1.541471 4 1 0 0.559201 1.226020 2.315386 5 6 0 1.159818 -0.727223 1.538571 6 1 0 0.563321 -1.236823 2.310854 7 6 0 1.868181 -1.409424 0.624925 8 1 0 1.880780 -2.510788 0.615438 9 6 0 2.686964 -0.757759 -0.424669 10 1 0 3.745670 -1.124210 -0.318019 11 1 0 2.325010 -1.122280 -1.426489 12 6 0 2.686423 0.764109 -0.420303 13 1 0 2.326862 1.134043 -1.420977 14 1 0 3.744577 1.130749 -0.308754 15 1 0 -0.195226 1.380610 -2.133598 16 6 0 -0.728332 0.674735 -1.496269 17 6 0 -0.727819 -0.674212 -1.496314 18 1 0 -0.194174 -1.379639 -2.133690 19 6 0 -1.625894 -1.136545 -0.391188 20 8 0 -1.959900 -2.223411 0.042591 21 8 0 -2.164096 -0.000340 0.245779 22 6 0 -1.626773 1.136311 -0.391131 23 8 0 -1.961636 2.222900 0.042683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101479 0.000000 3 C 1.342359 2.133795 0.000000 4 H 2.138884 2.496632 1.100872 0.000000 5 C 2.425830 3.438974 1.448493 2.186170 0.000000 6 H 3.393616 4.312788 2.186171 2.462851 1.100873 7 C 2.818614 3.920037 2.425837 3.393620 1.342359 8 H 3.920033 5.021411 3.438976 4.312787 2.133792 9 C 2.546824 3.528011 2.896874 3.996331 2.487453 10 H 3.294994 4.195937 3.682538 4.755206 3.207983 11 H 3.294476 4.196881 3.683757 4.757544 3.210191 12 C 1.482132 2.191999 2.487448 3.496060 2.896858 13 H 2.121329 2.507976 3.211453 4.134428 3.685814 14 H 2.120102 2.505296 3.206705 4.128173 3.680441 15 H 3.447756 3.629617 3.971306 4.515143 4.445664 16 C 3.433413 3.827120 3.575911 4.060834 3.839382 17 C 3.948034 4.627852 3.838055 4.449310 3.574424 18 H 4.433948 5.198788 4.443891 5.210692 3.967927 19 C 4.439541 5.156171 3.864584 4.204985 3.413460 20 O 5.307461 6.119690 4.542815 4.838392 3.769506 21 O 4.285551 4.770347 3.637835 3.633672 3.639791 22 C 3.648188 3.896038 3.414745 3.480196 3.868023 23 O 3.955848 3.890458 3.772467 3.537452 4.548008 6 7 8 9 10 6 H 0.000000 7 C 2.138880 0.000000 8 H 2.496621 1.101476 0.000000 9 C 3.496062 1.482134 2.192000 0.000000 10 H 4.129285 2.120249 2.504348 1.125397 0.000000 11 H 4.133328 2.121190 2.508936 1.125846 1.801939 12 C 3.996313 2.546816 3.527999 1.521875 2.167537 13 H 4.760005 3.296260 4.198901 2.168229 2.886042 14 H 4.752697 3.293190 4.193884 2.167590 2.254978 15 H 5.213397 4.432989 5.197112 3.974931 5.010101 16 C 4.451585 3.947793 4.627562 3.855465 4.963987 17 C 4.059322 3.432114 3.825871 3.579964 4.647900 18 H 4.510894 3.444438 3.625277 3.407116 4.345604 19 C 3.479044 3.649043 3.898538 4.329589 5.372076 20 O 3.533414 3.956753 3.893785 4.894876 5.821668 21 O 3.637613 4.288186 4.774937 4.955398 6.042044 22 C 4.210582 4.441604 5.159209 4.711364 5.829103 23 O 4.846617 5.310394 6.123725 5.541861 6.626205 11 12 13 14 15 11 H 0.000000 12 C 2.168293 0.000000 13 H 2.256331 1.125825 0.000000 14 H 2.888017 1.125414 1.801934 0.000000 15 H 3.621609 3.408717 2.632405 4.349084 0.000000 16 C 3.543590 3.581374 3.090444 4.650275 1.090252 17 C 3.086325 3.857929 3.550569 4.966942 2.216322 18 H 2.629193 3.978592 3.630728 5.014599 2.760250 19 C 4.084323 4.712687 4.673363 5.830041 3.379183 20 O 4.661667 5.543272 5.638339 6.626831 4.564958 21 O 4.920092 4.955359 4.922765 6.041464 3.383033 22 C 4.667953 4.329324 4.085562 5.371985 2.268303 23 O 5.632408 4.893555 4.660378 5.820409 2.926748 16 17 18 19 20 16 C 0.000000 17 C 1.348948 0.000000 18 H 2.216322 1.090253 0.000000 19 C 2.303814 1.497195 2.268310 0.000000 20 O 3.504868 2.507243 2.926763 1.216964 0.000000 21 O 2.356242 2.356244 3.383036 1.409380 2.241657 22 C 1.497190 2.303811 3.379180 2.272857 3.403942 23 O 2.507234 3.504864 4.564954 3.403945 4.446311 21 22 23 21 O 0.000000 22 C 1.409378 0.000000 23 O 2.241658 1.216964 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): 1.1425884 0.6612485 0.5494594 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 447.7945336677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000303 0.000000 0.000146 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.905973556741E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 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=2.66D-03 Max=3.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=7.94D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.53D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.25D-08 Max=7.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.27D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-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 6 0.000758825 -0.000005696 0.000462420 2 1 0.000064975 -0.000000461 0.000039416 3 6 0.001007872 0.000002098 0.000650455 4 1 0.000104858 -0.000001166 0.000066167 5 6 0.001010495 -0.000002504 0.000652418 6 1 0.000105483 0.000001196 0.000066492 7 6 0.000761474 0.000005507 0.000464254 8 1 0.000065508 0.000000464 0.000039790 9 6 0.000430602 -0.000003238 0.000210424 10 1 0.000033820 0.000000928 -0.000011569 11 1 0.000011759 0.000001418 0.000032313 12 6 0.000435296 0.000003003 0.000213419 13 1 0.000013129 -0.000000921 0.000031937 14 1 0.000034724 -0.000001231 -0.000010205 15 1 -0.000116928 -0.000003558 -0.000075608 16 6 -0.001047105 0.000003561 -0.000711905 17 6 -0.001047123 -0.000003580 -0.000712057 18 1 -0.000116911 0.000003545 -0.000075621 19 6 -0.000560410 0.000003435 -0.000332181 20 8 -0.000525232 0.000005451 -0.000276047 21 8 -0.000341162 0.000000182 -0.000118068 22 6 -0.000560075 -0.000003248 -0.000331692 23 8 -0.000523874 -0.000005184 -0.000274551 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047123 RMS 0.000378957 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 = 0.000000009 at pt 37 Maximum DWI gradient std dev = 0.003015940 at pt 71 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 10.61339 # 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 6 0 1.873849 1.409167 0.636611 2 1 0 1.883404 2.510582 0.631619 3 6 0 1.169943 0.721256 1.549387 4 1 0 0.574140 1.225999 2.325360 5 6 0 1.172099 -0.727218 1.546513 6 1 0 0.578348 -1.236807 2.320892 7 6 0 1.877415 -1.409413 0.630541 8 1 0 1.890191 -2.510765 0.621146 9 6 0 2.692207 -0.757755 -0.422139 10 1 0 3.751311 -1.124232 -0.319599 11 1 0 2.326408 -1.122240 -1.422565 12 6 0 2.691728 0.764105 -0.417734 13 1 0 2.328496 1.134071 -1.417057 14 1 0 3.750305 1.130707 -0.310121 15 1 0 -0.211367 1.380619 -2.145171 16 6 0 -0.740920 0.674723 -1.504913 17 6 0 -0.740407 -0.674200 -1.504959 18 1 0 -0.210312 -1.379648 -2.145265 19 6 0 -1.632738 -1.136537 -0.395177 20 8 0 -1.964753 -2.223409 0.040072 21 8 0 -2.167337 -0.000338 0.244799 22 6 0 -1.633614 1.136304 -0.395114 23 8 0 -1.966476 2.222901 0.040178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101468 0.000000 3 C 1.342336 2.133779 0.000000 4 H 2.138847 2.496614 1.100855 0.000000 5 C 2.425801 3.438943 1.448478 2.186141 0.000000 6 H 3.393568 4.312741 2.186141 2.462814 1.100856 7 C 2.818588 3.920000 2.425808 3.393572 1.342336 8 H 3.919996 5.021362 3.438945 4.312741 2.133776 9 C 2.546803 3.527973 2.896839 3.996278 2.487419 10 H 3.295043 4.195923 3.682716 4.755398 3.208166 11 H 3.294395 4.196823 3.683529 4.757269 3.209968 12 C 1.482118 2.191965 2.487415 3.496011 2.896823 13 H 2.121305 2.507980 3.211301 4.134235 3.685702 14 H 2.120124 2.505244 3.206819 4.128301 3.680506 15 H 3.476673 3.657246 3.999067 4.541649 4.470513 16 C 3.458693 3.849965 3.603098 4.087087 3.864748 17 C 3.970022 4.646740 3.863388 4.473269 3.601662 18 H 4.456462 5.218106 4.468709 5.233665 3.995742 19 C 4.454363 5.169047 3.884295 4.225306 3.435813 20 O 5.318489 6.129348 4.558004 4.854578 3.787847 21 O 4.297838 4.781512 3.655146 3.653537 3.657136 22 C 3.666225 3.913085 3.437046 3.504740 3.887757 23 O 3.970642 3.905655 3.790749 3.559579 4.563211 6 7 8 9 10 6 H 0.000000 7 C 2.138843 0.000000 8 H 2.496604 1.101466 0.000000 9 C 3.496013 1.482120 2.191967 0.000000 10 H 4.129474 2.120278 2.504244 1.125398 0.000000 11 H 4.133074 2.121157 2.508992 1.125837 1.801911 12 C 3.996260 2.546796 3.527960 1.521866 2.167524 13 H 4.759868 3.296277 4.198953 2.168214 2.885957 14 H 4.752753 3.293140 4.193757 2.167581 2.254960 15 H 5.236438 4.455543 5.216505 3.996526 5.030885 16 C 4.475623 3.969819 4.646526 3.874371 4.982103 17 C 4.085679 3.457440 3.848810 3.600322 4.667240 18 H 4.537504 3.473412 3.653022 3.432278 4.369525 19 C 3.503711 3.667115 3.915667 4.341584 5.384593 20 O 3.555683 3.971586 3.909068 4.903983 5.831889 21 O 3.657568 4.300501 4.786169 4.963230 6.050791 22 C 4.230972 4.456452 5.172146 4.722384 5.840645 23 O 4.862856 5.321441 6.133433 5.549898 6.635196 11 12 13 14 15 11 H 0.000000 12 C 2.168281 0.000000 13 H 2.256319 1.125815 0.000000 14 H 2.888041 1.125416 1.801904 0.000000 15 H 3.636862 3.433961 2.653647 4.373180 0.000000 16 C 3.555891 3.601808 3.104841 4.669748 1.090251 17 C 3.100465 3.876897 3.563107 4.985160 2.216311 18 H 2.650190 4.000235 3.646179 5.035487 2.760268 19 C 4.090302 4.723765 4.678811 5.841642 3.379179 20 O 4.665398 5.551364 5.641620 6.635858 4.564939 21 O 4.922653 4.963249 4.925562 6.050263 3.383019 22 C 4.673163 4.341385 4.091783 5.384592 2.268298 23 O 5.635463 4.902717 4.664319 5.830710 2.926704 16 17 18 19 20 16 C 0.000000 17 C 1.348923 0.000000 18 H 2.216311 1.090252 0.000000 19 C 2.303804 1.497206 2.268305 0.000000 20 O 3.504841 2.507228 2.926720 1.216950 0.000000 21 O 2.356239 2.356241 3.383023 1.409366 2.241651 22 C 1.497202 2.303801 3.379176 2.272841 3.403926 23 O 2.507219 3.504838 4.564935 3.403929 4.446310 21 22 23 21 O 0.000000 22 C 1.409363 0.000000 23 O 2.241652 1.216950 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): 1.1402034 0.6562668 0.5465647 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 447.2603958695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000309 0.000000 0.000150 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.908346138140E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 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=2.66D-03 Max=3.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.36D-05 Max=7.94D-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=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.50D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.19D-08 Max=7.10D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.17D-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 6 0.000718558 -0.000005936 0.000434479 2 1 0.000061108 -0.000000453 0.000036686 3 6 0.000962388 0.000002439 0.000616378 4 1 0.000100287 -0.000001156 0.000062532 5 6 0.000965246 -0.000002776 0.000618535 6 1 0.000100978 0.000001208 0.000062885 7 6 0.000721425 0.000005763 0.000436486 8 1 0.000061686 0.000000455 0.000037098 9 6 0.000408737 -0.000003233 0.000198081 10 1 0.000031796 0.000000909 -0.000010806 11 1 0.000011585 0.000001357 0.000030651 12 6 0.000413987 0.000002877 0.000201459 13 1 0.000013109 -0.000000783 0.000030229 14 1 0.000032817 -0.000001279 -0.000009279 15 1 -0.000109880 -0.000003400 -0.000069972 16 6 -0.000985510 0.000003423 -0.000662222 17 6 -0.000985476 -0.000003378 -0.000662353 18 1 -0.000109850 0.000003394 -0.000069982 19 6 -0.000533112 0.000003457 -0.000313791 20 8 -0.000508725 0.000004760 -0.000268378 21 8 -0.000330806 0.000000156 -0.000118495 22 6 -0.000532837 -0.000003266 -0.000313330 23 8 -0.000507512 -0.000004539 -0.000266891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985510 RMS 0.000359130 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 = 0.000000008 at pt 35 Maximum DWI gradient std dev = 0.003089877 at pt 71 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 10.87229 # 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 6 0 1.883060 1.409152 0.642153 2 1 0 1.892684 2.510557 0.637172 3 6 0 1.182282 0.721246 1.557306 4 1 0 0.589192 1.225980 2.335337 5 6 0 1.184477 -0.727212 1.554462 6 1 0 0.593503 -1.236793 2.330943 7 6 0 1.886662 -1.409401 0.636114 8 1 0 1.899563 -2.510742 0.626770 9 6 0 2.697473 -0.757751 -0.419623 10 1 0 3.756956 -1.124257 -0.321156 11 1 0 2.327881 -1.122201 -1.418654 12 6 0 2.697068 0.764100 -0.415171 13 1 0 2.330246 1.134113 -1.413151 14 1 0 3.756052 1.130651 -0.311427 15 1 0 -0.227379 1.380633 -2.156514 16 6 0 -0.753433 0.674712 -1.513407 17 6 0 -0.752919 -0.674188 -1.513455 18 1 0 -0.226320 -1.379661 -2.156609 19 6 0 -1.639618 -1.136529 -0.399155 20 8 0 -1.969715 -2.223409 0.037490 21 8 0 -2.170659 -0.000336 0.243757 22 6 0 -1.640490 1.136298 -0.399087 23 8 0 -1.971427 2.222904 0.037610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101458 0.000000 3 C 1.342315 2.133764 0.000000 4 H 2.138812 2.496596 1.100838 0.000000 5 C 2.425774 3.438914 1.448463 2.186114 0.000000 6 H 3.393522 4.312698 2.186114 2.462781 1.100839 7 C 2.818562 3.919963 2.425780 3.393527 1.342315 8 H 3.919958 5.021314 3.438915 4.312698 2.133761 9 C 2.546783 3.527936 2.896806 3.996228 2.487388 10 H 3.295089 4.195923 3.682859 4.755554 3.208307 11 H 3.294320 4.196754 3.683346 4.757042 3.209798 12 C 1.482105 2.191933 2.487384 3.495965 2.896791 13 H 2.121296 2.507963 3.211214 4.134111 3.685653 14 H 2.120136 2.505219 3.206879 4.128372 3.680516 15 H 3.505326 3.684573 4.026711 4.568089 4.495296 16 C 3.483811 3.872628 3.630212 4.113317 3.890078 17 C 3.991909 4.665513 3.888678 4.497233 3.628832 18 H 4.478843 5.237288 4.493455 5.256616 4.023442 19 C 4.469236 5.181926 3.904124 4.245762 3.458275 20 O 5.329634 6.139070 4.573393 4.870975 3.806407 21 O 4.310222 4.792715 3.672643 3.673600 3.674674 22 C 3.684296 3.930106 3.459448 3.529391 3.907615 23 O 3.985566 3.920915 3.809243 3.581924 4.578619 6 7 8 9 10 6 H 0.000000 7 C 2.138808 0.000000 8 H 2.496587 1.101455 0.000000 9 C 3.495967 1.482107 2.191934 0.000000 10 H 4.129616 2.120300 2.504158 1.125400 0.000000 11 H 4.132878 2.121138 2.509035 1.125827 1.801876 12 C 3.996211 2.546775 3.527923 1.521857 2.167508 13 H 4.759801 3.296318 4.199015 2.168202 2.885860 14 H 4.752749 3.293071 4.193626 2.167569 2.254929 15 H 5.259471 4.477972 5.235776 4.017989 5.051528 16 C 4.499680 3.991750 4.665390 3.893208 5.000136 17 C 4.112028 3.482610 3.871582 3.620588 4.686482 18 H 4.564061 3.502125 3.680479 3.457234 4.393246 19 C 3.528501 3.685226 3.932783 4.353648 5.397151 20 O 3.578188 3.986553 3.924427 4.913222 5.842219 21 O 3.677739 4.312918 4.797452 4.971163 6.059616 22 C 4.251511 4.471356 5.185099 4.733473 5.852230 23 O 4.879318 5.332607 6.143214 5.558056 6.644288 11 12 13 14 15 11 H 0.000000 12 C 2.168273 0.000000 13 H 2.256322 1.125802 0.000000 14 H 2.888072 1.125420 1.801868 0.000000 15 H 3.652119 3.459015 2.674848 4.397108 0.000000 16 C 3.568245 3.622164 3.119323 4.689146 1.090249 17 C 3.114648 3.895807 3.575741 5.003312 2.216305 18 H 2.671107 4.021756 3.661669 5.056248 2.760293 19 C 4.096417 4.734922 4.684422 5.853294 3.379175 20 O 4.669298 5.559584 5.645084 6.644988 4.564921 21 O 4.925349 4.971249 4.928536 6.059147 3.383004 22 C 4.678494 4.353527 4.098179 5.397257 2.268288 23 O 5.638660 4.912023 4.668465 5.841135 2.926654 16 17 18 19 20 16 C 0.000000 17 C 1.348901 0.000000 18 H 2.216304 1.090250 0.000000 19 C 2.303795 1.497216 2.268296 0.000000 20 O 3.504815 2.507211 2.926672 1.216936 0.000000 21 O 2.356236 2.356238 3.383009 1.409352 2.241646 22 C 1.497211 2.303792 3.379173 2.272827 3.403913 23 O 2.507202 3.504812 4.564917 3.403916 4.446313 21 22 23 21 O 0.000000 22 C 1.409349 0.000000 23 O 2.241648 1.216937 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): 1.1378836 0.6513147 0.5436559 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 446.7291185077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000315 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000058 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) = -0.910591057161E-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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.14D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.47D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.13D-08 Max=7.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-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 6 0.000680183 -0.000006092 0.000407654 2 1 0.000057495 -0.000000446 0.000034135 3 6 0.000916589 0.000002727 0.000581861 4 1 0.000095594 -0.000001138 0.000058841 5 6 0.000919709 -0.000002989 0.000584228 6 1 0.000096355 0.000001212 0.000059220 7 6 0.000683258 0.000005938 0.000409811 8 1 0.000058124 0.000000449 0.000034585 9 6 0.000388762 -0.000003223 0.000186693 10 1 0.000029948 0.000000877 -0.000010015 11 1 0.000011498 0.000001314 0.000029068 12 6 0.000394633 0.000002741 0.000190490 13 1 0.000013188 -0.000000652 0.000028592 14 1 0.000031103 -0.000001317 -0.000008314 15 1 -0.000103122 -0.000003248 -0.000064646 16 6 -0.000926526 0.000003286 -0.000615009 17 6 -0.000926431 -0.000003179 -0.000615114 18 1 -0.000103078 0.000003248 -0.000064650 19 6 -0.000506799 0.000003439 -0.000295873 20 8 -0.000491937 0.000004182 -0.000259614 21 8 -0.000321070 0.000000133 -0.000118347 22 6 -0.000506606 -0.000003261 -0.000295433 23 8 -0.000490867 -0.000004002 -0.000258162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926526 RMS 0.000339896 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 = 0.000000011 at pt 35 Maximum DWI gradient std dev = 0.003165714 at pt 71 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 11.13118 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.892288 1.409137 0.647647 2 1 0 1.901929 2.510532 0.642635 3 6 0 1.194698 0.721238 1.565209 4 1 0 0.604330 1.225965 2.345288 5 6 0 1.196938 -0.727207 1.562399 6 1 0 0.608759 -1.236780 2.340980 7 6 0 1.895932 -1.409389 0.641643 8 1 0 1.908913 -2.510719 0.632315 9 6 0 2.702780 -0.757747 -0.417114 10 1 0 3.762622 -1.124286 -0.322679 11 1 0 2.329449 -1.122160 -1.414753 12 6 0 2.702462 0.764095 -0.412606 13 1 0 2.332140 1.134169 -1.409253 14 1 0 3.761839 1.130579 -0.312655 15 1 0 -0.243265 1.380650 -2.167628 16 6 0 -0.765875 0.674703 -1.521752 17 6 0 -0.765359 -0.674177 -1.521801 18 1 0 -0.242199 -1.379676 -2.167724 19 6 0 -1.646537 -1.136521 -0.403121 20 8 0 -1.974788 -2.223412 0.034851 21 8 0 -2.174071 -0.000335 0.242656 22 6 0 -1.647407 1.136292 -0.403046 23 8 0 -1.976490 2.222908 0.034987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101448 0.000000 3 C 1.342296 2.133750 0.000000 4 H 2.138778 2.496578 1.100821 0.000000 5 C 2.425747 3.438885 1.448449 2.186088 0.000000 6 H 3.393479 4.312657 2.186088 2.462753 1.100822 7 C 2.818535 3.919925 2.425753 3.393484 1.342295 8 H 3.919921 5.021266 3.438886 4.312658 2.133747 9 C 2.546763 3.527900 2.896776 3.996182 2.487361 10 H 3.295135 4.195940 3.682977 4.755685 3.208415 11 H 3.294248 4.196673 3.683198 4.756851 3.209673 12 C 1.482093 2.191901 2.487357 3.495921 2.896762 13 H 2.121300 2.507927 3.211185 4.134045 3.685664 14 H 2.120140 2.505217 3.206890 4.128392 3.680476 15 H 3.533720 3.711613 4.054212 4.594427 4.519994 16 C 3.508778 3.895127 3.657232 4.139487 3.915351 17 C 4.013701 4.684184 3.913903 4.521168 3.655914 18 H 4.501092 5.256340 4.518108 5.279513 4.051006 19 C 4.484169 5.194824 3.924054 4.266320 3.480827 20 O 5.340900 6.148866 4.588965 4.887552 3.825164 21 O 4.322720 4.803979 3.690314 3.693831 3.692394 22 C 3.702410 3.947121 3.481933 3.554110 3.927582 23 O 4.000628 3.936254 3.827928 3.604445 4.594216 6 7 8 9 10 6 H 0.000000 7 C 2.138775 0.000000 8 H 2.496569 1.101446 0.000000 9 C 3.495923 1.482095 2.191902 0.000000 10 H 4.129720 2.120314 2.504086 1.125404 0.000000 11 H 4.132728 2.121131 2.509070 1.125814 1.801837 12 C 3.996165 2.546755 3.527887 1.521849 2.167489 13 H 4.759799 3.296382 4.199086 2.168193 2.885749 14 H 4.752692 3.292981 4.193489 2.167554 2.254887 15 H 5.282465 4.500276 5.254931 4.039335 5.072049 16 C 4.523724 4.013594 4.684165 3.911996 5.018110 17 C 4.138332 3.507634 3.894204 3.640784 4.705646 18 H 4.590530 3.530585 3.707662 3.482002 4.416788 19 C 3.553378 3.703387 3.949907 4.365802 5.409771 20 O 3.600887 4.001663 3.939878 4.922610 5.852673 21 O 3.698094 4.325454 4.808806 4.979222 6.068542 22 C 4.272169 4.486326 5.198083 4.744651 5.863880 23 O 4.895974 5.343900 6.153079 5.566352 6.653499 11 12 13 14 15 11 H 0.000000 12 C 2.168269 0.000000 13 H 2.256337 1.125788 0.000000 14 H 2.888112 1.125424 1.801827 0.000000 15 H 3.667388 3.483899 2.696033 4.420896 0.000000 16 C 3.580670 3.642466 3.133921 4.708496 1.090247 17 C 3.128895 3.914680 3.588493 5.021424 2.216301 18 H 2.691961 4.043170 3.677216 5.076906 2.760326 19 C 4.102690 4.746179 4.690224 5.865019 3.379172 20 O 4.673389 5.567952 5.648753 6.654239 4.564904 21 O 4.928203 4.979387 4.931717 6.068143 3.382987 22 C 4.683966 4.365774 4.104783 5.410004 2.268276 23 O 5.642015 4.921491 4.672844 5.851706 2.926599 16 17 18 19 20 16 C 0.000000 17 C 1.348880 0.000000 18 H 2.216300 1.090248 0.000000 19 C 2.303786 1.497224 2.268284 0.000000 20 O 3.504790 2.507192 2.926618 1.216923 0.000000 21 O 2.356232 2.356234 3.382993 1.409339 2.241644 22 C 1.497220 2.303784 3.379170 2.272813 3.403901 23 O 2.507183 3.504787 4.564900 3.403905 4.446321 21 22 23 21 O 0.000000 22 C 1.409336 0.000000 23 O 2.241646 1.216924 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): 1.1356318 0.6463905 0.5407318 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 446.2005761643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000322 0.000000 0.000157 Rot= 1.000000 0.000000 -0.000058 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) = -0.912712374753E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=2.66D-03 Max=3.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.35D-05 Max=8.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.56D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.45D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.08D-08 Max=7.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.17D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.12D-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 6 0.000643589 -0.000006167 0.000381906 2 1 0.000054113 -0.000000439 0.000031743 3 6 0.000870756 0.000002955 0.000547230 4 1 0.000090817 -0.000001114 0.000055136 5 6 0.000874150 -0.000003143 0.000549815 6 1 0.000091655 0.000001211 0.000055540 7 6 0.000646882 0.000006037 0.000384205 8 1 0.000054790 0.000000441 0.000032230 9 6 0.000370546 -0.000003201 0.000176194 10 1 0.000028269 0.000000830 -0.000009200 11 1 0.000011491 0.000001287 0.000027555 12 6 0.000377105 0.000002597 0.000180461 13 1 0.000013363 -0.000000525 0.000027018 14 1 0.000029575 -0.000001347 -0.000007305 15 1 -0.000096663 -0.000003103 -0.000059622 16 6 -0.000870197 0.000003148 -0.000570278 17 6 -0.000870029 -0.000002988 -0.000570344 18 1 -0.000096605 0.000003108 -0.000059623 19 6 -0.000481488 0.000003400 -0.000278454 20 8 -0.000474904 0.000003701 -0.000249952 21 8 -0.000311840 0.000000101 -0.000117651 22 6 -0.000481373 -0.000003223 -0.000278053 23 8 -0.000474001 -0.000003565 -0.000248552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874150 RMS 0.000321283 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 = 0.000000011 at pt 37 Maximum DWI gradient std dev = 0.003241457 at pt 71 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 11.39007 # 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 6 0 1.901542 1.409122 0.653092 2 1 0 1.911152 2.510507 0.648014 3 6 0 1.207177 0.721230 1.573076 4 1 0 0.619523 1.225952 2.355182 5 6 0 1.209470 -0.727201 1.570306 6 1 0 0.624089 -1.236768 2.350974 7 6 0 1.905233 -1.409377 0.647127 8 1 0 1.918256 -2.510696 0.637788 9 6 0 2.708147 -0.757744 -0.414605 10 1 0 3.768328 -1.124323 -0.324156 11 1 0 2.331132 -1.122114 -1.410857 12 6 0 2.707932 0.764089 -0.410032 13 1 0 2.334207 1.134242 -1.405359 14 1 0 3.767686 1.130490 -0.313783 15 1 0 -0.259027 1.380671 -2.178516 16 6 0 -0.778250 0.674694 -1.529949 17 6 0 -0.777731 -0.674167 -1.529998 18 1 0 -0.257951 -1.379693 -2.178611 19 6 0 -1.653500 -1.136513 -0.407070 20 8 0 -1.979973 -2.223417 0.032166 21 8 0 -2.177582 -0.000334 0.241495 22 6 0 -1.654370 1.136287 -0.406990 23 8 0 -1.981666 2.222915 0.032316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101438 0.000000 3 C 1.342278 2.133737 0.000000 4 H 2.138746 2.496560 1.100805 0.000000 5 C 2.425721 3.438857 1.448436 2.186064 0.000000 6 H 3.393439 4.312618 2.186064 2.462728 1.100806 7 C 2.818508 3.919889 2.425727 3.393444 1.342277 8 H 3.919884 5.021219 3.438858 4.312620 2.133734 9 C 2.546743 3.527865 2.896749 3.996139 2.487336 10 H 3.295186 4.195975 3.683076 4.755798 3.208495 11 H 3.294175 4.196578 3.683076 4.756687 3.209582 12 C 1.482081 2.191870 2.487332 3.495880 2.896734 13 H 2.121316 2.507872 3.211208 4.134033 3.685727 14 H 2.120136 2.505238 3.206858 4.128368 3.680391 15 H 3.561864 3.738379 4.081552 4.620629 4.544587 16 C 3.533602 3.917475 3.684135 4.165561 3.940548 17 C 4.035404 4.702762 3.939043 4.545041 3.682888 18 H 4.523212 5.275270 4.542646 5.302323 4.078412 19 C 4.499170 5.207754 3.944067 4.286947 3.503448 20 O 5.352294 6.158746 4.604701 4.904277 3.844097 21 O 4.335348 4.815322 3.708148 3.714196 3.710283 22 C 3.720581 3.964146 3.504480 3.578858 3.947640 23 O 4.015835 3.951686 3.846780 3.627096 4.609983 6 7 8 9 10 6 H 0.000000 7 C 2.138742 0.000000 8 H 2.496551 1.101436 0.000000 9 C 3.495882 1.482084 2.191871 0.000000 10 H 4.129795 2.120323 2.504023 1.125408 0.000000 11 H 4.132616 2.121134 2.509099 1.125799 1.801792 12 C 3.996121 2.546736 3.527851 1.521840 2.167467 13 H 4.759856 3.296470 4.199171 2.168187 2.885623 14 H 4.752583 3.292872 4.193342 2.167537 2.254837 15 H 5.305390 4.522460 5.273980 4.060582 5.092468 16 C 4.547725 4.035356 4.702865 3.930756 5.036047 17 C 4.164560 3.532521 3.916693 3.660934 4.724759 18 H 4.616878 3.558798 3.734588 3.506605 4.440174 19 C 3.578305 3.721608 3.967058 4.378069 5.422476 20 O 3.623739 4.016922 3.955438 4.932167 5.863269 21 O 3.718606 4.338124 4.820255 4.987433 6.077595 22 C 4.292916 4.501370 5.211113 4.755940 5.875616 23 O 4.912793 5.355326 6.163040 5.574802 6.662845 11 12 13 14 15 11 H 0.000000 12 C 2.168269 0.000000 13 H 2.256364 1.125771 0.000000 14 H 2.888163 1.125430 1.801781 0.000000 15 H 3.682683 3.508640 2.717234 4.444574 0.000000 16 C 3.593183 3.662741 3.148666 4.727827 1.090245 17 C 3.143228 3.933542 3.601394 5.039522 2.216300 18 H 2.712775 4.064497 3.692840 5.097486 2.760364 19 C 4.109147 4.757561 4.696245 5.876842 3.379170 20 O 4.677693 5.576484 5.652654 6.663629 4.564889 21 O 4.931244 4.987693 4.935143 6.077279 3.382969 22 C 4.689600 4.378152 4.111628 5.422860 2.268261 23 O 5.645546 4.931143 4.677486 5.862442 2.926540 16 17 18 19 20 16 C 0.000000 17 C 1.348861 0.000000 18 H 2.216299 1.090247 0.000000 19 C 2.303778 1.497231 2.268270 0.000000 20 O 3.504766 2.507172 2.926561 1.216910 0.000000 21 O 2.356227 2.356230 3.382976 1.409327 2.241643 22 C 1.497227 2.303776 3.379168 2.272800 3.403892 23 O 2.507163 3.504763 4.564885 3.403896 4.446332 21 22 23 21 O 0.000000 22 C 1.409323 0.000000 23 O 2.241645 1.216911 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): 1.1334504 0.6414927 0.5377914 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 445.6746399219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000329 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.914714332160E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=2.66D-03 Max=3.25D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.34D-05 Max=8.14D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.78D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.02D-08 Max=7.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.15D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.09D-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 6 0.000608688 -0.000006165 0.000357210 2 1 0.000050937 -0.000000429 0.000029497 3 6 0.000825142 0.000003123 0.000512768 4 1 0.000085987 -0.000001079 0.000051447 5 6 0.000828830 -0.000003239 0.000515574 6 1 0.000086913 0.000001201 0.000051881 7 6 0.000612216 0.000006061 0.000359658 8 1 0.000051671 0.000000434 0.000030026 9 6 0.000353954 -0.000003171 0.000166522 10 1 0.000026749 0.000000771 -0.000008365 11 1 0.000011557 0.000001274 0.000026104 12 6 0.000361294 0.000002436 0.000171319 13 1 0.000013631 -0.000000399 0.000025499 14 1 0.000028229 -0.000001370 -0.000006253 15 1 -0.000090512 -0.000002965 -0.000054902 16 6 -0.000816556 0.000003014 -0.000528016 17 6 -0.000816306 -0.000002806 -0.000528038 18 1 -0.000090435 0.000002973 -0.000054898 19 6 -0.000457166 0.000003331 -0.000261577 20 8 -0.000457691 0.000003303 -0.000239575 21 8 -0.000303016 0.000000073 -0.000116418 22 6 -0.000457144 -0.000003167 -0.000261216 23 8 -0.000456975 -0.000003205 -0.000238249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828830 RMS 0.000303318 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 = 0.000000012 at pt 39 Maximum DWI gradient std dev = 0.003314596 at pt 71 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 11.64897 # 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 6 0 1.910829 1.409108 0.658486 2 1 0 1.920366 2.510483 0.653311 3 6 0 1.219704 0.721223 1.580889 4 1 0 0.634741 1.225942 2.364990 5 6 0 1.222057 -0.727195 1.578164 6 1 0 0.639466 -1.236757 2.360897 7 6 0 1.914573 -1.409365 0.652566 8 1 0 1.927608 -2.510674 0.643194 9 6 0 2.713592 -0.757742 -0.412091 10 1 0 3.774090 -1.124370 -0.325574 11 1 0 2.332954 -1.122060 -1.406965 12 6 0 2.713499 0.764083 -0.407438 13 1 0 2.336483 1.134331 -1.401467 14 1 0 3.773616 1.130384 -0.314789 15 1 0 -0.274669 1.380694 -2.189180 16 6 0 -0.790564 0.674688 -1.537998 17 6 0 -0.790040 -0.674156 -1.538047 18 1 0 -0.273580 -1.379711 -2.189272 19 6 0 -1.660513 -1.136506 -0.411002 20 8 0 -1.985269 -2.223423 0.029440 21 8 0 -2.181201 -0.000333 0.240276 22 6 0 -1.661383 1.136281 -0.410916 23 8 0 -1.986955 2.222922 0.029606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101429 0.000000 3 C 1.342261 2.133724 0.000000 4 H 2.138715 2.496542 1.100789 0.000000 5 C 2.425696 3.438830 1.448423 2.186042 0.000000 6 H 3.393400 4.312582 2.186041 2.462707 1.100789 7 C 2.818481 3.919852 2.425702 3.393406 1.342261 8 H 3.919847 5.021173 3.438831 4.312584 2.133721 9 C 2.546724 3.527830 2.896724 3.996098 2.487313 10 H 3.295243 4.196030 3.683165 4.755903 3.208557 11 H 3.294099 4.196467 3.682973 4.756541 3.209518 12 C 1.482070 2.191840 2.487309 3.495841 2.896709 13 H 2.121341 2.507800 3.211277 4.134067 3.685841 14 H 2.120125 2.505281 3.206786 4.128303 3.680261 15 H 3.589765 3.764885 4.108707 4.646659 4.569055 16 C 3.558291 3.939685 3.710902 4.191502 3.965650 17 C 4.057024 4.721259 3.964078 4.568815 3.709733 18 H 4.545204 5.294081 4.567049 5.325015 4.105641 19 C 4.514248 5.220727 3.964144 4.307608 3.526121 20 O 5.363819 6.168716 4.620582 4.921114 3.863183 21 O 4.348118 4.826764 3.726129 3.734661 3.728329 22 C 3.738817 3.981198 3.527070 3.603593 3.967772 23 O 4.031191 3.967223 3.865778 3.649833 4.625904 6 7 8 9 10 6 H 0.000000 7 C 2.138711 0.000000 8 H 2.496533 1.101427 0.000000 9 C 3.495843 1.482073 2.191842 0.000000 10 H 4.129846 2.120327 2.503966 1.125414 0.000000 11 H 4.132535 2.121145 2.509125 1.125783 1.801744 12 C 3.996080 2.546717 3.527816 1.521832 2.167443 13 H 4.759969 3.296581 4.199272 2.168183 2.885479 14 H 4.752426 3.292741 4.193183 2.167519 2.254780 15 H 5.328217 4.544527 5.292931 4.081748 5.112810 16 C 4.571651 4.057044 4.721502 3.949510 5.053973 17 C 4.190677 3.557281 3.939063 3.681060 4.743845 18 H 4.643074 3.586773 3.761273 3.531065 4.463429 19 C 3.603245 3.739902 3.984254 4.390474 5.435288 20 O 3.646702 4.032337 3.971122 4.941909 5.874024 21 O 3.739243 4.350944 4.831817 4.995823 6.086800 22 C 4.313718 4.516499 5.224202 4.767362 5.887461 23 O 4.929745 5.366890 6.173105 5.583422 6.672343 11 12 13 14 15 11 H 0.000000 12 C 2.168272 0.000000 13 H 2.256400 1.125752 0.000000 14 H 2.888227 1.125437 1.801731 0.000000 15 H 3.698018 3.533265 2.738485 4.468178 0.000000 16 C 3.605806 3.683017 3.163595 4.747172 1.090243 17 C 3.157672 3.952416 3.614475 5.057636 2.216301 18 H 2.733571 4.085759 3.708568 5.118014 2.760406 19 C 4.115815 4.769092 4.702521 5.888787 3.379168 20 O 4.682233 5.585201 5.656814 6.673175 4.564875 21 O 4.934498 4.996194 4.938851 6.086581 3.382951 22 C 4.695418 4.390688 4.118753 5.435853 2.268245 23 O 5.649270 4.941001 4.682426 5.873366 2.926479 16 17 18 19 20 16 C 0.000000 17 C 1.348844 0.000000 18 H 2.216300 1.090245 0.000000 19 C 2.303770 1.497238 2.268254 0.000000 20 O 3.504743 2.507152 2.926501 1.216898 0.000000 21 O 2.356222 2.356225 3.382958 1.409315 2.241644 22 C 1.497234 2.303768 3.379167 2.272788 3.403884 23 O 2.507142 3.504740 4.564870 3.403889 4.446345 21 22 23 21 O 0.000000 22 C 1.409310 0.000000 23 O 2.241646 1.216899 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): 1.1313418 0.6366196 0.5348336 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 445.1511796936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000337 0.000000 0.000163 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.916601340789E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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=2.66D-03 Max=3.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.34D-05 Max=8.27D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.78D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.43D-07 Max=4.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.97D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.15D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.05D-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 6 0.000575410 -0.000006090 0.000333559 2 1 0.000047950 -0.000000418 0.000027384 3 6 0.000779972 0.000003238 0.000478714 4 1 0.000081140 -0.000001036 0.000047810 5 6 0.000783991 -0.000003283 0.000481769 6 1 0.000082160 0.000001185 0.000048273 7 6 0.000579194 0.000006016 0.000336156 8 1 0.000048743 0.000000423 0.000027952 9 6 0.000338865 -0.000003128 0.000157616 10 1 0.000025381 0.000000699 -0.000007513 11 1 0.000011686 0.000001272 0.000024712 12 6 0.000347088 0.000002259 0.000163009 13 1 0.000013986 -0.000000270 0.000024024 14 1 0.000027060 -0.000001387 -0.000005158 15 1 -0.000084671 -0.000002833 -0.000050479 16 6 -0.000765611 0.000002883 -0.000488197 17 6 -0.000765289 -0.000002632 -0.000488183 18 1 -0.000084577 0.000002844 -0.000050469 19 6 -0.000433830 0.000003245 -0.000245278 20 8 -0.000440373 0.000002972 -0.000228652 21 8 -0.000294503 0.000000046 -0.000114668 22 6 -0.000433907 -0.000003088 -0.000244966 23 8 -0.000439865 -0.000002917 -0.000227415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783991 RMS 0.000286027 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 = 0.000000012 at pt 46 Maximum DWI gradient std dev = 0.003383021 at pt 95 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 11.90786 # 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 6 0 1.920154 1.409093 0.663827 2 1 0 1.929582 2.510460 0.658529 3 6 0 1.232261 0.721217 1.588627 4 1 0 0.649953 1.225934 2.374680 5 6 0 1.234685 -0.727189 1.585955 6 1 0 0.654862 -1.236746 2.370722 7 6 0 1.923958 -1.409352 0.657958 8 1 0 1.936981 -2.510653 0.648537 9 6 0 2.719136 -0.757741 -0.409563 10 1 0 3.779927 -1.124431 -0.326920 11 1 0 2.334939 -1.121995 -1.403072 12 6 0 2.719188 0.764076 -0.404816 13 1 0 2.339005 1.134440 -1.397571 14 1 0 3.779653 1.130257 -0.315646 15 1 0 -0.290196 1.380720 -2.199623 16 6 0 -0.802821 0.674682 -1.545901 17 6 0 -0.802291 -0.674146 -1.545949 18 1 0 -0.289090 -1.379731 -2.199711 19 6 0 -1.667580 -1.136500 -0.414913 20 8 0 -1.990676 -2.223429 0.026682 21 8 0 -2.184934 -0.000333 0.239001 22 6 0 -1.668452 1.136277 -0.414823 23 8 0 -1.992358 2.222930 0.026863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101420 0.000000 3 C 1.342246 2.133712 0.000000 4 H 2.138685 2.496523 1.100773 0.000000 5 C 2.425672 3.438804 1.448410 2.186021 0.000000 6 H 3.393364 4.312548 2.186020 2.462688 1.100774 7 C 2.818454 3.919816 2.425678 3.393369 1.342245 8 H 3.919811 5.021128 3.438805 4.312550 2.133709 9 C 2.546705 3.527797 2.896701 3.996060 2.487292 10 H 3.295311 4.196108 3.683251 4.756006 3.208605 11 H 3.294013 4.196337 3.682878 4.756402 3.209473 12 C 1.482059 2.191812 2.487288 3.495804 2.896686 13 H 2.121376 2.507710 3.211389 4.134144 3.686003 14 H 2.120108 2.505343 3.206677 4.128200 3.680089 15 H 3.617430 3.791142 4.135657 4.672482 4.593381 16 C 3.582855 3.961770 3.737512 4.217273 3.990639 17 C 4.078567 4.739681 3.988987 4.592456 3.736431 18 H 4.567072 5.312780 4.591296 5.347555 4.132671 19 C 4.529410 5.233753 3.984265 4.328266 3.548824 20 O 5.375478 6.178783 4.636587 4.938029 3.882400 21 O 4.361044 4.838319 3.744242 3.755188 3.746519 22 C 3.757127 3.998288 3.549680 3.628273 3.987960 23 O 4.046703 3.982874 3.884896 3.672608 4.641958 6 7 8 9 10 6 H 0.000000 7 C 2.138681 0.000000 8 H 2.496515 1.101418 0.000000 9 C 3.495806 1.482062 2.191813 0.000000 10 H 4.129881 2.120327 2.503912 1.125419 0.000000 11 H 4.132475 2.121161 2.509152 1.125765 1.801693 12 C 3.996041 2.546698 3.527782 1.521824 2.167416 13 H 4.760137 3.296718 4.199391 2.168181 2.885316 14 H 4.752221 3.292587 4.193008 2.167499 2.254716 15 H 5.350918 4.566482 5.311790 4.102854 5.133099 16 C 4.595469 4.078666 4.740088 3.968284 5.071913 17 C 4.216649 3.581923 3.961330 3.701191 4.762931 18 H 4.669085 3.614517 3.787729 3.555408 4.486583 19 C 3.628161 3.758277 4.001510 4.403040 5.448231 20 O 3.669733 4.047912 3.986940 4.951857 5.884955 21 O 3.759973 4.363927 4.843512 5.004419 6.096182 22 C 4.334546 4.531721 5.237363 4.778939 5.899437 23 O 4.946798 5.378595 6.183283 5.592230 6.682010 11 12 13 14 15 11 H 0.000000 12 C 2.168277 0.000000 13 H 2.256445 1.125732 0.000000 14 H 2.888309 1.125445 1.801679 0.000000 15 H 3.713410 3.557805 2.759827 4.491745 0.000000 16 C 3.618561 3.703325 3.178750 4.766565 1.090241 17 C 3.172254 3.971333 3.627774 5.075799 2.216305 18 H 2.754377 4.106981 3.724429 5.138522 2.760451 19 C 4.122721 4.780797 4.709088 5.900880 3.379167 20 O 4.687036 5.594122 5.661266 6.682896 4.564861 21 O 4.937994 5.004921 4.942885 6.096079 3.382932 22 C 4.701443 4.403410 4.126198 5.449011 2.268227 23 O 5.653206 4.951087 4.687700 5.884502 2.926416 16 17 18 19 20 16 C 0.000000 17 C 1.348828 0.000000 18 H 2.216303 1.090243 0.000000 19 C 2.303763 1.497244 2.268237 0.000000 20 O 3.504721 2.507131 2.926440 1.216887 0.000000 21 O 2.356217 2.356221 3.382940 1.409303 2.241645 22 C 1.497239 2.303761 3.379165 2.272777 3.403877 23 O 2.507121 3.504718 4.564857 3.403882 4.446359 21 22 23 21 O 0.000000 22 C 1.409298 0.000000 23 O 2.241648 1.216888 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): 1.1293082 0.6317701 0.5318576 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 444.6300674309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000346 0.000000 0.000165 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) = -0.918377963065E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=2.66D-03 Max=3.34D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=8.38D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.42D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.92D-08 Max=6.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 7 RMS=1.14D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.01D-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 6 0.000543699 -0.000005938 0.000310933 2 1 0.000045135 -0.000000404 0.000025392 3 6 0.000735447 0.000003288 0.000445287 4 1 0.000076298 -0.000000983 0.000044247 5 6 0.000739845 -0.000003264 0.000448623 6 1 0.000077430 0.000001160 0.000044745 7 6 0.000547764 0.000005901 0.000313682 8 1 0.000045996 0.000000409 0.000026007 9 6 0.000325156 -0.000003074 0.000149416 10 1 0.000024156 0.000000613 -0.000006653 11 1 0.000011865 0.000001284 0.000023368 12 6 0.000334385 0.000002061 0.000155489 13 1 0.000014422 -0.000000135 0.000022589 14 1 0.000026061 -0.000001402 -0.000004024 15 1 -0.000079144 -0.000002707 -0.000046344 16 6 -0.000717375 0.000002764 -0.000450796 17 6 -0.000716979 -0.000002469 -0.000450737 18 1 -0.000079030 0.000002720 -0.000046332 19 6 -0.000411467 0.000003157 -0.000229587 20 8 -0.000423033 0.000002694 -0.000217337 21 8 -0.000286220 0.000000024 -0.000112434 22 6 -0.000411644 -0.000003021 -0.000229336 23 8 -0.000422766 -0.000002678 -0.000216199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739845 RMS 0.000269430 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 = 0.000000012 at pt 43 Maximum DWI gradient std dev = 0.003442623 at pt 95 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 12.16676 # 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 6 0 1.929523 1.409078 0.669112 2 1 0 1.938808 2.510438 0.663668 3 6 0 1.244833 0.721212 1.596272 4 1 0 0.665123 1.225929 2.384221 5 6 0 1.247339 -0.727182 1.593662 6 1 0 0.670249 -1.236735 2.380422 7 6 0 1.933396 -1.409340 0.663302 8 1 0 1.946389 -2.510632 0.653820 9 6 0 2.724798 -0.757740 -0.407016 10 1 0 3.785858 -1.124509 -0.328178 11 1 0 2.337113 -1.121914 -1.399176 12 6 0 2.725023 0.764069 -0.402154 13 1 0 2.341818 1.134571 -1.393671 14 1 0 3.785823 1.130107 -0.316324 15 1 0 -0.305614 1.380748 -2.209849 16 6 0 -0.815027 0.674677 -1.553660 17 6 0 -0.814490 -0.674137 -1.553706 18 1 0 -0.304486 -1.379751 -2.209930 19 6 0 -1.674705 -1.136494 -0.418801 20 8 0 -1.996195 -2.223437 0.023900 21 8 0 -2.188790 -0.000333 0.237673 22 6 0 -1.675581 1.136272 -0.418707 23 8 0 -1.997875 2.222938 0.024096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101412 0.000000 3 C 1.342232 2.133701 0.000000 4 H 2.138657 2.496505 1.100758 0.000000 5 C 2.425650 3.438778 1.448398 2.186001 0.000000 6 H 3.393329 4.312516 2.186000 2.462673 1.100758 7 C 2.818427 3.919781 2.425655 3.393335 1.342231 8 H 3.919776 5.021085 3.438780 4.312519 2.133698 9 C 2.546687 3.527765 2.896680 3.996024 2.487273 10 H 3.295396 4.196212 3.683341 4.756118 3.208647 11 H 3.293914 4.196183 3.682784 4.756261 3.209439 12 C 1.482049 2.191784 2.487269 3.495768 2.896664 13 H 2.121418 2.507602 3.211541 4.134262 3.686212 14 H 2.120084 2.505427 3.206532 4.128062 3.679873 15 H 3.644867 3.817162 4.162382 4.698061 4.617545 16 C 3.607300 3.983738 3.763942 4.242833 4.015494 17 C 4.100038 4.758036 4.013748 4.615927 3.762961 18 H 4.588818 5.331369 4.615366 5.369910 4.159485 19 C 4.544662 5.246839 4.004409 4.348882 3.571538 20 O 5.387275 6.188951 4.652695 4.954983 3.901723 21 O 4.374138 4.850000 3.762471 3.775739 3.764836 22 C 3.775520 4.015429 3.572287 3.652854 4.008185 23 O 4.062372 3.998647 3.904110 3.695373 4.658128 6 7 8 9 10 6 H 0.000000 7 C 2.138653 0.000000 8 H 2.496498 1.101409 0.000000 9 C 3.495771 1.482052 2.191785 0.000000 10 H 4.129906 2.120324 2.503857 1.125426 0.000000 11 H 4.132430 2.121182 2.509182 1.125747 1.801640 12 C 3.996004 2.546680 3.527749 1.521816 2.167388 13 H 4.760358 3.296881 4.199534 2.168179 2.885129 14 H 4.751966 3.292407 4.192812 2.167479 2.254647 15 H 5.373464 4.588327 5.330568 4.123922 5.153362 16 C 4.619150 4.100229 4.758632 3.987101 5.089894 17 C 4.242444 3.606456 3.983508 3.721350 4.782045 18 H 4.694880 3.642039 3.813974 3.579659 4.509662 19 C 3.653014 3.776742 4.018842 4.415792 5.461328 20 O 3.692790 4.063652 4.002905 4.962029 5.896078 21 O 3.780763 4.377085 4.855356 5.013246 6.105766 22 C 4.355366 4.547043 5.250609 4.790695 5.911569 23 O 4.963920 5.390447 6.193582 5.601244 6.691866 11 12 13 14 15 11 H 0.000000 12 C 2.168285 0.000000 13 H 2.256497 1.125710 0.000000 14 H 2.888413 1.125454 1.801623 0.000000 15 H 3.728876 3.582292 2.781303 4.515320 0.000000 16 C 3.631473 3.723697 3.194178 4.786046 1.090239 17 C 3.187002 3.990321 3.641334 5.094044 2.216310 18 H 2.775220 4.128189 3.740457 5.159046 2.760499 19 C 4.129894 4.792705 4.715990 5.913150 3.379167 20 O 4.692127 5.603269 5.666047 6.692812 4.564849 21 O 4.941763 5.013906 4.947292 6.105801 3.382913 22 C 4.707700 4.416348 4.134012 5.462367 2.268208 23 O 5.657372 4.961427 4.693351 5.895874 2.926352 16 17 18 19 20 16 C 0.000000 17 C 1.348814 0.000000 18 H 2.216307 1.090241 0.000000 19 C 2.303756 1.497249 2.268218 0.000000 20 O 3.504700 2.507110 2.926377 1.216876 0.000000 21 O 2.356212 2.356216 3.382921 1.409292 2.241648 22 C 1.497244 2.303754 3.379165 2.272766 3.403872 23 O 2.507100 3.504697 4.564844 3.403877 4.446375 21 22 23 21 O 0.000000 22 C 1.409287 0.000000 23 O 2.241650 1.216877 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): 1.1273516 0.6269427 0.5288627 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 444.1111808126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000355 0.000000 0.000168 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) = -0.920048888277E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=2.66D-03 Max=3.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=8.47D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.87D-08 Max=6.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.14D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.84D-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 6 0.000513500 -0.000005721 0.000289325 2 1 0.000042481 -0.000000387 0.000023514 3 6 0.000691745 0.000003283 0.000412661 4 1 0.000071489 -0.000000920 0.000040785 5 6 0.000696583 -0.000003190 0.000416318 6 1 0.000072746 0.000001128 0.000041320 7 6 0.000517881 0.000005717 0.000292242 8 1 0.000043420 0.000000393 0.000024181 9 6 0.000312702 -0.000003005 0.000141856 10 1 0.000023062 0.000000514 -0.000005796 11 1 0.000012082 0.000001308 0.000022073 12 6 0.000323088 0.000001838 0.000148707 13 1 0.000014934 0.000000009 0.000021188 14 1 0.000025230 -0.000001415 -0.000002849 15 1 -0.000073932 -0.000002588 -0.000042494 16 6 -0.000671841 0.000002650 -0.000415768 17 6 -0.000671342 -0.000002312 -0.000415651 18 1 -0.000073797 0.000002603 -0.000042475 19 6 -0.000390082 0.000003032 -0.000214524 20 8 -0.000405741 0.000002477 -0.000205785 21 8 -0.000278091 -0.000000001 -0.000109730 22 6 -0.000390380 -0.000002915 -0.000214330 23 8 -0.000405736 -0.000002496 -0.000204767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696583 RMS 0.000253545 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 = 0.000000012 at pt 47 Maximum DWI gradient std dev = 0.003490600 at pt 95 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 12.42565 # 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 6 0 1.938941 1.409064 0.674336 2 1 0 1.948051 2.510416 0.668725 3 6 0 1.257400 0.721208 1.603802 4 1 0 0.680216 1.225927 2.393582 5 6 0 1.260002 -0.727174 1.601264 6 1 0 0.685597 -1.236724 2.389969 7 6 0 1.942892 -1.409328 0.668593 8 1 0 1.955844 -2.510611 0.659045 9 6 0 2.730599 -0.757740 -0.404441 10 1 0 3.791901 -1.124611 -0.329334 11 1 0 2.339501 -1.121814 -1.395276 12 6 0 2.731033 0.764061 -0.399443 13 1 0 2.344969 1.134727 -1.389761 14 1 0 3.792153 1.129929 -0.316787 15 1 0 -0.320930 1.380778 -2.219861 16 6 0 -0.827190 0.674674 -1.561275 17 6 0 -0.826642 -0.674127 -1.561319 18 1 0 -0.319775 -1.379771 -2.219933 19 6 0 -1.681892 -1.136488 -0.422663 20 8 0 -2.001824 -2.223445 0.021103 21 8 0 -2.192774 -0.000333 0.236295 22 6 0 -1.682776 1.136268 -0.422566 23 8 0 -2.003506 2.222946 0.021312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101403 0.000000 3 C 1.342219 2.133690 0.000000 4 H 2.138629 2.496488 1.100743 0.000000 5 C 2.425628 3.438754 1.448387 2.185983 0.000000 6 H 3.393297 4.312485 2.185981 2.462659 1.100744 7 C 2.818401 3.919747 2.425633 3.393303 1.342218 8 H 3.919742 5.021042 3.438756 4.312489 2.133687 9 C 2.546669 3.527734 2.896660 3.995990 2.487256 10 H 3.295501 4.196346 3.683444 4.756247 3.208689 11 H 3.293795 4.196001 3.682681 4.756107 3.209409 12 C 1.482039 2.191757 2.487251 3.495734 2.896643 13 H 2.121466 2.507475 3.211733 4.134417 3.686471 14 H 2.120055 2.505531 3.206350 4.127889 3.679611 15 H 3.672083 3.842953 4.188861 4.723359 4.641530 16 C 3.631635 4.005598 3.790171 4.268143 4.040198 17 C 4.121443 4.776331 4.038339 4.639188 3.789305 18 H 4.610444 5.349853 4.639239 5.392046 4.186063 19 C 4.560009 5.259993 4.024554 4.369416 3.594240 20 O 5.399210 6.199223 4.668882 4.971937 3.921128 21 O 4.387408 4.861820 3.780793 3.796270 3.783265 22 C 3.794001 4.032630 3.594868 3.677289 4.028430 23 O 4.078202 4.014547 3.923392 3.718075 4.674392 6 7 8 9 10 6 H 0.000000 7 C 2.138625 0.000000 8 H 2.496480 1.101401 0.000000 9 C 3.495738 1.482043 2.191758 0.000000 10 H 4.129928 2.120320 2.503797 1.125432 0.000000 11 H 4.132393 2.121206 2.509220 1.125727 1.801584 12 C 3.995968 2.546661 3.527717 1.521809 2.167357 13 H 4.760636 3.297075 4.199704 2.168179 2.884913 14 H 4.751658 3.292197 4.192590 2.167458 2.254574 15 H 5.395826 4.610070 5.349272 4.144977 5.173630 16 C 4.642660 4.121739 4.777148 4.005988 5.107946 17 C 4.268027 3.630888 4.005611 3.741567 4.801215 18 H 4.720426 3.669348 3.840020 3.603847 4.532698 19 C 3.677764 3.795305 4.036265 4.428754 5.474602 20 O 3.715828 4.079561 4.019026 4.972444 5.907410 21 O 3.801577 4.390431 4.867365 5.022331 6.115576 22 C 4.376144 4.562473 5.263950 4.802653 5.923880 23 O 4.981077 5.402448 6.204009 5.610482 6.701928 11 12 13 14 15 11 H 0.000000 12 C 2.168295 0.000000 13 H 2.256554 1.125686 0.000000 14 H 2.888543 1.125463 1.801565 0.000000 15 H 3.744436 3.606763 2.802967 4.538950 0.000000 16 C 3.644565 3.744168 3.209932 4.805657 1.090237 17 C 3.201946 4.009413 3.655202 5.112411 2.216316 18 H 2.796131 4.149412 3.756693 5.179624 2.760549 19 C 4.137365 4.804845 4.723273 5.925624 3.379166 20 O 4.697533 5.612663 5.671196 6.702943 4.564838 21 O 4.945832 5.023179 4.952124 6.115778 3.382894 22 C 4.714213 4.429535 4.142246 5.475954 2.268188 23 O 5.661788 4.972046 4.699424 5.907509 2.926288 16 17 18 19 20 16 C 0.000000 17 C 1.348801 0.000000 18 H 2.216313 1.090239 0.000000 19 C 2.303749 1.497253 2.268199 0.000000 20 O 3.504680 2.507090 2.926315 1.216865 0.000000 21 O 2.356207 2.356211 3.382903 1.409282 2.241651 22 C 1.497249 2.303748 3.379165 2.272757 3.403867 23 O 2.507080 3.504677 4.564833 3.403873 4.446392 21 22 23 21 O 0.000000 22 C 1.409276 0.000000 23 O 2.241654 1.216866 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): 1.1254740 0.6221366 0.5258482 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 443.5944061868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000365 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.921618905371E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=2.66D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.56D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.40D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.82D-08 Max=6.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.13D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.83D-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 6 0.000484756 -0.000005435 0.000268716 2 1 0.000039974 -0.000000367 0.000021742 3 6 0.000649030 0.000003225 0.000380993 4 1 0.000066731 -0.000000846 0.000037437 5 6 0.000654370 -0.000003067 0.000385010 6 1 0.000068135 0.000001088 0.000038017 7 6 0.000489516 0.000005472 0.000271834 8 1 0.000041001 0.000000373 0.000022467 9 6 0.000301385 -0.000002927 0.000134871 10 1 0.000022090 0.000000400 -0.000004950 11 1 0.000012324 0.000001346 0.000020824 12 6 0.000313113 0.000001590 0.000142626 13 1 0.000015515 0.000000164 0.000019816 14 1 0.000024558 -0.000001429 -0.000001638 15 1 -0.000069031 -0.000002474 -0.000038916 16 6 -0.000628966 0.000002543 -0.000383037 17 6 -0.000628379 -0.000002169 -0.000382885 18 1 -0.000068875 0.000002491 -0.000038892 19 6 -0.000369643 0.000002930 -0.000200110 20 8 -0.000388592 0.000002287 -0.000194113 21 8 -0.000270053 -0.000000029 -0.000106602 22 6 -0.000370081 -0.000002821 -0.000199972 23 8 -0.000388876 -0.000002343 -0.000193238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654370 RMS 0.000238386 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 = 0.000000012 at pt 47 Maximum DWI gradient std dev = 0.003524931 at pt 95 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 12.68454 # 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 6 0 1.948411 1.409051 0.679496 2 1 0 1.957318 2.510395 0.673699 3 6 0 1.269943 0.721205 1.611197 4 1 0 0.695192 1.225927 2.402728 5 6 0 1.272657 -0.727166 1.608744 6 1 0 0.700875 -1.236712 2.399334 7 6 0 1.952453 -1.409316 0.673831 8 1 0 1.965358 -2.510591 0.664214 9 6 0 2.736559 -0.757741 -0.401832 10 1 0 3.798076 -1.124740 -0.330375 11 1 0 2.342128 -1.121688 -1.391369 12 6 0 2.737244 0.764052 -0.396669 13 1 0 2.348512 1.134913 -1.385842 14 1 0 3.798672 1.129718 -0.316996 15 1 0 -0.336152 1.380809 -2.229663 16 6 0 -0.839316 0.674671 -1.568749 17 6 0 -0.838755 -0.674117 -1.568789 18 1 0 -0.334962 -1.379790 -2.229723 19 6 0 -1.689146 -1.136483 -0.426496 20 8 0 -2.007562 -2.223454 0.018297 21 8 0 -2.196891 -0.000334 0.234871 22 6 0 -1.690039 1.136265 -0.426397 23 8 0 -2.009251 2.222954 0.018518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101395 0.000000 3 C 1.342206 2.133680 0.000000 4 H 2.138603 2.496470 1.100729 0.000000 5 C 2.425607 3.438731 1.448375 2.185966 0.000000 6 H 3.393266 4.312456 2.185964 2.462648 1.100729 7 C 2.818375 3.919714 2.425612 3.393272 1.342205 8 H 3.919708 5.021002 3.438733 4.312461 2.133677 9 C 2.546652 3.527704 2.896642 3.995957 2.487240 10 H 3.295633 4.196518 3.683569 4.756404 3.208737 11 H 3.293651 4.195785 3.682559 4.755929 3.209376 12 C 1.482030 2.191731 2.487234 3.495701 2.896623 13 H 2.121521 2.507327 3.211963 4.134611 3.686780 14 H 2.120021 2.505659 3.206132 4.127680 3.679300 15 H 3.699086 3.868524 4.215071 4.748337 4.665319 16 C 3.655864 4.027358 3.816176 4.293160 4.064731 17 C 4.142785 4.794569 4.062738 4.662199 3.815441 18 H 4.631953 5.368235 4.662893 5.413925 4.212385 19 C 4.575454 5.273220 4.044676 4.389823 3.616907 20 O 5.411284 6.209601 4.685124 4.988849 3.940588 21 O 4.400862 4.873785 3.799188 3.816734 3.801786 22 C 3.812576 4.049896 3.617396 3.701528 4.048671 23 O 4.094194 4.030578 3.942713 3.740659 4.690730 6 7 8 9 10 6 H 0.000000 7 C 2.138598 0.000000 8 H 2.496462 1.101393 0.000000 9 C 3.495705 1.482034 2.191732 0.000000 10 H 4.129953 2.120316 2.503727 1.125439 0.000000 11 H 4.132357 2.121232 2.509269 1.125707 1.801528 12 C 3.995934 2.546644 3.527686 1.521802 2.167325 13 H 4.760974 3.297305 4.199910 2.168178 2.884663 14 H 4.751293 3.291954 4.192334 2.167437 2.254498 15 H 5.417976 4.631716 5.367911 4.166043 5.193931 16 C 4.665968 4.143204 4.795646 4.024970 5.126096 17 C 4.293364 3.655230 4.027653 3.761868 4.820470 18 H 4.745693 3.696453 3.865884 3.627999 4.555720 19 C 3.702372 3.813974 4.053791 4.441950 5.488076 20 O 3.738800 4.095640 4.035313 4.983122 5.918968 21 O 3.822379 4.403973 4.879554 5.031699 6.125637 22 C 4.396845 4.578016 5.277397 4.814835 5.936394 23 O 4.998236 5.414603 6.214571 5.619960 6.712216 11 12 13 14 15 11 H 0.000000 12 C 2.168308 0.000000 13 H 2.256617 1.125662 0.000000 14 H 2.888707 1.125473 1.801506 0.000000 15 H 3.760108 3.631256 2.824875 4.562687 0.000000 16 C 3.657863 3.764776 3.226069 4.825442 1.090235 17 C 3.217113 4.028643 3.669432 5.130939 2.216323 18 H 2.817138 4.170683 3.773182 5.200298 2.760600 19 C 4.145162 4.817245 4.730990 5.938333 3.379167 20 O 4.703281 5.622328 5.676761 6.713311 4.564828 21 O 4.950231 5.032774 4.957438 6.126039 3.382874 22 C 4.721006 4.443002 4.150956 5.489806 2.268168 23 O 5.666473 4.982970 4.705970 5.919435 2.926224 16 17 18 19 20 16 C 0.000000 17 C 1.348789 0.000000 18 H 2.216320 1.090237 0.000000 19 C 2.303743 1.497258 2.268180 0.000000 20 O 3.504660 2.507069 2.926252 1.216855 0.000000 21 O 2.356202 2.356206 3.382884 1.409272 2.241654 22 C 1.497253 2.303742 3.379165 2.272748 3.403863 23 O 2.507059 3.504658 4.564822 3.403869 4.446409 21 22 23 21 O 0.000000 22 C 1.409266 0.000000 23 O 2.241657 1.216856 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): 1.1236773 0.6173507 0.5228137 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 443.0796441373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000375 0.000000 0.000172 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) = -0.923092874535E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=2.66D-03 Max=3.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.64D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.74D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.39D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.77D-08 Max=6.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.13D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-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 6 0.000457424 -0.000005087 0.000249094 2 1 0.000037603 -0.000000343 0.000020066 3 6 0.000607425 0.000003108 0.000350399 4 1 0.000062045 -0.000000762 0.000034221 5 6 0.000613357 -0.000002889 0.000354836 6 1 0.000063620 0.000001042 0.000034852 7 6 0.000462633 0.000005167 0.000252450 8 1 0.000038734 0.000000348 0.000020861 9 6 0.000291085 -0.000002838 0.000128398 10 1 0.000021224 0.000000269 -0.000004129 11 1 0.000012575 0.000001399 0.000019619 12 6 0.000304372 0.000001315 0.000137207 13 1 0.000016164 0.000000334 0.000018472 14 1 0.000024041 -0.000001448 -0.000000392 15 1 -0.000064439 -0.000002369 -0.000035600 16 6 -0.000588719 0.000002446 -0.000352559 17 6 -0.000588017 -0.000002029 -0.000352343 18 1 -0.000064260 0.000002385 -0.000035571 19 6 -0.000350158 0.000002785 -0.000186345 20 8 -0.000371646 0.000002149 -0.000182455 21 8 -0.000262061 -0.000000054 -0.000103075 22 6 -0.000350749 -0.000002689 -0.000186274 23 8 -0.000372254 -0.000002241 -0.000181731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613357 RMS 0.000223961 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 = 0.000000012 at pt 47 Maximum DWI gradient std dev = 0.003542759 at pt 95 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 12.94343 # 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 6 0 1.957937 1.409037 0.684586 2 1 0 1.966611 2.510375 0.678584 3 6 0 1.282438 0.721203 1.618435 4 1 0 0.710007 1.225929 2.411623 5 6 0 1.285287 -0.727157 1.616083 6 1 0 0.716052 -1.236700 2.408491 7 6 0 1.962084 -1.409305 0.679011 8 1 0 1.974942 -2.510572 0.669329 9 6 0 2.742700 -0.757743 -0.399184 10 1 0 3.804401 -1.124906 -0.331289 11 1 0 2.345019 -1.121529 -1.387455 12 6 0 2.743688 0.764042 -0.393820 13 1 0 2.352506 1.135136 -1.381910 14 1 0 3.805414 1.129468 -0.316906 15 1 0 -0.351288 1.380843 -2.239261 16 6 0 -0.851412 0.674670 -1.576083 17 6 0 -0.850835 -0.674107 -1.576117 18 1 0 -0.350057 -1.379809 -2.239305 19 6 0 -1.696468 -1.136478 -0.430295 20 8 0 -2.013408 -2.223463 0.015491 21 8 0 -2.201146 -0.000335 0.233407 22 6 0 -1.697376 1.136261 -0.430196 23 8 0 -2.015110 2.222962 0.015723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101388 0.000000 3 C 1.342195 2.133670 0.000000 4 H 2.138577 2.496453 1.100715 0.000000 5 C 2.425587 3.438709 1.448365 2.185950 0.000000 6 H 3.393236 4.312429 2.185947 2.462638 1.100715 7 C 2.818350 3.919682 2.425593 3.393243 1.342194 8 H 3.919676 5.020962 3.438711 4.312434 2.133667 9 C 2.546635 3.527675 2.896624 3.995927 2.487225 10 H 3.295801 4.196735 3.683726 4.756602 3.208800 11 H 3.293471 4.195525 3.682407 4.755714 3.209331 12 C 1.482020 2.191706 2.487219 3.495670 2.896604 13 H 2.121583 2.507155 3.212235 4.134844 3.687147 14 H 2.119981 2.505813 3.205875 4.127435 3.678932 15 H 3.725882 3.893882 4.240991 4.772951 4.688893 16 C 3.679995 4.049023 3.841930 4.317836 4.089073 17 C 4.164069 4.812754 4.086919 4.684916 3.841350 18 H 4.653347 5.386516 4.686305 5.435507 4.238433 19 C 4.591001 5.286521 4.064746 4.410056 3.639515 20 O 5.423497 6.220085 4.701392 5.005671 3.960077 21 O 4.414506 4.885903 3.817628 3.837077 3.820377 22 C 3.831248 4.067233 3.639843 3.725516 4.068889 23 O 4.110346 4.046738 3.962043 3.763067 4.707119 6 7 8 9 10 6 H 0.000000 7 C 2.138572 0.000000 8 H 2.496445 1.101385 0.000000 9 C 3.495675 1.482025 2.191708 0.000000 10 H 4.129987 2.120311 2.503643 1.125446 0.000000 11 H 4.132313 2.121258 2.509335 1.125687 1.801470 12 C 3.995901 2.546626 3.527655 1.521795 2.167290 13 H 4.761379 3.297575 4.200158 2.168177 2.884371 14 H 4.750863 3.291668 4.192037 2.167417 2.254420 15 H 5.439884 4.653270 5.386497 4.187146 5.214296 16 C 4.689041 4.164632 4.814138 4.044075 5.144374 17 C 4.318420 3.679488 4.049648 3.782282 4.839839 18 H 4.770647 3.723363 3.891580 3.652144 4.578757 19 C 3.726796 3.832754 4.071432 4.455404 5.501773 20 O 3.761662 4.111891 4.051773 4.994081 5.930766 21 O 3.843128 4.417719 4.891935 5.041374 6.135971 22 C 4.417434 4.593680 5.290961 4.827265 5.949136 23 O 5.015360 5.426913 6.225275 5.629698 6.722748 11 12 13 14 15 11 H 0.000000 12 C 2.168323 0.000000 13 H 2.256684 1.125636 0.000000 14 H 2.888912 1.125484 1.801446 0.000000 15 H 3.775912 3.655813 2.847091 4.586590 0.000000 16 C 3.671388 3.785562 3.242657 4.845451 1.090233 17 C 3.232532 4.048048 3.684083 5.149674 2.216331 18 H 2.838273 4.192036 3.789977 5.221113 2.760652 19 C 4.153312 4.829937 4.739198 5.951309 3.379167 20 O 4.709395 5.632289 5.682792 6.723936 4.564818 21 O 4.954986 5.042724 4.963294 6.136616 3.382855 22 C 4.728100 4.456784 4.160205 5.503960 2.268147 23 O 5.671442 4.994229 4.713047 5.931683 2.926161 16 17 18 19 20 16 C 0.000000 17 C 1.348778 0.000000 18 H 2.216328 1.090235 0.000000 19 C 2.303738 1.497261 2.268160 0.000000 20 O 3.504642 2.507050 2.926191 1.216845 0.000000 21 O 2.356197 2.356202 3.382866 1.409263 2.241658 22 C 1.497257 2.303737 3.379165 2.272740 3.403859 23 O 2.507039 3.504640 4.564812 3.403866 4.446425 21 22 23 21 O 0.000000 22 C 1.409256 0.000000 23 O 2.241661 1.216847 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): 1.1219631 0.6125844 0.5197590 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 442.5668140354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000386 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000048 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) = -0.924475698546E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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=2.66D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.70D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.73D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.38D-07 Max=4.32D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.73D-08 Max=6.86D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.13D-08 Max=1.10D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-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 6 0.000431458 -0.000004681 0.000230446 2 1 0.000035356 -0.000000316 0.000018483 3 6 0.000567040 0.000002949 0.000320963 4 1 0.000057443 -0.000000668 0.000031141 5 6 0.000573686 -0.000002668 0.000325908 6 1 0.000059222 0.000000989 0.000031838 7 6 0.000437193 0.000004806 0.000234080 8 1 0.000036616 0.000000321 0.000019360 9 6 0.000281673 -0.000002740 0.000122379 10 1 0.000020451 0.000000123 -0.000003347 11 1 0.000012821 0.000001473 0.000018459 12 6 0.000296795 0.000001009 0.000132413 13 1 0.000016878 0.000000521 0.000017156 14 1 0.000023669 -0.000001476 0.000000890 15 1 -0.000060151 -0.000002269 -0.000032537 16 6 -0.000551036 0.000002360 -0.000324240 17 6 -0.000550211 -0.000001897 -0.000323962 18 1 -0.000059943 0.000002285 -0.000032502 19 6 -0.000331606 0.000002638 -0.000173231 20 8 -0.000354975 0.000002038 -0.000170911 21 8 -0.000254071 -0.000000077 -0.000099197 22 6 -0.000332358 -0.000002558 -0.000173239 23 8 -0.000355951 -0.000002163 -0.000170350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573686 RMS 0.000210274 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 = 0.000000012 at pt 14 Maximum DWI gradient std dev = 0.003544016 at pt 95 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 13.20232 # 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 6 0 1.967518 1.409024 0.689600 2 1 0 1.975931 2.510355 0.683373 3 6 0 1.294863 0.721203 1.625493 4 1 0 0.724615 1.225934 2.420230 5 6 0 1.297872 -0.727147 1.623261 6 1 0 0.731094 -1.236685 2.417412 7 6 0 1.971790 -1.409293 0.684130 8 1 0 1.984608 -2.510553 0.674391 9 6 0 2.749040 -0.757746 -0.396491 10 1 0 3.810893 -1.125118 -0.332066 11 1 0 2.348195 -1.121327 -1.383535 12 6 0 2.750397 0.764031 -0.390882 13 1 0 2.357019 1.135404 -1.377964 14 1 0 3.812412 1.129169 -0.316466 15 1 0 -0.366349 1.380877 -2.248658 16 6 0 -0.863486 0.674670 -1.583278 17 6 0 -0.862888 -0.674097 -1.583305 18 1 0 -0.365065 -1.379827 -2.248682 19 6 0 -1.703863 -1.136474 -0.434058 20 8 0 -2.019359 -2.223472 0.012694 21 8 0 -2.205541 -0.000337 0.231907 22 6 0 -1.704791 1.136258 -0.433959 23 8 0 -2.021081 2.222969 0.012934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101380 0.000000 3 C 1.342185 2.133661 0.000000 4 H 2.138553 2.496437 1.100701 0.000000 5 C 2.425567 3.438687 1.448355 2.185935 0.000000 6 H 3.393208 4.312403 2.185932 2.462630 1.100701 7 C 2.818326 3.919651 2.425574 3.393215 1.342183 8 H 3.919644 5.020923 3.438690 4.312409 2.133658 9 C 2.546618 3.527646 2.896608 3.995897 2.487211 10 H 3.296014 4.197006 3.683930 4.756856 3.208887 11 H 3.293248 4.195212 3.682210 4.755446 3.209264 12 C 1.482011 2.191682 2.487204 3.495640 2.896586 13 H 2.121650 2.506956 3.212552 4.135119 3.687578 14 H 2.119934 2.505996 3.205573 4.127149 3.678500 15 H 3.752478 3.919031 4.266596 4.797158 4.712234 16 C 3.704030 4.070594 3.867409 4.342123 4.113204 17 C 4.185295 4.830886 4.110856 4.707290 3.867010 18 H 4.674627 5.404695 4.709450 5.456751 4.264187 19 C 4.606649 5.299896 4.084737 4.430061 3.662038 20 O 5.435846 6.230672 4.717658 5.022353 3.979565 21 O 4.428342 4.898174 3.836083 3.857242 3.839014 22 C 3.850018 4.084640 3.662177 3.749193 4.089060 23 O 4.126658 4.063027 3.981349 3.785235 4.723536 6 7 8 9 10 6 H 0.000000 7 C 2.138548 0.000000 8 H 2.496429 1.101377 0.000000 9 C 3.495645 1.482016 2.191684 0.000000 10 H 4.130040 2.120308 2.503538 1.125452 0.000000 11 H 4.132253 2.121283 2.509423 1.125666 1.801412 12 C 3.995868 2.546609 3.527625 1.521788 2.167254 13 H 4.761860 3.297895 4.200458 2.168176 2.884026 14 H 4.750356 3.291333 4.191688 2.167398 2.254341 15 H 5.461522 4.674740 5.405039 4.208311 5.234757 16 C 4.711845 4.186029 4.832635 4.063327 5.162808 17 C 4.343158 3.703671 4.071609 3.802835 4.859346 18 H 4.795257 3.750087 3.917125 3.676310 4.601839 19 C 3.750992 3.851650 4.089202 4.469138 5.515711 20 O 3.784364 4.128315 4.068416 5.005339 5.942817 21 O 3.863783 4.431677 4.904521 5.051379 6.146599 22 C 4.437873 4.609469 5.304652 4.839965 5.962127 23 O 5.032414 5.439380 6.236129 5.639712 6.733545 11 12 13 14 15 11 H 0.000000 12 C 2.168340 0.000000 13 H 2.256755 1.125609 0.000000 14 H 2.889169 1.125495 1.801384 0.000000 15 H 3.791862 3.680481 2.869686 4.610723 0.000000 16 C 3.685160 3.806566 3.259767 4.865738 1.090232 17 C 3.248227 4.067667 3.699224 5.168663 2.216340 18 H 2.859560 4.213509 3.807135 5.242122 2.760705 19 C 4.161840 4.842956 4.747963 5.964584 3.379168 20 O 4.715899 5.642572 5.689346 6.734843 4.564810 21 O 4.960120 5.053064 4.969763 6.147541 3.382837 22 C 4.735512 4.470918 4.170065 5.518458 2.268126 23 O 5.676708 5.005854 4.720715 5.944287 2.926099 16 17 18 19 20 16 C 0.000000 17 C 1.348767 0.000000 18 H 2.216336 1.090233 0.000000 19 C 2.303733 1.497265 2.268141 0.000000 20 O 3.504625 2.507030 2.926131 1.216836 0.000000 21 O 2.356192 2.356197 3.382849 1.409254 2.241662 22 C 1.497261 2.303732 3.379166 2.272732 3.403856 23 O 2.507019 3.504623 4.564804 3.403863 4.446441 21 22 23 21 O 0.000000 22 C 1.409247 0.000000 23 O 2.241665 1.216838 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): 1.1203333 0.6078375 0.5166840 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 442.0558605777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000397 0.000000 0.000176 Rot= 1.000000 -0.000001 -0.000045 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.925772294681E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=2.66D-03 Max=3.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.76D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.72D-06 Max=2.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.37D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.69D-08 Max=6.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.12D-08 Max=1.10D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-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 6 0.000406803 -0.000004222 0.000212738 2 1 0.000033227 -0.000000288 0.000016984 3 6 0.000527962 0.000002737 0.000292759 4 1 0.000052943 -0.000000565 0.000028208 5 6 0.000535454 -0.000002395 0.000298306 6 1 0.000054958 0.000000931 0.000028984 7 6 0.000413188 0.000004396 0.000216729 8 1 0.000034638 0.000000290 0.000017961 9 6 0.000273024 -0.000002637 0.000116733 10 1 0.000019753 -0.000000041 -0.000002620 11 1 0.000013042 0.000001570 0.000017348 12 6 0.000290314 0.000000676 0.000128225 13 1 0.000017658 0.000000726 0.000015871 14 1 0.000023431 -0.000001519 0.000002209 15 1 -0.000056156 -0.000002176 -0.000029711 16 6 -0.000515845 0.000002286 -0.000298001 17 6 -0.000514886 -0.000001770 -0.000297650 18 1 -0.000055917 0.000002191 -0.000029671 19 6 -0.000313954 0.000002489 -0.000160780 20 8 -0.000338645 0.000001951 -0.000159560 21 8 -0.000246058 -0.000000099 -0.000095008 22 6 -0.000314896 -0.000002420 -0.000160870 23 8 -0.000340035 -0.000002112 -0.000159183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535454 RMS 0.000197327 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 = 0.000000011 at pt 19 Maximum DWI gradient std dev = 0.003529451 at pt 95 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 13.46122 # 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 6 0 1.977156 1.409012 0.694530 2 1 0 1.985276 2.510336 0.688059 3 6 0 1.307191 0.721204 1.632347 4 1 0 0.738965 1.225942 2.428508 5 6 0 1.310394 -0.727136 1.630258 6 1 0 0.745970 -1.236669 2.426070 7 6 0 1.981577 -1.409282 0.689185 8 1 0 1.994369 -2.510534 0.679403 9 6 0 2.755599 -0.757750 -0.393747 10 1 0 3.817566 -1.125386 -0.332701 11 1 0 2.351672 -1.121072 -1.379607 12 6 0 2.757407 0.764018 -0.387839 13 1 0 2.362125 1.135726 -1.374002 14 1 0 3.819706 1.128810 -0.315618 15 1 0 -0.381344 1.380914 -2.257860 16 6 0 -0.875545 0.674672 -1.590336 17 6 0 -0.874921 -0.674086 -1.590354 18 1 0 -0.379997 -1.379843 -2.257858 19 6 0 -1.711332 -1.136470 -0.437779 20 8 0 -2.025413 -2.223481 0.009912 21 8 0 -2.210078 -0.000340 0.230378 22 6 0 -1.712285 1.136255 -0.437684 23 8 0 -2.027165 2.222975 0.010158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101373 0.000000 3 C 1.342175 2.133652 0.000000 4 H 2.138530 2.496421 1.100688 0.000000 5 C 2.425549 3.438667 1.448345 2.185920 0.000000 6 H 3.393181 4.312378 2.185917 2.462623 1.100688 7 C 2.818303 3.919620 2.425556 3.393189 1.342173 8 H 3.919613 5.020886 3.438670 4.312385 2.133649 9 C 2.546602 3.527619 2.896593 3.995870 2.487198 10 H 3.296284 4.197346 3.684195 4.757185 3.209007 11 H 3.292966 4.194831 3.681954 4.755106 3.209164 12 C 1.482002 2.191659 2.487189 3.495610 2.896568 13 H 2.121723 2.506724 3.212919 4.135440 3.688085 14 H 2.119882 2.506215 3.205221 4.126817 3.677991 15 H 3.778878 3.943973 4.291862 4.820908 4.735326 16 C 3.727972 4.092071 3.892581 4.365965 4.137103 17 C 4.206464 4.848962 4.134519 4.729269 3.892398 18 H 4.695793 5.422770 4.732303 5.477610 4.289627 19 C 4.622397 5.313343 4.104614 4.449781 3.684448 20 O 5.448327 6.241357 4.733890 5.038840 3.999022 21 O 4.442369 4.910596 3.854520 3.877163 3.857670 22 C 3.868886 4.102115 3.684362 3.772496 4.109160 23 O 4.143126 4.079437 4.000593 3.807094 4.739956 6 7 8 9 10 6 H 0.000000 7 C 2.138524 0.000000 8 H 2.496412 1.101370 0.000000 9 C 3.495617 1.482008 2.191661 0.000000 10 H 4.130121 2.120308 2.503406 1.125458 0.000000 11 H 4.132168 2.121305 2.509541 1.125646 1.801354 12 C 3.995837 2.546592 3.527595 1.521781 2.167216 13 H 4.762432 3.298276 4.200825 2.168173 2.883616 14 H 4.749757 3.290936 4.191271 2.167380 2.254262 15 H 5.482862 4.696133 5.423550 4.229564 5.255342 16 C 4.734348 4.207402 4.851151 4.082753 5.181424 17 C 4.367545 3.727787 4.093552 3.823552 4.879017 18 H 4.819490 3.776633 3.942535 3.700523 4.624988 19 C 3.774918 3.870665 4.107112 4.483173 5.529908 20 O 3.806859 4.144912 4.085249 5.016910 5.955132 21 O 3.884301 4.445851 4.917324 5.061735 6.157539 22 C 4.458124 4.625387 5.318481 4.852955 5.975391 23 O 5.049361 5.452007 6.247138 5.650018 6.744624 11 12 13 14 15 11 H 0.000000 12 C 2.168360 0.000000 13 H 2.256829 1.125580 0.000000 14 H 2.889492 1.125507 1.801323 0.000000 15 H 3.807970 3.705307 2.892740 4.635157 0.000000 16 C 3.699194 3.827836 3.277481 4.886362 1.090230 17 C 3.264218 4.087542 3.714929 5.187958 2.216350 18 H 2.881025 4.235140 3.824725 5.263377 2.760757 19 C 4.170765 4.856334 4.757357 5.978193 3.379170 20 O 4.722811 5.653205 5.696488 6.746053 4.564802 21 O 4.965648 5.063827 4.976919 6.158846 3.382819 22 C 4.743257 4.485442 4.180611 5.533342 2.268106 23 O 5.682280 5.017877 4.729046 5.957283 2.926038 16 17 18 19 20 16 C 0.000000 17 C 1.348758 0.000000 18 H 2.216345 1.090232 0.000000 19 C 2.303728 1.497268 2.268121 0.000000 20 O 3.504609 2.507012 2.926073 1.216827 0.000000 21 O 2.356187 2.356193 3.382831 1.409246 2.241666 22 C 1.497264 2.303727 3.379168 2.272726 3.403854 23 O 2.507000 3.504606 4.564795 3.403861 4.446457 21 22 23 21 O 0.000000 22 C 1.409238 0.000000 23 O 2.241670 1.216829 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): 1.1187896 0.6031098 0.5135892 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 441.5467614894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000409 0.000000 0.000177 Rot= 1.000000 -0.000001 -0.000043 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.926987567857E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=2.66D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.81D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.72D-06 Max=2.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=4.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.64D-08 Max=6.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.12D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.80D-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 6 0.000383412 -0.000003720 0.000195953 2 1 0.000031205 -0.000000258 0.000015563 3 6 0.000490251 0.000002495 0.000265820 4 1 0.000048550 -0.000000454 0.000025419 5 6 0.000498775 -0.000002088 0.000272097 6 1 0.000050850 0.000000869 0.000026296 7 6 0.000390579 0.000003945 0.000200386 8 1 0.000032799 0.000000257 0.000016662 9 6 0.000265003 -0.000002531 0.000111395 10 1 0.000019105 -0.000000224 -0.000001965 11 1 0.000013221 0.000001698 0.000016293 12 6 0.000284871 0.000000313 0.000124618 13 1 0.000018511 0.000000953 0.000014626 14 1 0.000023312 -0.000001587 0.000003568 15 1 -0.000052447 -0.000002090 -0.000027113 16 6 -0.000483064 0.000002225 -0.000273745 17 6 -0.000481954 -0.000001648 -0.000273315 18 1 -0.000052174 0.000002103 -0.000027068 19 6 -0.000297181 0.000002336 -0.000148984 20 8 -0.000322707 0.000001887 -0.000148479 21 8 -0.000238011 -0.000000120 -0.000090560 22 6 -0.000298342 -0.000002282 -0.000149167 23 8 -0.000324562 -0.000002077 -0.000148301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498775 RMS 0.000185115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 12 Maximum DWI gradient std dev = 0.003504411 at pt 95 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 13.72010 # 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 6 0 1.986849 1.409000 0.699368 2 1 0 1.994640 2.510318 0.692630 3 6 0 1.319392 0.721207 1.638970 4 1 0 0.752999 1.225953 2.436413 5 6 0 1.322831 -0.727123 1.637057 6 1 0 0.760647 -1.236650 2.434438 7 6 0 1.991448 -1.409271 0.694173 8 1 0 2.004238 -2.510516 0.684368 9 6 0 2.762393 -0.757756 -0.390952 10 1 0 3.824434 -1.125727 -0.333197 11 1 0 2.355459 -1.120747 -1.375672 12 6 0 2.764755 0.764004 -0.384674 13 1 0 2.367911 1.136116 -1.370023 14 1 0 3.827334 1.128376 -0.314292 15 1 0 -0.396284 1.380952 -2.266872 16 6 0 -0.887597 0.674675 -1.597259 17 6 0 -0.886942 -0.674074 -1.597265 18 1 0 -0.394858 -1.379856 -2.266837 19 6 0 -1.718876 -1.136467 -0.441453 20 8 0 -2.031566 -2.223490 0.007156 21 8 0 -2.214756 -0.000343 0.228829 22 6 0 -1.719861 1.136252 -0.441365 23 8 0 -2.033360 2.222981 0.007403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101366 0.000000 3 C 1.342166 2.133644 0.000000 4 H 2.138508 2.496407 1.100675 0.000000 5 C 2.425531 3.438647 1.448336 2.185907 0.000000 6 H 3.393155 4.312355 2.185903 2.462616 1.100675 7 C 2.818280 3.919591 2.425539 3.393164 1.342164 8 H 3.919584 5.020850 3.438651 4.312362 2.133641 9 C 2.546585 3.527592 2.896579 3.995843 2.487186 10 H 3.296627 4.197772 3.684541 4.757610 3.209174 11 H 3.292611 4.194365 3.681617 4.754669 3.209018 12 C 1.481994 2.191638 2.487176 3.495582 2.896550 13 H 2.121804 2.506451 3.213344 4.135815 3.688683 14 H 2.119822 2.506477 3.204809 4.126432 3.677387 15 H 3.805087 3.968707 4.316759 4.844148 4.758151 16 C 3.751822 4.113450 3.917416 4.389303 4.160749 17 C 4.227575 4.866979 4.157876 4.750796 3.917492 18 H 4.716844 5.440735 4.754835 5.498035 4.314731 19 C 4.638240 5.326855 4.124341 4.469151 3.706717 20 O 5.460934 6.252132 4.750051 5.055073 4.018417 21 O 4.456584 4.923164 3.872898 3.896768 3.876318 22 C 3.887848 4.119651 3.706362 3.795352 4.129163 23 O 4.159743 4.095959 4.019736 3.828571 4.756354 6 7 8 9 10 6 H 0.000000 7 C 2.138501 0.000000 8 H 2.496397 1.101363 0.000000 9 C 3.495590 1.482000 2.191639 0.000000 10 H 4.130242 2.120313 2.503237 1.125464 0.000000 11 H 4.132045 2.121323 2.509697 1.125626 1.801296 12 C 3.995805 2.546574 3.527566 1.521775 2.167175 13 H 4.763112 3.298731 4.201275 2.168167 2.883123 14 H 4.749046 3.290462 4.190769 2.167365 2.254184 15 H 5.503875 4.717456 5.442044 4.250928 5.276077 16 C 4.756517 4.228758 4.869700 4.102373 5.200244 17 C 4.391545 3.751843 4.115493 3.844455 4.898869 18 H 4.843314 3.803012 3.967829 3.724807 4.648222 19 C 3.798529 3.889803 4.125174 4.497526 5.544377 20 O 3.829100 4.161681 4.102281 5.028808 5.967718 21 O 3.904637 4.460244 4.930355 5.072457 6.168807 22 C 4.478150 4.641439 5.332458 4.866252 5.988945 23 O 5.066164 5.464795 6.258312 5.660629 6.756004 11 12 13 14 15 11 H 0.000000 12 C 2.168383 0.000000 13 H 2.256905 1.125551 0.000000 14 H 2.889896 1.125520 1.801262 0.000000 15 H 3.824241 3.730343 2.916342 4.659969 0.000000 16 C 3.713496 3.849418 3.295891 4.907385 1.090228 17 C 3.280515 4.107716 3.731285 5.207614 2.216360 18 H 2.902680 4.256974 3.842823 5.284938 2.760809 19 C 4.180098 4.870109 4.767463 5.992173 3.379172 20 O 4.730142 5.664217 5.704295 6.757592 4.564796 21 O 4.971579 5.075051 4.984847 6.170563 3.382801 22 C 4.751338 4.500396 4.191931 5.548657 2.268085 23 O 5.688158 5.030332 4.738117 5.970711 2.925979 16 17 18 19 20 16 C 0.000000 17 C 1.348749 0.000000 18 H 2.216354 1.090230 0.000000 19 C 2.303724 1.497272 2.268102 0.000000 20 O 3.504593 2.506995 2.926017 1.216818 0.000000 21 O 2.356183 2.356188 3.382815 1.409239 2.241670 22 C 1.497267 2.303723 3.379169 2.272719 3.403851 23 O 2.506983 3.504591 4.564788 3.403860 4.446472 21 22 23 21 O 0.000000 22 C 1.409230 0.000000 23 O 2.241674 1.216821 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): 1.1173336 0.5984018 0.5104749 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 441.0395357309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000421 0.000000 0.000178 Rot= 1.000000 -0.000001 -0.000040 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.928126386224E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=2.66D-03 Max=3.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.60D-08 Max=6.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.11D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.79D-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 6 0.000361220 -0.000003188 0.000180047 2 1 0.000029278 -0.000000229 0.000014213 3 6 0.000453960 0.000002219 0.000240168 4 1 0.000044276 -0.000000337 0.000022771 5 6 0.000463730 -0.000001748 0.000247327 6 1 0.000046917 0.000000806 0.000023781 7 6 0.000369347 0.000003463 0.000185051 8 1 0.000031099 0.000000222 0.000015464 9 6 0.000257462 -0.000002423 0.000106283 10 1 0.000018483 -0.000000429 -0.000001404 11 1 0.000013339 0.000001865 0.000015301 12 6 0.000280425 -0.000000069 0.000121582 13 1 0.000019445 0.000001199 0.000013437 14 1 0.000023292 -0.000001689 0.000004974 15 1 -0.000049012 -0.000002011 -0.000024726 16 6 -0.000452606 0.000002177 -0.000251378 17 6 -0.000451311 -0.000001530 -0.000250853 18 1 -0.000048700 0.000002021 -0.000024679 19 6 -0.000281269 0.000002194 -0.000137824 20 8 -0.000307200 0.000001837 -0.000137730 21 8 -0.000229930 -0.000000158 -0.000085911 22 6 -0.000282660 -0.000002129 -0.000138121 23 8 -0.000309584 -0.000002065 -0.000137773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463730 RMS 0.000173629 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 = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.003477447 at pt 95 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 13.97899 # 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 6 0 1.996591 1.408988 0.704104 2 1 0 2.004014 2.510300 0.697072 3 6 0 1.331434 0.721212 1.645336 4 1 0 0.766654 1.225968 2.443900 5 6 0 1.335164 -0.727109 1.643637 6 1 0 0.775094 -1.236628 2.442492 7 6 0 2.001407 -1.409261 0.699091 8 1 0 2.014229 -2.510499 0.689290 9 6 0 2.769433 -0.757764 -0.388103 10 1 0 3.831502 -1.126159 -0.333565 11 1 0 2.359552 -1.120335 -1.371734 12 6 0 2.772481 0.763987 -0.381368 13 1 0 2.374472 1.136592 -1.366025 14 1 0 3.835344 1.127846 -0.312411 15 1 0 -0.411179 1.380993 -2.275697 16 6 0 -0.899649 0.674680 -1.604047 17 6 0 -0.898954 -0.674061 -1.604037 18 1 0 -0.409657 -1.379867 -2.275622 19 6 0 -1.726495 -1.136464 -0.445076 20 8 0 -2.037815 -2.223500 0.004433 21 8 0 -2.219575 -0.000347 0.227267 22 6 0 -1.727522 1.136250 -0.444998 23 8 0 -2.039664 2.222985 0.004677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101360 0.000000 3 C 1.342157 2.133637 0.000000 4 H 2.138488 2.496393 1.100663 0.000000 5 C 2.425514 3.438629 1.448327 2.185894 0.000000 6 H 3.393130 4.312332 2.185889 2.462611 1.100662 7 C 2.818258 3.919563 2.425523 3.393141 1.342155 8 H 3.919555 5.020816 3.438632 4.312341 2.133633 9 C 2.546569 3.527565 2.896565 3.995817 2.487175 10 H 3.297063 4.198304 3.684993 4.758162 3.209404 11 H 3.292160 4.193790 3.681173 4.754106 3.208810 12 C 1.481986 2.191617 2.487162 3.495555 2.896531 13 H 2.121893 2.506129 3.213840 4.136254 3.689392 14 H 2.119754 2.506792 3.204324 4.125983 3.676668 15 H 3.831104 3.993226 4.341257 4.866819 4.780690 16 C 3.775577 4.134721 3.941877 4.412070 4.184120 17 C 4.248622 4.884924 4.180891 4.771809 3.942270 18 H 4.737775 5.458582 4.777013 5.517968 4.339480 19 C 4.654171 5.340420 4.143877 4.488102 3.728813 20 O 5.473658 6.262986 4.766102 5.070983 4.037717 21 O 4.470979 4.935866 3.891173 3.915977 3.894927 22 C 3.906897 4.137234 3.728132 3.817682 4.149042 23 O 4.176499 4.112578 4.038736 3.849582 4.772705 6 7 8 9 10 6 H 0.000000 7 C 2.138480 0.000000 8 H 2.496382 1.101356 0.000000 9 C 3.495565 1.481993 2.191618 0.000000 10 H 4.130415 2.120323 2.503020 1.125468 0.000000 11 H 4.131870 2.121335 2.509905 1.125606 1.801239 12 C 3.995773 2.546556 3.527536 1.521768 2.167132 13 H 4.763926 3.299280 4.201829 2.168159 2.882526 14 H 4.748196 3.289890 4.190157 2.167353 2.254108 15 H 5.524536 4.738719 5.460536 4.272421 5.296983 16 C 4.778320 4.250104 4.888297 4.122206 5.219285 17 C 4.415124 3.775846 4.137450 3.865562 4.918913 18 H 4.866699 3.829232 3.993026 3.749181 4.671551 19 C 3.821784 3.909065 4.143401 4.512209 5.559125 20 O 3.851039 4.178618 4.119522 5.041042 5.980575 21 O 3.924749 4.474857 4.943624 5.083558 6.180414 22 C 4.497915 4.657626 5.346596 4.879870 6.002805 23 O 5.082788 5.477744 6.269658 5.671557 6.767700 11 12 13 14 15 11 H 0.000000 12 C 2.168410 0.000000 13 H 2.256984 1.125520 0.000000 14 H 2.890405 1.125534 1.801201 0.000000 15 H 3.840669 3.755645 2.940592 4.685246 0.000000 16 C 3.728061 3.871364 3.315099 4.928879 1.090227 17 C 3.297118 4.128236 3.748390 5.227690 2.216370 18 H 2.924533 4.279055 3.861516 5.306869 2.760860 19 C 4.189837 4.884317 4.778374 6.006559 3.379174 20 O 4.737895 5.675637 5.712849 6.769483 4.564790 21 O 4.977909 5.086773 4.993643 6.182727 3.382784 22 C 4.759747 4.515823 4.204122 5.564453 2.268065 23 O 5.694330 5.043257 4.748017 5.984613 2.925922 16 17 18 19 20 16 C 0.000000 17 C 1.348741 0.000000 18 H 2.216363 1.090229 0.000000 19 C 2.303721 1.497275 2.268084 0.000000 20 O 3.504579 2.506979 2.925964 1.216810 0.000000 21 O 2.356178 2.356184 3.382799 1.409232 2.241673 22 C 1.497270 2.303719 3.379171 2.272714 3.403849 23 O 2.506966 3.504576 4.564781 3.403858 4.446485 21 22 23 21 O 0.000000 22 C 1.409222 0.000000 23 O 2.241678 1.216813 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): 1.1159671 0.5937144 0.5073424 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 440.5342536753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000434 0.000000 0.000179 Rot= 1.000000 -0.000001 -0.000037 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.929193557892E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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=2.66D-03 Max=3.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=8.89D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.70D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.56D-08 Max=6.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.11D-08 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.79D-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 6 0.000340170 -0.000002635 0.000164982 2 1 0.000027438 -0.000000202 0.000012926 3 6 0.000419105 0.000001917 0.000215795 4 1 0.000040131 -0.000000218 0.000020256 5 6 0.000430409 -0.000001375 0.000224046 6 1 0.000043175 0.000000744 0.000021439 7 6 0.000349477 0.000002961 0.000170711 8 1 0.000029534 0.000000188 0.000014364 9 6 0.000250247 -0.000002316 0.000101310 10 1 0.000017853 -0.000000654 -0.000000963 11 1 0.000013372 0.000002085 0.000014388 12 6 0.000276935 -0.000000472 0.000119114 13 1 0.000020483 0.000001466 0.000012326 14 1 0.000023341 -0.000001843 0.000006438 15 1 -0.000045837 -0.000001939 -0.000022542 16 6 -0.000424351 0.000002143 -0.000230794 17 6 -0.000422861 -0.000001416 -0.000230167 18 1 -0.000045482 0.000001944 -0.000022489 19 6 -0.000266167 0.000002039 -0.000127310 20 8 -0.000292157 0.000001807 -0.000127360 21 8 -0.000221820 -0.000000168 -0.000081110 22 6 -0.000267848 -0.000001997 -0.000127718 23 8 -0.000295147 -0.000002059 -0.000127640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430409 RMS 0.000162859 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.003461110 at pt 95 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25889 NET REACTION COORDINATE UP TO THIS POINT = 14.23788 # 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 6 0 2.006377 1.408977 0.708727 2 1 0 2.013383 2.510283 0.701367 3 6 0 1.343282 0.721220 1.651416 4 1 0 0.779862 1.225986 2.450917 5 6 0 1.347372 -0.727093 1.649982 6 1 0 0.789283 -1.236602 2.450212 7 6 0 2.011461 -1.409251 0.703936 8 1 0 2.024361 -2.510482 0.694175 9 6 0 2.776729 -0.757773 -0.385204 10 1 0 3.838772 -1.126707 -0.333831 11 1 0 2.363935 -1.119809 -1.367792 12 6 0 2.780628 0.763966 -0.377898 13 1 0 2.381919 1.137177 -1.362007 14 1 0 3.843783 1.127196 -0.309882 15 1 0 -0.426039 1.381036 -2.284342 16 6 0 -0.911707 0.674687 -1.610702 17 6 0 -0.910964 -0.674046 -1.610672 18 1 0 -0.424400 -1.379874 -2.284216 19 6 0 -1.734187 -1.136461 -0.448641 20 8 0 -2.044152 -2.223509 0.001753 21 8 0 -2.224529 -0.000352 0.225701 22 6 0 -1.735268 1.136248 -0.448577 23 8 0 -2.046075 2.222989 0.001987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101353 0.000000 3 C 1.342150 2.133630 0.000000 4 H 2.138469 2.496381 1.100651 0.000000 5 C 2.425498 3.438611 1.448319 2.185882 0.000000 6 H 3.393107 4.312311 2.185876 2.462606 1.100650 7 C 2.818236 3.919535 2.425508 3.393119 1.342147 8 H 3.919526 5.020782 3.438615 4.312321 2.133625 9 C 2.546553 3.527538 2.896551 3.995792 2.487164 10 H 3.297619 4.198973 3.685582 4.758878 3.209717 11 H 3.291586 4.193075 3.680590 4.753376 3.208518 12 C 1.481978 2.191598 2.487148 3.495529 2.896511 13 H 2.121991 2.505744 3.214421 4.136769 3.690239 14 H 2.119676 2.507173 3.203750 4.125455 3.675802 15 H 3.856928 4.017517 4.365323 4.888856 4.802926 16 C 3.799229 4.155867 3.965924 4.434195 4.207194 17 C 4.269598 4.902783 4.203523 4.792235 3.966706 18 H 4.758579 5.476296 4.798801 5.537349 4.363853 19 C 4.670179 5.354021 4.163175 4.506554 3.750707 20 O 5.486488 6.273901 4.782000 5.086499 4.056890 21 O 4.485542 4.948681 3.909297 3.934698 3.913464 22 C 3.926021 4.154844 3.749625 3.839400 4.168772 23 O 4.193383 4.129270 4.057544 3.870037 4.788982 6 7 8 9 10 6 H 0.000000 7 C 2.138460 0.000000 8 H 2.496368 1.101350 0.000000 9 C 3.495540 1.481986 2.191598 0.000000 10 H 4.130661 2.120343 2.502741 1.125472 0.000000 11 H 4.131625 2.121337 2.510177 1.125588 1.801184 12 C 3.995740 2.546538 3.527505 1.521762 2.167085 13 H 4.764906 3.299947 4.202517 2.168146 2.881794 14 H 4.747171 3.289193 4.189406 2.167345 2.254036 15 H 5.544821 4.759927 5.479045 4.294060 5.318071 16 C 4.799731 4.271447 4.906960 4.142263 5.238556 17 C 4.438253 3.799803 4.159441 3.886883 4.939151 18 H 4.889618 3.855300 4.018149 3.773657 4.694969 19 C 3.844643 3.928451 4.161808 4.527227 5.574149 20 O 3.872634 4.195721 4.136980 5.053614 5.993695 21 O 3.944594 4.489690 4.957145 5.095044 6.192364 22 C 4.517383 4.673952 5.360908 4.893817 6.016980 23 O 5.099199 5.490856 6.281188 5.682807 6.779724 11 12 13 14 15 11 H 0.000000 12 C 2.168441 0.000000 13 H 2.257066 1.125489 0.000000 14 H 2.891048 1.125549 1.801142 0.000000 15 H 3.857233 3.781272 2.965603 4.711084 0.000000 16 C 3.742867 3.893727 3.335224 4.950918 1.090226 17 C 3.314009 4.149152 3.766356 5.248252 2.216381 18 H 2.946571 4.301431 3.880908 5.329239 2.760910 19 C 4.199967 4.898998 4.790198 6.021391 3.379177 20 O 4.746056 5.687499 5.722251 6.781749 4.564785 21 O 4.984618 5.099031 5.003414 6.195371 3.382767 22 C 4.768461 4.531766 4.217296 5.580782 2.268046 23 O 5.700771 5.056691 4.758844 5.999038 2.925868 16 17 18 19 20 16 C 0.000000 17 C 1.348733 0.000000 18 H 2.216373 1.090228 0.000000 19 C 2.303718 1.497278 2.268066 0.000000 20 O 3.504566 2.506964 2.925914 1.216802 0.000000 21 O 2.356174 2.356181 3.382784 1.409226 2.241677 22 C 1.497272 2.303716 3.379173 2.272709 3.403847 23 O 2.506949 3.504563 4.564775 3.403857 4.446498 21 22 23 21 O 0.000000 22 C 1.409215 0.000000 23 O 2.241682 1.216805 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): 1.1146916 0.5890491 0.5041929 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 440.0310494990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000447 0.000000 0.000180 Rot= 1.000000 -0.000002 -0.000034 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.930193812262E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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=2.66D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=8.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=2.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.32D-07 Max=4.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.52D-08 Max=6.77D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.11D-08 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.78D-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 6 0.000320189 -0.000002080 0.000150697 2 1 0.000025673 -0.000000183 0.000011694 3 6 0.000385696 0.000001607 0.000192678 4 1 0.000036120 -0.000000102 0.000017858 5 6 0.000398887 -0.000000987 0.000202267 6 1 0.000039649 0.000000687 0.000019272 7 6 0.000330950 0.000002455 0.000157374 8 1 0.000028111 0.000000157 0.000013368 9 6 0.000243181 -0.000002212 0.000096369 10 1 0.000017171 -0.000000902 -0.000000671 11 1 0.000013296 0.000002375 0.000013570 12 6 0.000274395 -0.000000881 0.000117221 13 1 0.000021653 0.000001745 0.000011334 14 1 0.000023413 -0.000002072 0.000007972 15 1 -0.000042908 -0.000001873 -0.000020542 16 6 -0.000398190 0.000002123 -0.000211890 17 6 -0.000396476 -0.000001300 -0.000211145 18 1 -0.000042503 0.000001874 -0.000020485 19 6 -0.000251869 0.000001902 -0.000117418 20 8 -0.000277594 0.000001786 -0.000117403 21 8 -0.000213693 -0.000000188 -0.000076212 22 6 -0.000253870 -0.000001866 -0.000117953 23 8 -0.000281280 -0.000002064 -0.000117955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398887 RMS 0.000152791 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 = 0.000000010 at pt 20 Maximum DWI gradient std dev = 0.003473181 at pt 95 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25888 NET REACTION COORDINATE UP TO THIS POINT = 14.49676 # 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 6 0 2.016194 1.408965 0.713223 2 1 0 2.022724 2.510266 0.705493 3 6 0 1.354895 0.721230 1.657178 4 1 0 0.792543 1.226008 2.457407 5 6 0 1.359435 -0.727074 1.656074 6 1 0 0.803191 -1.236570 2.457580 7 6 0 2.021613 -1.409241 0.708706 8 1 0 2.034656 -2.510465 0.699035 9 6 0 2.784279 -0.757785 -0.382261 10 1 0 3.846233 -1.127404 -0.334041 11 1 0 2.368568 -1.119138 -1.363852 12 6 0 2.789243 0.763942 -0.374240 13 1 0 2.390382 1.137900 -1.357966 14 1 0 3.852706 1.126390 -0.306593 15 1 0 -0.440874 1.381082 -2.292809 16 6 0 -0.923776 0.674696 -1.617224 17 6 0 -0.922972 -0.674030 -1.617169 18 1 0 -0.439091 -1.379877 -2.292621 19 6 0 -1.741949 -1.136458 -0.452143 20 8 0 -2.050572 -2.223518 -0.000876 21 8 0 -2.229615 -0.000358 0.224141 22 6 0 -1.743098 1.136246 -0.452099 23 8 0 -2.052591 2.222991 -0.000659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101347 0.000000 3 C 1.342143 2.133623 0.000000 4 H 2.138451 2.496370 1.100640 0.000000 5 C 2.425482 3.438593 1.448312 2.185871 0.000000 6 H 3.393084 4.312291 2.185864 2.462602 1.100639 7 C 2.818215 3.919509 2.425494 3.393097 1.342139 8 H 3.919499 5.020749 3.438599 4.312302 2.133619 9 C 2.546536 3.527510 2.896538 3.995768 2.487153 10 H 3.298329 4.199817 3.686349 4.759806 3.210138 11 H 3.290853 4.192180 3.679824 4.752429 3.208117 12 C 1.481970 2.191580 2.487135 3.495503 2.896490 13 H 2.122102 2.505279 3.215111 4.137381 3.691262 14 H 2.119587 2.507641 3.203063 4.124829 3.674750 15 H 3.882549 4.041558 4.388916 4.910185 4.824843 16 C 3.822768 4.176864 3.989512 4.455593 4.229951 17 C 4.290489 4.920531 4.225728 4.811996 3.990779 18 H 4.779243 5.493854 4.820160 5.556107 4.387828 19 C 4.686245 5.367633 4.182186 4.524420 3.772367 20 O 5.499405 6.284855 4.797695 5.101537 4.075901 21 O 4.500254 4.961584 3.927212 3.952833 3.931899 22 C 3.945203 4.172453 3.770788 3.860408 4.188324 23 O 4.210377 4.146006 4.076109 3.889839 4.805160 6 7 8 9 10 6 H 0.000000 7 C 2.138440 0.000000 8 H 2.496356 1.101343 0.000000 9 C 3.495517 1.481980 2.191580 0.000000 10 H 4.131001 2.120375 2.502382 1.125474 0.000000 11 H 4.131287 2.121328 2.510535 1.125572 1.801131 12 C 3.995705 2.546518 3.527472 1.521756 2.167034 13 H 4.766096 3.300765 4.203375 2.168127 2.880890 14 H 4.745922 3.288337 4.188473 2.167343 2.253971 15 H 5.564710 4.781092 5.497591 4.315849 5.339341 16 C 4.820724 4.292792 4.925710 4.162547 5.258052 17 C 4.460905 3.823717 4.181490 3.908417 4.959566 18 H 4.912047 3.881223 4.043223 3.798235 4.718451 19 C 3.867072 3.947959 4.180412 4.542578 5.589437 20 O 3.893845 4.212985 4.154671 5.066518 6.007060 21 O 3.964138 4.504741 4.970932 5.106912 6.204654 22 C 4.536527 4.690418 5.375410 4.908092 6.031473 23 O 5.115368 5.504130 6.292913 5.694378 6.792085 11 12 13 14 15 11 H 0.000000 12 C 2.168476 0.000000 13 H 2.257151 1.125456 0.000000 14 H 2.891861 1.125566 1.801085 0.000000 15 H 3.873890 3.807285 2.991501 4.737589 0.000000 16 C 3.757867 3.916565 3.356399 4.973586 1.090225 17 C 3.331145 4.170513 3.785313 5.269367 2.216392 18 H 2.968762 4.324151 3.901115 5.352121 2.760959 19 C 4.210446 4.914193 4.803059 6.036707 3.379180 20 O 4.754593 5.699835 5.732616 6.794412 4.564781 21 O 4.991661 5.111864 5.014286 6.208532 3.382752 22 C 4.777431 4.548273 4.231578 5.597704 2.268027 23 O 5.707431 5.070674 4.770714 6.014038 2.925815 16 17 18 19 20 16 C 0.000000 17 C 1.348726 0.000000 18 H 2.216382 1.090228 0.000000 19 C 2.303715 1.497280 2.268050 0.000000 20 O 3.504554 2.506950 2.925866 1.216794 0.000000 21 O 2.356170 2.356177 3.382770 1.409221 2.241680 22 C 1.497275 2.303713 3.379176 2.272705 3.403845 23 O 2.506935 3.504550 4.564770 3.403856 4.446509 21 22 23 21 O 0.000000 22 C 1.409208 0.000000 23 O 2.241685 1.216798 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): 1.1135088 0.5844081 0.5010287 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 439.5301360392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000461 0.000000 0.000180 Rot= 1.000000 -0.000002 -0.000031 0.000002 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) = -0.931131784220E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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=2.66D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=8.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=2.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.31D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.49D-08 Max=6.80D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.10D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=2.16D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000301203 -0.000001547 0.000137124 2 1 0.000023968 -0.000000175 0.000010503 3 6 0.000353722 0.000001298 0.000170771 4 1 0.000032249 0.000000001 0.000015555 5 6 0.000369254 -0.000000585 0.000182027 6 1 0.000036358 0.000000637 0.000017280 7 6 0.000313756 0.000001959 0.000145038 8 1 0.000026825 0.000000133 0.000012474 9 6 0.000236074 -0.000002100 0.000091337 10 1 0.000016384 -0.000001169 -0.000000566 11 1 0.000013086 0.000002759 0.000012879 12 6 0.000272813 -0.000001280 0.000115924 13 1 0.000023000 0.000002028 0.000010522 14 1 0.000023445 -0.000002412 0.000009597 15 1 -0.000040209 -0.000001815 -0.000018714 16 6 -0.000374002 0.000002118 -0.000194558 17 6 -0.000372024 -0.000001183 -0.000193680 18 1 -0.000039751 0.000001807 -0.000018656 19 6 -0.000238331 0.000001776 -0.000108130 20 8 -0.000263525 0.000001772 -0.000107892 21 8 -0.000205581 -0.000000206 -0.000071278 22 6 -0.000240700 -0.000001741 -0.000108811 23 8 -0.000268017 -0.000002075 -0.000108746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374002 RMS 0.000143407 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 = 0.000000009 at pt 10 Maximum DWI gradient std dev = 0.003532523 at pt 143 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25888 NET REACTION COORDINATE UP TO THIS POINT = 14.75564 # 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 6 0 2.026028 1.408954 0.717576 2 1 0 2.032005 2.510249 0.709422 3 6 0 1.366229 0.721243 1.662589 4 1 0 0.804610 1.226035 2.463309 5 6 0 1.371336 -0.727052 1.661899 6 1 0 0.816806 -1.236533 2.464586 7 6 0 2.031869 -1.409232 0.713402 8 1 0 2.045138 -2.510448 0.703883 9 6 0 2.792073 -0.757798 -0.379287 10 1 0 3.853864 -1.128291 -0.334264 11 1 0 2.373380 -1.118278 -1.359916 12 6 0 2.798376 0.763912 -0.370364 13 1 0 2.400011 1.138800 -1.353898 14 1 0 3.862171 1.125385 -0.302412 15 1 0 -0.455689 1.381132 -2.301102 16 6 0 -0.935858 0.674709 -1.623611 17 6 0 -0.934981 -0.674011 -1.623526 18 1 0 -0.453731 -1.379874 -2.300836 19 6 0 -1.749775 -1.136456 -0.455574 20 8 0 -2.057063 -2.223527 -0.003444 21 8 0 -2.234825 -0.000365 0.222595 22 6 0 -1.751009 1.136245 -0.455556 23 8 0 -2.059206 2.222992 -0.003253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101341 0.000000 3 C 1.342137 2.133618 0.000000 4 H 2.138436 2.496362 1.100629 0.000000 5 C 2.425467 3.438577 1.448305 2.185861 0.000000 6 H 3.393061 4.312271 2.185853 2.462598 1.100628 7 C 2.818195 3.919483 2.425481 3.393078 1.342132 8 H 3.919473 5.020717 3.438584 4.312284 2.133613 9 C 2.546517 3.527481 2.896524 3.995742 2.487143 10 H 3.299236 4.200883 3.687346 4.761010 3.210701 11 H 3.289913 4.191050 3.678821 4.751199 3.207571 12 C 1.481963 2.191564 2.487120 3.495478 2.896465 13 H 2.122227 2.504713 3.215937 4.138113 3.692507 14 H 2.119483 2.508219 3.202232 4.124079 3.673459 15 H 3.907954 4.065314 4.411993 4.930722 4.846425 16 C 3.846172 4.197674 4.012591 4.476172 4.252371 17 C 4.311273 4.938134 4.247453 4.831001 4.014465 18 H 4.799747 5.511224 4.841042 5.574161 4.411385 19 C 4.702349 5.381221 4.200850 4.541600 3.793763 20 O 5.512388 6.295815 4.813135 5.116007 4.094719 21 O 4.515092 4.974538 3.944856 3.970267 3.950199 22 C 3.964419 4.190019 3.791562 3.880597 4.207676 23 O 4.227457 4.162744 4.094373 3.908874 4.821215 6 7 8 9 10 6 H 0.000000 7 C 2.138422 0.000000 8 H 2.496344 1.101337 0.000000 9 C 3.495495 1.481974 2.191564 0.000000 10 H 4.131464 2.120424 2.501919 1.125474 0.000000 11 H 4.130826 2.121304 2.511005 1.125558 1.801081 12 C 3.995666 2.546496 3.527437 1.521750 2.166977 13 H 4.767553 3.301776 4.204451 2.168101 2.879764 14 H 4.744385 3.287274 4.187305 2.167349 2.253916 15 H 5.584191 4.802219 5.516200 4.337781 5.360774 16 C 4.841284 4.314145 4.944572 4.183048 5.277751 17 C 4.483062 3.847594 4.203623 3.930150 4.980121 18 H 4.933970 3.907006 4.068277 3.822900 4.741948 19 C 3.889047 3.967586 4.199233 4.558243 5.604958 20 O 3.914646 4.230403 4.172612 5.079738 6.020635 21 O 3.983351 4.520008 4.985001 5.119147 6.217269 22 C 4.555324 4.707025 5.390121 4.922683 6.046275 23 O 5.131275 5.517567 6.304850 5.706261 6.804782 11 12 13 14 15 11 H 0.000000 12 C 2.168519 0.000000 13 H 2.257243 1.125421 0.000000 14 H 2.892894 1.125584 1.801031 0.000000 15 H 3.890567 3.833751 3.018434 4.764880 0.000000 16 C 3.772982 3.939936 3.378779 4.996975 1.090224 17 C 3.348450 4.192374 3.805411 5.291110 2.216403 18 H 2.991040 4.347268 3.922276 5.375596 2.761006 19 C 4.221205 4.929943 4.817105 6.052547 3.379184 20 O 4.763446 5.712680 5.744082 6.807491 4.564778 21 O 4.998962 5.125313 5.026404 6.222243 3.382737 22 C 4.786578 4.565392 4.247116 5.615280 2.268009 23 O 5.714231 5.085253 4.783757 6.029673 2.925766 16 17 18 19 20 16 C 0.000000 17 C 1.348720 0.000000 18 H 2.216392 1.090227 0.000000 19 C 2.303713 1.497283 2.268034 0.000000 20 O 3.504542 2.506937 2.925823 1.216787 0.000000 21 O 2.356166 2.356174 3.382758 1.409216 2.241683 22 C 1.497277 2.303710 3.379178 2.272702 3.403842 23 O 2.506921 3.504538 4.564765 3.403855 4.446519 21 22 23 21 O 0.000000 22 C 1.409202 0.000000 23 O 2.241688 1.216792 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): 1.1124203 0.5797945 0.4978523 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 439.0318241099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000474 0.000001 0.000180 Rot= 1.000000 -0.000002 -0.000027 0.000002 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) = -0.932012006936E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=8.98D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.29D-07 Max=4.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.45D-08 Max=6.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.10D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=2.16D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283131 -0.000001059 0.000124168 2 1 0.000022310 -0.000000187 0.000009340 3 6 0.000323148 0.000000997 0.000150004 4 1 0.000028526 0.000000082 0.000013316 5 6 0.000341585 -0.000000172 0.000163342 6 1 0.000033330 0.000000600 0.000015464 7 6 0.000297902 0.000001495 0.000133714 8 1 0.000025690 0.000000120 0.000011690 9 6 0.000228707 -0.000001968 0.000086056 10 1 0.000015417 -0.000001449 -0.000000693 11 1 0.000012715 0.000003273 0.000012358 12 6 0.000272233 -0.000001650 0.000115248 13 1 0.000024594 0.000002291 0.000009987 14 1 0.000023336 -0.000002914 0.000011336 15 1 -0.000037724 -0.000001762 -0.000017046 16 6 -0.000351651 0.000002127 -0.000178689 17 6 -0.000349370 -0.000001056 -0.000177656 18 1 -0.000037205 0.000001744 -0.000016987 19 6 -0.000225509 0.000001655 -0.000099424 20 8 -0.000249955 0.000001768 -0.000098849 21 8 -0.000197521 -0.000000221 -0.000066363 22 6 -0.000228312 -0.000001622 -0.000100279 23 8 -0.000255378 -0.000002092 -0.000100037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351651 RMS 0.000134688 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 = 0.000000008 at pt 22 Maximum DWI gradient std dev = 0.003666270 at pt 143 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25888 NET REACTION COORDINATE UP TO THIS POINT = 15.01452 # 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 6 0 2.035857 1.408942 0.721766 2 1 0 2.041183 2.510231 0.713117 3 6 0 1.377235 0.721260 1.667613 4 1 0 0.815966 1.226067 2.468555 5 6 0 1.383062 -0.727027 1.667447 6 1 0 0.830124 -1.236487 2.471230 7 6 0 2.042234 -1.409224 0.718025 8 1 0 2.055842 -2.510431 0.708741 9 6 0 2.800087 -0.757814 -0.376304 10 1 0 3.861622 -1.129421 -0.334608 11 1 0 2.378262 -1.117172 -1.355989 12 6 0 2.808084 0.763875 -0.366236 13 1 0 2.410987 1.139926 -1.349797 14 1 0 3.872246 1.124121 -0.297178 15 1 0 -0.470488 1.381186 -2.309221 16 6 0 -0.947954 0.674725 -1.629864 17 6 0 -0.946987 -0.673988 -1.629740 18 1 0 -0.468315 -1.379865 -2.308861 19 6 0 -1.757658 -1.136454 -0.458927 20 8 0 -2.063616 -2.223536 -0.005941 21 8 0 -2.240150 -0.000374 0.221075 22 6 0 -1.758999 1.136245 -0.458944 23 8 0 -2.065918 2.222991 -0.005789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101335 0.000000 3 C 1.342131 2.133614 0.000000 4 H 2.138422 2.496357 1.100619 0.000000 5 C 2.425452 3.438562 1.448298 2.185852 0.000000 6 H 3.393039 4.312253 2.185841 2.462596 1.100617 7 C 2.818176 3.919458 2.425469 3.393059 1.342126 8 H 3.919446 5.020686 3.438571 4.312268 2.133608 9 C 2.546495 3.527448 2.896508 3.995715 2.487132 10 H 3.300398 4.202236 3.688642 4.762569 3.211448 11 H 3.288702 4.189614 3.677506 4.749597 3.206837 12 C 1.481956 2.191551 2.487104 3.495453 2.896436 13 H 2.122373 2.504017 3.216938 4.139001 3.694037 14 H 2.119362 2.508941 3.201215 4.123168 3.671857 15 H 3.933118 4.088736 4.434500 4.950370 4.867659 16 C 3.869414 4.218244 4.035099 4.495823 4.274437 17 C 4.331921 4.955541 4.268637 4.849147 4.037745 18 H 4.820064 5.528361 4.861391 5.591418 4.434503 19 C 4.718457 5.394737 4.219102 4.557981 3.814868 20 O 5.525408 6.306740 4.828257 5.129803 4.113315 21 O 4.530023 4.987490 3.962160 3.986875 3.968336 22 C 3.983638 4.207488 3.811879 3.899841 4.226804 23 O 4.244593 4.179427 4.112271 3.927020 4.837126 6 7 8 9 10 6 H 0.000000 7 C 2.138405 0.000000 8 H 2.496335 1.101331 0.000000 9 C 3.495473 1.481969 2.191549 0.000000 10 H 4.132090 2.120494 2.501321 1.125472 0.000000 11 H 4.130203 2.121260 2.511620 1.125548 1.801035 12 C 3.995621 2.546470 3.527397 1.521744 2.166913 13 H 4.769352 3.303035 4.205808 2.168066 2.878348 14 H 4.742474 3.285942 4.185829 2.167364 2.253877 15 H 5.603260 4.823317 5.534901 4.359834 5.382325 16 C 4.861406 4.335511 4.963576 4.203736 5.297608 17 C 4.504718 3.871436 4.225872 3.952049 5.000750 18 H 4.955378 3.932653 4.093344 3.847619 4.765370 19 C 3.910555 3.987330 4.218299 4.574192 5.620659 20 O 3.935019 4.247969 4.190825 5.093242 6.034364 21 O 4.002219 4.535487 4.999376 5.131722 6.230181 22 C 4.573766 4.723774 5.405067 4.937565 6.061359 23 O 5.146908 5.531167 6.317020 5.718433 6.817808 11 12 13 14 15 11 H 0.000000 12 C 2.168570 0.000000 13 H 2.257344 1.125386 0.000000 14 H 2.894212 1.125605 1.800982 0.000000 15 H 3.907150 3.860738 3.046572 4.793093 0.000000 16 C 3.788088 3.963902 3.402548 5.021189 1.090224 17 C 3.365803 4.214789 3.826832 5.313560 2.216414 18 H 3.013299 4.370835 3.944557 5.399748 2.761052 19 C 4.232130 4.946295 4.832511 6.068952 3.379188 20 O 4.772520 5.726071 5.756813 6.821003 4.564776 21 O 5.006406 5.139424 5.039941 6.236543 3.382723 22 C 4.795779 4.583176 4.264085 5.633581 2.267991 23 O 5.721054 5.100474 4.798131 6.046008 2.925719 16 17 18 19 20 16 C 0.000000 17 C 1.348714 0.000000 18 H 2.216401 1.090227 0.000000 19 C 2.303711 1.497286 2.268019 0.000000 20 O 3.504532 2.506926 2.925783 1.216780 0.000000 21 O 2.356163 2.356171 3.382746 1.409212 2.241685 22 C 1.497280 2.303707 3.379181 2.272699 3.403840 23 O 2.506908 3.504527 4.564761 3.403855 4.446528 21 22 23 21 O 0.000000 22 C 1.409196 0.000000 23 O 2.241690 1.216785 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): 1.1114277 0.5752124 0.4946675 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 438.5365503681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000487 0.000001 0.000179 Rot= 1.000000 -0.000003 -0.000023 0.000003 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) = -0.932838914607E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.67D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.28D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.42D-08 Max=6.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.10D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.76D-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 6 0.000265883 -0.000000651 0.000111698 2 1 0.000020681 -0.000000231 0.000008187 3 6 0.000293913 0.000000722 0.000130292 4 1 0.000024956 0.000000122 0.000011094 5 6 0.000315994 0.000000244 0.000146247 6 1 0.000030594 0.000000582 0.000013828 7 6 0.000283399 0.000001083 0.000123411 8 1 0.000024713 0.000000130 0.000011026 9 6 0.000220841 -0.000001787 0.000080320 10 1 0.000014159 -0.000001724 -0.000001112 11 1 0.000012157 0.000003971 0.000012079 12 6 0.000272752 -0.000001964 0.000115233 13 1 0.000026535 0.000002495 0.000009881 14 1 0.000022929 -0.000003653 0.000013221 15 1 -0.000035433 -0.000001714 -0.000015523 16 6 -0.000330996 0.000002155 -0.000164170 17 6 -0.000328368 -0.000000924 -0.000162963 18 1 -0.000034848 0.000001684 -0.000015466 19 6 -0.000213371 0.000001549 -0.000091286 20 8 -0.000236883 0.000001768 -0.000090280 21 8 -0.000189551 -0.000000242 -0.000061523 22 6 -0.000216670 -0.000001507 -0.000092333 23 8 -0.000243387 -0.000002108 -0.000091860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330996 RMS 0.000126618 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 = 0.000000008 at pt 24 Maximum DWI gradient std dev = 0.003937550 at pt 191 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 15.27340 # 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 6 0 2.045651 1.408931 0.725770 2 1 0 2.050198 2.510212 0.716530 3 6 0 1.387857 0.721280 1.672210 4 1 0 0.826496 1.226105 2.473064 5 6 0 1.394604 -0.726997 1.672713 6 1 0 0.843160 -1.236430 2.477525 7 6 0 2.052718 -1.409217 0.722582 8 1 0 2.066812 -2.510414 0.713638 9 6 0 2.808277 -0.757832 -0.373342 10 1 0 3.869441 -1.130863 -0.335227 11 1 0 2.383048 -1.115744 -1.352078 12 6 0 2.818426 0.763828 -0.361814 13 1 0 2.423528 1.141346 -1.345656 14 1 0 3.883003 1.122518 -0.290690 15 1 0 -0.485269 1.381247 -2.317166 16 6 0 -0.960059 0.674746 -1.635978 17 6 0 -0.958981 -0.673962 -1.635806 18 1 0 -0.482834 -1.379848 -2.316690 19 6 0 -1.765586 -1.136451 -0.462194 20 8 0 -2.070215 -2.223545 -0.008359 21 8 0 -2.245580 -0.000384 0.219588 22 6 0 -1.767060 1.136245 -0.462256 23 8 0 -2.072718 2.222989 -0.008260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101329 0.000000 3 C 1.342127 2.133611 0.000000 4 H 2.138411 2.496355 1.100610 0.000000 5 C 2.425438 3.438548 1.448293 2.185844 0.000000 6 H 3.393017 4.312235 2.185831 2.462595 1.100607 7 C 2.818158 3.919434 2.425459 3.393041 1.342120 8 H 3.919421 5.020654 3.438559 4.312254 2.133604 9 C 2.546469 3.527409 2.896489 3.995684 2.487119 10 H 3.301890 4.203958 3.690325 4.764589 3.212436 11 H 3.287136 4.187777 3.675782 4.747506 3.205855 12 C 1.481951 2.191542 2.487085 3.495428 2.896399 13 H 2.122545 2.503154 3.218164 4.140087 3.695936 14 H 2.119219 2.509853 3.199957 4.122051 3.669849 15 H 3.958002 4.111747 4.456375 4.969014 4.888533 16 C 3.892450 4.238499 4.056966 4.514421 4.296133 17 C 4.352389 4.972686 4.289209 4.866312 4.060601 18 H 4.840153 5.545199 4.881141 5.607769 4.457165 19 C 4.734527 5.408118 4.236867 4.573434 3.835659 20 O 5.538427 6.317572 4.842991 5.142808 4.131662 21 O 4.545003 5.000375 3.979042 4.002510 3.986287 22 C 4.002815 4.224782 3.831663 3.917999 4.245691 23 O 4.261743 4.195981 4.129732 3.944133 4.852877 6 7 8 9 10 6 H 0.000000 7 C 2.138390 0.000000 8 H 2.496329 1.101324 0.000000 9 C 3.495452 1.481964 2.191538 0.000000 10 H 4.132928 2.120595 2.500550 1.125466 0.000000 11 H 4.129368 2.121192 2.512428 1.125541 1.800993 12 C 3.995567 2.546438 3.527348 1.521738 2.166840 13 H 4.771592 3.304614 4.207527 2.168018 2.876554 14 H 4.740074 3.284257 4.183949 2.167392 2.253862 15 H 5.621923 4.844391 5.553730 4.381958 5.403913 16 C 4.881096 4.356894 4.982759 4.224557 5.317541 17 C 4.525879 3.895244 4.248278 3.974051 5.021347 18 H 4.976276 3.958163 4.118465 3.872326 4.788578 19 C 3.931602 4.007186 4.237643 4.590366 5.636459 20 O 3.954968 4.265675 4.209342 5.106976 6.048165 21 O 4.020747 4.551173 5.014086 5.144586 6.243339 22 C 4.591857 4.740667 5.420279 4.952690 6.076681 23 O 5.162272 5.544932 6.329451 5.730854 6.831141 11 12 13 14 15 11 H 0.000000 12 C 2.168632 0.000000 13 H 2.257461 1.125348 0.000000 14 H 2.895898 1.125630 1.800938 0.000000 15 H 3.923468 3.888316 3.076114 4.822380 0.000000 16 C 3.803001 3.988530 3.427924 5.046340 1.090223 17 C 3.383021 4.237818 3.849791 5.336805 2.216425 18 H 3.035376 4.394906 3.968155 5.424670 2.761096 19 C 4.243051 4.963295 4.849488 6.085960 3.379192 20 O 4.781668 5.740047 5.771011 6.834958 4.564775 21 O 5.013817 5.154241 5.055107 6.251466 3.382709 22 C 4.804855 4.601681 4.282692 5.652684 2.267974 23 O 5.727725 5.116389 4.814022 6.063120 2.925675 16 17 18 19 20 16 C 0.000000 17 C 1.348709 0.000000 18 H 2.216409 1.090226 0.000000 19 C 2.303710 1.497288 2.268005 0.000000 20 O 3.504523 2.506917 2.925747 1.216773 0.000000 21 O 2.356160 2.356168 3.382735 1.409209 2.241686 22 C 1.497282 2.303705 3.379183 2.272696 3.403838 23 O 2.506897 3.504517 4.564757 3.403854 4.446535 21 22 23 21 O 0.000000 22 C 1.409191 0.000000 23 O 2.241692 1.216780 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): 1.1105326 0.5706672 0.4914789 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 438.0449195791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000500 0.000001 0.000179 Rot= 1.000000 -0.000004 -0.000019 0.000004 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) = -0.933616866545E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.67D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.38D-08 Max=6.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.76D-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 6 0.000249392 -0.000000353 0.000099541 2 1 0.000019059 -0.000000325 0.000007019 3 6 0.000265927 0.000000473 0.000111521 4 1 0.000021554 0.000000094 0.000008834 5 6 0.000292594 0.000000679 0.000130785 6 1 0.000028180 0.000000588 0.000012376 7 6 0.000270299 0.000000742 0.000114142 8 1 0.000023909 0.000000177 0.000010489 9 6 0.000212210 -0.000001514 0.000073865 10 1 0.000012441 -0.000001957 -0.000001898 11 1 0.000011401 0.000004936 0.000012161 12 6 0.000274524 -0.000002179 0.000115914 13 1 0.000028972 0.000002565 0.000010443 14 1 0.000021979 -0.000004747 0.000015286 15 1 -0.000033316 -0.000001669 -0.000014133 16 6 -0.000311887 0.000002196 -0.000150892 17 6 -0.000308868 -0.000000779 -0.000149486 18 1 -0.000032663 0.000001623 -0.000014083 19 6 -0.000201863 0.000001440 -0.000083698 20 8 -0.000224310 0.000001781 -0.000082196 21 8 -0.000181721 -0.000000252 -0.000056805 22 6 -0.000205748 -0.000001398 -0.000084964 23 8 -0.000232065 -0.000002123 -0.000084221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311887 RMS 0.000119180 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 = 0.000000007 at pt 26 Maximum DWI gradient std dev = 0.004723698 at pt 51 Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25887 NET REACTION COORDINATE UP TO THIS POINT = 15.53227 # 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 6 0 2.055368 1.408918 0.729558 2 1 0 2.058968 2.510190 0.719602 3 6 0 1.398028 0.721305 1.676336 4 1 0 0.836069 1.226147 2.476748 5 6 0 1.405960 -0.726962 1.677699 6 1 0 0.855953 -1.236361 2.483501 7 6 0 2.063329 -1.409210 0.727079 8 1 0 2.078103 -2.510396 0.718614 9 6 0 2.816574 -0.757851 -0.370448 10 1 0 3.877221 -1.132707 -0.336339 11 1 0 2.387504 -1.113893 -1.348188 12 6 0 2.829470 0.763768 -0.357048 13 1 0 2.437896 1.143141 -1.341459 14 1 0 3.894525 1.120474 -0.282702 15 1 0 -0.500020 1.381315 -2.324931 16 6 0 -0.972161 0.674773 -1.641947 17 6 0 -0.970948 -0.673930 -1.641717 18 1 0 -0.497267 -1.379821 -2.324314 19 6 0 -1.773542 -1.136449 -0.465366 20 8 0 -2.076842 -2.223554 -0.010687 21 8 0 -2.251101 -0.000396 0.218144 22 6 0 -1.775182 1.136246 -0.465486 23 8 0 -2.079599 2.222985 -0.010659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101323 0.000000 3 C 1.342124 2.133610 0.000000 4 H 2.138403 2.496360 1.100601 0.000000 5 C 2.425424 3.438535 1.448289 2.185838 0.000000 6 H 3.392995 4.312219 2.185822 2.462597 1.100597 7 C 2.818140 3.919410 2.425450 3.393025 1.342116 8 H 3.919395 5.020623 3.438549 4.312243 2.133602 9 C 2.546435 3.527360 2.896462 3.995644 2.487104 10 H 3.303806 4.206156 3.692508 4.767206 3.213737 11 H 3.285105 4.185411 3.673520 4.744773 3.204548 12 C 1.481946 2.191538 2.487062 3.495403 2.896351 13 H 2.122752 2.502076 3.219683 4.141431 3.698309 14 H 2.119048 2.511014 3.198384 4.120665 3.667307 15 H 3.982547 4.134243 4.477537 4.986516 4.909037 16 C 3.915219 4.258334 4.078107 4.531816 4.317449 17 C 4.372618 4.989473 4.309083 4.882351 4.083017 18 H 4.859953 5.561649 4.900211 5.623082 4.479353 19 C 4.750504 5.421278 4.254056 4.587806 3.856117 20 O 5.551394 6.328237 4.857258 5.154883 4.149740 21 O 4.559977 5.013102 3.995412 4.017004 4.004035 22 C 4.021890 4.241800 3.850823 3.934903 4.264323 23 O 4.278853 4.212304 4.146672 3.960051 4.868456 6 7 8 9 10 6 H 0.000000 7 C 2.138377 0.000000 8 H 2.496326 1.101318 0.000000 9 C 3.495430 1.481962 2.191532 0.000000 10 H 4.134042 2.120734 2.499556 1.125457 0.000000 11 H 4.128255 2.121092 2.513488 1.125541 1.800958 12 C 3.995498 2.546396 3.527286 1.521732 2.166755 13 H 4.774401 3.306607 4.209714 2.167955 2.874266 14 H 4.737032 3.282108 4.181535 2.167436 2.253885 15 H 5.640205 4.865445 5.572728 4.404070 5.425407 16 C 4.900383 4.378295 5.002166 4.245425 5.337424 17 C 4.546572 3.919013 4.270887 3.996059 5.041748 18 H 4.996686 3.983530 4.143687 3.896919 4.811367 19 C 3.952220 4.027146 4.257312 4.606681 5.652237 20 O 3.974520 4.283511 4.228206 5.120862 6.061919 21 O 4.038965 4.567064 5.029172 5.157664 6.256668 22 C 4.609627 4.757702 5.435798 4.967983 6.092166 23 O 5.177391 5.558863 6.342178 5.743460 6.844738 11 12 13 14 15 11 H 0.000000 12 C 2.168709 0.000000 13 H 2.257607 1.125309 0.000000 14 H 2.898063 1.125659 1.800902 0.000000 15 H 3.939274 3.916559 3.107298 4.852913 0.000000 16 C 3.817456 4.013886 3.455163 5.072556 1.090223 17 C 3.399842 4.261516 3.874548 5.360936 2.216436 18 H 3.057032 4.419534 3.993310 5.450458 2.761137 19 C 4.253726 4.980991 4.868293 6.103609 3.379197 20 O 4.790682 5.754646 5.786921 6.849360 4.564775 21 O 5.020948 5.169815 5.072153 6.267049 3.382697 22 C 4.813547 4.620965 4.303186 5.672675 2.267958 23 O 5.733999 5.133055 4.831652 6.081093 2.925634 16 17 18 19 20 16 C 0.000000 17 C 1.348704 0.000000 18 H 2.216417 1.090226 0.000000 19 C 2.303709 1.497291 2.267993 0.000000 20 O 3.504515 2.506909 2.925715 1.216767 0.000000 21 O 2.356157 2.356166 3.382726 1.409207 2.241687 22 C 1.497284 2.303703 3.379186 2.272695 3.403835 23 O 2.506886 3.504508 4.564754 3.403854 4.446540 21 22 23 21 O 0.000000 22 C 1.409185 0.000000 23 O 2.241693 1.216774 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): 1.1097369 0.5661666 0.4882927 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 437.5577733379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000512 0.000001 0.000177 Rot= 1.000000 -0.000005 -0.000015 0.000004 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) = -0.934350202330E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-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=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.85D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.66D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.25D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.35D-08 Max=6.87D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.75D-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 6 0.000233583 -0.000000215 0.000087442 2 1 0.000017426 -0.000000501 0.000005805 3 6 0.000239080 0.000000236 0.000093571 4 1 0.000018330 -0.000000040 0.000006454 5 6 0.000271520 0.000001161 0.000117024 6 1 0.000026134 0.000000633 0.000011120 7 6 0.000258694 0.000000487 0.000105911 8 1 0.000023297 0.000000287 0.000010094 9 6 0.000202534 -0.000001062 0.000066309 10 1 0.000009995 -0.000002072 -0.000003144 11 1 0.000010458 0.000006299 0.000012813 12 6 0.000277815 -0.000002238 0.000117321 13 1 0.000032119 0.000002373 0.000012058 14 1 0.000020089 -0.000006371 0.000017562 15 1 -0.000031356 -0.000001625 -0.000012867 16 6 -0.000294185 0.000002249 -0.000138756 17 6 -0.000290694 -0.000000620 -0.000137108 18 1 -0.000030624 0.000001561 -0.000012825 19 6 -0.000190960 0.000001344 -0.000076625 20 8 -0.000212222 0.000001792 -0.000074607 21 8 -0.000174085 -0.000000257 -0.000052261 22 6 -0.000195517 -0.000001289 -0.000078147 23 8 -0.000221430 -0.000002133 -0.000077144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294185 RMS 0.000112369 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 = 0.000000007 at pt 10 Maximum DWI gradient std dev = 0.006693624 at pt 52 Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25886 NET REACTION COORDINATE UP TO THIS POINT = 15.79113 # 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 6 0 2.064954 1.408903 0.733093 2 1 0 2.067384 2.510165 0.722251 3 6 0 1.407673 0.721334 1.679940 4 1 0 0.844532 1.226193 2.479500 5 6 0 1.417137 -0.726920 1.682413 6 1 0 0.868569 -1.236274 2.489211 7 6 0 2.074079 -1.409205 0.731529 8 1 0 2.089788 -2.510376 0.723724 9 6 0 2.824874 -0.757867 -0.367686 10 1 0 3.884816 -1.135063 -0.338240 11 1 0 2.391301 -1.111487 -1.344326 12 6 0 2.841288 0.763688 -0.351877 13 1 0 2.454414 1.145420 -1.337187 14 1 0 3.906898 1.117849 -0.272907 15 1 0 -0.514720 1.381391 -2.332507 16 6 0 -0.984240 0.674806 -1.647761 17 6 0 -0.982861 -0.673893 -1.647459 18 1 0 -0.511581 -1.379783 -2.331717 19 6 0 -1.781504 -1.136445 -0.468433 20 8 0 -2.083474 -2.223563 -0.012916 21 8 0 -2.256695 -0.000410 0.216751 22 6 0 -1.783350 1.136248 -0.468626 23 8 0 -2.086549 2.222980 -0.012981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101317 0.000000 3 C 1.342122 2.133613 0.000000 4 H 2.138399 2.496372 1.100594 0.000000 5 C 2.425411 3.438524 1.448287 2.185835 0.000000 6 H 3.392971 4.312205 2.185814 2.462604 1.100587 7 C 2.818123 3.919386 2.425443 3.393009 1.342112 8 H 3.919369 5.020591 3.438543 4.312234 2.133602 9 C 2.546388 3.527292 2.896424 3.995588 2.487084 10 H 3.306269 4.208965 3.695335 4.770589 3.215441 11 H 3.282459 4.182347 3.670551 4.741191 3.202817 12 C 1.481944 2.191543 2.487032 3.495374 2.896283 13 H 2.123008 2.500721 3.221579 4.143108 3.701295 14 H 2.118845 2.512507 3.196398 4.118928 3.664063 15 H 4.006667 4.156073 4.497889 5.002706 4.929160 16 C 3.937632 4.277605 4.098415 4.547826 4.338375 17 C 4.392522 5.005771 4.328152 4.897090 4.104979 18 H 4.879382 5.577587 4.918498 5.637195 4.501046 19 C 4.766310 5.434099 4.270562 4.600917 3.876229 20 O 5.564242 6.338633 4.870963 5.165866 4.167535 21 O 4.574869 5.025552 4.011163 4.030161 4.021569 22 C 4.040782 4.258402 3.869253 3.950355 4.282695 23 O 4.295850 4.228262 4.162993 3.974580 4.883859 6 7 8 9 10 6 H 0.000000 7 C 2.138365 0.000000 8 H 2.496329 1.101311 0.000000 9 C 3.495407 1.481961 2.191532 0.000000 10 H 4.135514 2.120927 2.498276 1.125442 0.000000 11 H 4.126778 2.120954 2.514882 1.125548 1.800931 12 C 3.995404 2.546339 3.527203 1.521726 2.166654 13 H 4.777938 3.309131 4.212499 2.167873 2.871332 14 H 4.733142 3.279347 4.178418 2.167503 2.253967 15 H 5.658146 4.886473 5.591945 4.426041 5.446610 16 C 4.919316 4.399709 5.021849 4.266204 5.357068 17 C 4.566849 3.942735 4.293757 4.017925 5.061721 18 H 5.016648 4.008738 4.169062 3.921241 4.833440 19 C 3.972469 4.047200 4.277362 4.623007 5.667816 20 O 3.993736 4.301467 4.247471 5.134784 6.075455 21 O 4.056934 4.583154 5.044686 5.170846 6.270057 22 C 4.627130 4.774878 5.451675 4.983331 6.107697 23 O 5.192314 5.572960 6.355248 5.756157 6.858531 11 12 13 14 15 11 H 0.000000 12 C 2.168807 0.000000 13 H 2.257800 1.125267 0.000000 14 H 2.900847 1.125696 1.800878 0.000000 15 H 3.954226 3.945534 3.140399 4.884886 0.000000 16 C 3.831082 4.040034 3.484576 5.099974 1.090223 17 C 3.415897 4.285941 3.901414 5.386045 2.216446 18 H 3.077929 4.444768 4.020307 5.477209 2.761175 19 C 4.263815 4.999430 4.889238 6.121927 3.379202 20 O 4.799268 5.769908 5.804840 6.864195 4.564776 21 O 5.027457 5.186194 5.091384 6.283322 3.382685 22 C 4.821501 4.641089 4.325867 5.693642 2.267943 23 O 5.739537 5.150530 4.851288 6.100022 2.925596 16 17 18 19 20 16 C 0.000000 17 C 1.348699 0.000000 18 H 2.216424 1.090227 0.000000 19 C 2.303709 1.497293 2.267982 0.000000 20 O 3.504508 2.506902 2.925688 1.216761 0.000000 21 O 2.356154 2.356164 3.382718 1.409205 2.241687 22 C 1.497286 2.303701 3.379188 2.272694 3.403832 23 O 2.506877 3.504499 4.564751 3.403854 4.446544 21 22 23 21 O 0.000000 22 C 1.409180 0.000000 23 O 2.241693 1.216770 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): 1.1090426 0.5617207 0.4851176 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 437.0763017264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000522 0.000001 0.000176 Rot= 1.000000 -0.000006 -0.000011 0.000006 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) = -0.935043350531E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.07D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.85D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.66D-06 Max=2.41D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.23D-07 Max=4.21D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.32D-08 Max=6.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.09D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.75D-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 6 0.000218438 -0.000000279 0.000075053 2 1 0.000015756 -0.000000806 0.000004504 3 6 0.000213219 -0.000000008 0.000076293 4 1 0.000015316 -0.000000340 0.000003845 5 6 0.000252947 0.000001734 0.000105058 6 1 0.000024505 0.000000734 0.000010069 7 6 0.000248731 0.000000339 0.000098696 8 1 0.000022908 0.000000507 0.000009858 9 6 0.000191530 -0.000000325 0.000057138 10 1 0.000006378 -0.000001919 -0.000004963 11 1 0.000009408 0.000008268 0.000014391 12 6 0.000283000 -0.000002085 0.000119433 13 1 0.000036292 0.000001702 0.000015328 14 1 0.000016629 -0.000008793 0.000020073 15 1 -0.000029523 -0.000001579 -0.000011713 16 6 -0.000277713 0.000002314 -0.000127639 17 6 -0.000273708 -0.000000439 -0.000125737 18 1 -0.000028714 0.000001491 -0.000011686 19 6 -0.000180618 0.000001256 -0.000070042 20 8 -0.000200619 0.000001799 -0.000067510 21 8 -0.000166704 -0.000000260 -0.000047938 22 6 -0.000185947 -0.000001180 -0.000071866 23 8 -0.000211512 -0.000002130 -0.000070644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283000 RMS 0.000106198 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 = 0.000000010 at pt 8 Maximum DWI gradient std dev = 0.010880609 at pt 53 Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 16.04998 # 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 6 0 2.074333 1.408887 0.736326 2 1 0 2.075303 2.510132 0.724376 3 6 0 1.416701 0.721367 1.682967 4 1 0 0.851704 1.226241 2.481198 5 6 0 1.428149 -0.726870 1.686875 6 1 0 0.881109 -1.236164 2.494736 7 6 0 2.084978 -1.409201 0.735951 8 1 0 2.101955 -2.510351 0.729034 9 6 0 2.833032 -0.757878 -0.365145 10 1 0 3.892023 -1.138067 -0.341325 11 1 0 2.394004 -1.108352 -1.340500 12 6 0 2.853956 0.763580 -0.346229 13 1 0 2.473463 1.148311 -1.332807 14 1 0 3.920210 1.114466 -0.260933 15 1 0 -0.529326 1.381477 -2.339872 16 6 0 -0.996257 0.674847 -1.653405 17 6 0 -0.994679 -0.673847 -1.653016 18 1 0 -0.525722 -1.379731 -2.338875 19 6 0 -1.789441 -1.136441 -0.471384 20 8 0 -2.090080 -2.223571 -0.015034 21 8 0 -2.262341 -0.000425 0.215416 22 6 0 -1.791539 1.136251 -0.471668 23 8 0 -2.093549 2.222973 -0.015221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101310 0.000000 3 C 1.342122 2.133620 0.000000 4 H 2.138401 2.496396 1.100588 0.000000 5 C 2.425398 3.438516 1.448287 2.185836 0.000000 6 H 3.392946 4.312193 2.185808 2.462618 1.100578 7 C 2.818108 3.919362 2.425439 3.392994 1.342110 8 H 3.919342 5.020556 3.438541 4.312230 2.133607 9 C 2.546317 3.527194 2.896363 3.995504 2.487055 10 H 3.309427 4.212546 3.698982 4.774948 3.217663 11 H 3.279007 4.178362 3.666653 4.736496 3.200532 12 C 1.481945 2.191561 2.486990 3.495342 2.896184 13 H 2.123327 2.499018 3.223961 4.145216 3.705060 14 H 2.118602 2.514438 3.193874 4.116735 3.659897 15 H 4.030234 4.177029 4.517300 5.017375 4.948891 16 C 3.959565 4.296114 4.117756 4.562230 4.358902 17 C 4.411980 5.021405 4.346281 4.910315 4.126473 18 H 4.898320 5.592841 4.935873 5.649912 4.522224 19 C 4.781841 5.446428 4.286260 4.612554 3.895987 20 O 5.576883 6.348629 4.883992 5.175565 4.185038 21 O 4.589580 5.037568 4.026170 4.041751 4.038889 22 C 4.059377 4.274404 3.886822 3.964120 4.300804 23 O 4.312633 4.243677 4.178579 3.987493 4.899088 6 7 8 9 10 6 H 0.000000 7 C 2.138356 0.000000 8 H 2.496341 1.101303 0.000000 9 C 3.495379 1.481964 2.191544 0.000000 10 H 4.137447 2.121190 2.496633 1.125422 0.000000 11 H 4.124830 2.120768 2.516718 1.125565 1.800916 12 C 3.995271 2.546256 3.527085 1.521719 2.166534 13 H 4.782405 3.312333 4.216043 2.167767 2.867556 14 H 4.728141 3.275782 4.174373 2.167600 2.254144 15 H 5.675809 4.907459 5.611431 4.447677 5.467232 16 C 4.937969 4.421118 5.041867 4.286696 5.376197 17 C 4.586788 3.966383 4.316949 4.039435 5.080934 18 H 5.036227 4.033755 4.194646 3.945065 4.854388 19 C 3.992448 4.067331 4.297859 4.639165 5.682953 20 O 4.012714 4.319524 4.267205 5.148578 6.088542 21 O 4.074754 4.599433 5.060692 5.183975 6.283342 22 C 4.644454 4.792187 5.467969 4.998572 6.123103 23 O 5.207121 5.587221 6.368715 5.768805 6.872409 11 12 13 14 15 11 H 0.000000 12 C 2.168931 0.000000 13 H 2.258074 1.125224 0.000000 14 H 2.904426 1.125741 1.800870 0.000000 15 H 3.967852 3.975299 3.175734 4.918500 0.000000 16 C 3.843380 4.067028 3.516519 5.128731 1.090223 17 C 3.430689 4.311134 3.930751 5.412217 2.216457 18 H 3.097611 4.470642 4.049479 5.505013 2.761211 19 C 4.272863 5.018653 4.912687 6.140927 3.379208 20 O 4.807034 5.785867 5.825122 6.879429 4.564778 21 O 5.032884 5.203426 5.113162 6.300303 3.382675 22 C 4.828237 4.662106 4.351086 5.715676 2.267929 23 O 5.743886 5.168868 4.873247 6.120005 2.925562 16 17 18 19 20 16 C 0.000000 17 C 1.348695 0.000000 18 H 2.216431 1.090227 0.000000 19 C 2.303710 1.497296 2.267973 0.000000 20 O 3.504503 2.506897 2.925666 1.216755 0.000000 21 O 2.356152 2.356162 3.382711 1.409205 2.241686 22 C 1.497288 2.303699 3.379190 2.272693 3.403829 23 O 2.506869 3.504491 4.564749 3.403855 4.446546 21 22 23 21 O 0.000000 22 C 1.409174 0.000000 23 O 2.241692 1.216766 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): 1.1084526 0.5573442 0.4819651 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 436.6022204845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000531 0.000001 0.000174 Rot= 1.000000 -0.000008 -0.000007 0.000007 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) = -0.935701014774E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.09D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.85D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.65D-06 Max=2.41D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.22D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.28D-08 Max=6.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.08D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.74D-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 6 0.000204026 -0.000000607 0.000061893 2 1 0.000014028 -0.000001320 0.000003062 3 6 0.000188159 -0.000000329 0.000059531 4 1 0.000012554 -0.000000895 0.000000862 5 6 0.000237081 0.000002497 0.000095037 6 1 0.000023355 0.000000926 0.000009224 7 6 0.000240640 0.000000309 0.000092397 8 1 0.000022779 0.000000908 0.000009799 9 6 0.000178976 0.000000874 0.000045650 10 1 0.000000873 -0.000001235 -0.000007488 11 1 0.000008437 0.000011162 0.000017508 12 6 0.000290639 -0.000001634 0.000122146 13 1 0.000041917 0.000000180 0.000021185 14 1 0.000010619 -0.000012410 0.000022788 15 1 -0.000027800 -0.000001524 -0.000010670 16 6 -0.000262330 0.000002383 -0.000117465 17 6 -0.000257727 -0.000000234 -0.000115258 18 1 -0.000026908 0.000001412 -0.000010658 19 6 -0.000170804 0.000001168 -0.000063931 20 8 -0.000189507 0.000001801 -0.000060916 21 8 -0.000159657 -0.000000255 -0.000043857 22 6 -0.000177020 -0.000001074 -0.000066097 23 8 -0.000202330 -0.000002100 -0.000064743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290639 RMS 0.000100720 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 = 0.000000004 at pt 127 Maximum DWI gradient std dev = 0.018789877 at pt 53 Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25883 NET REACTION COORDINATE UP TO THIS POINT = 16.30881 # 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 6 0 2.083403 1.408867 0.739199 2 1 0 2.082541 2.510088 0.725846 3 6 0 1.425005 0.721404 1.685351 4 1 0 0.857376 1.226285 2.481701 5 6 0 1.439019 -0.726809 1.691117 6 1 0 0.893710 -1.236023 2.500185 7 6 0 2.096034 -1.409198 0.740362 8 1 0 2.114707 -2.510319 0.734629 9 6 0 2.840846 -0.757872 -0.362937 10 1 0 3.898566 -1.141874 -0.346090 11 1 0 2.395052 -1.104269 -1.336714 12 6 0 2.867541 0.763433 -0.340023 13 1 0 2.495477 1.151965 -1.328273 14 1 0 3.934533 1.110101 -0.246350 15 1 0 -0.543766 1.381575 -2.346996 16 6 0 -1.008154 0.674897 -1.658854 17 6 0 -1.006335 -0.673794 -1.658360 18 1 0 -0.539606 -1.379665 -2.345752 19 6 0 -1.797306 -1.136435 -0.474202 20 8 0 -2.096619 -2.223580 -0.017030 21 8 0 -2.268008 -0.000443 0.214145 22 6 0 -1.799711 1.136257 -0.474599 23 8 0 -2.100574 2.222965 -0.017372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101302 0.000000 3 C 1.342125 2.133634 0.000000 4 H 2.138409 2.496439 1.100582 0.000000 5 C 2.425385 3.438513 1.448292 2.185843 0.000000 6 H 3.392917 4.312186 2.185806 2.462645 1.100569 7 C 2.818094 3.919336 2.425438 3.392979 1.342109 8 H 3.919314 5.020518 3.438545 4.312233 2.133619 9 C 2.546209 3.527044 2.896264 3.995372 2.487010 10 H 3.313450 4.217087 3.703655 4.780525 3.220538 11 H 3.274506 4.173175 3.661550 4.730351 3.197535 12 C 1.481951 2.191599 2.486930 3.495301 2.896037 13 H 2.123734 2.496882 3.226953 4.147868 3.709800 14 H 2.118313 2.516944 3.190656 4.113959 3.654532 15 H 4.053068 4.196830 4.535605 5.030271 4.968206 16 C 3.980841 4.313597 4.135957 4.574761 4.379012 17 C 4.430829 5.036139 4.363301 4.921771 4.147476 18 H 4.916605 5.607187 4.952169 5.660993 4.542850 19 C 4.796958 5.458064 4.300991 4.622461 3.915380 20 O 5.589198 6.358054 4.896210 5.183755 4.202240 21 O 4.603978 5.048948 4.040280 4.051506 4.055996 22 C 4.077523 4.289564 3.903368 3.975919 4.318647 23 O 4.329067 4.258317 4.193288 3.998526 4.914145 6 7 8 9 10 6 H 0.000000 7 C 2.138352 0.000000 8 H 2.496368 1.101294 0.000000 9 C 3.495344 1.481971 2.191574 0.000000 10 H 4.139964 2.121548 2.494543 1.125395 0.000000 11 H 4.122278 2.120528 2.519132 1.125595 1.800918 12 C 3.995074 2.546131 3.526909 1.521712 2.166390 13 H 4.788031 3.316378 4.220530 2.167633 2.862698 14 H 4.721690 3.271169 4.169116 2.167733 2.254470 15 H 5.693269 4.928360 5.631228 4.468705 5.486870 16 C 4.956441 4.442485 5.062275 4.306626 5.394433 17 C 4.606492 3.989910 4.340521 4.060295 5.098942 18 H 5.055505 4.058518 4.220486 3.968077 4.873661 19 C 4.012289 4.087500 4.318874 4.654905 5.697316 20 O 4.031589 4.337649 4.287480 5.162026 6.100870 21 O 4.092566 4.615881 5.077261 5.196837 6.296298 22 C 4.661713 4.809605 5.484744 5.013478 6.138139 23 O 5.221918 5.601632 6.382639 5.781214 6.886209 11 12 13 14 15 11 H 0.000000 12 C 2.169090 0.000000 13 H 2.258484 1.125178 0.000000 14 H 2.909009 1.125800 1.800887 0.000000 15 H 3.979540 4.005878 3.213646 4.953946 0.000000 16 C 3.853701 4.094895 3.551381 5.158947 1.090224 17 C 3.443574 4.337114 3.962959 5.439507 2.216468 18 H 3.115480 4.497163 4.081194 5.533927 2.761243 19 C 4.280283 5.038681 4.939049 6.160586 3.379215 20 O 4.813474 5.802539 5.848163 6.894985 4.564781 21 O 5.036638 5.221540 5.137888 6.317981 3.382665 22 C 4.833139 4.684053 4.379229 5.738845 2.267917 23 O 5.746459 5.188112 4.897876 6.141125 2.925531 16 17 18 19 20 16 C 0.000000 17 C 1.348692 0.000000 18 H 2.216436 1.090228 0.000000 19 C 2.303712 1.497298 2.267965 0.000000 20 O 3.504498 2.506894 2.925649 1.216749 0.000000 21 O 2.356150 2.356161 3.382705 1.409206 2.241685 22 C 1.497289 2.303696 3.379191 2.272693 3.403825 23 O 2.506863 3.504484 4.564746 3.403856 4.446546 21 22 23 21 O 0.000000 22 C 1.409169 0.000000 23 O 2.241691 1.216762 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): 1.1079705 0.5530578 0.4788521 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 436.1380247609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000536 0.000002 0.000172 Rot= 1.000000 -0.000011 -0.000003 0.000009 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) = -0.936328458694E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=2.66D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.30D-05 Max=9.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.85D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=2.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.25D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.08D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.74D-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 6 0.000190522 -0.000001258 0.000047335 2 1 0.000012230 -0.000002160 0.000001415 3 6 0.000163728 -0.000000848 0.000043160 4 1 0.000010123 -0.000001828 -0.000002676 5 6 0.000224115 0.000003596 0.000087118 6 1 0.000022773 0.000001272 0.000008577 7 6 0.000234766 0.000000409 0.000086803 8 1 0.000022953 0.000001609 0.000009927 9 6 0.000164763 0.000002742 0.000030908 10 1 -0.000007637 0.000000437 -0.000010837 11 1 0.000007945 0.000015455 0.000023145 12 6 0.000301447 -0.000000835 0.000125188 13 1 0.000049536 -0.000002756 0.000030982 14 1 0.000000629 -0.000017768 0.000025589 15 1 -0.000026158 -0.000001456 -0.000009731 16 6 -0.000247886 0.000002449 -0.000108136 17 6 -0.000242596 0.000000001 -0.000105589 18 1 -0.000025184 0.000001317 -0.000009737 19 6 -0.000161496 0.000001083 -0.000058257 20 8 -0.000178905 0.000001785 -0.000054818 21 8 -0.000153020 -0.000000247 -0.000040074 22 6 -0.000168719 -0.000000956 -0.000060837 23 8 -0.000193929 -0.000002042 -0.000059455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301447 RMS 0.000096062 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 = 0.000000017 at pt 7 Maximum DWI gradient std dev = 0.032539030 at pt 53 Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 16.56761 # 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 6 0 2.092038 1.408842 0.741638 2 1 0 2.088877 2.510026 0.726507 3 6 0 1.432463 0.721442 1.687025 4 1 0 0.861325 1.226315 2.480863 5 6 0 1.449774 -0.726735 1.695177 6 1 0 0.906540 -1.235838 2.505698 7 6 0 2.107239 -1.409197 0.744782 8 1 0 2.128149 -2.510272 0.740594 9 6 0 2.848061 -0.757836 -0.361200 10 1 0 3.904092 -1.146641 -0.353118 11 1 0 2.393782 -1.098979 -1.332963 12 6 0 2.882086 0.763229 -0.333176 13 1 0 2.520900 1.156533 -1.323518 14 1 0 3.949897 1.104489 -0.228698 15 1 0 -0.557932 1.381685 -2.353829 16 6 0 -1.019841 0.674957 -1.664073 17 6 0 -1.017736 -0.673731 -1.663452 18 1 0 -0.553116 -1.379582 -2.352292 19 6 0 -1.805037 -1.136428 -0.476870 20 8 0 -2.103038 -2.223587 -0.018893 21 8 0 -2.273656 -0.000462 0.212944 22 6 0 -1.807810 1.136264 -0.477406 23 8 0 -2.107581 2.222956 -0.019429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101292 0.000000 3 C 1.342131 2.133660 0.000000 4 H 2.138428 2.496510 1.100579 0.000000 5 C 2.425373 3.438517 1.448304 2.185859 0.000000 6 H 3.392882 4.312185 2.185810 2.462693 1.100560 7 C 2.818082 3.919308 2.425441 3.392963 1.342112 8 H 3.919281 5.020472 3.438559 4.312246 2.133642 9 C 2.546039 3.526810 2.896102 3.995159 2.486938 10 H 3.318513 4.222773 3.709565 4.787568 3.224208 11 H 3.268667 4.166450 3.654914 4.722360 3.193642 12 C 1.481964 2.191669 2.486839 3.495246 2.895813 13 H 2.124253 2.494232 3.230692 4.151189 3.715715 14 H 2.117976 2.520188 3.186564 4.110455 3.647642 15 H 4.074923 4.215119 4.552593 5.041099 4.987061 16 C 4.001227 4.329720 4.152808 4.585114 4.398670 17 C 4.448850 5.049679 4.379005 4.931164 4.167950 18 H 4.934020 5.620337 4.967184 5.670161 4.562870 19 C 4.811482 5.468757 4.314572 4.630358 3.934390 20 O 5.601037 6.366700 4.907456 5.190187 4.219132 21 O 4.617894 5.059446 4.053317 4.059130 4.072888 22 C 4.095019 4.303580 3.918700 3.985441 4.336213 23 O 4.344974 4.271895 4.206952 4.007387 4.929029 6 7 8 9 10 6 H 0.000000 7 C 2.138353 0.000000 8 H 2.496418 1.101282 0.000000 9 C 3.495296 1.481987 2.191633 0.000000 10 H 4.143200 2.122028 2.491921 1.125361 0.000000 11 H 4.118973 2.120228 2.522290 1.125643 1.800945 12 C 3.994779 2.545941 3.526643 1.521703 2.166218 13 H 4.795049 3.321438 4.226141 2.167464 2.856486 14 H 4.713392 3.265221 4.162306 2.167914 2.255031 15 H 5.710614 4.949096 5.651355 4.488754 5.504992 16 C 4.974844 4.463732 5.083104 4.325626 5.411279 17 C 4.626080 4.013224 4.364506 4.080113 5.115175 18 H 5.074577 4.082920 4.246597 3.989865 4.890569 19 C 4.032151 4.107644 4.340463 4.669907 5.710480 20 O 4.050527 4.355785 4.308358 5.174841 6.112048 21 O 4.110538 4.632454 5.094453 5.209150 6.308624 22 C 4.679047 4.827082 5.502048 5.027749 6.152474 23 O 5.236836 5.616160 6.397069 5.793126 6.899692 11 12 13 14 15 11 H 0.000000 12 C 2.169293 0.000000 13 H 2.259111 1.125132 0.000000 14 H 2.914818 1.125875 1.800937 0.000000 15 H 3.988543 4.037233 3.254449 4.991347 0.000000 16 C 3.861257 4.123604 3.589531 5.190674 1.090225 17 C 3.453769 4.363841 3.998420 5.467903 2.216478 18 H 3.130811 4.524277 4.115802 5.563936 2.761272 19 C 4.285368 5.059493 4.968723 6.180822 3.379222 20 O 4.817978 5.819906 5.874356 6.910726 4.564786 21 O 5.038010 5.240530 5.165957 6.336290 3.382657 22 C 4.835460 4.706919 4.410674 5.763164 2.267906 23 O 5.746555 5.208264 4.925519 6.163424 2.925504 16 17 18 19 20 16 C 0.000000 17 C 1.348689 0.000000 18 H 2.216440 1.090229 0.000000 19 C 2.303714 1.497300 2.267960 0.000000 20 O 3.504496 2.506892 2.925638 1.216743 0.000000 21 O 2.356148 2.356159 3.382701 1.409208 2.241684 22 C 1.497291 2.303694 3.379192 2.272694 3.403821 23 O 2.506857 3.504478 4.564744 3.403857 4.446545 21 22 23 21 O 0.000000 22 C 1.409163 0.000000 23 O 2.241688 1.216759 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): 1.1076014 0.5488909 0.4758018 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 435.6872679196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000537 0.000002 0.000169 Rot= 1.000000 -0.000013 0.000001 0.000011 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) = -0.936931868398E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=2.66D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.11D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=2.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.23D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.08D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.73D-09 Max=2.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178319 -0.000002288 0.000030682 2 1 0.000010361 -0.000003483 -0.000000507 3 6 0.000139772 -0.000001764 0.000027102 4 1 0.000008125 -0.000003295 -0.000006964 5 6 0.000214240 0.000005262 0.000081500 6 1 0.000022856 0.000001868 0.000008068 7 6 0.000231513 0.000000648 0.000081464 8 1 0.000023481 0.000002776 0.000010238 9 6 0.000149003 0.000005500 0.000011846 10 1 -0.000020703 0.000003783 -0.000015048 11 1 0.000008624 0.000021757 0.000032703 12 6 0.000316212 0.000000302 0.000128069 13 1 0.000059703 -0.000007893 0.000046434 14 1 -0.000015189 -0.000025514 0.000028184 15 1 -0.000024571 -0.000001365 -0.000008900 16 6 -0.000234227 0.000002503 -0.000099576 17 6 -0.000228175 0.000000263 -0.000096651 18 1 -0.000023519 0.000001201 -0.000008919 19 6 -0.000152673 0.000000985 -0.000053036 20 8 -0.000168863 0.000001749 -0.000049221 21 8 -0.000146908 -0.000000223 -0.000036600 22 6 -0.000161028 -0.000000829 -0.000056068 23 8 -0.000186354 -0.000001945 -0.000054802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316212 RMS 0.000092481 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 = 0.000000034 at pt 7 Maximum DWI gradient std dev = 0.054690151 at pt 71 Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25877 NET REACTION COORDINATE UP TO THIS POINT = 16.82638 # 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 6 0 2.100090 1.408811 0.743566 2 1 0 2.094077 2.509936 0.726199 3 6 0 1.438951 0.721478 1.687926 4 1 0 0.863343 1.226314 2.478549 5 6 0 1.460432 -0.726645 1.699102 6 1 0 0.919773 -1.235593 2.511426 7 6 0 2.118564 -1.409195 0.749221 8 1 0 2.142361 -2.510202 0.747003 9 6 0 2.854381 -0.757746 -0.360081 10 1 0 3.908189 -1.152488 -0.363003 11 1 0 2.389506 -1.092207 -1.329231 12 6 0 2.897575 0.762942 -0.325622 13 1 0 2.550085 1.162131 -1.318452 14 1 0 3.966239 1.097352 -0.207583 15 1 0 -0.571668 1.381808 -2.360308 16 6 0 -1.031193 0.675026 -1.669013 17 6 0 -1.028755 -0.673658 -1.668243 18 1 0 -0.566093 -1.379482 -2.358430 19 6 0 -1.812551 -1.136419 -0.479365 20 8 0 -2.109268 -2.223593 -0.020609 21 8 0 -2.279231 -0.000482 0.211816 22 6 0 -1.815761 1.136274 -0.480068 23 8 0 -2.114511 2.222946 -0.021385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101278 0.000000 3 C 1.342143 2.133704 0.000000 4 H 2.138461 2.496622 1.100576 0.000000 5 C 2.425363 3.438532 1.448325 2.185887 0.000000 6 H 3.392838 4.312193 2.185823 2.462773 1.100550 7 C 2.818072 3.919275 2.425450 3.392943 1.342119 8 H 3.919243 5.020413 3.438587 4.312272 2.133681 9 C 2.545773 3.526444 2.895838 3.994815 2.486824 10 H 3.324751 4.229741 3.716880 4.796270 3.228797 11 H 3.261187 4.157824 3.646401 4.712101 3.188669 12 C 1.481990 2.191786 2.486701 3.495167 2.895472 13 H 2.124915 2.491007 3.235291 4.155290 3.722963 14 H 2.117594 2.524348 3.181418 4.106081 3.638885 15 H 4.095492 4.231477 4.568022 5.049551 5.005378 16 C 4.020437 4.344104 4.168070 4.592978 4.417813 17 C 4.465778 5.061690 4.393159 4.938199 4.187824 18 H 4.950302 5.631963 4.980686 5.677132 4.582201 19 C 4.825196 5.478233 4.326800 4.635965 3.952980 20 O 5.612221 6.374334 4.917560 5.194619 4.235684 21 O 4.631125 5.068788 4.065096 4.064342 4.089549 22 C 4.111623 4.316116 3.932608 3.992382 4.353469 23 O 4.360141 4.284094 4.219389 4.013796 4.943721 6 7 8 9 10 6 H 0.000000 7 C 2.138364 0.000000 8 H 2.496505 1.101267 0.000000 9 C 3.495225 1.482013 2.191736 0.000000 10 H 4.147274 2.122664 2.488704 1.125319 0.000000 11 H 4.114768 2.119871 2.526368 1.125711 1.801008 12 C 3.994332 2.545648 3.526237 1.521692 2.166013 13 H 4.803641 3.327642 4.233010 2.167256 2.848647 14 H 4.702829 3.257631 4.153579 2.168150 2.255949 15 H 5.727912 4.969528 5.671779 4.507373 5.520960 16 C 4.993276 4.484729 5.104337 4.343250 5.426137 17 C 4.645661 4.036182 4.388882 4.098427 5.128972 18 H 5.093525 4.106794 4.272934 4.009937 4.904330 19 C 4.052193 4.127650 4.362636 4.683789 5.721946 20 O 4.069698 4.373836 4.329864 5.186691 6.121625 21 O 4.128842 4.649073 5.112299 5.220583 6.319945 22 C 4.696588 4.844530 5.519893 5.041025 6.165691 23 O 5.252000 5.630737 6.412026 5.804234 6.912538 11 12 13 14 15 11 H 0.000000 12 C 2.169549 0.000000 13 H 2.260076 1.125083 0.000000 14 H 2.922046 1.125969 1.801032 0.000000 15 H 3.994048 4.069225 3.298343 5.030680 0.000000 16 C 3.865197 4.153029 3.631214 5.223836 1.090226 17 C 3.460437 4.391187 4.037397 5.497270 2.216489 18 H 3.142824 4.551844 4.153543 5.594898 2.761296 19 C 4.287366 5.080994 5.001999 6.201453 3.379231 20 O 4.819906 5.837886 5.903990 6.926430 4.564792 21 O 5.036248 5.260322 5.197662 6.355080 3.382649 22 C 4.834405 4.730620 4.445691 5.788548 2.267896 23 O 5.743420 5.229262 4.956427 6.186854 2.925481 16 17 18 19 20 16 C 0.000000 17 C 1.348687 0.000000 18 H 2.216443 1.090230 0.000000 19 C 2.303718 1.497302 2.267955 0.000000 20 O 3.504494 2.506891 2.925632 1.216736 0.000000 21 O 2.356147 2.356157 3.382699 1.409211 2.241681 22 C 1.497292 2.303691 3.379192 2.272695 3.403816 23 O 2.506853 3.504472 4.564742 3.403859 4.446543 21 22 23 21 O 0.000000 22 C 1.409157 0.000000 23 O 2.241684 1.216757 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): 1.1073516 0.5448816 0.4728449 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 435.2546769926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000530 0.000003 0.000167 Rot= 1.000000 -0.000017 0.000005 0.000014 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) = -0.937518626340E-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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=9.09D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.63D-06 Max=2.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.20D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.08D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.73D-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 6 0.000167936 -0.000003716 0.000011420 2 1 0.000008460 -0.000005452 -0.000002739 3 6 0.000116320 -0.000003317 0.000011420 4 1 0.000006687 -0.000005432 -0.000012131 5 6 0.000207467 0.000007718 0.000078259 6 1 0.000023701 0.000002844 0.000007584 7 6 0.000231228 0.000001036 0.000075729 8 1 0.000024389 0.000004595 0.000010693 9 6 0.000132125 0.000009298 -0.000012407 10 1 -0.000039991 0.000009627 -0.000019956 11 1 0.000011448 0.000030641 0.000047748 12 6 0.000335461 0.000001611 0.000130126 13 1 0.000072664 -0.000016077 0.000069153 14 1 -0.000038602 -0.000036160 0.000030031 15 1 -0.000023026 -0.000001238 -0.000008183 16 6 -0.000221228 0.000002527 -0.000091723 17 6 -0.000214337 0.000000556 -0.000088379 18 1 -0.000021888 0.000001066 -0.000008198 19 6 -0.000144378 0.000000880 -0.000048223 20 8 -0.000159432 0.000001671 -0.000044153 21 8 -0.000141422 -0.000000199 -0.000033474 22 6 -0.000153949 -0.000000698 -0.000051770 23 8 -0.000179631 -0.000001782 -0.000050830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335461 RMS 0.000090403 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 = 0.000000050 at pt 11 Maximum DWI gradient std dev = 0.086947253 at pt 71 Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 17.08510 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.107421 1.408771 0.744918 2 1 0 2.097948 2.509804 0.724787 3 6 0 1.444374 0.721506 1.688018 4 1 0 0.863304 1.226259 2.474687 5 6 0 1.471000 -0.726534 1.702930 6 1 0 0.933551 -1.235266 2.517503 7 6 0 2.129946 -1.409191 0.753672 8 1 0 2.157365 -2.510095 0.753888 9 6 0 2.859517 -0.757570 -0.359703 10 1 0 3.910448 -1.159439 -0.376200 11 1 0 2.381671 -1.083719 -1.325475 12 6 0 2.913904 0.762541 -0.317337 13 1 0 2.583157 1.168785 -1.312961 14 1 0 3.983363 1.088459 -0.182816 15 1 0 -0.584793 1.381942 -2.366356 16 6 0 -1.042064 0.675106 -1.673621 17 6 0 -1.039245 -0.673576 -1.672680 18 1 0 -0.578357 -1.379365 -2.364091 19 6 0 -1.819756 -1.136407 -0.481669 20 8 0 -2.115236 -2.223598 -0.022170 21 8 0 -2.284672 -0.000502 0.210762 22 6 0 -1.823469 1.136287 -0.482568 23 8 0 -2.121294 2.222936 -0.023233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101258 0.000000 3 C 1.342163 2.133772 0.000000 4 H 2.138512 2.496795 1.100575 0.000000 5 C 2.425354 3.438562 1.448361 2.185932 0.000000 6 H 3.392780 4.312215 2.185850 2.462899 1.100540 7 C 2.818065 3.919232 2.425465 3.392914 1.342133 8 H 3.919194 5.020335 3.438633 4.312317 2.133745 9 C 2.545362 3.525881 2.895420 3.994272 2.486644 10 H 3.332193 4.238003 3.725650 4.806682 3.234361 11 H 3.251807 4.146985 3.635726 4.699219 3.182474 12 C 1.482030 2.191970 2.486493 3.495052 2.894961 13 H 2.125743 2.487202 3.240796 4.160225 3.731585 14 H 2.117180 2.529576 3.175081 4.100741 3.627975 15 H 4.114458 4.245508 4.581663 5.055385 5.023052 16 C 4.038174 4.356392 4.181523 4.598114 4.436348 17 C 4.481345 5.071857 4.405554 4.942642 4.207004 18 H 4.965183 5.641756 4.992463 5.681675 4.600730 19 C 4.837888 5.486237 4.337502 4.639077 3.971089 20 O 5.622575 6.380749 4.926378 5.196875 4.251854 21 O 4.643474 5.076733 4.075459 4.066946 4.105943 22 C 4.127089 4.326866 3.944906 3.996524 4.370358 23 O 4.374351 4.294628 4.230444 4.017561 4.958184 6 7 8 9 10 6 H 0.000000 7 C 2.138389 0.000000 8 H 2.496647 1.101245 0.000000 9 C 3.495118 1.482056 2.191905 0.000000 10 H 4.152250 2.123481 2.484888 1.125267 0.000000 11 H 4.109562 2.119469 2.531524 1.125800 1.801115 12 C 3.993663 2.545206 3.525624 1.521674 2.165773 13 H 4.813846 3.335017 4.241147 2.167007 2.838987 14 H 4.689645 3.248141 4.142617 2.168442 2.257378 15 H 5.745191 4.989470 5.692390 4.524096 5.534124 16 C 5.011795 4.505296 5.125880 4.359045 5.438403 17 C 4.665303 4.058582 4.413542 4.114768 5.139687 18 H 5.112396 4.129920 4.299363 4.027801 4.914209 19 C 4.072530 4.147363 4.385329 4.696168 5.731220 20 O 4.089234 4.391669 4.351949 5.197243 6.129162 21 O 4.147609 4.665620 5.130764 5.230800 6.329863 22 C 4.714430 4.861814 5.538227 5.052935 6.177335 23 O 5.267502 5.645261 6.427474 5.814216 6.924374 11 12 13 14 15 11 H 0.000000 12 C 2.169860 0.000000 13 H 2.261533 1.125031 0.000000 14 H 2.930775 1.126082 1.801182 0.000000 15 H 3.995351 4.101587 3.345293 5.071689 0.000000 16 C 3.864794 4.182922 3.676415 5.258163 1.090227 17 C 3.462866 4.418911 4.079889 5.527301 2.216498 18 H 3.150857 4.579613 4.194416 5.626492 2.761315 19 C 4.285647 5.102994 5.038909 6.222181 3.379240 20 O 4.818724 5.856313 5.937113 6.941789 4.564798 21 O 5.030720 5.280750 5.233042 6.374089 3.382643 22 C 4.829298 4.754965 4.484302 5.814761 2.267889 23 O 5.736418 5.250949 4.990641 6.211227 2.925462 16 17 18 19 20 16 C 0.000000 17 C 1.348685 0.000000 18 H 2.216444 1.090232 0.000000 19 C 2.303722 1.497303 2.267953 0.000000 20 O 3.504494 2.506892 2.925631 1.216730 0.000000 21 O 2.356145 2.356156 3.382697 1.409216 2.241679 22 C 1.497294 2.303687 3.379192 2.272697 3.403810 23 O 2.506849 3.504466 4.564739 3.403862 4.446539 21 22 23 21 O 0.000000 22 C 1.409150 0.000000 23 O 2.241678 1.216756 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): 1.1072276 0.5410729 0.4700160 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 434.8456792623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000516 0.000003 0.000164 Rot= 1.000000 -0.000021 0.000009 0.000016 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) = -0.938097128597E-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=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.92D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.63D-06 Max=2.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.15D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.17D-08 Max=6.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.07D-08 Max=1.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.72D-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 6 0.000159898 -0.000005489 -0.000010237 2 1 0.000006605 -0.000008134 -0.000005251 3 6 0.000093698 -0.000005699 -0.000003640 4 1 0.000005889 -0.000008268 -0.000018097 5 6 0.000203497 0.000011101 0.000077236 6 1 0.000025323 0.000004314 0.000006954 7 6 0.000233847 0.000001584 0.000068858 8 1 0.000025649 0.000007174 0.000011203 9 6 0.000114820 0.000014073 -0.000041739 10 1 -0.000066298 0.000018571 -0.000025034 11 1 0.000017385 0.000042201 0.000069144 12 6 0.000358751 0.000002661 0.000130774 13 1 0.000087826 -0.000027739 0.000099491 14 1 -0.000070080 -0.000049586 0.000030373 15 1 -0.000021517 -0.000001076 -0.000007575 16 6 -0.000208792 0.000002518 -0.000084485 17 6 -0.000200990 0.000000865 -0.000080721 18 1 -0.000020288 0.000000911 -0.000007560 19 6 -0.000136606 0.000000769 -0.000043832 20 8 -0.000150719 0.000001549 -0.000039618 21 8 -0.000136647 -0.000000169 -0.000030751 22 6 -0.000147452 -0.000000546 -0.000047958 23 8 -0.000173800 -0.000001586 -0.000047534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358751 RMS 0.000090333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 15 Maximum DWI gradient std dev = 0.127448089 at pt 72 Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25869 NET REACTION COORDINATE UP TO THIS POINT = 17.34379 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.113947 1.408718 0.745666 2 1 0 2.100417 2.509615 0.722215 3 6 0 1.448709 0.721518 1.687310 4 1 0 0.861238 1.226120 2.469305 5 6 0 1.481467 -0.726397 1.706690 6 1 0 0.947940 -1.234833 2.524006 7 6 0 2.141299 -1.409182 0.758107 8 1 0 2.173097 -2.509934 0.761212 9 6 0 2.863275 -0.757269 -0.360122 10 1 0 3.910569 -1.167370 -0.392845 11 1 0 2.370075 -1.073393 -1.321623 12 6 0 2.930874 0.761992 -0.308357 13 1 0 2.619880 1.176377 -1.306918 14 1 0 4.000930 1.077693 -0.154547 15 1 0 -0.597139 1.382084 -2.371912 16 6 0 -1.052321 0.675194 -1.677855 17 6 0 -1.049079 -0.673486 -1.676721 18 1 0 -0.589755 -1.379235 -2.369216 19 6 0 -1.826572 -1.136394 -0.483766 20 8 0 -2.120880 -2.223601 -0.023572 21 8 0 -2.289926 -0.000522 0.209778 22 6 0 -1.830853 1.136302 -0.484892 23 8 0 -2.127864 2.222926 -0.024974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101230 0.000000 3 C 1.342192 2.133875 0.000000 4 H 2.138587 2.497048 1.100573 0.000000 5 C 2.425349 3.438614 1.448416 2.185998 0.000000 6 H 3.392702 4.312255 2.185895 2.463087 1.100528 7 C 2.818061 3.919175 2.425486 3.392871 1.342156 8 H 3.919129 5.020226 3.438703 4.312383 2.133842 9 C 2.544751 3.525044 2.894786 3.993449 2.486374 10 H 3.340702 4.247379 3.735733 4.818622 3.240839 11 H 3.240396 4.133756 3.622748 4.683534 3.175014 12 C 1.482090 2.192242 2.486190 3.494884 2.894218 13 H 2.126747 2.482891 3.247143 4.165952 3.741439 14 H 2.116758 2.535954 3.167511 4.094422 3.614780 15 H 4.131584 4.256965 4.593378 5.058514 5.039969 16 C 4.054228 4.366370 4.193045 4.600452 4.454176 17 C 4.495360 5.079994 4.416071 4.944425 4.225392 18 H 4.978471 5.649524 5.002390 5.683708 4.618352 19 C 4.849411 5.492632 4.346593 4.639657 3.988649 20 O 5.631983 6.385835 4.933844 5.196926 4.267592 21 O 4.654807 5.083157 4.084340 4.066933 4.122020 22 C 4.141247 4.335663 3.955506 3.997836 4.386815 23 O 4.387457 4.303352 4.240049 4.018679 4.972368 6 7 8 9 10 6 H 0.000000 7 C 2.138434 0.000000 8 H 2.496865 1.101215 0.000000 9 C 3.494963 1.482119 2.192161 0.000000 10 H 4.158093 2.124495 2.480550 1.125201 0.000000 11 H 4.103339 2.119050 2.537844 1.125907 1.801272 12 C 3.992695 2.544558 3.524727 1.521644 2.165497 13 H 4.825484 3.343425 4.250372 2.166715 2.827466 14 H 4.673667 3.236621 4.129243 2.168779 2.259483 15 H 5.762424 5.008716 5.713009 4.538568 5.543993 16 C 5.030396 4.525234 5.147563 4.372673 5.447621 17 C 4.685008 4.080214 4.438297 4.128797 5.146879 18 H 5.131177 4.152072 4.325669 4.043108 4.919740 19 C 4.093202 4.166613 4.408394 4.706770 5.737944 20 O 4.109194 4.409135 4.374485 5.206266 6.134359 21 O 4.166888 4.681960 5.149738 5.239555 6.338046 22 C 4.732593 4.878783 5.556926 5.063202 6.187027 23 O 5.283367 5.659610 6.443316 5.822831 6.934848 11 12 13 14 15 11 H 0.000000 12 C 2.170217 0.000000 13 H 2.263645 1.124970 0.000000 14 H 2.940906 1.126208 1.801388 0.000000 15 H 3.992097 4.133963 3.394958 5.113864 0.000000 16 C 3.859696 4.212944 3.724760 5.293186 1.090229 17 C 3.460728 4.446688 4.125530 5.557538 2.216507 18 H 3.154613 4.607257 4.238087 5.658237 2.761330 19 C 4.279932 5.125224 5.079116 6.242623 3.379250 20 O 4.814208 5.874955 5.973411 6.956455 4.564806 21 O 5.021141 5.301570 5.271778 6.392976 3.382639 22 C 4.819821 4.779677 4.526185 5.841426 2.267885 23 O 5.725250 5.273089 5.027894 6.236222 2.925449 16 17 18 19 20 16 C 0.000000 17 C 1.348684 0.000000 18 H 2.216444 1.090234 0.000000 19 C 2.303728 1.497305 2.267953 0.000000 20 O 3.504495 2.506894 2.925636 1.216723 0.000000 21 O 2.356144 2.356154 3.382697 1.409222 2.241676 22 C 1.497295 2.303683 3.379190 2.272700 3.403804 23 O 2.506847 3.504461 4.564736 3.403865 4.446533 21 22 23 21 O 0.000000 22 C 1.409142 0.000000 23 O 2.241672 1.216755 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): 1.1072348 0.5375000 0.4673447 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 434.4650247615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000493 0.000004 0.000162 Rot= 1.000000 -0.000024 0.000012 0.000019 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) = -0.938675567362E-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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=2.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.40D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.36D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.63D-06 Max=2.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.14D-07 Max=4.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.15D-08 Max=6.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.07D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.92D-09 Max=1.80D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154403 -0.000007447 -0.000032862 2 1 0.000004910 -0.000011363 -0.000007890 3 6 0.000072687 -0.000008855 -0.000017567 4 1 0.000005713 -0.000011607 -0.000024452 5 6 0.000201581 0.000015252 0.000077824 6 1 0.000027560 0.000006266 0.000006031 7 6 0.000238398 0.000002264 0.000060405 8 1 0.000027115 0.000010395 0.000011637 9 6 0.000097932 0.000019518 -0.000074142 10 1 -0.000098100 0.000030369 -0.000029350 11 1 0.000026757 0.000055504 0.000095725 12 6 0.000383902 0.000002821 0.000129915 13 1 0.000103305 -0.000042280 0.000135159 14 1 -0.000107352 -0.000064503 0.000028484 15 1 -0.000020052 -0.000000884 -0.000007054 16 6 -0.000196826 0.000002471 -0.000077775 17 6 -0.000188105 0.000001165 -0.000073584 18 1 -0.000018716 0.000000753 -0.000006977 19 6 -0.000129392 0.000000665 -0.000039859 20 8 -0.000142769 0.000001387 -0.000035638 21 8 -0.000132618 -0.000000150 -0.000028492 22 6 -0.000141511 -0.000000383 -0.000044613 23 8 -0.000168822 -0.000001359 -0.000044924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383902 RMS 0.000092435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000111 at pt 15 Maximum DWI gradient std dev = 0.169484732 at pt 73 Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25869 NET REACTION COORDINATE UP TO THIS POINT = 17.60248 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.119692 1.408652 0.745838 2 1 0 2.101590 2.509355 0.718540 3 6 0 1.452043 0.721507 1.685873 4 1 0 0.857365 1.225867 2.462553 5 6 0 1.491822 -0.726231 1.710388 6 1 0 0.962916 -1.234270 2.530929 7 6 0 2.152540 -1.409166 0.762481 8 1 0 2.189418 -2.509702 0.768864 9 6 0 2.865632 -0.756805 -0.361289 10 1 0 3.908472 -1.176011 -0.412644 11 1 0 2.355009 -1.061273 -1.317577 12 6 0 2.948238 0.761262 -0.298780 13 1 0 2.659653 1.184644 -1.300202 14 1 0 4.018525 1.065107 -0.123299 15 1 0 -0.608617 1.382232 -2.376950 16 6 0 -1.061897 0.675288 -1.681701 17 6 0 -1.058193 -0.673389 -1.680356 18 1 0 -0.600211 -1.379093 -2.373789 19 6 0 -1.832966 -1.136379 -0.485662 20 8 0 -2.126181 -2.223602 -0.024827 21 8 0 -2.294972 -0.000541 0.208852 22 6 0 -1.837873 1.136319 -0.487043 23 8 0 -2.134193 2.222917 -0.026617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101190 0.000000 3 C 1.342233 2.134020 0.000000 4 H 2.138689 2.497402 1.100569 0.000000 5 C 2.425346 3.438691 1.448492 2.186087 0.000000 6 H 3.392598 4.312315 2.185962 2.463350 1.100515 7 C 2.818058 3.919098 2.425514 3.392804 1.342190 8 H 3.919042 5.020077 3.438799 4.312473 2.133981 9 C 2.543888 3.523860 2.893876 3.992269 2.485988 10 H 3.349971 4.257502 3.746785 4.831670 3.248041 11 H 3.227009 4.118176 3.607543 4.665118 3.166373 12 C 1.482171 2.192620 2.485766 3.494649 2.893188 13 H 2.127914 2.478228 3.254146 4.172322 3.752189 14 H 2.116362 2.543459 3.158796 4.087224 3.599379 15 H 4.146827 4.265874 4.603196 5.059085 5.056065 16 C 4.068572 4.374083 4.202688 4.600168 4.471242 17 C 4.507800 5.086136 4.424762 4.943706 4.242937 18 H 4.990137 5.655285 5.010502 5.683358 4.635012 19 C 4.859761 5.497472 4.354146 4.637894 4.005630 20 O 5.640446 6.389642 4.940026 5.194945 4.282878 21 O 4.665130 5.088134 4.091829 4.064539 4.137759 22 C 4.154092 4.342582 3.964489 3.996554 4.402801 23 O 4.399461 4.310355 4.248287 4.017400 4.986246 6 7 8 9 10 6 H 0.000000 7 C 2.138504 0.000000 8 H 2.497180 1.101172 0.000000 9 C 3.494743 1.482206 2.192523 0.000000 10 H 4.164651 2.125695 2.475851 1.125117 0.000000 11 H 4.096199 2.118647 2.545310 1.126021 1.801476 12 C 3.991354 2.543652 3.523474 1.521597 2.165189 13 H 4.838143 3.352562 4.260322 2.166382 2.814250 14 H 4.654976 3.223125 4.113495 2.169139 2.262398 15 H 5.779539 5.027118 5.733437 4.550690 5.550424 16 C 5.049012 4.544400 5.169185 4.384046 5.453658 17 C 4.704719 4.100929 4.462925 4.140446 5.150484 18 H 5.149815 4.173096 4.351617 4.055794 4.920931 19 C 4.114165 4.185275 4.431639 4.715545 5.742039 20 O 4.129550 4.426128 4.397294 5.213722 6.137173 21 O 4.186641 4.697988 5.169068 5.246792 6.344345 22 C 4.751027 4.895323 5.575826 5.071754 6.194585 23 O 5.299554 5.673692 6.459419 5.830009 6.943741 11 12 13 14 15 11 H 0.000000 12 C 2.170599 0.000000 13 H 2.266550 1.124891 0.000000 14 H 2.952131 1.126335 1.801645 0.000000 15 H 3.984478 4.166006 3.446739 5.156544 0.000000 16 C 3.850126 4.242763 3.775568 5.328345 1.090231 17 C 3.454274 4.474199 4.173629 5.587473 2.216516 18 H 3.154349 4.634466 4.283929 5.689600 2.761340 19 C 4.270463 5.147414 5.121937 6.262410 3.379260 20 O 4.806587 5.893572 6.012232 6.970130 4.564814 21 O 5.007740 5.322526 5.313211 6.411409 3.382636 22 C 4.806189 4.804473 4.570700 5.868115 2.267883 23 O 5.710115 5.295434 5.067642 6.261454 2.925440 16 17 18 19 20 16 C 0.000000 17 C 1.348683 0.000000 18 H 2.216444 1.090236 0.000000 19 C 2.303735 1.497306 2.267954 0.000000 20 O 3.504497 2.506897 2.925645 1.216717 0.000000 21 O 2.356143 2.356152 3.382699 1.409229 2.241673 22 C 1.497296 2.303680 3.379188 2.272703 3.403797 23 O 2.506846 3.504457 4.564734 3.403869 4.446527 21 22 23 21 O 0.000000 22 C 1.409133 0.000000 23 O 2.241664 1.216755 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): 1.1073751 0.5341741 0.4648431 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 434.1148381051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000466 0.000004 0.000162 Rot= 1.000000 -0.000028 0.000014 0.000021 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) = -0.939259479060E-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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.07D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.31D-05 Max=8.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.62D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.13D-07 Max=4.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.13D-08 Max=7.00D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.07D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.85D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151241 -0.000009365 -0.000053813 2 1 0.000003543 -0.000014708 -0.000010378 3 6 0.000054494 -0.000012391 -0.000029664 4 1 0.000006050 -0.000015029 -0.000030481 5 6 0.000200389 0.000019664 0.000078926 6 1 0.000029999 0.000008502 0.000004771 7 6 0.000242858 0.000003013 0.000050600 8 1 0.000028506 0.000013842 0.000011837 9 6 0.000082418 0.000025177 -0.000105569 10 1 -0.000131001 0.000043592 -0.000031797 11 1 0.000038766 0.000068485 0.000123755 12 6 0.000406830 0.000001585 0.000127920 13 1 0.000116226 -0.000057869 0.000171161 14 1 -0.000145286 -0.000078529 0.000023996 15 1 -0.000018653 -0.000000685 -0.000006588 16 6 -0.000185262 0.000002399 -0.000071460 17 6 -0.000175657 0.000001431 -0.000066885 18 1 -0.000017191 0.000000611 -0.000006416 19 6 -0.000122712 0.000000573 -0.000036309 20 8 -0.000135618 0.000001215 -0.000032195 21 8 -0.000129277 -0.000000143 -0.000026759 22 6 -0.000136064 -0.000000249 -0.000041686 23 8 -0.000164602 -0.000001120 -0.000042967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406830 RMS 0.000095992 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000157 at pt 15 Maximum DWI gradient std dev = 0.205103746 at pt 73 Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25873 NET REACTION COORDINATE UP TO THIS POINT = 17.86122 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.124807 1.408570 0.745527 2 1 0 2.101764 2.509011 0.713931 3 6 0 1.454573 0.721468 1.683829 4 1 0 0.852076 1.225481 2.454674 5 6 0 1.502066 -0.726032 1.714014 6 1 0 0.978374 -1.233560 2.538184 7 6 0 2.163618 -1.409137 0.766747 8 1 0 2.206151 -2.509386 0.776687 9 6 0 2.866768 -0.756154 -0.363060 10 1 0 3.904343 -1.185004 -0.434915 11 1 0 2.337225 -1.047562 -1.313232 12 6 0 2.965775 0.760329 -0.288733 13 1 0 2.701659 1.193233 -1.292717 14 1 0 4.035771 1.050914 -0.089856 15 1 0 -0.619258 1.382384 -2.381501 16 6 0 -1.070823 0.675387 -1.685186 17 6 0 -1.066626 -0.673289 -1.683612 18 1 0 -0.609773 -1.378944 -2.377842 19 6 0 -1.838973 -1.136362 -0.487379 20 8 0 -2.131174 -2.223602 -0.025956 21 8 0 -2.299840 -0.000559 0.207965 22 6 0 -1.844559 1.136337 -0.489043 23 8 0 -2.140314 2.222908 -0.028188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101136 0.000000 3 C 1.342287 2.134214 0.000000 4 H 2.138820 2.497870 1.100561 0.000000 5 C 2.425345 3.438794 1.448593 2.186199 0.000000 6 H 3.392459 4.312394 2.186052 2.463698 1.100497 7 C 2.818054 3.918993 2.425544 3.392706 1.342237 8 H 3.918925 5.019876 3.438924 4.312586 2.134168 9 C 2.542735 3.522278 2.892649 3.990675 2.485469 10 H 3.359586 4.267891 3.758336 4.845256 3.255685 11 H 3.211883 4.100493 3.590392 4.644299 3.156753 12 C 1.482275 2.193113 2.485205 3.494335 2.891835 13 H 2.129217 2.473415 3.261535 4.179107 3.763380 14 H 2.116026 2.551962 3.149139 4.079341 3.582059 15 H 4.160394 4.272581 4.611344 5.057473 5.071358 16 C 4.081418 4.379869 4.210702 4.597672 4.487571 17 C 4.518860 5.090574 4.431867 4.940866 4.259674 18 H 5.000360 5.659302 5.017014 5.680955 4.650747 19 C 4.869116 5.501027 4.360404 4.634191 4.022070 20 O 5.648118 6.392403 4.945137 5.191289 4.297749 21 O 4.674625 5.091960 4.098184 4.060228 4.153190 22 C 4.165830 4.347970 3.972123 3.993151 4.418345 23 O 4.410560 4.315996 4.255412 4.014208 4.999845 6 7 8 9 10 6 H 0.000000 7 C 2.138603 0.000000 8 H 2.497608 1.101116 0.000000 9 C 3.494448 1.482319 2.193003 0.000000 10 H 4.171687 2.127052 2.470997 1.125006 0.000000 11 H 4.088334 2.118298 2.553795 1.126127 1.801719 12 C 3.989589 2.542455 3.521816 1.521528 2.164855 13 H 4.851272 3.362024 4.270521 2.166018 2.799694 14 H 4.633907 3.207893 4.095625 2.169494 2.266201 15 H 5.796455 5.044646 5.753517 4.560682 5.553705 16 C 5.067557 4.562765 5.190583 4.393398 5.456786 17 C 4.724350 4.120705 4.487247 4.149977 5.150886 18 H 5.168236 4.192976 4.377028 4.066147 4.918315 19 C 4.135326 4.203329 4.454894 4.722712 5.743762 20 O 4.150215 4.442631 4.420215 5.219815 6.137866 21 O 4.206768 4.713681 5.188605 5.252698 6.348866 22 C 4.769640 4.911408 5.594785 5.078779 6.200115 23 O 5.315980 5.687487 6.475661 5.835908 6.951056 11 12 13 14 15 11 H 0.000000 12 C 2.170977 0.000000 13 H 2.270329 1.124787 0.000000 14 H 2.964002 1.126447 1.801939 0.000000 15 H 3.973239 4.197510 3.499960 5.199116 0.000000 16 C 3.836886 4.272168 3.828030 5.363152 1.090234 17 C 3.444338 4.501245 4.223348 5.616706 2.216524 18 H 3.150874 4.661052 4.331186 5.720155 2.761347 19 C 4.257998 5.169381 5.166519 6.281307 3.379272 20 O 4.796534 5.912004 6.052745 6.982675 4.564823 21 O 4.991255 5.343441 5.356508 6.429173 3.382635 22 C 4.789157 4.829164 4.617058 5.894483 2.267884 23 O 5.691719 5.317816 5.109204 6.286605 2.925436 16 17 18 19 20 16 C 0.000000 17 C 1.348683 0.000000 18 H 2.216442 1.090239 0.000000 19 C 2.303742 1.497307 2.267957 0.000000 20 O 3.504500 2.506902 2.925659 1.216710 0.000000 21 O 2.356142 2.356151 3.382702 1.409238 2.241671 22 C 1.497298 2.303676 3.379187 2.272707 3.403790 23 O 2.506846 3.504453 4.564732 3.403874 4.446519 21 22 23 21 O 0.000000 22 C 1.409125 0.000000 23 O 2.241656 1.216756 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): 1.1076459 0.5310723 0.4624969 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 433.7932376704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000440 0.000004 0.000164 Rot= 1.000000 -0.000030 0.000016 0.000023 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) = -0.939848820381E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.32D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.68D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.62D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.11D-07 Max=4.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.11D-08 Max=7.02D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.07D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.94D-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 6 0.000150037 -0.000011042 -0.000070151 2 1 0.000002698 -0.000017614 -0.000012363 3 6 0.000040504 -0.000015645 -0.000039072 4 1 0.000006826 -0.000018052 -0.000035413 5 6 0.000198153 0.000023610 0.000079138 6 1 0.000032024 0.000010649 0.000003260 7 6 0.000244531 0.000003747 0.000040164 8 1 0.000029442 0.000016934 0.000011675 9 6 0.000069726 0.000030630 -0.000131075 10 1 -0.000159180 0.000056114 -0.000031502 11 1 0.000051734 0.000078651 0.000148186 12 6 0.000422557 -0.000001030 0.000124971 13 1 0.000123829 -0.000072177 0.000201709 14 1 -0.000177950 -0.000089075 0.000017041 15 1 -0.000017326 -0.000000509 -0.000006126 16 6 -0.000174017 0.000002306 -0.000065428 17 6 -0.000163670 0.000001641 -0.000060517 18 1 -0.000015729 0.000000495 -0.000005849 19 6 -0.000116533 0.000000479 -0.000033140 20 8 -0.000129188 0.000001065 -0.000029257 21 8 -0.000126506 -0.000000137 -0.000025557 22 6 -0.000130961 -0.000000124 -0.000039115 23 8 -0.000161001 -0.000000916 -0.000041579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422557 RMS 0.000099451 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000203 at pt 15 Maximum DWI gradient std dev = 0.234262153 at pt 275 Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25880 NET REACTION COORDINATE UP TO THIS POINT = 18.12001 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.129553 1.408472 0.744871 2 1 0 2.101378 2.508583 0.708645 3 6 0 1.456576 0.721399 1.681325 4 1 0 0.845858 1.224952 2.445957 5 6 0 1.512225 -0.725798 1.717544 6 1 0 0.994164 -1.232694 2.545623 7 6 0 2.174540 -1.409095 0.770863 8 1 0 2.223124 -2.508982 0.784509 9 6 0 2.867039 -0.755305 -0.365217 10 1 0 3.898611 -1.193982 -0.458729 11 1 0 2.317797 -1.032586 -1.308510 12 6 0 2.983351 0.759187 -0.278345 13 1 0 2.745041 1.201787 -1.284407 14 1 0 4.052426 1.035447 -0.055096 15 1 0 -0.629214 1.382537 -2.385639 16 6 0 -1.079232 0.675488 -1.688371 17 6 0 -1.074511 -0.673186 -1.686551 18 1 0 -0.618596 -1.378790 -2.381455 19 6 0 -1.844696 -1.136345 -0.488957 20 8 0 -2.135952 -2.223599 -0.026991 21 8 0 -2.304616 -0.000576 0.207090 22 6 0 -1.851017 1.136356 -0.490934 23 8 0 -2.146327 2.222899 -0.029724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101067 0.000000 3 C 1.342354 2.134456 0.000000 4 H 2.138982 2.498457 1.100548 0.000000 5 C 2.425344 3.438923 1.448719 2.186334 0.000000 6 H 3.392282 4.312489 2.186164 2.464133 1.100476 7 C 2.818046 3.918854 2.425575 3.392571 1.342296 8 H 3.918772 5.019615 3.439075 4.312718 2.134403 9 C 2.541282 3.520281 2.891089 3.988645 2.484810 10 H 3.369123 4.278060 3.769887 4.858780 3.263464 11 H 3.195400 4.081131 3.571733 4.621592 3.146437 12 C 1.482401 2.193720 2.484507 3.493942 2.890149 13 H 2.130614 2.468659 3.269018 4.186054 3.774536 14 H 2.115783 2.561253 3.138825 4.071027 3.563264 15 H 4.172716 4.277699 4.618206 5.054205 5.085956 16 C 4.093194 4.384313 4.217497 4.593533 4.503278 17 C 4.528922 5.093809 4.437776 4.936433 4.275726 18 H 5.009498 5.662035 5.022282 5.676971 4.665682 19 C 4.877815 5.503749 4.365746 4.629095 4.038083 20 O 5.655285 6.394503 4.949506 5.186440 4.312308 21 O 4.683639 5.095117 4.103801 4.054618 4.168416 22 C 4.176864 4.352404 3.978828 3.988272 4.433553 23 O 4.421136 4.320857 4.261820 4.009746 5.013259 6 7 8 9 10 6 H 0.000000 7 C 2.138733 0.000000 8 H 2.498155 1.101044 0.000000 9 C 3.494074 1.482456 2.193600 0.000000 10 H 4.178929 2.128519 2.466196 1.124866 0.000000 11 H 4.079999 2.118036 2.563091 1.126213 1.801986 12 C 3.987386 2.540956 3.519735 1.521434 2.164512 13 H 4.864298 3.371396 4.280493 2.165641 2.784273 14 H 4.610983 3.191308 4.076059 2.169817 2.270888 15 H 5.813100 5.061398 5.773178 4.569055 5.554515 16 C 5.085945 4.580432 5.211674 4.401246 5.457643 17 C 4.743813 4.139659 4.511173 4.157943 5.148857 18 H 5.186370 4.211845 4.401822 4.074752 4.912860 19 C 4.156571 4.220877 4.478059 4.728737 5.743676 20 O 4.171074 4.458736 4.443143 5.224960 6.136975 21 O 4.227150 4.729123 5.208257 5.257677 6.351973 22 C 4.788333 4.927125 5.613722 5.084707 6.204010 23 O 5.332562 5.701071 6.491978 5.840899 6.957040 11 12 13 14 15 11 H 0.000000 12 C 2.171326 0.000000 13 H 2.274982 1.124655 0.000000 14 H 2.976028 1.126535 1.802257 0.000000 15 H 3.959532 4.228460 3.554008 5.241150 0.000000 16 C 3.821206 4.301135 3.881397 5.397321 1.090237 17 C 3.432176 4.527801 4.273899 5.645046 2.216531 18 H 3.145388 4.687007 4.379148 5.749689 2.761350 19 C 4.243675 5.191092 5.212033 6.299282 3.379284 20 O 4.785048 5.930215 6.094133 6.994154 4.564833 21 O 4.972805 5.364278 5.400859 6.446244 3.382635 22 C 4.769879 4.853716 4.664507 5.920369 2.267888 23 O 5.671145 5.340212 5.151930 6.311515 2.925436 16 17 18 19 20 16 C 0.000000 17 C 1.348683 0.000000 18 H 2.216441 1.090242 0.000000 19 C 2.303750 1.497309 2.267961 0.000000 20 O 3.504504 2.506907 2.925675 1.216703 0.000000 21 O 2.356141 2.356150 3.382707 1.409248 2.241668 22 C 1.497299 2.303672 3.379185 2.272711 3.403783 23 O 2.506847 3.504451 4.564730 3.403879 4.446511 21 22 23 21 O 0.000000 22 C 1.409116 0.000000 23 O 2.241646 1.216757 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): 1.1080404 0.5281376 0.4602657 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 433.4942326961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000420 0.000005 0.000168 Rot= 1.000000 -0.000032 0.000018 0.000024 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) = -0.940436079430E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-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=2.66D-03 Max=3.39D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.82D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.62D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.10D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.10D-08 Max=7.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.09D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.95D-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 6 0.000150484 -0.000012373 -0.000079578 2 1 0.000002553 -0.000019599 -0.000013530 3 6 0.000032029 -0.000017924 -0.000044823 4 1 0.000008046 -0.000020296 -0.000038662 5 6 0.000192957 0.000026429 0.000077093 6 1 0.000032957 0.000012305 0.000001642 7 6 0.000240839 0.000004333 0.000029942 8 1 0.000029494 0.000019135 0.000011040 9 6 0.000061921 0.000035519 -0.000146413 10 1 -0.000177591 0.000065937 -0.000028099 11 1 0.000063855 0.000084036 0.000164607 12 6 0.000426642 -0.000004373 0.000120441 13 1 0.000124436 -0.000083272 0.000222424 14 1 -0.000200899 -0.000094300 0.000008104 15 1 -0.000016070 -0.000000370 -0.000005640 16 6 -0.000162999 0.000002197 -0.000059563 17 6 -0.000152136 0.000001780 -0.000054424 18 1 -0.000014360 0.000000407 -0.000005270 19 6 -0.000110768 0.000000407 -0.000030293 20 8 -0.000123378 0.000000945 -0.000026747 21 8 -0.000124131 -0.000000129 -0.000024817 22 6 -0.000126082 -0.000000040 -0.000036814 23 8 -0.000157800 -0.000000753 -0.000040621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426642 RMS 0.000101105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000237 at pt 15 Maximum DWI gradient std dev = 0.260832711 at pt 272 Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 18.37887 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.134272 1.408359 0.744045 2 1 0 2.100975 2.508074 0.703000 3 6 0 1.458386 0.721301 1.678525 4 1 0 0.839254 1.224291 2.436707 5 6 0 1.522338 -0.725531 1.720939 6 1 0 1.010087 -1.231681 2.553044 7 6 0 2.185354 -1.409039 0.774801 8 1 0 2.240173 -2.508495 0.792160 9 6 0 2.866946 -0.754271 -0.367500 10 1 0 3.891925 -1.202622 -0.483006 11 1 0 2.298002 -1.016771 -1.303385 12 6 0 3.000926 0.757849 -0.267732 13 1 0 2.788984 1.209980 -1.275276 14 1 0 4.068407 1.019133 -0.019902 15 1 0 -0.638726 1.382692 -2.389470 16 6 0 -1.087335 0.675593 -1.691339 17 6 0 -1.082057 -0.673079 -1.689257 18 1 0 -0.626922 -1.378631 -2.384731 19 6 0 -1.850296 -1.136326 -0.490446 20 8 0 -2.140653 -2.223596 -0.027968 21 8 0 -2.309436 -0.000594 0.206196 22 6 0 -1.857416 1.136377 -0.492772 23 8 0 -2.152398 2.222890 -0.031279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100984 0.000000 3 C 1.342432 2.134743 0.000000 4 H 2.139172 2.499156 1.100529 0.000000 5 C 2.425340 3.439073 1.448866 2.186489 0.000000 6 H 3.392061 4.312594 2.186297 2.464654 1.100449 7 C 2.818029 3.918680 2.425602 3.392395 1.342367 8 H 3.918581 5.019292 3.439246 4.312864 2.134684 9 C 2.539550 3.517894 2.889217 3.986204 2.484024 10 H 3.378198 4.287584 3.780980 4.871697 3.271075 11 H 3.178055 4.060657 3.552131 4.597673 3.135763 12 C 1.482547 2.194430 2.483683 3.493478 2.888157 13 H 2.132055 2.464139 3.276315 4.192907 3.785221 14 H 2.115653 2.571054 3.128189 4.062566 3.543564 15 H 4.184387 4.282035 4.624273 5.049902 5.100026 16 C 4.104485 4.388186 4.223597 4.588419 4.518538 17 C 4.538515 5.096501 4.442984 4.931028 4.291277 18 H 5.018042 5.664096 5.026755 5.671961 4.679998 19 C 4.886326 5.506225 4.370651 4.623248 4.053842 20 O 5.662340 6.396439 4.953546 5.180965 4.326705 21 O 4.692650 5.098231 4.109180 4.048428 4.183595 22 C 4.187751 4.356637 3.985142 3.982663 4.448590 23 O 4.431718 4.325700 4.268015 4.004764 5.026642 6 7 8 9 10 6 H 0.000000 7 C 2.138891 0.000000 8 H 2.498815 1.100959 0.000000 9 C 3.493626 1.482613 2.194301 0.000000 10 H 4.186100 2.130040 2.461633 1.124696 0.000000 11 H 4.071481 2.117881 2.572915 1.126269 1.802263 12 C 3.984777 2.539180 3.517260 1.521319 2.164178 13 H 4.876701 3.380302 4.289818 2.165275 2.768540 14 H 4.586887 3.173871 4.055372 2.170091 2.276358 15 H 5.829406 5.077578 5.792423 4.576539 5.553850 16 C 5.104082 4.597611 5.232446 4.408333 5.457178 17 C 4.763005 4.158028 4.534688 4.165124 5.145479 18 H 5.204134 4.229948 4.425998 4.082420 4.905865 19 C 4.177764 4.238124 4.501096 4.734285 5.742609 20 O 4.191978 4.474626 4.466029 5.229747 6.135262 21 O 4.247646 4.744488 5.227988 5.262327 6.354270 22 C 4.807001 4.942658 5.632617 5.090170 6.206926 23 O 5.349214 5.714609 6.508358 5.845540 6.962185 11 12 13 14 15 11 H 0.000000 12 C 2.171625 0.000000 13 H 2.280411 1.124493 0.000000 14 H 2.987736 1.126590 1.802584 0.000000 15 H 3.944791 4.259022 3.608387 5.282436 0.000000 16 C 3.804617 4.329815 3.935039 5.430782 1.090241 17 C 3.419331 4.554013 4.324610 5.672531 2.216537 18 H 3.139336 4.712484 4.427212 5.778217 2.761352 19 C 4.228894 5.212663 5.257760 6.316523 3.379297 20 O 4.773340 5.948305 6.135678 7.004840 4.564843 21 O 4.953780 5.385145 5.445561 6.462804 3.382637 22 C 4.749804 4.878259 4.712405 5.945816 2.267893 23 O 5.649754 5.362742 5.195264 6.336211 2.925441 16 17 18 19 20 16 C 0.000000 17 C 1.348684 0.000000 18 H 2.216440 1.090245 0.000000 19 C 2.303759 1.497310 2.267966 0.000000 20 O 3.504508 2.506912 2.925693 1.216696 0.000000 21 O 2.356141 2.356149 3.382712 1.409258 2.241665 22 C 1.497301 2.303669 3.379184 2.272716 3.403775 23 O 2.506848 3.504448 4.564730 3.403885 4.446503 21 22 23 21 O 0.000000 22 C 1.409107 0.000000 23 O 2.241637 1.216758 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): 1.1085482 0.5252863 0.4580876 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 433.2083811843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000413 0.000005 0.000175 Rot= 1.000000 -0.000033 0.000019 0.000024 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) = -0.941006579151E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-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=2.66D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=8.90D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.75D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.09D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=7.08D-08 Max=7.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.11D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.95D-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 6 0.000152254 -0.000013301 -0.000080692 2 1 0.000003231 -0.000020308 -0.000013606 3 6 0.000029922 -0.000018599 -0.000046105 4 1 0.000009763 -0.000021481 -0.000039823 5 6 0.000183020 0.000027561 0.000071691 6 1 0.000032186 0.000013075 0.000000100 7 6 0.000229869 0.000004655 0.000020775 8 1 0.000028317 0.000020008 0.000009909 9 6 0.000061305 0.000039404 -0.000148656 10 1 -0.000182703 0.000071461 -0.000021868 11 1 0.000073347 0.000083495 0.000169934 12 6 0.000415842 -0.000007313 0.000113103 13 1 0.000117634 -0.000089801 0.000230626 14 1 -0.000211465 -0.000093294 -0.000001958 15 1 -0.000014866 -0.000000276 -0.000005117 16 6 -0.000152128 0.000002060 -0.000053799 17 6 -0.000141091 0.000001841 -0.000048576 18 1 -0.000013088 0.000000342 -0.000004686 19 6 -0.000105337 0.000000346 -0.000027705 20 8 -0.000118060 0.000000869 -0.000024561 21 8 -0.000121958 -0.000000113 -0.000024409 22 6 -0.000121262 0.000000004 -0.000034660 23 8 -0.000154732 -0.000000632 -0.000039915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415842 RMS 0.000099647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000249 at pt 15 Maximum DWI gradient std dev = 0.280476295 at pt 270 Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25888 NET REACTION COORDINATE UP TO THIS POINT = 18.63775 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.139385 1.408235 0.743259 2 1 0 2.101208 2.507507 0.697393 3 6 0 1.460387 0.721185 1.675609 4 1 0 0.832885 1.223532 2.427272 5 6 0 1.532430 -0.725238 1.724136 6 1 0 1.025849 -1.230550 2.560169 7 6 0 2.196136 -1.408972 0.778533 8 1 0 2.257103 -2.507945 0.799456 9 6 0 2.867138 -0.753091 -0.369608 10 1 0 3.885184 -1.210635 -0.506485 11 1 0 2.279360 -1.000676 -1.297910 12 6 0 3.018535 0.756351 -0.257025 13 1 0 2.832656 1.217522 -1.265407 14 1 0 4.083783 1.002533 0.014792 15 1 0 -0.648096 1.382850 -2.393110 16 6 0 -1.095397 0.675700 -1.694185 17 6 0 -1.089526 -0.672969 -1.691821 18 1 0 -0.635048 -1.378466 -2.387785 19 6 0 -1.855981 -1.136307 -0.491901 20 8 0 -2.145458 -2.223593 -0.028928 21 8 0 -2.314484 -0.000613 0.205242 22 6 0 -1.863979 1.136398 -0.494621 23 8 0 -2.158749 2.222879 -0.032915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100890 0.000000 3 C 1.342518 2.135065 0.000000 4 H 2.139383 2.499943 1.100504 0.000000 5 C 2.425329 3.439236 1.449029 2.186657 0.000000 6 H 3.391800 4.312702 2.186444 2.465242 1.100416 7 C 2.817999 3.918469 2.425622 3.392178 1.342447 8 H 3.918352 5.018912 3.439430 4.313016 2.135001 9 C 2.537603 3.515201 2.887101 3.983436 2.483140 10 H 3.386467 4.296100 3.791188 4.883507 3.278221 11 H 3.160508 4.039841 3.532327 4.573442 3.125144 12 C 1.482708 2.195210 2.482768 3.492961 2.885933 13 H 2.133480 2.460013 3.283147 4.199405 3.795032 14 H 2.115642 2.580987 3.117640 4.054287 3.523699 15 H 4.196130 4.286576 4.630117 5.045272 5.113750 16 C 4.116011 4.392430 4.229611 4.583099 4.533543 17 C 4.548284 5.099466 4.448068 4.925374 4.306523 18 H 5.026591 5.666234 5.030959 5.666568 4.693885 19 C 4.895228 5.509186 4.375690 4.617402 4.069536 20 O 5.669773 6.398829 4.957750 5.175530 4.341101 21 O 4.702261 5.102079 4.114927 4.042509 4.198912 22 C 4.199186 4.361598 3.991705 3.977200 4.463649 23 O 4.442977 4.331465 4.274609 4.000135 5.040180 6 7 8 9 10 6 H 0.000000 7 C 2.139073 0.000000 8 H 2.499567 1.100861 0.000000 9 C 3.493122 1.482785 2.195077 0.000000 10 H 4.192918 2.131547 2.457467 1.124500 0.000000 11 H 4.063115 2.117840 2.582885 1.126288 1.802528 12 C 3.981853 2.537192 3.514478 1.521188 2.163873 13 H 4.888010 3.388410 4.298142 2.164939 2.753130 14 H 4.562517 3.156243 4.034342 2.170301 2.282386 15 H 5.845248 5.093452 5.811277 4.584068 5.553031 16 C 5.121816 4.614584 5.252913 4.415612 5.456655 17 C 4.781749 4.176113 4.557797 4.172512 5.142164 18 H 5.221370 4.247600 4.449580 4.090164 4.898975 19 C 4.198685 4.255349 4.523986 4.740217 5.741665 20 O 4.212689 4.490550 4.488833 5.234937 6.133743 21 O 4.268050 4.760024 5.247781 5.267436 6.356619 22 C 4.825483 4.958262 5.651476 5.096005 6.209797 23 O 5.365810 5.728334 6.524820 5.850581 6.967239 11 12 13 14 15 11 H 0.000000 12 C 2.171857 0.000000 13 H 2.286393 1.124306 0.000000 14 H 2.998662 1.126607 1.802900 0.000000 15 H 3.930732 4.289469 3.662606 5.322904 0.000000 16 C 3.788965 4.358482 3.988361 5.463636 1.090246 17 C 3.407631 4.580148 4.374848 5.699382 2.216543 18 H 3.134378 4.737747 4.474803 5.805936 2.761352 19 C 4.215339 5.234331 5.303031 6.333416 3.379310 20 O 4.762862 5.966483 6.176713 7.015215 4.564853 21 O 4.935888 5.406272 5.489965 6.479228 3.382641 22 C 4.730709 4.903042 4.760155 5.971037 2.267900 23 O 5.629238 5.385647 5.238693 6.360874 2.925448 16 17 18 19 20 16 C 0.000000 17 C 1.348684 0.000000 18 H 2.216439 1.090248 0.000000 19 C 2.303768 1.497312 2.267971 0.000000 20 O 3.504513 2.506919 2.925711 1.216689 0.000000 21 O 2.356140 2.356148 3.382717 1.409268 2.241661 22 C 1.497302 2.303666 3.379183 2.272721 3.403769 23 O 2.506850 3.504447 4.564730 3.403890 4.446494 21 22 23 21 O 0.000000 22 C 1.409098 0.000000 23 O 2.241626 1.216759 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): 1.1091543 0.5224136 0.4558831 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 432.9232838373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000425 0.000005 0.000184 Rot= 1.000000 -0.000033 0.000021 0.000024 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) = -0.941541319138E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-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=2.66D-03 Max=3.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=8.95D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=2.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.07D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=7.06D-08 Max=7.08D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.13D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.96D-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 6 0.000154311 -0.000013763 -0.000072827 2 1 0.000004692 -0.000019401 -0.000012421 3 6 0.000034368 -0.000017060 -0.000042625 4 1 0.000011821 -0.000021304 -0.000038568 5 6 0.000167236 0.000026471 0.000062253 6 1 0.000029238 0.000012557 -0.000001058 7 6 0.000210683 0.000004578 0.000013851 8 1 0.000025700 0.000019139 0.000008364 9 6 0.000069201 0.000041692 -0.000135990 10 1 -0.000171740 0.000071046 -0.000013835 11 1 0.000077896 0.000076486 0.000161629 12 6 0.000388385 -0.000008637 0.000102376 13 1 0.000103935 -0.000090364 0.000224052 14 1 -0.000207264 -0.000085720 -0.000011610 15 1 -0.000013701 -0.000000224 -0.000004559 16 6 -0.000141371 0.000001877 -0.000048112 17 6 -0.000130605 0.000001823 -0.000043001 18 1 -0.000011930 0.000000291 -0.000004114 19 6 -0.000100187 0.000000291 -0.000025306 20 8 -0.000113119 0.000000840 -0.000022593 21 8 -0.000119760 -0.000000087 -0.000024138 22 6 -0.000116327 0.000000013 -0.000032529 23 8 -0.000151462 -0.000000543 -0.000039241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388385 RMS 0.000094244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000233 at pt 15 Maximum DWI gradient std dev = 0.293976709 at pt 179 Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25885 NET REACTION COORDINATE UP TO THIS POINT = 18.89660 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.145390 1.408108 0.742770 2 1 0 2.102874 2.506921 0.692355 3 6 0 1.463030 0.721067 1.672798 4 1 0 0.827509 1.222746 2.418098 5 6 0 1.542463 -0.724933 1.727017 6 1 0 1.040949 -1.229367 2.566579 7 6 0 2.206948 -1.408903 0.782015 8 1 0 2.273596 -2.507376 0.806156 9 6 0 2.868471 -0.751844 -0.371166 10 1 0 3.879661 -1.217733 -0.527546 11 1 0 2.263801 -0.985109 -1.292267 12 6 0 3.036219 0.754769 -0.246412 13 1 0 2.874990 1.224120 -1.255031 14 1 0 4.098733 0.986458 0.047815 15 1 0 -0.657658 1.383012 -2.396672 16 6 0 -1.103720 0.675812 -1.696999 17 6 0 -1.097219 -0.672855 -1.694335 18 1 0 -0.643312 -1.378297 -2.390731 19 6 0 -1.861996 -1.136286 -0.493378 20 8 0 -2.150584 -2.223589 -0.029908 21 8 0 -2.319989 -0.000633 0.204187 22 6 0 -1.870972 1.136421 -0.496548 23 8 0 -2.165652 2.222867 -0.034702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100790 0.000000 3 C 1.342606 2.135401 0.000000 4 H 2.139601 2.500770 1.100473 0.000000 5 C 2.425310 3.439399 1.449195 2.186826 0.000000 6 H 3.391510 4.312800 2.186594 2.465859 1.100379 7 C 2.817956 3.918232 2.425630 3.391931 1.342529 8 H 3.918095 5.018493 3.439612 4.313158 2.135332 9 C 2.535565 3.512373 2.884877 3.980518 2.482215 10 H 3.393588 4.303275 3.800074 4.893709 3.284570 11 H 3.143705 4.019812 3.513386 4.550205 3.115140 12 C 1.482872 2.196008 2.481819 3.492423 2.883617 13 H 2.134801 2.456431 3.289206 4.205242 3.803557 14 H 2.115726 2.590501 3.107721 4.046601 3.504725 15 H 4.208777 4.292527 4.636385 5.041171 5.127258 16 C 4.128614 4.398206 4.236247 4.578516 4.548435 17 C 4.558991 5.103710 4.453704 4.920364 4.321606 18 H 5.035846 5.669381 5.035502 5.661588 4.707478 19 C 4.905216 5.513539 4.381538 4.612500 4.085304 20 O 5.678173 6.402444 4.962703 5.170976 4.355611 21 O 4.713198 5.107627 4.121760 4.037920 4.214518 22 C 4.211993 4.368433 3.999269 3.972960 4.478886 23 O 4.455714 4.339310 4.282324 3.996934 5.054038 6 7 8 9 10 6 H 0.000000 7 C 2.139265 0.000000 8 H 2.500363 1.100758 0.000000 9 C 3.492594 1.482958 2.195872 0.000000 10 H 4.199052 2.132947 2.453851 1.124283 0.000000 11 H 4.055333 2.117895 2.592446 1.126262 1.802752 12 C 3.978796 2.535119 3.511564 1.521048 2.163607 13 H 4.897756 3.395386 4.305140 2.164646 2.738839 14 H 4.539173 3.139371 4.014110 2.170434 2.288557 15 H 5.860345 5.109286 5.829706 4.592807 5.553806 16 C 5.138814 4.631638 5.273020 4.424290 5.457767 17 C 4.799672 4.194234 4.580427 4.181353 5.140780 18 H 5.237732 4.265119 4.472500 4.099233 4.894336 19 C 4.218897 4.272851 4.546625 4.747636 5.742336 20 O 4.232742 4.506775 4.511420 5.241508 6.133779 21 O 4.287958 4.776010 5.267556 5.274037 6.360222 22 C 4.843447 4.974216 5.670250 5.103291 6.213918 23 O 5.382088 5.742509 6.541343 5.857006 6.973266 11 12 13 14 15 11 H 0.000000 12 C 2.172007 0.000000 13 H 2.292516 1.124098 0.000000 14 H 3.008300 1.126581 1.803174 0.000000 15 H 3.919519 4.320073 3.715938 5.362464 0.000000 16 C 3.776595 4.387429 4.040559 5.496035 1.090251 17 C 3.399356 4.606506 4.423793 5.725934 2.216548 18 H 3.132496 4.763090 4.521155 5.833144 2.761353 19 C 4.205149 5.256385 5.347024 6.350529 3.379323 20 O 4.755437 5.985016 6.216432 7.025981 4.564863 21 O 4.921352 5.427949 5.533276 6.496060 3.382645 22 C 4.714913 4.928361 4.806989 5.996348 2.267908 23 O 5.611830 5.409214 5.281551 6.385768 2.925458 16 17 18 19 20 16 C 0.000000 17 C 1.348685 0.000000 18 H 2.216439 1.090252 0.000000 19 C 2.303776 1.497314 2.267974 0.000000 20 O 3.504517 2.506925 2.925727 1.216682 0.000000 21 O 2.356140 2.356148 3.382721 1.409277 2.241658 22 C 1.497303 2.303663 3.379184 2.272727 3.403763 23 O 2.506853 3.504445 4.564732 3.403895 4.446484 21 22 23 21 O 0.000000 22 C 1.409091 0.000000 23 O 2.241616 1.216760 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): 1.1098354 0.5193996 0.4535597 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 432.6239568484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000460 0.000004 0.000195 Rot= 1.000000 -0.000031 0.000023 0.000023 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) = -0.942022380266E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-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=2.66D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=9.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=2.33D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.06D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=7.05D-08 Max=7.08D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.15D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.96D-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 6 0.000154299 -0.000013648 -0.000056023 2 1 0.000006642 -0.000016492 -0.000009950 3 6 0.000044414 -0.000012731 -0.000035234 4 1 0.000013604 -0.000019322 -0.000034583 5 6 0.000145846 0.000022596 0.000048701 6 1 0.000023917 0.000010351 -0.000001339 7 6 0.000183751 0.000004016 0.000011020 8 1 0.000021709 0.000016077 0.000006642 9 6 0.000084463 0.000041608 -0.000107537 10 1 -0.000142041 0.000062588 -0.000005969 11 1 0.000073987 0.000062916 0.000137002 12 6 0.000344282 -0.000007490 0.000089769 13 1 0.000084699 -0.000082865 0.000199615 14 1 -0.000184721 -0.000071563 -0.000018072 15 1 -0.000012576 -0.000000209 -0.000003984 16 6 -0.000130804 0.000001633 -0.000042555 17 6 -0.000120842 0.000001712 -0.000037779 18 1 -0.000010898 0.000000247 -0.000003575 19 6 -0.000095298 0.000000232 -0.000023030 20 8 -0.000108496 0.000000865 -0.000020749 21 8 -0.000117263 -0.000000031 -0.000023772 22 6 -0.000111120 -0.000000014 -0.000030281 23 8 -0.000147553 -0.000000475 -0.000038317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344282 RMS 0.000084523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000190 at pt 15 Maximum DWI gradient std dev = 0.297024360 at pt 267 Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25872 NET REACTION COORDINATE UP TO THIS POINT = 19.15532 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.152797 1.407993 0.742881 2 1 0 2.106875 2.506387 0.688579 3 6 0 1.466792 0.720977 1.670358 4 1 0 0.824040 1.222050 2.409790 5 6 0 1.552238 -0.724646 1.729381 6 1 0 1.054523 -1.228254 2.571645 7 6 0 2.217760 -1.408844 0.785166 8 1 0 2.289088 -2.506863 0.811928 9 6 0 2.872008 -0.750662 -0.371719 10 1 0 3.877069 -1.223588 -0.544062 11 1 0 2.253783 -0.971262 -1.286833 12 6 0 3.053899 0.753240 -0.236228 13 1 0 2.914398 1.229454 -1.244625 14 1 0 4.113458 0.972107 0.077557 15 1 0 -0.667697 1.383174 -2.400233 16 6 0 -1.112575 0.675923 -1.699849 17 6 0 -1.105417 -0.672740 -1.696869 18 1 0 -0.652031 -1.378130 -2.393664 19 6 0 -1.868581 -1.136264 -0.494923 20 8 0 -2.156246 -2.223584 -0.030936 21 8 0 -2.326173 -0.000655 0.202994 22 6 0 -1.878638 1.136443 -0.498605 23 8 0 -2.173361 2.222853 -0.036699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100694 0.000000 3 C 1.342687 2.135717 0.000000 4 H 2.139803 2.501551 1.100438 0.000000 5 C 2.425283 3.439544 1.449348 2.186973 0.000000 6 H 3.391220 4.312879 2.186729 2.466436 1.100341 7 C 2.817902 3.917991 2.425624 3.391675 1.342605 8 H 3.917836 5.018077 3.439771 4.313273 2.135642 9 C 2.533652 3.509705 2.882783 3.977758 2.481349 10 H 3.399199 4.308793 3.807154 4.901772 3.289730 11 H 3.129024 4.002234 3.496857 4.529879 3.106531 12 C 1.483018 2.196736 2.480932 3.491915 2.881450 13 H 2.135905 2.453554 3.294122 4.210036 3.810340 14 H 2.115855 2.598795 3.099181 4.040056 3.488171 15 H 4.223147 4.301235 4.643734 5.038608 5.140499 16 C 4.143128 4.406818 4.244227 4.575792 4.563161 17 C 4.571410 5.110385 4.460597 4.917081 4.336475 18 H 5.046528 5.674615 5.041025 5.657993 4.720735 19 C 4.916999 5.520311 4.388906 4.609687 4.101093 20 O 5.688145 6.408162 4.969029 5.168331 4.370171 21 O 4.726196 5.115952 4.130434 4.035938 4.230377 22 C 4.226995 4.378409 4.008605 3.971216 4.494272 23 O 4.470725 4.350499 4.291898 3.996415 5.068222 6 7 8 9 10 6 H 0.000000 7 C 2.139448 0.000000 8 H 2.501118 1.100659 0.000000 9 C 3.492096 1.483114 2.196601 0.000000 10 H 4.204094 2.134121 2.450956 1.124058 0.000000 11 H 4.048718 2.118007 2.600792 1.126189 1.802896 12 C 3.975924 2.533176 3.508823 1.520909 2.163381 13 H 4.905443 3.400877 4.310509 2.164399 2.726708 14 H 4.518754 3.124629 3.996355 2.170479 2.294202 15 H 5.874110 5.125231 5.847474 4.604090 5.558370 16 C 5.154403 4.648944 5.292492 4.435761 5.462649 17 C 4.816031 4.212582 4.602254 4.193091 5.143692 18 H 5.252530 4.282709 4.494446 4.111062 4.894656 19 C 4.237551 4.290817 4.568656 4.757842 5.746524 20 O 4.251253 4.523467 4.533394 5.250617 6.137115 21 O 4.306577 4.792623 5.287014 5.283360 6.366621 22 C 4.860212 4.990694 5.688684 5.113307 6.220930 23 O 5.397484 5.757311 6.557731 5.865986 6.981624 11 12 13 14 15 11 H 0.000000 12 C 2.172065 0.000000 13 H 2.298117 1.123879 0.000000 14 H 3.016062 1.126511 1.803368 0.000000 15 H 3.913831 4.350864 3.767024 5.400728 0.000000 16 C 3.770433 4.416749 4.090248 5.527957 1.090255 17 C 3.397274 4.633228 4.470098 5.752457 2.216552 18 H 3.135980 4.788652 4.564997 5.860071 2.761356 19 C 4.200980 5.279012 5.388466 6.368497 3.379334 20 O 4.753309 6.004103 6.253635 7.037997 4.564872 21 O 4.913009 5.450362 5.574257 6.513896 3.382649 22 C 4.705383 4.954353 4.851637 6.021975 2.267916 23 O 5.600429 5.433583 5.322708 6.411046 2.925470 16 17 18 19 20 16 C 0.000000 17 C 1.348686 0.000000 18 H 2.216441 1.090255 0.000000 19 C 2.303783 1.497314 2.267975 0.000000 20 O 3.504521 2.506930 2.925738 1.216676 0.000000 21 O 2.356139 2.356146 3.382724 1.409286 2.241654 22 C 1.497304 2.303661 3.379185 2.272733 3.403758 23 O 2.506856 3.504444 4.564735 3.403899 4.446474 21 22 23 21 O 0.000000 22 C 1.409085 0.000000 23 O 2.241605 1.216760 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): 1.1105542 0.5161355 0.4510313 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 432.2953116797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\Diels Alder\IRC_ENDO\Endo_QST2_IRC.chk" B after Tr= 0.000521 0.000004 0.000204 Rot= 1.000000 -0.000028 0.000025 0.000021 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) = -0.942440639387E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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=2.66D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.52D-04 Max=5.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.33D-05 Max=9.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=2.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.04D-07 Max=4.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=7.03D-08 Max=7.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.17D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.96D-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 6 0.000148829 -0.000012817 -0.000031948 2 1 0.000008486 -0.000011520 -0.000006480 3 6 0.000057319 -0.000005699 -0.000026454 4 1 0.000013992 -0.000015177 -0.000027834 5 6 0.000121265 0.000015828 0.000032059 6 1 0.000016768 0.000006463 -0.000000442 7 6 0.000152135 0.000003108 0.000013748 8 1 0.000016886 0.000010775 0.000005075 9 6 0.000102366 0.000038053 -0.000065014 10 1 -0.000093921 0.000044769 -0.000000807 11 1 0.000058444 0.000043924 0.000095666 12 6 0.000287188 -0.000004040 0.000079325 13 1 0.000062616 -0.000065332 0.000155163 14 1 -0.000140864 -0.000051818 -0.000017690 15 1 -0.000011514 -0.000000217 -0.000003429 16 6 -0.000120719 0.000001326 -0.000037298 17 6 -0.000112058 0.000001491 -0.000033061 18 1 -0.000010014 0.000000205 -0.000003094 19 6 -0.000090716 0.000000159 -0.000020844 20 8 -0.000104230 0.000000941 -0.000018960 21 8 -0.000114192 0.000000061 -0.000023041 22 6 -0.000105547 -0.000000058 -0.000027831 23 8 -0.000142520 -0.000000424 -0.000036810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287188 RMS 0.000071339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000128 at pt 13 Maximum DWI gradient std dev = 0.274451197 at pt 267 Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25844 NET REACTION COORDINATE UP TO THIS POINT = 19.41376 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001494 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.051504 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04274 -19.41376 2 -0.04270 -19.15532 3 -0.04265 -18.89660 4 -0.04260 -18.63775 5 -0.04254 -18.37887 6 -0.04248 -18.12001 7 -0.04242 -17.86122 8 -0.04236 -17.60248 9 -0.04231 -17.34379 10 -0.04225 -17.08510 11 -0.04219 -16.82638 12 -0.04213 -16.56761 13 -0.04207 -16.30881 14 -0.04200 -16.04998 15 -0.04193 -15.79113 16 -0.04186 -15.53227 17 -0.04178 -15.27340 18 -0.04170 -15.01452 19 -0.04161 -14.75564 20 -0.04152 -14.49676 21 -0.04141 -14.23788 22 -0.04131 -13.97899 23 -0.04119 -13.72010 24 -0.04107 -13.46122 25 -0.04094 -13.20232 26 -0.04080 -12.94343 27 -0.04066 -12.68454 28 -0.04050 -12.42565 29 -0.04033 -12.16676 30 -0.04016 -11.90786 31 -0.03997 -11.64897 32 -0.03977 -11.39007 33 -0.03955 -11.13118 34 -0.03933 -10.87229 35 -0.03909 -10.61339 36 -0.03884 -10.35450 37 -0.03858 -10.09561 38 -0.03830 -9.83671 39 -0.03801 -9.57782 40 -0.03770 -9.31893 41 -0.03738 -9.06004 42 -0.03704 -8.80115 43 -0.03669 -8.54226 44 -0.03632 -8.28337 45 -0.03594 -8.02448 46 -0.03554 -7.76560 47 -0.03511 -7.50671 48 -0.03468 -7.24783 49 -0.03422 -6.98895 50 -0.03374 -6.73007 51 -0.03323 -6.47120 52 -0.03271 -6.21232 53 -0.03215 -5.95345 54 -0.03157 -5.69458 55 -0.03096 -5.43571 56 -0.03031 -5.17684 57 -0.02962 -4.91797 58 -0.02889 -4.65911 59 -0.02811 -4.40024 60 -0.02726 -4.14137 61 -0.02635 -3.88251 62 -0.02536 -3.62364 63 -0.02428 -3.36478 64 -0.02309 -3.10591 65 -0.02176 -2.84704 66 -0.02030 -2.58818 67 -0.01866 -2.32931 68 -0.01684 -2.07045 69 -0.01482 -1.81161 70 -0.01259 -1.55278 71 -0.01017 -1.29398 72 -0.00761 -1.03520 73 -0.00500 -0.77642 74 -0.00259 -0.51764 75 -0.00074 -0.25886 76 0.00000 0.00000 77 -0.00088 0.25891 78 -0.00359 0.51775 79 -0.00797 0.77660 80 -0.01365 1.03544 81 -0.02032 1.29429 82 -0.02773 1.55314 83 -0.03573 1.81199 84 -0.04416 2.07086 85 -0.05291 2.32973 86 -0.06179 2.58860 87 -0.07062 2.84748 88 -0.07912 3.10635 89 -0.08700 3.36521 90 -0.09390 3.62403 91 -0.09945 3.88271 92 -0.10337 4.14084 93 -0.10564 4.39681 94 -0.10676 4.64917 95 -0.10736 4.90272 96 -0.10778 5.15969 97 -0.10810 5.41796 98 -0.10834 5.67674 99 -0.10852 5.93560 100 -0.10862 6.19441 101 -0.10867 6.45224 -------------------------------------------------------------------------- Total number of points: 100 Total number of gradient calculations: 101 Total number of Hessian calculations: 101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.152797 1.407993 0.742881 2 1 0 2.106875 2.506387 0.688579 3 6 0 1.466792 0.720977 1.670358 4 1 0 0.824040 1.222050 2.409790 5 6 0 1.552238 -0.724646 1.729381 6 1 0 1.054523 -1.228254 2.571645 7 6 0 2.217760 -1.408844 0.785166 8 1 0 2.289088 -2.506863 0.811928 9 6 0 2.872008 -0.750662 -0.371719 10 1 0 3.877069 -1.223588 -0.544062 11 1 0 2.253783 -0.971262 -1.286833 12 6 0 3.053899 0.753240 -0.236228 13 1 0 2.914398 1.229454 -1.244625 14 1 0 4.113458 0.972107 0.077557 15 1 0 -0.667697 1.383174 -2.400233 16 6 0 -1.112575 0.675923 -1.699849 17 6 0 -1.105417 -0.672740 -1.696869 18 1 0 -0.652031 -1.378130 -2.393664 19 6 0 -1.868581 -1.136264 -0.494923 20 8 0 -2.156246 -2.223584 -0.030936 21 8 0 -2.326173 -0.000655 0.202994 22 6 0 -1.878638 1.136443 -0.498605 23 8 0 -2.173361 2.222853 -0.036699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100694 0.000000 3 C 1.342687 2.135717 0.000000 4 H 2.139803 2.501551 1.100438 0.000000 5 C 2.425283 3.439544 1.449348 2.186973 0.000000 6 H 3.391220 4.312879 2.186729 2.466436 1.100341 7 C 2.817902 3.917991 2.425624 3.391675 1.342605 8 H 3.917836 5.018077 3.439771 4.313273 2.135642 9 C 2.533652 3.509705 2.882783 3.977758 2.481349 10 H 3.399199 4.308793 3.807154 4.901772 3.289730 11 H 3.129024 4.002234 3.496857 4.529879 3.106531 12 C 1.483018 2.196736 2.480932 3.491915 2.881450 13 H 2.135905 2.453554 3.294122 4.210036 3.810340 14 H 2.115855 2.598795 3.099181 4.040056 3.488171 15 H 4.223147 4.301235 4.643734 5.038608 5.140499 16 C 4.143128 4.406818 4.244227 4.575792 4.563161 17 C 4.571410 5.110385 4.460597 4.917081 4.336475 18 H 5.046528 5.674615 5.041025 5.657993 4.720735 19 C 4.916999 5.520311 4.388906 4.609687 4.101093 20 O 5.688145 6.408162 4.969029 5.168331 4.370171 21 O 4.726196 5.115952 4.130434 4.035938 4.230377 22 C 4.226995 4.378409 4.008605 3.971216 4.494272 23 O 4.470725 4.350499 4.291898 3.996415 5.068222 6 7 8 9 10 6 H 0.000000 7 C 2.139448 0.000000 8 H 2.501118 1.100659 0.000000 9 C 3.492096 1.483114 2.196601 0.000000 10 H 4.204094 2.134121 2.450956 1.124058 0.000000 11 H 4.048718 2.118007 2.600792 1.126189 1.802896 12 C 3.975924 2.533176 3.508823 1.520909 2.163381 13 H 4.905443 3.400877 4.310509 2.164399 2.726708 14 H 4.518754 3.124629 3.996355 2.170479 2.294202 15 H 5.874110 5.125231 5.847474 4.604090 5.558370 16 C 5.154403 4.648944 5.292492 4.435761 5.462649 17 C 4.816031 4.212582 4.602254 4.193091 5.143692 18 H 5.252530 4.282709 4.494446 4.111062 4.894656 19 C 4.237551 4.290817 4.568656 4.757842 5.746524 20 O 4.251253 4.523467 4.533394 5.250617 6.137115 21 O 4.306577 4.792623 5.287014 5.283360 6.366621 22 C 4.860212 4.990694 5.688684 5.113307 6.220930 23 O 5.397484 5.757311 6.557731 5.865986 6.981624 11 12 13 14 15 11 H 0.000000 12 C 2.172065 0.000000 13 H 2.298117 1.123879 0.000000 14 H 3.016062 1.126511 1.803368 0.000000 15 H 3.913831 4.350864 3.767024 5.400728 0.000000 16 C 3.770433 4.416749 4.090248 5.527957 1.090255 17 C 3.397274 4.633228 4.470098 5.752457 2.216552 18 H 3.135980 4.788652 4.564997 5.860071 2.761356 19 C 4.200980 5.279012 5.388466 6.368497 3.379334 20 O 4.753309 6.004103 6.253635 7.037997 4.564872 21 O 4.913009 5.450362 5.574257 6.513896 3.382649 22 C 4.705383 4.954353 4.851637 6.021975 2.267916 23 O 5.600429 5.433583 5.322708 6.411046 2.925470 16 17 18 19 20 16 C 0.000000 17 C 1.348686 0.000000 18 H 2.216441 1.090255 0.000000 19 C 2.303783 1.497314 2.267975 0.000000 20 O 3.504521 2.506930 2.925738 1.216676 0.000000 21 O 2.356139 2.356146 3.382724 1.409286 2.241654 22 C 1.497304 2.303661 3.379185 2.272733 3.403758 23 O 2.506856 3.504444 4.564735 3.403899 4.446474 21 22 23 21 O 0.000000 22 C 1.409085 0.000000 23 O 2.241605 1.216760 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): 1.1105542 0.5161355 0.4510313 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.55750 -1.46048 -1.42694 -1.39075 -1.27757 Alpha occ. eigenvalues -- -1.16493 -1.16428 -0.98719 -0.88510 -0.84726 Alpha occ. eigenvalues -- -0.83783 -0.83659 -0.69090 -0.65213 -0.65041 Alpha occ. eigenvalues -- -0.64398 -0.62246 -0.60953 -0.57635 -0.57034 Alpha occ. eigenvalues -- -0.56563 -0.56040 -0.55639 -0.51919 -0.49782 Alpha occ. eigenvalues -- -0.47321 -0.46916 -0.44848 -0.43980 -0.43761 Alpha occ. eigenvalues -- -0.43718 -0.42611 -0.42372 -0.32883 Alpha virt. eigenvalues -- -0.05531 0.00979 0.03875 0.03909 0.04827 Alpha virt. eigenvalues -- 0.06688 0.07616 0.08515 0.12306 0.12906 Alpha virt. eigenvalues -- 0.13303 0.13601 0.13699 0.13893 0.15111 Alpha virt. eigenvalues -- 0.15547 0.15693 0.16596 0.16900 0.17253 Alpha virt. eigenvalues -- 0.18055 0.18581 0.18603 0.20758 0.20856 Alpha virt. eigenvalues -- 0.21157 0.21406 0.21981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163020 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.873901 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140360 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.864310 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137522 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864912 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.163018 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.873628 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.127202 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.910500 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.924436 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130480 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.918706 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.907972 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.810770 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.150559 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.151507 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810991 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.684143 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.227526 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.251950 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.684241 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.228347 Mulliken charges: 1 1 C -0.163020 2 H 0.126099 3 C -0.140360 4 H 0.135690 5 C -0.137522 6 H 0.135088 7 C -0.163018 8 H 0.126372 9 C -0.127202 10 H 0.089500 11 H 0.075564 12 C -0.130480 13 H 0.081294 14 H 0.092028 15 H 0.189230 16 C -0.150559 17 C -0.151507 18 H 0.189009 19 C 0.315857 20 O -0.227526 21 O -0.251950 22 C 0.315759 23 O -0.228347 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036921 3 C -0.004670 5 C -0.002433 7 C -0.036646 9 C 0.037862 12 C 0.042842 16 C 0.038672 17 C 0.037503 19 C 0.315857 20 O -0.227526 21 O -0.251950 22 C 0.315759 23 O -0.228347 APT charges: 1 1 C -0.163020 2 H 0.126099 3 C -0.140360 4 H 0.135690 5 C -0.137522 6 H 0.135088 7 C -0.163018 8 H 0.126372 9 C -0.127202 10 H 0.089500 11 H 0.075564 12 C -0.130480 13 H 0.081294 14 H 0.092028 15 H 0.189230 16 C -0.150559 17 C -0.151507 18 H 0.189009 19 C 0.315857 20 O -0.227526 21 O -0.251950 22 C 0.315759 23 O -0.228347 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036921 3 C -0.004670 5 C -0.002433 7 C -0.036646 9 C 0.037862 12 C 0.042842 16 C 0.038672 17 C 0.037503 19 C 0.315857 20 O -0.227526 21 O -0.251950 22 C 0.315759 23 O -0.228347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7408 Y= 0.0085 Z= -3.9623 Tot= 4.8179 N-N= 4.322953116797D+02 E-N=-7.674952457068D+02 KE=-4.641181927332D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.519 -0.683 113.448 -25.568 -0.433 59.192 This type of calculation cannot be archived. WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 7 minutes 22.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 10 15:04:54 2016.