Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9552. 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 14-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii \exo\exo_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=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=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.96721 0.00128 0.39261 C -0.38629 -0.68684 -1.14205 H -0.07695 -1.32125 -1.93733 C -0.38563 0.68626 -1.14271 H -0.07532 1.31971 -1.93834 C -1.43689 1.14529 -0.2054 C -1.43876 -1.14375 -0.20486 O -1.81503 2.24027 0.07194 O -1.81878 -2.23803 0.07265 C 1.37402 1.3621 0.10648 C 2.29841 0.69672 -0.65491 C 2.29701 -0.70088 -0.6541 C 1.37098 -1.36353 0.1078 H 1.24517 2.42213 -0.00827 H 2.85324 1.22214 -1.4084 H 2.85089 -1.2283 -1.4069 H 1.24024 -2.42348 -0.00559 C 0.94236 0.77986 1.44115 H -0.00899 1.17978 1.7562 H 1.67163 1.12376 2.16686 C 0.94022 -0.77896 1.44182 H -0.01244 -1.17595 1.75646 H 1.66801 -1.12428 2.16832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.967208 0.001277 0.392607 2 6 0 -0.386293 -0.686838 -1.142051 3 1 0 -0.076947 -1.321246 -1.937331 4 6 0 -0.385627 0.686255 -1.142705 5 1 0 -0.075319 1.319713 -1.938341 6 6 0 -1.436890 1.145292 -0.205399 7 6 0 -1.438764 -1.143751 -0.204856 8 8 0 -1.815025 2.240273 0.071944 9 8 0 -1.818778 -2.238035 0.072646 10 6 0 1.374024 1.362105 0.106478 11 6 0 2.298414 0.696715 -0.654909 12 6 0 2.297014 -0.700884 -0.654102 13 6 0 1.370983 -1.363533 0.107800 14 1 0 1.245173 2.422128 -0.008268 15 1 0 2.853236 1.222142 -1.408402 16 1 0 2.850890 -1.228296 -1.406904 17 1 0 1.240235 -2.423478 -0.005588 18 6 0 0.942356 0.779864 1.441153 19 1 0 -0.008987 1.179777 1.756201 20 1 0 1.671627 1.123761 2.166860 21 6 0 0.940219 -0.778956 1.441825 22 1 0 -0.012439 -1.175955 1.756464 23 1 0 1.668009 -1.124277 2.168318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.308239 0.000000 3 H 3.278836 1.063315 0.000000 4 C 2.308198 1.373094 2.181003 0.000000 5 H 3.278847 2.181062 2.640960 1.063295 0.000000 6 C 1.395571 2.310362 3.306485 1.481355 2.210743 7 C 1.395458 1.481485 2.210773 2.310320 3.306449 8 O 2.266955 3.476066 4.443255 2.435882 2.813406 9 O 2.266919 2.435921 2.813270 3.475985 4.443117 10 C 3.619054 2.975854 3.671899 2.261327 2.506726 11 C 4.447073 3.059278 3.370329 2.728027 2.769465 12 C 4.446596 2.727348 2.768974 3.059322 3.370467 13 C 3.617643 2.260103 2.506163 2.975076 3.671280 14 H 4.042352 3.689555 4.413857 2.638126 2.585382 15 H 5.288745 3.769576 3.915937 3.293631 2.977716 16 H 5.288115 3.292823 2.976949 3.769662 3.916309 17 H 4.040506 2.636865 2.584862 3.688754 4.413354 18 C 3.189233 3.254146 4.107042 2.906652 3.570446 19 H 2.661368 3.467921 4.461156 2.964638 3.697786 20 H 4.201079 4.296766 5.087234 3.921342 4.465746 21 C 3.187907 2.905948 3.570350 3.253384 4.106245 22 H 2.658402 2.963172 3.697214 3.465873 4.459136 23 H 4.199384 3.920466 4.465425 4.296315 5.086937 6 7 8 9 10 6 C 0.000000 7 C 2.289044 0.000000 8 O 1.191171 3.416110 0.000000 9 O 3.416145 1.191166 4.478309 0.000000 10 C 2.836461 3.779949 3.307930 4.812082 0.000000 11 C 3.788902 4.190031 4.453231 5.108167 1.370018 12 C 4.189480 3.788666 5.107486 4.453172 2.384600 13 C 3.778419 2.835619 4.810338 3.307653 2.725639 14 H 2.977017 4.467399 3.066646 5.577765 1.073974 15 H 4.456266 5.046507 5.002067 5.999504 2.121915 16 H 5.046048 4.455693 5.999061 5.001445 3.343896 17 H 4.465764 2.975642 5.575948 3.065628 3.789603 18 C 2.916417 3.475539 3.407445 4.313280 1.518782 19 H 2.426515 3.359880 2.687591 4.217955 2.160451 20 H 3.910365 4.521192 4.218058 5.279236 2.095363 21 C 3.473719 2.916195 4.310880 3.408171 2.560367 22 H 3.356510 2.425329 4.213969 2.688144 3.329636 23 H 4.519500 3.909524 5.276979 4.217817 3.243410 11 12 13 14 15 11 C 0.000000 12 C 1.397601 0.000000 13 C 2.384633 1.370084 0.000000 14 H 2.122383 3.358077 3.789529 0.000000 15 H 1.073151 2.139249 3.343899 2.446673 0.000000 16 H 2.139252 1.073151 2.121967 4.226123 2.450440 17 H 3.358120 2.122423 1.073981 4.845610 4.226134 18 C 2.497856 2.901346 2.560410 2.211234 3.459341 19 H 3.372076 3.829372 3.330160 2.495938 4.267181 20 H 2.921918 3.417347 3.242953 2.568814 3.766746 21 C 2.901481 2.497979 1.518851 3.527422 3.973390 22 H 3.829054 3.371957 2.160355 4.200246 4.896871 23 H 3.418192 2.922493 2.095519 4.182501 4.438849 16 17 18 19 20 16 H 0.000000 17 H 2.446703 0.000000 18 C 3.973241 3.527491 0.000000 19 H 4.897239 4.200941 1.078999 0.000000 20 H 4.437863 4.181929 1.084782 1.730965 0.000000 21 C 3.459455 2.211214 1.558821 2.199195 2.163554 22 H 4.267117 2.496064 2.199154 2.355735 2.879791 23 H 3.767260 2.568420 2.163583 2.879379 2.248042 21 22 23 21 C 0.000000 22 H 1.078964 0.000000 23 H 1.084766 1.730953 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2022431 0.9009492 0.6866199 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2967896414 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603591195 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.51D-02 6.80D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.56D-03 1.84D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-04 2.31D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.65D-06 2.59D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.44D-08 2.10D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-10 2.11D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.16D-13 1.29D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.61D-15 7.12D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 473 with 72 vectors. End of Minotr F.D. properties file 721 does 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 -- -20.52372 -20.47533 -20.47483 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22300 -11.22230 -11.22168 -11.22132 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50656 -1.44278 Alpha occ. eigenvalues -- -1.39050 -1.17841 -1.11762 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94136 -0.87697 -0.84842 -0.83772 -0.79471 Alpha occ. eigenvalues -- -0.73201 -0.70684 -0.69605 -0.69207 -0.65794 Alpha occ. eigenvalues -- -0.63647 -0.63098 -0.61805 -0.61488 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57260 -0.51824 -0.51784 Alpha occ. eigenvalues -- -0.49786 -0.48472 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35525 -0.32324 Alpha virt. eigenvalues -- 0.05807 0.09590 0.21746 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28344 0.28733 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33304 0.33926 0.35536 0.36077 0.38315 Alpha virt. eigenvalues -- 0.38938 0.40578 0.41114 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47682 0.49055 0.56541 0.57762 0.64788 Alpha virt. eigenvalues -- 0.67557 0.68332 0.72615 0.83611 0.88139 Alpha virt. eigenvalues -- 0.89027 0.90479 0.93510 0.94384 0.98048 Alpha virt. eigenvalues -- 0.98420 1.00143 1.01704 1.03183 1.03627 Alpha virt. eigenvalues -- 1.07183 1.07855 1.07983 1.10522 1.11755 Alpha virt. eigenvalues -- 1.13162 1.16326 1.18562 1.21675 1.23286 Alpha virt. eigenvalues -- 1.26239 1.26631 1.29434 1.29751 1.30149 Alpha virt. eigenvalues -- 1.32037 1.33760 1.34171 1.35385 1.38444 Alpha virt. eigenvalues -- 1.40047 1.42168 1.43183 1.50875 1.54294 Alpha virt. eigenvalues -- 1.60818 1.64328 1.70223 1.76961 1.77252 Alpha virt. eigenvalues -- 1.82424 1.88870 1.90565 1.93182 1.93626 Alpha virt. eigenvalues -- 1.96265 1.96586 2.00682 2.02863 2.09144 Alpha virt. eigenvalues -- 2.14255 2.16493 2.32314 2.43098 2.51574 Alpha virt. eigenvalues -- 2.64002 3.29741 3.57298 3.74205 3.96337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.640050 -0.104362 0.001395 -0.104371 0.001395 0.185120 2 C -0.104362 5.966879 0.395173 0.187421 -0.024576 -0.075644 3 H 0.001395 0.395173 0.378484 -0.024587 -0.000122 0.002257 4 C -0.104371 0.187421 -0.024587 5.966674 0.395168 0.145254 5 H 0.001395 -0.024576 -0.000122 0.395168 0.378419 -0.025842 6 C 0.185120 -0.075644 0.002257 0.145254 -0.025842 4.406580 7 C 0.185049 0.145189 -0.025843 -0.075607 0.002257 -0.082154 8 O -0.045007 0.003662 -0.000003 -0.082101 -0.000913 0.565228 9 O -0.045011 -0.082100 -0.000910 0.003663 -0.000003 -0.001273 10 C -0.000440 -0.019589 0.000604 0.046102 -0.009568 -0.005665 11 C -0.000014 -0.030586 -0.000014 -0.026752 -0.005083 0.000027 12 C -0.000014 -0.026829 -0.005102 -0.030604 -0.000015 0.000285 13 C -0.000444 0.046061 -0.009619 -0.019672 0.000603 0.001201 14 H 0.000022 0.000444 -0.000007 -0.009895 0.000216 0.000759 15 H 0.000000 -0.000005 0.000000 0.000893 0.000138 -0.000020 16 H 0.000000 0.000893 0.000138 -0.000005 0.000000 0.000002 17 H 0.000022 -0.009938 0.000215 0.000447 -0.000007 -0.000021 18 C 0.000844 -0.002599 0.000012 -0.015540 0.000204 -0.018079 19 H 0.000573 0.000567 -0.000008 -0.004765 0.000034 0.002842 20 H 0.000026 -0.000019 0.000001 0.001201 0.000001 0.000035 21 C 0.000846 -0.015616 0.000206 -0.002614 0.000012 0.002127 22 H 0.000602 -0.004782 0.000035 0.000575 -0.000008 -0.000186 23 H 0.000026 0.001203 0.000001 -0.000019 0.000001 0.000004 7 8 9 10 11 12 1 O 0.185049 -0.045007 -0.045011 -0.000440 -0.000014 -0.000014 2 C 0.145189 0.003662 -0.082100 -0.019589 -0.030586 -0.026829 3 H -0.025843 -0.000003 -0.000910 0.000604 -0.000014 -0.005102 4 C -0.075607 -0.082101 0.003663 0.046102 -0.026752 -0.030604 5 H 0.002257 -0.000913 -0.000003 -0.009568 -0.005083 -0.000015 6 C -0.082154 0.565228 -0.001273 -0.005665 0.000027 0.000285 7 C 4.406670 -0.001272 0.565254 0.001195 0.000286 0.000026 8 O -0.001272 8.142193 -0.000001 -0.000238 0.000031 0.000002 9 O 0.565254 -0.000001 8.142111 0.000001 0.000002 0.000031 10 C 0.001195 -0.000238 0.000001 5.465953 0.441577 -0.103379 11 C 0.000286 0.000031 0.000002 0.441577 5.267128 0.421988 12 C 0.000026 0.000002 0.000031 -0.103379 0.421988 5.267080 13 C -0.005710 0.000001 -0.000238 -0.041938 -0.103381 0.441525 14 H -0.000021 0.001404 0.000000 0.397126 -0.036368 0.003160 15 H 0.000002 0.000000 0.000000 -0.036914 0.404823 -0.034950 16 H -0.000020 0.000000 0.000000 0.002528 -0.034950 0.404823 17 H 0.000764 0.000000 0.001412 0.000028 0.003161 -0.036358 18 C 0.002130 -0.002751 0.000035 0.263959 -0.105632 0.009929 19 H -0.000182 0.003024 -0.000009 -0.042809 0.003845 -0.000265 20 H 0.000004 -0.000020 0.000000 -0.053608 -0.001976 0.000169 21 C -0.018060 0.000035 -0.002742 -0.063635 0.009939 -0.105593 22 H 0.002819 -0.000009 0.002993 0.002905 -0.000265 0.003845 23 H 0.000034 0.000000 -0.000020 0.003719 0.000165 -0.001966 13 14 15 16 17 18 1 O -0.000444 0.000022 0.000000 0.000000 0.000022 0.000844 2 C 0.046061 0.000444 -0.000005 0.000893 -0.009938 -0.002599 3 H -0.009619 -0.000007 0.000000 0.000138 0.000215 0.000012 4 C -0.019672 -0.009895 0.000893 -0.000005 0.000447 -0.015540 5 H 0.000603 0.000216 0.000138 0.000000 -0.000007 0.000204 6 C 0.001201 0.000759 -0.000020 0.000002 -0.000021 -0.018079 7 C -0.005710 -0.000021 0.000002 -0.000020 0.000764 0.002130 8 O 0.000001 0.001404 0.000000 0.000000 0.000000 -0.002751 9 O -0.000238 0.000000 0.000000 0.000000 0.001412 0.000035 10 C -0.041938 0.397126 -0.036914 0.002528 0.000028 0.263959 11 C -0.103381 -0.036368 0.404823 -0.034950 0.003161 -0.105632 12 C 0.441525 0.003160 -0.034950 0.404823 -0.036358 0.009929 13 C 5.466530 0.000028 0.002527 -0.036917 0.397106 -0.063628 14 H 0.000028 0.415075 -0.002020 -0.000032 0.000001 -0.033029 15 H 0.002527 -0.002020 0.422458 -0.001636 -0.000032 0.001921 16 H -0.036917 -0.000032 -0.001636 0.422461 -0.002020 -0.000001 17 H 0.397106 0.000001 -0.000032 -0.002020 0.415096 0.002203 18 C -0.063628 -0.033029 0.001921 -0.000001 0.002203 5.494969 19 H 0.002906 -0.000603 -0.000026 0.000001 -0.000038 0.380054 20 H 0.003718 -0.000866 -0.000026 -0.000006 -0.000021 0.396850 21 C 0.263954 0.002202 -0.000001 0.001921 -0.033036 0.219270 22 H -0.042843 -0.000038 0.000001 -0.000026 -0.000599 -0.032880 23 H -0.053565 -0.000021 -0.000006 -0.000026 -0.000872 -0.043397 19 20 21 22 23 1 O 0.000573 0.000026 0.000846 0.000602 0.000026 2 C 0.000567 -0.000019 -0.015616 -0.004782 0.001203 3 H -0.000008 0.000001 0.000206 0.000035 0.000001 4 C -0.004765 0.001201 -0.002614 0.000575 -0.000019 5 H 0.000034 0.000001 0.000012 -0.000008 0.000001 6 C 0.002842 0.000035 0.002127 -0.000186 0.000004 7 C -0.000182 0.000004 -0.018060 0.002819 0.000034 8 O 0.003024 -0.000020 0.000035 -0.000009 0.000000 9 O -0.000009 0.000000 -0.002742 0.002993 -0.000020 10 C -0.042809 -0.053608 -0.063635 0.002905 0.003719 11 C 0.003845 -0.001976 0.009939 -0.000265 0.000165 12 C -0.000265 0.000169 -0.105593 0.003845 -0.001966 13 C 0.002906 0.003718 0.263954 -0.042843 -0.053565 14 H -0.000603 -0.000866 0.002202 -0.000038 -0.000021 15 H -0.000026 -0.000026 -0.000001 0.000001 -0.000006 16 H 0.000001 -0.000006 0.001921 -0.000026 -0.000026 17 H -0.000038 -0.000021 -0.033036 -0.000599 -0.000872 18 C 0.380054 0.396850 0.219270 -0.032880 -0.043397 19 H 0.457484 -0.025165 -0.032864 -0.004041 0.001856 20 H -0.025165 0.472139 -0.043405 0.001860 -0.006038 21 C -0.032864 -0.043405 5.494890 0.380066 0.396838 22 H -0.004041 0.001860 0.380066 0.457515 -0.025156 23 H 0.001856 -0.006038 0.396838 -0.025156 0.472102 Mulliken charges: 1 1 O -0.716308 2 C -0.350848 3 H 0.287692 4 C -0.350864 5 H 0.287687 6 C 0.897162 7 C 0.897191 8 O -0.583264 9 O -0.583195 10 C -0.247913 11 C -0.207951 12 C -0.207785 13 C -0.248202 14 H 0.262463 15 H 0.242871 16 H 0.242871 17 H 0.262485 18 C -0.454846 19 H 0.257589 20 H 0.255147 21 C -0.454740 22 H 0.257619 23 H 0.255138 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.716308 2 C -0.063155 4 C -0.063177 6 C 0.897162 7 C 0.897191 8 O -0.583264 9 O -0.583195 10 C 0.014550 11 C 0.034920 12 C 0.035086 13 C 0.014283 18 C 0.057889 21 C 0.058017 APT charges: 1 1 O -0.539195 2 C -0.544878 3 H 0.633838 4 C -0.545090 5 H 0.633811 6 C -0.106861 7 C -0.107324 8 O 0.232517 9 O 0.232883 10 C -0.545446 11 C -0.695829 12 C -0.695774 13 C -0.545547 14 H 0.576618 15 H 0.699766 16 H 0.699707 17 H 0.576445 18 C -0.979713 19 H 0.384289 20 H 0.615275 21 C -0.978786 22 H 0.384010 23 H 0.615282 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.539195 2 C 0.088960 4 C 0.088721 6 C -0.106861 7 C -0.107324 8 O 0.232517 9 O 0.232883 10 C 0.031172 11 C 0.003937 12 C 0.003934 13 C 0.030899 18 C 0.019850 21 C 0.020507 Electronic spatial extent (au): = 1847.4295 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5108 Y= -0.0046 Z= -2.2075 Tot= 5.9365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0084 YY= -84.6385 ZZ= -70.1067 XY= 0.0007 XZ= 2.0895 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7572 YY= -4.3873 ZZ= 10.1445 XY= 0.0007 XZ= 2.0895 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5813 YYY= -0.0605 ZZZ= 1.6718 XYY= 30.7222 XXY= 0.0525 XXZ= -14.3762 XZZ= 0.5407 YZZ= 0.0019 YYZ= -5.9684 XYZ= 0.0033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.5134 YYYY= -857.6401 ZZZZ= -408.7496 XXXY= -0.0803 XXXZ= -12.8935 YYYX= 0.0526 YYYZ= 0.0166 ZZZX= -7.5808 ZZZY= -0.0078 XXYY= -375.4108 XXZZ= -245.9111 YYZZ= -186.0780 XXYZ= 0.0271 YYXZ= -0.9429 ZZXY= 0.0034 N-N= 8.242967896414D+02 E-N=-3.065714741401D+03 KE= 6.044422466989D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.853 0.006 122.586 -7.897 -0.003 70.676 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000025254 0.000017021 0.000021101 2 6 -0.000032455 -0.000023805 -0.000025096 3 1 -0.000000782 0.000004369 -0.000005236 4 6 0.000041257 0.000047440 0.000005071 5 1 0.000007459 0.000001978 -0.000008050 6 6 -0.000014485 -0.000019928 0.000006904 7 6 0.000027344 -0.000002583 0.000000189 8 8 -0.000004076 -0.000008779 0.000001630 9 8 -0.000005960 0.000004110 0.000001376 10 6 -0.000015763 -0.000014623 -0.000024530 11 6 -0.000005130 -0.000003552 -0.000002949 12 6 -0.000015927 -0.000008531 0.000015824 13 6 0.000033894 0.000013204 -0.000000008 14 1 0.000002885 0.000000793 0.000001721 15 1 0.000000830 -0.000000477 0.000002871 16 1 0.000000210 -0.000000895 0.000003469 17 1 0.000004433 0.000000239 -0.000000382 18 6 0.000003378 0.000001455 0.000021069 19 1 0.000003070 0.000000330 -0.000020309 20 1 -0.000004676 -0.000001334 0.000005226 21 6 -0.000002020 -0.000012429 -0.000017459 22 1 -0.000000267 0.000004476 0.000017725 23 1 0.000002034 0.000001521 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047440 RMS 0.000014311 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 0.2806 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.903461 0.001244 0.397653 2 6 0 -0.308090 -0.692873 -1.123351 3 1 0 -0.024752 -1.319231 -1.936420 4 6 0 -0.307428 0.692211 -1.124023 5 1 0 -0.023138 1.317640 -1.937445 6 6 0 -1.372204 1.145857 -0.198930 7 6 0 -1.374081 -1.144380 -0.198385 8 8 0 -1.752820 2.240317 0.078278 9 8 0 -1.756573 -2.238140 0.078979 10 6 0 1.419432 1.357138 0.103837 11 6 0 2.363668 0.691588 -0.650533 12 6 0 2.362276 -0.695827 -0.649734 13 6 0 1.416388 -1.358606 0.105140 14 1 0 1.301245 2.419075 -0.005677 15 1 0 2.927411 1.221986 -1.393869 16 1 0 2.925059 -1.228214 -1.392376 17 1 0 1.296336 -2.420486 -0.002986 18 6 0 1.005174 0.779691 1.447389 19 1 0 0.055430 1.179257 1.767853 20 1 0 1.740154 1.125480 2.166266 21 6 0 1.003039 -0.778848 1.448062 22 1 0 0.051978 -1.175495 1.768130 23 1 0 1.736543 -1.126078 2.167727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.310944 0.000000 3 H 3.274308 1.064747 0.000000 4 C 2.310899 1.385084 2.187646 0.000000 5 H 3.274324 2.187718 2.636872 1.064725 0.000000 6 C 1.395810 2.316856 3.303204 1.481668 2.207243 7 C 1.395693 1.481809 2.207266 2.316813 3.303168 8 O 2.266747 3.483499 4.440226 2.435430 2.811810 9 O 2.266709 2.435477 2.811659 3.483417 4.440083 10 C 3.600888 2.948367 3.662140 2.220769 2.499881 11 C 4.447882 3.046075 3.376603 2.712737 2.782971 12 C 4.447408 2.712043 2.782462 3.046132 3.376751 13 C 3.599466 2.219507 2.499280 2.947581 3.661514 14 H 4.034690 3.677414 4.411459 2.611625 2.588219 15 H 5.295006 3.769395 3.932864 3.289022 3.001728 16 H 5.294372 3.288193 3.000942 3.769485 3.933235 17 H 4.032864 2.610373 2.587702 3.676638 4.410979 18 C 3.188743 3.240650 4.112953 2.888379 3.578256 19 H 2.665036 3.463535 4.468837 2.954966 3.708714 20 H 4.203312 4.280571 5.091516 3.899527 4.470635 21 C 3.187419 2.887666 3.578140 3.239901 4.112173 22 H 2.662079 2.953512 3.708131 3.461509 4.466839 23 H 4.201624 3.898638 4.470290 4.280141 5.091235 6 7 8 9 10 6 C 0.000000 7 C 2.290238 0.000000 8 O 1.191451 3.417040 0.000000 9 O 3.417077 1.191445 4.478459 0.000000 10 C 2.815944 3.762001 3.293000 4.797255 0.000000 11 C 3.790388 4.188793 4.458161 5.108021 1.379714 12 C 4.188241 3.790156 5.107344 4.458102 2.381489 13 C 3.760458 2.815091 4.795503 3.292711 2.715746 14 H 2.967450 4.460126 3.060444 5.571990 1.074091 15 H 4.463224 5.052892 5.010867 6.006785 2.129646 16 H 5.052425 4.462650 6.006337 5.010241 3.345088 17 H 4.458509 2.966101 5.570193 3.059448 3.781138 18 C 2.914853 3.474404 3.407994 4.313595 1.519929 19 H 2.430533 3.362869 2.692634 4.220694 2.158956 20 H 3.909136 4.521317 4.219411 5.281838 2.100033 21 C 3.472586 2.914636 4.311198 3.408721 2.557882 22 H 3.359509 2.429361 4.216713 2.693196 3.324760 23 H 4.519631 3.908299 5.279589 4.219172 3.244466 11 12 13 14 15 11 C 0.000000 12 C 1.387415 0.000000 13 C 2.381528 1.379789 0.000000 14 H 2.128096 3.353090 3.781060 0.000000 15 H 1.073163 2.133336 3.345098 2.450411 0.000000 16 H 2.133338 1.073162 2.129705 4.226396 2.450202 17 H 3.353135 2.128136 1.074101 4.839564 4.226413 18 C 2.500908 2.901173 2.557938 2.210574 3.458810 19 H 3.378516 3.831737 3.325293 2.496921 4.271602 20 H 2.917428 3.410873 3.244033 2.565807 3.754125 21 C 2.901309 2.501034 1.520006 3.525478 3.972797 22 H 3.831427 3.378406 2.158860 4.198570 4.900435 23 H 3.411713 2.918004 2.100199 4.181061 4.429056 16 17 18 19 20 16 H 0.000000 17 H 2.450439 0.000000 18 C 3.972645 3.525549 0.000000 19 H 4.900789 4.199270 1.079057 0.000000 20 H 4.428070 4.180491 1.084689 1.732028 0.000000 21 C 3.458928 2.210552 1.558541 2.198728 2.164629 22 H 4.271553 2.497054 2.198684 2.354755 2.881481 23 H 3.754642 2.565399 2.164657 2.881077 2.251561 21 22 23 21 C 0.000000 22 H 1.079022 0.000000 23 H 1.084672 1.732015 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051061 0.9038933 0.6879394 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0101497571 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\exo_IRC.chk" B after Tr= 0.119263 -0.000060 0.012008 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.604272760 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.51D-02 7.08D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.61D-03 1.80D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.16D-04 2.29D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.70D-06 2.65D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.60D-08 2.23D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.43D-10 2.19D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.14D-13 1.26D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.11D-15 7.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 473 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000304464 0.000016602 -0.000666095 2 6 0.006055780 -0.003472254 0.004540492 3 1 -0.000479952 0.000331262 0.000047147 4 6 0.006130622 0.003489566 0.004562784 5 1 -0.000472870 -0.000324536 0.000043897 6 6 0.000372816 0.000242452 0.000055690 7 6 0.000413470 -0.000264875 0.000049341 8 8 -0.000393164 -0.000030631 -0.000045414 9 8 -0.000394699 0.000026962 -0.000046389 10 6 -0.007433206 -0.001731335 -0.003411921 11 6 0.001196407 -0.002200903 -0.001107046 12 6 0.001189266 0.002185057 -0.001091537 13 6 -0.007385176 0.001739839 -0.003395050 14 1 -0.000142130 -0.000109812 -0.000060269 15 1 0.000355942 -0.000024428 0.000357880 16 1 0.000355106 0.000022826 0.000358183 17 1 -0.000139528 0.000111153 -0.000061930 18 6 0.000051232 -0.000018389 0.000013080 19 1 0.000054397 -0.000015273 0.000125731 20 1 0.000128441 0.000042717 -0.000201263 21 6 0.000046399 0.000006827 -0.000024812 22 1 0.000051094 0.000020165 0.000164130 23 1 0.000135291 -0.000042993 -0.000206630 ------------------------------------------------------------------- Cartesian Forces: Max 0.007433206 RMS 0.002073020 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 = 0.000007774 at pt 43 Maximum DWI gradient std dev = 0.037375678 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28059 NET REACTION COORDINATE UP TO THIS POINT = 0.28059 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.902903 0.001257 0.396397 2 6 0 -0.293315 -0.699940 -1.111471 3 1 0 -0.036796 -1.316309 -1.942356 4 6 0 -0.292519 0.699327 -1.112071 5 1 0 -0.035103 1.314804 -1.943325 6 6 0 -1.371221 1.146451 -0.199020 7 6 0 -1.373060 -1.144988 -0.198493 8 8 0 -1.753668 2.240411 0.078307 9 8 0 -1.757406 -2.238233 0.079007 10 6 0 1.401460 1.352540 0.095151 11 6 0 2.366322 0.686256 -0.652959 12 6 0 2.364943 -0.690529 -0.652139 13 6 0 1.398489 -1.354022 0.096499 14 1 0 1.296619 2.416737 -0.007593 15 1 0 2.939483 1.222197 -1.384878 16 1 0 2.937119 -1.228485 -1.383350 17 1 0 1.291801 -2.418174 -0.004865 18 6 0 1.005212 0.779583 1.447448 19 1 0 0.056646 1.178508 1.772361 20 1 0 1.744788 1.127350 2.160416 21 6 0 1.003109 -0.778752 1.448127 22 1 0 0.053321 -1.174760 1.773000 23 1 0 1.741377 -1.127870 2.161779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.314329 0.000000 3 H 3.269266 1.065872 0.000000 4 C 2.314328 1.399268 2.194893 0.000000 5 H 3.269309 2.194960 2.631114 1.065860 0.000000 6 C 1.395950 2.324567 3.299257 1.482289 2.203668 7 C 1.395889 1.482378 2.203636 2.324584 3.299265 8 O 2.266553 3.491972 4.436326 2.434522 2.810198 9 O 2.266544 2.434573 2.810045 3.491965 4.436240 10 C 3.582671 2.922478 3.652776 2.180284 2.494097 11 C 4.449344 3.034048 3.383458 2.698220 2.797670 12 C 4.448877 2.697668 2.797250 3.034031 3.383599 13 C 3.581328 2.179270 2.493672 2.921711 3.652219 14 H 4.029230 3.668803 4.411002 2.587417 2.595148 15 H 5.302107 3.770988 3.951333 3.285369 3.027969 16 H 5.301470 3.284659 3.027272 3.771023 3.951708 17 H 4.027505 2.586407 2.594832 3.668078 4.410605 18 C 3.188673 3.228502 4.119383 2.870833 3.586928 19 H 2.668151 3.459412 4.475709 2.944738 3.719317 20 H 4.205413 4.265923 5.096886 3.878530 4.477034 21 C 3.187390 2.870273 3.586885 3.227690 4.118593 22 H 2.665495 2.943770 3.719144 3.457664 4.474016 23 H 4.203841 3.877791 4.476755 4.265381 5.096510 6 7 8 9 10 6 C 0.000000 7 C 2.291440 0.000000 8 O 1.191606 3.417954 0.000000 9 O 3.417971 1.191601 4.478646 0.000000 10 C 2.795849 3.744574 3.277718 4.782505 0.000000 11 C 3.793029 4.188433 4.463684 5.108184 1.390886 12 C 4.187927 3.792755 5.107536 4.463600 2.379259 13 C 3.743127 2.795031 4.780835 3.277470 2.706565 14 H 2.961021 4.455280 3.056587 5.568062 1.074273 15 H 4.471484 5.060543 5.020293 6.014840 2.138455 16 H 5.060114 4.470850 6.014414 5.019626 3.347522 17 H 4.453756 2.959726 5.566347 3.055663 3.773635 18 C 2.914256 3.474086 3.408811 4.314151 1.521183 19 H 2.434374 3.365555 2.697164 4.222837 2.156814 20 H 3.908557 4.522051 4.220578 5.284390 2.105684 21 C 3.472311 2.914046 4.311794 3.409548 2.555706 22 H 3.362470 2.433564 4.219074 2.698021 3.319624 23 H 4.520418 3.907798 5.282188 4.220465 3.246372 11 12 13 14 15 11 C 0.000000 12 C 1.376786 0.000000 13 C 2.379312 1.390940 0.000000 14 H 2.134322 3.348412 3.773571 0.000000 15 H 1.073057 2.127328 3.347544 2.454148 0.000000 16 H 2.127325 1.073057 2.138480 4.227481 2.450684 17 H 3.348449 2.134328 1.074280 4.834915 4.227481 18 C 2.504603 2.901441 2.555777 2.209601 3.458233 19 H 3.385129 3.834024 3.320056 2.497796 4.275608 20 H 2.914781 3.405839 3.246056 2.561960 3.742379 21 C 2.901579 2.504694 1.521236 3.523694 3.972312 22 H 3.833880 3.385170 2.156912 4.197041 4.903828 23 H 3.406517 2.915173 2.105729 4.179500 4.420073 16 17 18 19 20 16 H 0.000000 17 H 2.454110 0.000000 18 C 3.972155 3.523776 0.000000 19 H 4.904005 4.197651 1.079115 0.000000 20 H 4.419263 4.179040 1.084545 1.732925 0.000000 21 C 3.458312 2.209578 1.558336 2.198133 2.165795 22 H 4.275714 2.498143 2.198076 2.353271 2.882856 23 H 3.742708 2.561513 2.165775 2.882594 2.255223 21 22 23 21 C 0.000000 22 H 1.079102 0.000000 23 H 1.084538 1.732882 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2076133 0.9065077 0.6890619 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.6037698353 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.81D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\exo_IRC.chk" B after Tr= 0.000030 0.000001 0.000002 Rot= 1.000000 0.000000 -0.000008 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.606513915 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.51D-02 7.18D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.65D-03 1.71D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.15D-04 2.26D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.75D-06 2.66D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.76D-08 2.30D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.58D-10 2.16D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 9.29D-13 1.34D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.80D-15 6.98D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 473 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000651780 0.000001862 -0.001558981 2 6 0.013232113 -0.006839832 0.010262440 3 1 -0.000947101 0.000470334 -0.000141608 4 6 0.013260765 0.006842711 0.010268810 5 1 -0.000948557 -0.000468035 -0.000140624 6 6 0.000771130 0.000585194 0.000046183 7 6 0.000771493 -0.000582806 0.000039308 8 8 -0.000943307 0.000037777 -0.000025174 9 8 -0.000933567 -0.000033344 -0.000026214 10 6 -0.016018601 -0.003923716 -0.007657307 11 6 0.002472349 -0.004431079 -0.002269516 12 6 0.002482294 0.004414104 -0.002270493 13 6 -0.015998862 0.003932171 -0.007655357 14 1 -0.000315538 -0.000225025 -0.000127140 15 1 0.000862595 -0.000011221 0.000752072 16 1 0.000862253 0.000009586 0.000752247 17 1 -0.000312604 0.000224513 -0.000125275 18 6 0.000088369 -0.000087424 0.000030331 19 1 0.000097773 -0.000055701 0.000347562 20 1 0.000327770 0.000132952 -0.000445879 21 6 0.000104834 0.000084241 0.000040196 22 1 0.000101581 0.000054638 0.000351081 23 1 0.000331037 -0.000131900 -0.000446662 ------------------------------------------------------------------- Cartesian Forces: Max 0.016018601 RMS 0.004488862 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 = 0.000005197 at pt 69 Maximum DWI gradient std dev = 0.016035675 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28053 NET REACTION COORDINATE UP TO THIS POINT = 0.56112 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.902385 0.001258 0.395077 2 6 0 -0.278528 -0.707308 -1.099627 3 1 0 -0.048476 -1.312740 -1.947617 4 6 0 -0.277706 0.706696 -1.100223 5 1 0 -0.046801 1.311262 -1.948585 6 6 0 -1.370389 1.147069 -0.199028 7 6 0 -1.372228 -1.145603 -0.198508 8 8 0 -1.754492 2.240496 0.078317 9 8 0 -1.758223 -2.238314 0.079016 10 6 0 1.383464 1.348096 0.086506 11 6 0 2.369084 0.681211 -0.655467 12 6 0 2.367715 -0.685502 -0.654650 13 6 0 1.380513 -1.349567 0.087855 14 1 0 1.292496 2.414471 -0.009105 15 1 0 2.951887 1.222705 -1.375386 16 1 0 2.949517 -1.229015 -1.373857 17 1 0 1.287714 -2.415916 -0.006353 18 6 0 1.005331 0.779472 1.447494 19 1 0 0.057925 1.177654 1.777021 20 1 0 1.749359 1.129265 2.154608 21 6 0 1.003243 -0.778644 1.448182 22 1 0 0.054632 -1.173920 1.777696 23 1 0 1.745984 -1.129779 2.155970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.317999 0.000000 3 H 3.263708 1.067033 0.000000 4 C 2.318005 1.414004 2.201986 0.000000 5 H 3.263749 2.202056 2.624003 1.067022 0.000000 6 C 1.396017 2.332799 3.294796 1.483252 2.199953 7 C 1.395959 1.483340 2.199918 2.332827 3.294801 8 O 2.266361 3.500796 4.431748 2.433598 2.808562 9 O 2.266354 2.433654 2.808410 3.500802 4.431661 10 C 3.564547 2.897209 3.642549 2.139908 2.487692 11 C 4.451003 3.022435 3.389703 2.684018 2.811692 12 C 4.450542 2.683484 2.811258 3.022416 3.389870 13 C 3.563220 2.138931 2.487269 2.896451 3.642021 14 H 4.024205 3.660992 4.410005 2.563703 2.602378 15 H 5.309466 3.773139 3.969649 3.282111 3.054264 16 H 5.308828 3.281411 3.053550 3.773171 3.970042 17 H 4.022513 2.562753 2.602096 3.660300 4.409654 18 C 3.188732 3.216619 4.124881 2.853479 3.594876 19 H 2.671421 3.455631 4.481776 2.934789 3.729472 20 H 4.207563 4.251514 5.101357 3.857652 4.482801 21 C 3.187468 2.852956 3.594833 3.215810 4.124115 22 H 2.668819 2.933890 3.729324 3.453923 4.480133 23 H 4.206019 3.856948 4.482520 4.250971 5.100993 6 7 8 9 10 6 C 0.000000 7 C 2.292672 0.000000 8 O 1.191654 3.418833 0.000000 9 O 3.418850 1.191649 4.478811 0.000000 10 C 2.775906 3.727413 3.262394 4.767871 0.000000 11 C 3.795921 4.188493 4.469193 5.108595 1.402393 12 C 4.187998 3.795647 5.107964 4.469100 2.377726 13 C 3.725983 2.775102 4.766224 3.262148 2.697665 14 H 2.955223 4.450928 3.053203 5.564446 1.074510 15 H 4.480135 5.068718 5.029827 6.023211 2.147743 16 H 5.068292 4.479496 6.022791 5.029149 3.350624 17 H 4.449438 2.953965 5.562765 3.052304 3.766375 18 C 2.913796 3.473906 3.409671 4.314741 1.522697 19 H 2.438399 3.368319 2.701867 4.224979 2.154982 20 H 3.908036 4.522885 4.221704 5.286946 2.111589 21 C 3.472146 2.913608 4.312405 3.410417 2.553772 22 H 3.365281 2.437645 4.221262 2.702756 3.314586 23 H 4.521265 3.907310 5.284764 4.221618 3.248687 11 12 13 14 15 11 C 0.000000 12 C 1.366713 0.000000 13 C 2.377784 1.402449 0.000000 14 H 2.140331 3.344048 3.766315 0.000000 15 H 1.072921 2.121785 3.350652 2.457765 0.000000 16 H 2.121780 1.072921 2.147768 4.228860 2.451722 17 H 3.344085 2.140333 1.074518 4.830390 4.228863 18 C 2.508370 2.901939 2.553857 2.208476 3.457483 19 H 3.391889 3.836601 3.315021 2.498826 4.279570 20 H 2.912272 3.401128 3.248403 2.557759 3.730370 21 C 2.902075 2.508459 1.522753 3.521837 3.971794 22 H 3.836467 3.391934 2.155082 4.195416 4.907120 23 H 3.401781 2.912648 2.111629 4.177908 4.411220 16 17 18 19 20 16 H 0.000000 17 H 2.457721 0.000000 18 C 3.971638 3.521920 0.000000 19 H 4.907280 4.196016 1.079219 0.000000 20 H 4.410434 4.177461 1.084409 1.733742 0.000000 21 C 3.457561 2.208451 1.558118 2.197467 2.166990 22 H 4.279683 2.499175 2.197408 2.351576 2.884237 23 H 3.730687 2.557304 2.166967 2.883989 2.259048 21 22 23 21 C 0.000000 22 H 1.079205 0.000000 23 H 1.084401 1.733699 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2100339 0.9090294 0.6901014 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.1746011105 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.84D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\exo_IRC.chk" B after Tr= 0.000050 0.000000 0.000033 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.610461484 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.51D-02 7.05D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.69D-03 1.59D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.15D-04 2.21D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.79D-06 2.63D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.91D-08 2.28D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.72D-10 2.00D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.05D-12 1.44D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.71D-15 8.02D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 472 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000894476 0.000001574 -0.002535435 2 6 0.020560289 -0.010455673 0.016133543 3 1 -0.001362809 0.000638094 -0.000306148 4 6 0.020589530 0.010451200 0.016130250 5 1 -0.001366075 -0.000635920 -0.000306243 6 6 0.001047250 0.000903536 0.000155970 7 6 0.001044728 -0.000899651 0.000147817 8 8 -0.001498880 0.000080422 -0.000035202 9 8 -0.001488198 -0.000073651 -0.000037097 10 6 -0.024860733 -0.006103701 -0.012087405 11 6 0.003800418 -0.006376507 -0.003510827 12 6 0.003814459 0.006354922 -0.003516458 13 6 -0.024838023 0.006122471 -0.012092617 14 1 -0.000458710 -0.000317410 -0.000164546 15 1 0.001421158 0.000037278 0.001199149 16 1 0.001420458 -0.000039386 0.001198810 17 1 -0.000454811 0.000317038 -0.000162212 18 6 0.000188995 -0.000153020 0.000030032 19 1 0.000152865 -0.000107628 0.000554813 20 1 0.000514020 0.000228324 -0.000697165 21 6 0.000206891 0.000149604 0.000039990 22 1 0.000155616 0.000106312 0.000557744 23 1 0.000517085 -0.000228229 -0.000696763 ------------------------------------------------------------------- Cartesian Forces: Max 0.024860733 RMS 0.006970711 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 = 0.000003171 at pt 17 Maximum DWI gradient std dev = 0.008531696 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 0.84167 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.901941 0.001259 0.393673 2 6 0 -0.263695 -0.714727 -1.087763 3 1 0 -0.059383 -1.308569 -1.951936 4 6 0 -0.262853 0.714109 -1.088363 5 1 0 -0.057735 1.307106 -1.952912 6 6 0 -1.369650 1.147691 -0.198886 7 6 0 -1.371491 -1.146223 -0.198370 8 8 0 -1.755321 2.240554 0.078297 9 8 0 -1.759047 -2.238368 0.078995 10 6 0 1.365476 1.343687 0.077723 11 6 0 2.371812 0.676630 -0.657982 12 6 0 2.370454 -0.680935 -0.657170 13 6 0 1.362541 -1.345143 0.079066 14 1 0 1.288571 2.412141 -0.010454 15 1 0 2.964673 1.223545 -1.365267 16 1 0 2.962295 -1.229873 -1.363742 17 1 0 1.283820 -2.413590 -0.007684 18 6 0 1.005474 0.779349 1.447482 19 1 0 0.059241 1.176673 1.781799 20 1 0 1.753892 1.131318 2.148632 21 6 0 1.003398 -0.778523 1.448177 22 1 0 0.055967 -1.172949 1.782495 23 1 0 1.750539 -1.131834 2.149999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.321883 0.000000 3 H 3.257691 1.068263 0.000000 4 C 2.321895 1.428836 2.208706 0.000000 5 H 3.257728 2.208780 2.615675 1.068252 0.000000 6 C 1.395982 2.341333 3.289863 1.484642 2.196165 7 C 1.395926 1.484729 2.196127 2.341367 3.289862 8 O 2.266142 3.509747 4.426547 2.432815 2.806943 9 O 2.266136 2.432876 2.806789 3.509764 4.426453 10 C 3.546541 2.872216 3.631005 2.099424 2.479989 11 C 4.452760 3.011060 3.395002 2.669849 2.824366 12 C 4.452305 2.669324 2.823906 3.011043 3.395196 13 C 3.545225 2.098466 2.479551 2.871466 3.630501 14 H 4.019333 3.653413 4.407949 2.540102 2.608982 15 H 5.317122 3.775747 3.987567 3.279196 3.080139 16 H 5.316482 3.278498 3.079399 3.775775 3.987977 17 H 4.017668 2.539195 2.608713 3.652748 4.407636 18 C 3.188887 3.204765 4.129087 2.836093 3.601614 19 H 2.674832 3.451965 4.486789 2.924986 3.738818 20 H 4.209754 4.237074 5.104475 3.836596 4.487266 21 C 3.187637 2.835592 3.601557 3.203963 4.128347 22 H 2.672264 2.924129 3.738672 3.450284 4.485182 23 H 4.208229 3.835912 4.486972 4.236537 5.104132 6 7 8 9 10 6 C 0.000000 7 C 2.293915 0.000000 8 O 1.191604 3.419668 0.000000 9 O 3.419685 1.191601 4.478923 0.000000 10 C 2.756055 3.710373 3.247114 4.753290 0.000000 11 C 3.798843 4.188837 4.474505 5.109241 1.413838 12 C 4.188350 3.798571 5.108623 4.474406 2.376793 13 C 3.708955 2.755262 4.751661 3.246869 2.688832 14 H 2.949658 4.446707 3.050016 5.560865 1.074841 15 H 4.489160 5.077378 5.039497 6.031937 2.157333 16 H 5.076952 4.488517 6.031520 5.038811 3.354230 17 H 4.445243 2.948432 5.559211 3.049140 3.759135 18 C 2.913317 3.473704 3.410540 4.315316 1.524572 19 H 2.442474 3.371040 2.706731 4.227081 2.153607 20 H 3.907381 4.523675 4.222709 5.289511 2.117695 21 C 3.471955 2.913145 4.312995 3.411291 2.552062 22 H 3.368029 2.441757 4.223394 2.707638 3.309761 23 H 4.522065 3.906676 5.287344 4.222638 3.251278 11 12 13 14 15 11 C 0.000000 12 C 1.357566 0.000000 13 C 2.376854 1.413897 0.000000 14 H 2.145858 3.340035 3.759079 0.000000 15 H 1.072778 2.116966 3.354264 2.461219 0.000000 16 H 2.116960 1.072778 2.157358 4.230486 2.453420 17 H 3.340071 2.145856 1.074849 4.825734 4.230491 18 C 2.512053 2.902613 2.552161 2.207200 3.456491 19 H 3.398612 3.839399 3.310203 2.499961 4.283429 20 H 2.909579 3.396607 3.251018 2.553172 3.717793 21 C 2.902746 2.512141 1.524633 3.519839 3.971190 22 H 3.839272 3.398660 2.153707 4.193668 4.910413 23 H 3.397246 2.909949 2.117736 4.176211 4.402162 16 17 18 19 20 16 H 0.000000 17 H 2.461170 0.000000 18 C 3.971033 3.519921 0.000000 19 H 4.910562 4.194261 1.079348 0.000000 20 H 4.401390 4.175768 1.084261 1.734494 0.000000 21 C 3.456571 2.207172 1.557873 2.196708 2.168265 22 H 4.283548 2.500310 2.196648 2.349624 2.885594 23 H 3.718110 2.552708 2.168242 2.885354 2.263155 21 22 23 21 C 0.000000 22 H 1.079335 0.000000 23 H 1.084253 1.734452 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2124497 0.9115104 0.6910838 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.7473057482 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\exo_IRC.chk" B after Tr= 0.000076 0.000000 0.000064 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.616050633 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.51D-02 6.69D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.73D-03 1.46D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.16D-04 2.19D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.81D-06 2.58D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.03D-08 2.17D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.83D-10 2.00D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.15D-12 1.52D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.46D-15 8.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 472 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000981628 0.000002111 -0.003583429 2 6 0.027260555 -0.013600214 0.021555175 3 1 -0.001622925 0.000835500 -0.000352760 4 6 0.027295505 0.013590315 0.021545270 5 1 -0.001627924 -0.000833631 -0.000353718 6 6 0.001304156 0.001172122 0.000491714 7 6 0.001300843 -0.001167600 0.000482215 8 8 -0.002034808 0.000068249 -0.000120711 9 8 -0.002023763 -0.000059767 -0.000123291 10 6 -0.032793242 -0.008080843 -0.016324706 11 6 0.004856594 -0.007539193 -0.004581340 12 6 0.004872429 0.007513776 -0.004589826 13 6 -0.032763835 0.008107971 -0.016334275 14 1 -0.000607477 -0.000417672 -0.000211798 15 1 0.001950211 0.000116059 0.001664021 16 1 0.001949024 -0.000118571 0.001663355 17 1 -0.000602871 0.000417534 -0.000209317 18 6 0.000246526 -0.000233654 -0.000111078 19 1 0.000208309 -0.000162112 0.000758131 20 1 0.000686545 0.000327118 -0.000961878 21 6 0.000264350 0.000229459 -0.000101471 22 1 0.000210938 0.000160924 0.000760832 23 1 0.000689232 -0.000327881 -0.000961116 ------------------------------------------------------------------- Cartesian Forces: Max 0.032793242 RMS 0.009213307 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 = 0.000006672 at pt 27 Maximum DWI gradient std dev = 0.006038201 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28056 NET REACTION COORDINATE UP TO THIS POINT = 1.12223 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.901587 0.001260 0.392153 2 6 0 -0.248779 -0.722019 -1.075802 3 1 0 -0.069111 -1.303856 -1.955062 4 6 0 -0.247918 0.721396 -1.076408 5 1 0 -0.067495 1.302404 -1.956049 6 6 0 -1.368924 1.148309 -0.198537 7 6 0 -1.370767 -1.146839 -0.198027 8 8 0 -1.756173 2.240579 0.078230 9 8 0 -1.759895 -2.238390 0.078927 10 6 0 1.347547 1.339256 0.068707 11 6 0 2.374405 0.672626 -0.660447 12 6 0 2.373055 -0.676945 -0.659640 13 6 0 1.344629 -1.340697 0.070045 14 1 0 1.284501 2.409634 -0.011896 15 1 0 2.977789 1.224752 -1.354450 16 1 0 2.975402 -1.231096 -1.352929 17 1 0 1.279778 -2.411084 -0.009111 18 6 0 1.005597 0.779207 1.447356 19 1 0 0.060613 1.175586 1.786779 20 1 0 1.758477 1.133529 2.142263 21 6 0 1.003529 -0.778383 1.448055 22 1 0 0.057355 -1.171869 1.787490 23 1 0 1.755138 -1.134052 2.143635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.325898 0.000000 3 H 3.251264 1.069539 0.000000 4 C 2.325917 1.443416 2.214871 0.000000 5 H 3.251295 2.214946 2.606261 1.069528 0.000000 6 C 1.395839 2.349989 3.284511 1.486462 2.192330 7 C 1.395784 1.486546 2.192291 2.350031 3.284501 8 O 2.265886 3.518667 4.420801 2.432270 2.805369 9 O 2.265881 2.432334 2.805212 3.518693 4.420697 10 C 3.528700 2.847282 3.617818 2.058773 2.470494 11 C 4.454527 2.999775 3.399011 2.655556 2.835151 12 C 4.454076 2.655039 2.834662 2.999758 3.399233 13 C 3.527395 2.057832 2.470035 2.846539 3.617337 14 H 4.014309 3.645558 4.404336 2.516275 2.614112 15 H 5.325022 3.778664 4.004771 3.276562 3.105110 16 H 5.324381 3.275866 3.104338 3.778687 4.005196 17 H 4.012667 2.515403 2.613844 3.644915 4.404055 18 C 3.189102 3.192720 4.131658 2.818514 3.606719 19 H 2.678480 3.448333 4.490639 2.915359 3.747166 20 H 4.212005 4.222330 5.105780 3.815142 4.489861 21 C 3.187863 2.818032 3.606644 3.191922 4.130943 22 H 2.675939 2.914537 3.747014 3.446673 4.489064 23 H 4.210494 3.814476 4.489548 4.221800 5.105460 6 7 8 9 10 6 C 0.000000 7 C 2.295149 0.000000 8 O 1.191476 3.420446 0.000000 9 O 3.420464 1.191473 4.478970 0.000000 10 C 2.736256 3.693379 3.231958 4.738760 0.000000 11 C 3.801598 4.189343 4.479486 5.110100 1.424955 12 C 4.188864 3.801328 5.109493 4.479382 2.376388 13 C 3.691972 2.735474 4.737148 3.231717 2.679955 14 H 2.943882 4.442251 3.046703 5.557042 1.075259 15 H 4.498432 5.086422 5.049245 6.040990 2.167065 16 H 5.085996 4.497786 6.040574 5.048553 3.358224 17 H 4.440809 2.942685 5.555411 3.045847 3.751759 18 C 2.912654 3.473333 3.411376 4.315835 1.526846 19 H 2.446590 3.373716 2.711837 4.229212 2.152850 20 H 3.906431 4.524290 4.223572 5.292081 2.123869 21 C 3.471591 2.912495 4.313526 3.412131 2.550558 22 H 3.370727 2.445902 4.225548 2.712757 3.305233 23 H 4.522688 3.905743 5.289928 4.223510 3.254030 11 12 13 14 15 11 C 0.000000 12 C 1.349571 0.000000 13 C 2.376452 1.425015 0.000000 14 H 2.150746 3.336389 3.751708 0.000000 15 H 1.072639 2.113034 3.358262 2.464472 0.000000 16 H 2.113027 1.072639 2.167092 4.232308 2.455849 17 H 3.336422 2.150740 1.075267 4.820721 4.232314 18 C 2.515518 2.903403 2.550670 2.205787 3.455165 19 H 3.405220 3.842425 3.305685 2.501201 4.287150 20 H 2.906369 3.392076 3.253790 2.548234 3.704327 21 C 2.903534 2.515605 1.526911 3.517649 3.970426 22 H 3.842301 3.405270 2.152950 4.191759 4.913707 23 H 3.392706 2.906737 2.123911 4.174389 4.392656 16 17 18 19 20 16 H 0.000000 17 H 2.464418 0.000000 18 C 3.970269 3.517730 0.000000 19 H 4.913845 4.192348 1.079500 0.000000 20 H 4.391892 4.173947 1.084098 1.735189 0.000000 21 C 3.455248 2.205755 1.557592 2.195865 2.169626 22 H 4.287276 2.501549 2.195803 2.347458 2.886960 23 H 3.704648 2.547762 2.169603 2.886726 2.267583 21 22 23 21 C 0.000000 22 H 1.079487 0.000000 23 H 1.084089 1.735148 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2149279 0.9139988 0.6920307 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.3433112775 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.89D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\exo_IRC.chk" B after Tr= 0.000106 0.000000 0.000095 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.623045241 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.51D-02 6.15D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.77D-03 1.33D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.16D-04 2.21D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.82D-06 2.52D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.11D-08 2.00D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.90D-10 2.00D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.20D-12 1.55D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.76D-15 8.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 473 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000885272 0.000002985 -0.004656184 2 6 0.032796307 -0.015791103 0.026163256 3 1 -0.001675802 0.001033323 -0.000260266 4 6 0.032838663 0.015777821 0.026149788 5 1 -0.001682331 -0.001031966 -0.000261779 6 6 0.001624778 0.001361438 0.001058514 7 6 0.001621236 -0.001356491 0.001047468 8 8 -0.002535470 0.000000087 -0.000288899 9 8 -0.002524076 0.000009917 -0.000292050 10 6 -0.039079552 -0.009758967 -0.020091201 11 6 0.005439337 -0.007794326 -0.005326058 12 6 0.005455206 0.007766411 -0.005336120 13 6 -0.039041014 0.009791372 -0.020102227 14 1 -0.000782926 -0.000526816 -0.000290396 15 1 0.002396500 0.000216173 0.002113005 16 1 0.002394871 -0.000218990 0.002112114 17 1 -0.000777753 0.000526918 -0.000287929 18 6 0.000208926 -0.000325370 -0.000440796 19 1 0.000262556 -0.000210438 0.000946834 20 1 0.000840652 0.000421064 -0.001237929 21 6 0.000226548 0.000320306 -0.000431597 22 1 0.000265093 0.000209298 0.000949310 23 1 0.000842982 -0.000422649 -0.001236857 ------------------------------------------------------------------- Cartesian Forces: Max 0.039079552 RMS 0.011028709 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 = 0.000008089 at pt 28 Maximum DWI gradient std dev = 0.004602277 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28056 NET REACTION COORDINATE UP TO THIS POINT = 1.40279 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.901340 0.001261 0.390493 2 6 0 -0.233775 -0.729052 -1.063683 3 1 0 -0.077323 -1.298686 -1.956827 4 6 0 -0.232894 0.728423 -1.064295 5 1 0 -0.075743 1.297239 -1.957825 6 6 0 -1.368140 1.148911 -0.197945 7 6 0 -1.369985 -1.147439 -0.197440 8 8 0 -1.757063 2.240567 0.078104 9 8 0 -1.760781 -2.238374 0.078800 10 6 0 1.329731 1.334770 0.059413 11 6 0 2.376786 0.669236 -0.662822 12 6 0 2.375443 -0.673567 -0.662019 13 6 0 1.326831 -1.336196 0.060747 14 1 0 1.280008 2.406876 -0.013641 15 1 0 2.991160 1.226337 -1.342868 16 1 0 2.988763 -1.232697 -1.341352 17 1 0 1.275313 -2.408325 -0.010843 18 6 0 1.005665 0.779044 1.447062 19 1 0 0.062068 1.174431 1.792001 20 1 0 1.763178 1.135893 2.135328 21 6 0 1.003605 -0.778223 1.447765 22 1 0 0.058823 -1.170720 1.792724 23 1 0 1.759850 -1.136426 2.136707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.329970 0.000000 3 H 3.244505 1.070825 0.000000 4 C 2.329996 1.457476 2.220357 0.000000 5 H 3.244527 2.220433 2.595926 1.070814 0.000000 6 C 1.395586 2.358609 3.278811 1.488676 2.188485 7 C 1.395534 1.488757 2.188445 2.358658 3.278790 8 O 2.265589 3.527425 4.414610 2.432025 2.803874 9 O 2.265585 2.432091 2.803716 3.527462 4.414494 10 C 3.511080 2.822279 3.602793 2.017963 2.458864 11 C 4.456234 2.988466 3.401443 2.641044 2.843645 12 C 4.455788 2.640536 2.843125 2.988448 3.401691 13 C 3.509788 2.017042 2.458386 2.821545 3.602336 14 H 4.008901 3.637056 4.398808 2.491978 2.617098 15 H 5.333096 3.781759 4.020979 3.274149 3.128753 16 H 5.332452 3.273455 3.127946 3.781776 4.021419 17 H 4.007281 2.491139 2.616826 3.636432 4.398556 18 C 3.189352 3.180316 4.132346 2.800626 3.609878 19 H 2.682448 3.444664 4.493267 2.905917 3.754366 20 H 4.214325 4.207079 5.104934 3.793142 4.490162 21 C 3.188123 2.800160 3.609783 3.179522 4.131655 22 H 2.679932 2.905124 3.754204 3.443022 4.491720 23 H 4.212827 3.792491 4.489828 4.206555 5.104637 6 7 8 9 10 6 C 0.000000 7 C 2.296350 0.000000 8 O 1.191292 3.421160 0.000000 9 O 3.421178 1.191290 4.478943 0.000000 10 C 2.716484 3.676384 3.217004 4.724299 0.000000 11 C 3.804034 4.189889 4.484056 5.111131 1.435578 12 C 4.189416 3.803763 5.110535 4.483947 2.376425 13 C 3.674990 2.715714 4.722705 3.216768 2.670969 14 H 2.937539 4.437274 3.043005 5.552774 1.075742 15 H 4.507809 5.095724 5.058997 6.050315 2.176809 16 H 5.095296 4.507159 6.049899 5.058299 3.362502 17 H 4.435852 2.936367 5.551163 3.042168 3.744151 18 C 2.911667 3.472670 3.412150 4.316269 1.529516 19 H 2.450721 3.376349 2.717228 4.231439 2.152798 20 H 3.905059 4.524613 4.224284 5.294646 2.129988 21 C 3.470934 2.911520 4.313972 3.412907 2.549239 22 H 3.373378 2.450059 4.227794 2.718158 3.301069 23 H 4.523018 3.904386 5.292505 4.224230 3.256833 11 12 13 14 15 11 C 0.000000 12 C 1.342803 0.000000 13 C 2.376492 1.435638 0.000000 14 H 2.154937 3.333092 3.744104 0.000000 15 H 1.072512 2.110047 3.362545 2.467501 0.000000 16 H 2.110039 1.072512 2.176835 4.234283 2.459036 17 H 3.333122 2.154925 1.075751 4.815205 4.234288 18 C 2.518658 2.904237 2.549365 2.204258 3.453400 19 H 3.411641 3.845649 3.301533 2.502527 4.290650 20 H 2.902399 3.387353 3.256610 2.543014 3.689711 21 C 2.904365 2.518746 1.529584 3.515247 3.969417 22 H 3.845529 3.411694 2.152899 4.189683 4.916953 23 H 3.387976 2.902767 2.130029 4.172438 4.382490 16 17 18 19 20 16 H 0.000000 17 H 2.467442 0.000000 18 C 3.969260 3.515327 0.000000 19 H 4.917083 4.190269 1.079671 0.000000 20 H 4.381732 4.171995 1.083917 1.735838 0.000000 21 C 3.453487 2.204222 1.557269 2.194960 2.171068 22 H 4.290783 2.502872 2.194897 2.345154 2.888368 23 H 3.690039 2.542533 2.171044 2.888139 2.272322 21 22 23 21 C 0.000000 22 H 1.079659 0.000000 23 H 1.083908 1.735798 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2175230 0.9165316 0.6929592 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.9799154535 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\exo_IRC.chk" B after Tr= 0.000136 0.000000 0.000123 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.631127117 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.50D-02 6.16D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.81D-03 1.20D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-04 2.25D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.82D-06 2.46D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.16D-08 1.94D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.93D-10 1.95D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.20D-12 1.48D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.67D-15 7.95D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 473 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000614989 0.000004041 -0.005706579 2 6 0.036932916 -0.016906398 0.029819986 3 1 -0.001526908 0.001205354 -0.000051463 4 6 0.036982925 0.016891792 0.029805857 5 1 -0.001534556 -0.001204617 -0.000053184 6 6 0.002055203 0.001461159 0.001799092 7 6 0.002051616 -0.001455944 0.001786446 8 8 -0.002988882 -0.000111839 -0.000526064 9 8 -0.002977056 0.000123292 -0.000529747 10 6 -0.043479800 -0.011082544 -0.023199197 11 6 0.005522985 -0.007321974 -0.005719581 12 6 0.005537706 0.007293008 -0.005730215 13 6 -0.043430425 0.011116919 -0.023208847 14 1 -0.000988080 -0.000637522 -0.000405012 15 1 0.002733624 0.000324736 0.002524840 16 1 0.002731648 -0.000327717 0.002523810 17 1 -0.000982445 0.000637840 -0.000402659 18 6 0.000073788 -0.000416255 -0.000963809 19 1 0.000315009 -0.000245020 0.001108993 20 1 0.000972532 0.000501350 -0.001515216 21 6 0.000091248 0.000410195 -0.000954864 22 1 0.000317438 0.000243829 0.001111215 23 1 0.000974524 -0.000503686 -0.001513800 ------------------------------------------------------------------- Cartesian Forces: Max 0.043479800 RMS 0.012356427 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 = 0.000008088 at pt 19 Maximum DWI gradient std dev = 0.003602876 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 1.68334 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.901216 0.001263 0.388672 2 6 0 -0.218707 -0.735729 -1.051366 3 1 0 -0.083771 -1.293148 -1.957146 4 6 0 -0.217805 0.735093 -1.051983 5 1 0 -0.082227 1.291704 -1.958153 6 6 0 -1.367234 1.149488 -0.197088 7 6 0 -1.369080 -1.148013 -0.196588 8 8 0 -1.758002 2.240516 0.077910 9 8 0 -1.761716 -2.238320 0.078605 10 6 0 1.312078 1.330220 0.049837 11 6 0 2.378903 0.666437 -0.665082 12 6 0 2.377565 -0.670779 -0.664283 13 6 0 1.309200 -1.331632 0.051168 14 1 0 1.274894 2.403835 -0.015846 15 1 0 3.004706 1.228293 -1.330463 16 1 0 3.002298 -1.234667 -1.328951 17 1 0 1.270225 -2.405283 -0.013037 18 6 0 1.005659 0.778862 1.446553 19 1 0 0.063634 1.173255 1.797461 20 1 0 1.768037 1.138387 2.127712 21 6 0 1.003606 -0.778044 1.447260 22 1 0 0.060399 -1.169549 1.798194 23 1 0 1.764718 -1.138933 2.129099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.334031 0.000000 3 H 3.237509 1.072083 0.000000 4 C 2.334066 1.470823 2.225095 0.000000 5 H 3.237522 2.225168 2.584853 1.072074 0.000000 6 C 1.395232 2.367054 3.272850 1.491226 2.184678 7 C 1.395182 1.491302 2.184639 2.367113 3.272815 8 O 2.265246 3.535919 4.408093 2.432110 2.802502 9 O 2.265244 2.432178 2.802344 3.535969 4.407963 10 C 3.493736 2.797158 3.585866 1.977050 2.444913 11 C 4.457832 2.977055 3.402082 2.626271 2.849589 12 C 4.457390 2.625772 2.849037 2.977035 3.402355 13 C 3.492461 1.976152 2.444416 2.796433 3.585433 14 H 4.002956 3.627672 4.391161 2.467069 2.617474 15 H 5.341263 3.784926 4.035974 3.271907 3.150741 16 H 5.340618 3.271218 3.149900 3.784935 4.036427 17 H 4.001358 2.466264 2.617195 3.627066 4.390936 18 C 3.189623 3.167437 4.131011 2.782349 3.610891 19 H 2.686799 3.440894 4.494658 2.896640 3.760312 20 H 4.216720 4.191181 5.101727 3.770501 4.487904 21 C 3.188403 2.781900 3.610775 3.166645 4.130342 22 H 2.684304 2.895875 3.760139 3.439269 4.493135 23 H 4.215234 3.769868 4.487548 4.190662 5.101454 6 7 8 9 10 6 C 0.000000 7 C 2.297501 0.000000 8 O 1.191078 3.421803 0.000000 9 O 3.421821 1.191076 4.478837 0.000000 10 C 2.696730 3.659367 3.202314 4.709937 0.000000 11 C 3.806035 4.190356 4.488178 5.112279 1.445625 12 C 4.189889 3.805764 5.111693 4.488064 2.376810 13 C 3.657989 2.695975 4.708363 3.202086 2.661854 14 H 2.930371 4.431578 3.038736 5.547929 1.076265 15 H 4.517146 5.105145 5.068677 6.059839 2.186460 16 H 5.104715 4.516492 6.059423 5.067974 3.366979 17 H 4.430176 2.929223 5.546339 3.037917 3.736266 18 C 2.910248 3.471620 3.412834 4.316599 1.532548 19 H 2.454827 3.378933 2.722913 4.233817 2.153472 20 H 3.903171 4.524544 4.224846 5.297183 2.135945 21 C 3.469890 2.910112 4.314313 3.413594 2.548081 22 H 3.375977 2.454187 4.230189 2.723850 3.297316 23 H 4.522957 3.902511 5.295054 4.224797 3.259590 11 12 13 14 15 11 C 0.000000 12 C 1.337217 0.000000 13 C 2.376880 1.445684 0.000000 14 H 2.158448 3.330107 3.736226 0.000000 15 H 1.072401 2.107979 3.367026 2.470297 0.000000 16 H 2.107971 1.072401 2.186484 4.236375 2.462962 17 H 3.330134 2.158432 1.076275 4.809121 4.236379 18 C 2.521396 2.905033 2.548220 2.202643 3.451086 19 H 3.417814 3.849017 3.297792 2.503909 4.293815 20 H 2.897515 3.382284 3.259381 2.537595 3.673746 21 C 2.905159 2.521485 1.532619 3.512638 3.968064 22 H 3.848900 3.417869 2.153573 4.187459 4.920070 23 H 3.382902 2.897884 2.135984 4.170362 4.371487 16 17 18 19 20 16 H 0.000000 17 H 2.470232 0.000000 18 C 3.967908 3.512717 0.000000 19 H 4.920192 4.188042 1.079858 0.000000 20 H 4.370733 4.169919 1.083723 1.736454 0.000000 21 C 3.451177 2.202603 1.556907 2.194027 2.172574 22 H 4.293955 2.504251 2.193963 2.342806 2.889841 23 H 3.674082 2.537107 2.172550 2.889616 2.277323 21 22 23 21 C 0.000000 22 H 1.079847 0.000000 23 H 1.083714 1.736415 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2202767 0.9191351 0.6938820 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.6703699667 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\exo_IRC.chk" B after Tr= 0.000168 0.000000 0.000149 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.639968148 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.49D-02 5.96D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.84D-03 1.36D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-04 2.27D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.82D-06 2.38D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.19D-08 1.91D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.92D-10 1.83D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-12 1.32D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.35D-15 8.00D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 472 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000203922 0.000005162 -0.006697177 2 6 0.039644009 -0.017048126 0.032523966 3 1 -0.001218118 0.001335914 0.000230735 4 6 0.039701040 0.017034048 0.032511700 5 1 -0.001226345 -0.001335788 0.000229150 6 6 0.002602432 0.001478864 0.002635062 7 6 0.002598740 -0.001473494 0.002620881 8 8 -0.003384558 -0.000252731 -0.000810530 9 8 -0.003372190 0.000265616 -0.000814746 10 6 -0.046066365 -0.012026170 -0.025542576 11 6 0.005185367 -0.006409924 -0.005810150 12 6 0.005198496 0.006381183 -0.005820657 13 6 -0.046005257 0.012059518 -0.025548397 14 1 -0.001212154 -0.000739189 -0.000548331 15 1 0.002955999 0.000429094 0.002888146 16 1 0.002953805 -0.000432085 0.002887045 17 1 -0.001206107 0.000739647 -0.000546117 18 6 -0.000131661 -0.000493280 -0.001654959 19 1 0.000365476 -0.000261510 0.001234722 20 1 0.001079120 0.000561054 -0.001780154 21 6 -0.000114224 0.000486052 -0.001645946 22 1 0.000367771 0.000260174 0.001236661 23 1 0.001080802 -0.000564030 -0.001778328 ------------------------------------------------------------------- Cartesian Forces: Max 0.046066365 RMS 0.013212843 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 = 0.000007495 at pt 29 Maximum DWI gradient std dev = 0.002981553 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 1.96389 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.901227 0.001264 0.386673 2 6 0 -0.203614 -0.741982 -1.038820 3 1 0 -0.088298 -1.287328 -1.956007 4 6 0 -0.202690 0.741341 -1.039441 5 1 0 -0.086791 1.285885 -1.957023 6 6 0 -1.366151 1.150032 -0.195952 7 6 0 -1.367998 -1.148555 -0.195458 8 8 0 -1.758995 2.240424 0.077642 9 8 0 -1.762706 -2.238224 0.078335 10 6 0 1.294635 1.325608 0.040001 11 6 0 2.380723 0.664172 -0.667216 12 6 0 2.379391 -0.668525 -0.666422 13 6 0 1.291781 -1.327009 0.041330 14 1 0 1.269024 2.400512 -0.018621 15 1 0 3.018348 1.230596 -1.317173 16 1 0 3.015930 -1.236984 -1.315665 17 1 0 1.264384 -2.401958 -0.015802 18 6 0 1.005569 0.778664 1.445786 19 1 0 0.065336 1.172105 1.803129 20 1 0 1.773075 1.140974 2.119344 21 6 0 1.003522 -0.777849 1.446496 22 1 0 0.062111 -1.168406 1.803869 23 1 0 1.769762 -1.141534 2.120739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.338020 0.000000 3 H 3.230377 1.073281 0.000000 4 C 2.338064 1.483323 2.229054 0.000000 5 H 3.230378 2.229122 2.573214 1.073274 0.000000 6 C 1.394785 2.375213 3.266715 1.494036 2.180961 7 C 1.394738 1.494106 2.180923 2.375281 3.266666 8 O 2.264854 3.544071 4.401363 2.432531 2.801298 9 O 2.264855 2.432600 2.801141 3.544133 4.401218 10 C 3.476723 2.771918 3.567070 1.936116 2.428583 11 C 4.459286 2.965494 3.400794 2.611232 2.852850 12 C 4.458847 2.610745 2.852268 2.965469 3.401091 13 C 3.475467 1.935249 2.428075 2.771206 3.566663 14 H 3.996392 3.617283 4.381319 2.441488 2.614963 15 H 5.349445 3.788084 4.049605 3.269800 3.170859 16 H 5.348799 3.269118 3.169984 3.788084 4.050071 17 H 3.994816 2.440718 2.614678 3.616693 4.381118 18 C 3.189911 3.154006 4.127598 2.763627 3.609658 19 H 2.691577 3.436966 4.494833 2.887490 3.764947 20 H 4.219192 4.174544 5.096062 3.747168 4.482952 21 C 3.188700 2.763197 3.609525 3.153215 4.126950 22 H 2.689102 2.886751 3.764763 3.435356 4.493331 23 H 4.217717 3.746555 4.482578 4.174030 5.095812 6 7 8 9 10 6 C 0.000000 7 C 2.298588 0.000000 8 O 1.190854 3.422374 0.000000 9 O 3.422392 1.190854 4.478649 0.000000 10 C 2.676991 3.642326 3.187940 4.695711 0.000000 11 C 3.807521 4.190638 4.491843 5.113487 1.455075 12 C 4.190176 3.807251 5.112910 4.491723 2.377456 13 C 3.640967 2.676255 4.694159 3.187722 2.652619 14 H 2.922207 4.425047 3.033776 5.542441 1.076805 15 H 4.526307 5.114551 5.078215 6.069483 2.195936 16 H 5.114121 4.525650 6.069067 5.077507 3.371582 17 H 4.423663 2.921083 5.540872 3.032975 3.728107 18 C 2.908311 3.470112 3.413411 4.316813 1.535884 19 H 2.458855 3.381458 2.728881 4.236389 2.154845 20 H 3.900694 4.524001 4.225264 5.299664 2.141649 21 C 3.468387 2.908185 4.314537 3.414172 2.547058 22 H 3.378517 2.458234 4.232778 2.729823 3.294003 23 H 4.522420 3.900046 5.297548 4.225218 3.262210 11 12 13 14 15 11 C 0.000000 12 C 1.332697 0.000000 13 C 2.377527 1.455132 0.000000 14 H 2.161348 3.327393 3.728072 0.000000 15 H 1.072308 2.106752 3.371632 2.472867 0.000000 16 H 2.106743 1.072308 2.195957 4.238558 2.467581 17 H 3.327417 2.161328 1.076815 4.802473 4.238561 18 C 2.523675 2.905712 2.547209 2.200974 3.448110 19 H 3.423685 3.852460 3.294492 2.505318 4.296508 20 H 2.891625 3.376743 3.262012 2.532073 3.656280 21 C 2.905836 2.523765 1.535957 3.509848 3.966263 22 H 3.852346 3.423741 2.154945 4.185127 4.922951 23 H 3.377357 2.891998 2.141684 4.168176 4.359496 16 17 18 19 20 16 H 0.000000 17 H 2.472797 0.000000 18 C 3.966106 3.509926 0.000000 19 H 4.923067 4.185708 1.080059 0.000000 20 H 4.358745 4.167731 1.083519 1.737047 0.000000 21 C 3.448206 2.200931 1.556514 2.193102 2.174124 22 H 4.296655 2.505656 2.193038 2.340513 2.891393 23 H 3.656627 2.531577 2.174101 2.891171 2.282511 21 22 23 21 C 0.000000 22 H 1.080048 0.000000 23 H 1.083511 1.737009 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2232203 0.9218278 0.6948079 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.4248624189 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\exo_IRC.chk" B after Tr= 0.000200 0.000000 0.000172 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.649264887 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.48D-02 5.72D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.88D-03 1.53D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.20D-04 2.12D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.81D-06 2.32D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.19D-08 1.85D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.88D-10 1.64D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-12 1.24D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.94D-15 7.74D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 472 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000305872 0.000006268 -0.007601566 2 6 0.041003024 -0.016401191 0.034323104 3 1 -0.000806574 0.001419937 0.000541457 4 6 0.041065915 0.016389156 0.034314741 5 1 -0.000814804 -0.001420302 0.000540305 6 6 0.003243773 0.001432179 0.003493184 7 6 0.003239767 -0.001426695 0.003477596 8 8 -0.003712701 -0.000410527 -0.001120873 9 8 -0.003699685 0.000424846 -0.001125640 10 6 -0.047033085 -0.012582699 -0.027071419 11 6 0.004537658 -0.005314936 -0.005667147 12 6 0.004549384 0.005287413 -0.005677058 13 6 -0.046960125 0.012612540 -0.027071493 14 1 -0.001437213 -0.000821932 -0.000706908 15 1 0.003069460 0.000519039 0.003196797 16 1 0.003067200 -0.000521885 0.003195680 17 1 -0.001430758 0.000822422 -0.000704794 18 6 -0.000369881 -0.000546242 -0.002473230 19 1 0.000413518 -0.000258913 0.001317520 20 1 0.001158099 0.000595943 -0.002019008 21 6 -0.000352266 0.000537644 -0.002463713 22 1 0.000415652 0.000257351 0.001319162 23 1 0.001159513 -0.000599415 -0.002016696 ------------------------------------------------------------------- Cartesian Forces: Max 0.047033085 RMS 0.013642176 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 = 0.000006822 at pt 67 Maximum DWI gradient std dev = 0.002535505 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 2.24444 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.901387 0.001266 0.384479 2 6 0 -0.188545 -0.747764 -1.026024 3 1 0 -0.090836 -1.281295 -1.953454 4 6 0 -0.187597 0.747120 -1.026647 5 1 0 -0.089363 1.279850 -1.954475 6 6 0 -1.364844 1.150541 -0.194527 7 6 0 -1.366693 -1.149063 -0.194039 8 8 0 -1.760049 2.240288 0.077291 9 8 0 -1.763756 -2.238084 0.077983 10 6 0 1.277443 1.320952 0.029943 11 6 0 2.382226 0.662369 -0.669221 12 6 0 2.380897 -0.666731 -0.668431 13 6 0 1.274618 -1.322342 0.031273 14 1 0 1.262322 2.396931 -0.022039 15 1 0 3.032020 1.233212 -1.302930 16 1 0 3.029591 -1.239612 -1.301427 17 1 0 1.257711 -2.398375 -0.019211 18 6 0 1.005392 0.778456 1.444718 19 1 0 0.067201 1.171029 1.808954 20 1 0 1.778300 1.143608 2.110177 21 6 0 1.003351 -0.777644 1.445431 22 1 0 0.063986 -1.167337 1.809702 23 1 0 1.774993 -1.144184 2.111584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.341879 0.000000 3 H 3.223196 1.074397 0.000000 4 C 2.341933 1.494884 2.232219 0.000000 5 H 3.223184 2.232280 2.561146 1.074391 0.000000 6 C 1.394260 2.382987 3.260483 1.497024 2.177381 7 C 1.394216 1.497088 2.177346 2.383067 3.260417 8 O 2.264412 3.551814 4.394513 2.433277 2.800304 9 O 2.264414 2.433347 2.800150 3.551890 4.394353 10 C 3.460091 2.746593 3.546511 1.895259 2.409930 11 C 4.460570 2.953751 3.397516 2.595944 2.853404 12 C 4.460135 2.595472 2.852795 2.953719 3.397834 13 C 3.458859 1.894430 2.409417 2.745895 3.546131 14 H 3.989176 3.605843 4.369296 2.415239 2.609450 15 H 5.357569 3.791171 4.061792 3.267805 3.188999 16 H 5.356922 3.267134 3.188094 3.791162 4.062270 17 H 3.987624 2.414507 2.609164 3.605271 4.369118 18 C 3.190218 3.139967 4.122118 2.744421 3.606160 19 H 2.696816 3.432823 4.493838 2.878412 3.768256 20 H 4.221738 4.157105 5.087919 3.723119 4.475278 21 C 3.189016 2.744011 3.606013 3.139177 4.121488 22 H 2.694361 2.877699 3.768062 3.431226 4.492356 23 H 4.220274 3.722527 4.474891 4.156595 5.087691 6 7 8 9 10 6 C 0.000000 7 C 2.299604 0.000000 8 O 1.190639 3.422871 0.000000 9 O 3.422890 1.190640 4.478374 0.000000 10 C 2.657274 3.625271 3.173921 4.681659 0.000000 11 C 3.808435 4.190641 4.495058 5.114695 1.463936 12 C 4.190184 3.808165 5.114127 4.494934 2.378281 13 C 3.623934 2.656560 4.680134 3.173717 2.643296 14 H 2.912944 4.417620 3.028057 5.536291 1.077340 15 H 4.535174 5.123821 5.087547 6.079168 2.205173 16 H 5.123390 4.534514 6.078752 5.086835 3.376249 17 H 4.416258 2.911844 5.534743 3.027276 3.719704 18 C 2.905785 3.468088 3.413864 4.316903 1.539448 19 H 2.462745 3.383911 2.735108 4.239188 2.156859 20 H 3.897571 4.522911 4.225546 5.302057 2.147016 21 C 3.466368 2.905670 4.314638 3.414627 2.546141 22 H 3.380983 2.462143 4.235594 2.736053 3.291140 23 H 4.521337 3.896935 5.299954 4.225504 3.264610 11 12 13 14 15 11 C 0.000000 12 C 1.329101 0.000000 13 C 2.378353 1.463989 0.000000 14 H 2.163731 3.324915 3.719675 0.000000 15 H 1.072232 2.106261 3.376302 2.475227 0.000000 16 H 2.106252 1.072231 2.205190 4.240815 2.472826 17 H 3.324936 2.163706 1.077349 4.795309 4.240817 18 C 2.525448 2.906196 2.546303 2.199284 3.444356 19 H 3.429202 3.855903 3.291642 2.506728 4.298585 20 H 2.884679 3.370625 3.264421 2.526538 3.637188 21 C 2.906318 2.525539 1.539521 3.506916 3.963903 22 H 3.855790 3.429260 2.156957 4.182737 4.925478 23 H 3.371237 2.885058 2.147046 4.165894 4.346382 16 17 18 19 20 16 H 0.000000 17 H 2.475150 0.000000 18 C 3.963747 3.506994 0.000000 19 H 4.925588 4.183317 1.080270 0.000000 20 H 4.345631 4.165447 1.083309 1.737626 0.000000 21 C 3.444458 2.199237 1.556101 2.192225 2.175693 22 H 4.298739 2.507061 2.192161 2.338369 2.893031 23 H 3.637549 2.526037 2.175670 2.892810 2.287795 21 22 23 21 C 0.000000 22 H 1.080260 0.000000 23 H 1.083301 1.737589 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2263781 0.9246228 0.6957433 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.2514927414 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\exo_IRC.chk" B after Tr= 0.000231 0.000000 0.000192 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.658746143 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.48D-02 5.43D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.91D-03 1.70D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-04 1.91D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.80D-06 2.55D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.16D-08 2.02D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.81D-10 1.44D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.05D-12 1.11D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.50D-15 7.63D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 471 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000872778 0.000007311 -0.008401015 2 6 0.041112920 -0.015153670 0.035265221 3 1 -0.000351057 0.001460029 0.000842465 4 6 0.041180161 0.015144827 0.035262283 5 1 -0.000358759 -0.001460688 0.000841976 6 6 0.003937893 0.001340826 0.004314747 7 6 0.003933302 -0.001335184 0.004297908 8 8 -0.003964320 -0.000576560 -0.001438950 9 8 -0.003950565 0.000592311 -0.001444293 10 6 -0.046584407 -0.012753694 -0.027768711 11 6 0.003687005 -0.004213409 -0.005353348 12 6 0.003697945 0.004187813 -0.005362315 13 6 -0.046500184 0.012778070 -0.027761721 14 1 -0.001643239 -0.000878184 -0.000865322 15 1 0.003084408 0.000587375 0.003446314 16 1 0.003082250 -0.000589928 0.003445225 17 1 -0.001636351 0.000878582 -0.000863224 18 6 -0.000603882 -0.000568913 -0.003370757 19 1 0.000458242 -0.000238752 0.001354212 20 1 0.001207938 0.000604193 -0.002219438 21 6 -0.000585855 0.000558744 -0.003360245 22 1 0.000460194 0.000236900 0.001355558 23 1 0.001209138 -0.000607998 -0.002216569 ------------------------------------------------------------------- Cartesian Forces: Max 0.046584407 RMS 0.013689565 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 = 0.000006262 at pt 29 Maximum DWI gradient std dev = 0.002221185 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 2.52499 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.901709 0.001268 0.382066 2 6 0 -0.173552 -0.753040 -1.012959 3 1 0 -0.091399 -1.275087 -1.949563 4 6 0 -0.172579 0.752393 -1.013581 5 1 0 -0.089958 1.273639 -1.950586 6 6 0 -1.363272 1.151015 -0.192803 7 6 0 -1.365122 -1.149534 -0.192321 8 8 0 -1.761167 2.240105 0.076851 9 8 0 -1.764870 -2.237896 0.077542 10 6 0 1.260543 1.316272 0.019715 11 6 0 2.383397 0.660953 -0.671097 12 6 0 2.382073 -0.665325 -0.670309 13 6 0 1.257751 -1.317655 0.021050 14 1 0 1.254752 2.393132 -0.026146 15 1 0 3.045671 1.236103 -1.287652 16 1 0 3.043234 -1.242514 -1.286153 17 1 0 1.250171 -2.394575 -0.023309 18 6 0 1.005133 0.778244 1.443304 19 1 0 0.069259 1.170069 1.814881 20 1 0 1.783716 1.146239 2.100179 21 6 0 1.003099 -0.777436 1.444022 22 1 0 0.066051 -1.166386 1.815633 23 1 0 1.780414 -1.146833 2.101600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.345549 0.000000 3 H 3.216023 1.075412 0.000000 4 C 2.345615 1.505434 2.234576 0.000000 5 H 3.215998 2.234628 2.548727 1.075408 0.000000 6 C 1.393667 2.390296 3.254203 1.500108 2.173975 7 C 1.393626 1.500164 2.173944 2.390388 3.254122 8 O 2.263912 3.559090 4.387602 2.434325 2.799553 9 O 2.263917 2.434395 2.799404 3.559181 4.387427 10 C 3.443889 2.721231 3.524337 1.854589 2.389092 11 C 4.461667 2.941808 3.392247 2.580440 2.851309 12 C 4.461236 2.579985 2.850677 2.941769 3.392584 13 C 3.442685 1.853805 2.388584 2.720552 3.523985 14 H 3.981318 3.593362 4.355167 2.388372 2.600957 15 H 5.365571 3.794147 4.072519 3.265919 3.205162 16 H 5.364924 3.265261 3.204231 3.794128 4.073007 17 H 3.979792 2.387683 2.600676 3.592807 4.355013 18 C 3.190556 3.125277 4.114620 2.724694 3.600435 19 H 2.702548 3.428408 4.491730 2.869344 3.770255 20 H 4.224361 4.138815 5.077331 3.698339 4.464929 21 C 3.189363 2.724308 3.600278 3.124485 4.114006 22 H 2.700113 2.868658 3.770055 3.426823 4.490264 23 H 4.222909 3.697774 4.464533 4.138308 5.077124 6 7 8 9 10 6 C 0.000000 7 C 2.300550 0.000000 8 O 1.190442 3.423296 0.000000 9 O 3.423315 1.190444 4.478003 0.000000 10 C 2.637590 3.608224 3.160295 4.667824 0.000000 11 C 3.808733 4.190284 4.497839 5.115848 1.472231 12 C 4.189833 3.808464 5.115291 4.497710 2.379220 13 C 3.606913 2.636903 4.666330 3.160107 2.633928 14 H 2.902529 4.409289 3.021554 5.529492 1.077851 15 H 4.543645 5.132846 5.096625 6.088820 2.214118 16 H 5.132415 4.542985 6.088405 5.095911 3.380926 17 H 4.407949 2.901456 5.527969 3.020793 3.711111 18 C 2.902610 3.465502 3.414183 4.316865 1.543151 19 H 2.466435 3.386276 2.741565 4.242240 2.159434 20 H 3.893754 4.521207 4.225706 5.304328 2.151964 21 C 3.463788 2.902507 4.314611 3.414947 2.545297 22 H 3.383360 2.465851 4.238664 2.742511 3.288727 23 H 4.519640 3.893132 5.302240 4.225668 3.266710 11 12 13 14 15 11 C 0.000000 12 C 1.326279 0.000000 13 C 2.379292 1.472280 0.000000 14 H 2.165697 3.322642 3.711087 0.000000 15 H 1.072169 2.106396 3.380982 2.477399 0.000000 16 H 2.106387 1.072168 2.214130 4.243136 2.478619 17 H 3.322662 2.165668 1.077860 4.787709 4.243137 18 C 2.526670 2.906410 2.545469 2.197603 3.439703 19 H 3.434315 3.859268 3.289242 2.508118 4.299896 20 H 2.876646 3.363838 3.266526 2.521072 3.616354 21 C 2.906529 2.526764 1.543222 3.503886 3.960869 22 H 3.859156 3.434375 2.159529 4.180350 4.927522 23 H 3.364451 2.877035 2.151987 4.163529 4.332008 16 17 18 19 20 16 H 0.000000 17 H 2.477316 0.000000 18 C 3.960714 3.503965 0.000000 19 H 4.927626 4.180931 1.080489 0.000000 20 H 4.331256 4.163080 1.083096 1.738196 0.000000 21 C 3.439812 2.197554 1.555681 2.191431 2.177253 22 H 4.300057 2.508445 2.191367 2.336458 2.894750 23 H 3.616731 2.520567 2.177230 2.894528 2.293075 21 22 23 21 C 0.000000 22 H 1.080480 0.000000 23 H 1.083089 1.738160 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2297708 0.9275301 0.6966922 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 831.1571083616 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\exo_IRC.chk" B after Tr= 0.000260 0.000000 0.000210 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.668168145 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0026 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.47D-02 5.10D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.95D-03 1.87D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.22D-04 1.85D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.79D-06 2.78D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.12D-08 2.08D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.73D-10 1.36D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.00D-12 1.04D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.10D-15 8.37D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001460574 0.000008272 -0.009080789 2 6 0.040071037 -0.013466372 0.035378443 3 1 0.000094861 0.001462997 0.001104314 4 6 0.040140857 0.013461496 0.035381919 5 1 0.000088107 -0.001463713 0.001104632 6 6 0.004632933 0.001221653 0.005055398 7 6 0.004627495 -0.001215721 0.005037469 8 8 -0.004131190 -0.000744282 -0.001749864 9 8 -0.004116635 0.000761445 -0.001755800 10 6 -0.044890143 -0.012542676 -0.027634329 11 6 0.002724489 -0.003205141 -0.004915836 12 6 0.002735500 0.003181945 -0.004923552 13 6 -0.044795916 0.012560114 -0.027619568 14 1 -0.001810900 -0.000902752 -0.001008379 15 1 0.003012000 0.000629488 0.003631855 16 1 0.003010120 -0.000631616 0.003630834 17 1 -0.001803556 0.000902934 -0.001006200 18 6 -0.000801195 -0.000558771 -0.004297022 19 1 0.000498372 -0.000204084 0.001344174 20 1 0.001227836 0.000585752 -0.002370700 21 6 -0.000782520 0.000546848 -0.004285021 22 1 0.000500132 0.000201901 0.001345240 23 1 0.001228890 -0.000589717 -0.002367218 ------------------------------------------------------------------- Cartesian Forces: Max 0.044890143 RMS 0.013390916 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= -0.0001574559 Current lowest Hessian eigenvalue = 0.0002303239 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005897 at pt 29 Maximum DWI gradient std dev = 0.002034031 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 2.80554 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.902208 0.001271 0.379404 2 6 0 -0.158693 -0.757780 -0.999605 3 1 0 -0.090073 -1.268706 -1.944433 4 6 0 -0.157694 0.757132 -1.000224 5 1 0 -0.088659 1.267255 -1.945454 6 6 0 -1.361395 1.151455 -0.190765 7 6 0 -1.363248 -1.149972 -0.190290 8 8 0 -1.762354 2.239869 0.076311 9 8 0 -1.766053 -2.237655 0.077000 10 6 0 1.243979 1.311598 0.009375 11 6 0 2.384225 0.659856 -0.672844 12 6 0 2.382905 -0.664236 -0.672059 13 6 0 1.241224 -1.312976 0.010716 14 1 0 1.246308 2.389166 -0.030967 15 1 0 3.059272 1.239230 -1.271234 16 1 0 3.056826 -1.245650 -1.269739 17 1 0 1.241761 -2.390609 -0.028119 18 6 0 1.004802 0.778034 1.441497 19 1 0 0.071541 1.169264 1.820848 20 1 0 1.789328 1.148814 2.089321 21 6 0 1.002775 -0.777231 1.442220 22 1 0 0.068341 -1.165591 1.821604 23 1 0 1.786030 -1.149425 2.090760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.348971 0.000000 3 H 3.208877 1.076315 0.000000 4 C 2.349049 1.514913 2.236095 0.000000 5 H 3.208838 2.236136 2.535962 1.076313 0.000000 6 C 1.393016 2.397059 3.247890 1.503201 2.170760 7 C 1.392978 1.503248 2.170735 2.397165 3.247793 8 O 2.263348 3.565841 4.380642 2.435646 2.799065 9 O 2.263355 2.435716 2.798922 3.565948 4.380453 10 C 3.428173 2.695896 3.500718 1.814224 2.366272 11 C 4.462563 2.929659 3.385032 2.564760 2.846687 12 C 4.462138 2.564325 2.846039 2.929612 3.385384 13 C 3.427002 1.813494 2.365781 2.695240 3.500397 14 H 3.972858 3.579882 4.339042 2.360977 2.589610 15 H 5.373400 3.796990 4.081827 3.264159 3.219445 16 H 5.372755 3.263518 3.218496 3.796961 4.082323 17 H 3.971361 2.360336 2.589345 3.579349 4.338912 18 C 3.190942 3.109892 4.105170 2.704411 3.592552 19 H 2.708810 3.423661 4.488558 2.860218 3.770980 20 H 4.227069 4.119630 5.064358 3.672819 4.451997 21 C 3.189760 2.704052 3.592392 3.109099 4.104569 22 H 2.706395 2.859559 3.770777 3.422086 4.487106 23 H 4.225629 3.672286 4.451603 4.119127 5.064170 6 7 8 9 10 6 C 0.000000 7 C 2.301427 0.000000 8 O 1.190270 3.423650 0.000000 9 O 3.423669 1.190274 4.477525 0.000000 10 C 2.617953 3.591215 3.147095 4.654252 0.000000 11 C 3.808378 4.189497 4.500199 5.116898 1.479983 12 C 4.189053 3.808110 5.116352 4.500066 2.380216 13 C 3.589936 2.617298 4.652794 3.146926 2.624576 14 H 2.890948 4.400075 3.014274 5.522087 1.078325 15 H 4.551639 5.141537 5.105412 6.098379 2.222720 16 H 5.141106 4.550979 6.097966 5.104698 3.385567 17 H 4.398760 2.889905 5.520592 3.013535 3.702398 18 C 2.898726 3.462311 3.414358 4.316697 1.546891 19 H 2.469860 3.388532 2.748231 4.245568 2.162476 20 H 3.889198 4.518825 4.225761 5.306443 2.156405 21 C 3.460603 2.898636 4.314457 3.415124 2.544491 22 H 3.385628 2.469293 4.242010 2.749175 3.286757 23 H 4.517266 3.888591 5.304370 4.225727 3.268427 11 12 13 14 15 11 C 0.000000 12 C 1.324094 0.000000 13 C 2.380288 1.480027 0.000000 14 H 2.167342 3.320560 3.702380 0.000000 15 H 1.072116 2.107052 3.385623 2.479405 0.000000 16 H 2.107043 1.072116 2.222725 4.245517 2.484882 17 H 3.320577 2.167310 1.078333 4.779778 4.245517 18 C 2.527294 2.906275 2.544672 2.195956 3.434015 19 H 3.438968 3.862475 3.287286 2.509473 4.300279 20 H 2.867497 3.356293 3.268245 2.515744 3.593642 21 C 2.906393 2.527390 1.546960 3.500809 3.957035 22 H 3.862364 3.439030 2.162567 4.178029 4.928944 23 H 3.356909 2.867897 2.156419 4.161087 4.316227 16 17 18 19 20 16 H 0.000000 17 H 2.479316 0.000000 18 C 3.956881 3.500889 0.000000 19 H 4.929043 4.178611 1.080714 0.000000 20 H 4.315471 4.160637 1.082883 1.738761 0.000000 21 C 3.434132 2.195905 1.555267 2.190753 2.178774 22 H 4.300448 2.509793 2.190690 2.334858 2.896540 23 H 3.594041 2.515237 2.178752 2.896316 2.298241 21 22 23 21 C 0.000000 22 H 1.080705 0.000000 23 H 1.082876 1.738725 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2334190 0.9305585 0.6976572 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.1480481270 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\exo_IRC.chk" B after Tr= 0.000288 0.000000 0.000225 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.677306131 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0026 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.47D-02 4.74D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 3.98D-03 2.04D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.23D-04 1.83D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.79D-06 2.98D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.07D-08 2.02D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.66D-10 1.28D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 9.61D-13 9.66D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.77D-15 8.58D-09. InvSVY: IOpt=1 It= 1 EMax= 8.60D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002040452 0.000009151 -0.009625979 2 6 0.037954983 -0.011468645 0.034666526 3 1 0.000485638 0.001436917 0.001305653 4 6 0.038025337 0.011468140 0.034676827 5 1 0.000480105 -0.001437454 0.001306838 6 6 0.005270947 0.001086230 0.005681025 7 6 0.005264475 -0.001079805 0.005662169 8 8 -0.004205594 -0.000907761 -0.002040780 9 8 -0.004190215 0.000926288 -0.002047321 10 6 -0.042075376 -0.011951024 -0.026675796 11 6 0.001725717 -0.002334739 -0.004385783 12 6 0.001737741 0.002314236 -0.004391928 13 6 -0.041973095 0.011960500 -0.026653193 14 1 -0.001922659 -0.000892349 -0.001122087 15 1 0.002862385 0.000642514 0.003747055 16 1 0.002860963 -0.000644095 0.003746143 17 1 -0.001914869 0.000892204 -0.001119740 18 6 -0.000933949 -0.000516095 -0.005199640 19 1 0.000532356 -0.000158723 0.001288481 20 1 0.001217533 0.000541689 -0.002463091 21 6 -0.000914416 0.000502271 -0.005185708 22 1 0.000533924 0.000156187 0.001289300 23 1 0.001218519 -0.000545639 -0.002458969 ------------------------------------------------------------------- Cartesian Forces: Max 0.042075376 RMS 0.012771057 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 = 0.000005723 at pt 29 Maximum DWI gradient std dev = 0.001973325 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 3.08608 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.902907 0.001274 0.376447 2 6 0 -0.144033 -0.761948 -0.985939 3 1 0 -0.087007 -1.262109 -1.938164 4 6 0 -0.143005 0.761301 -0.986554 5 1 0 -0.085617 1.260658 -1.939179 6 6 0 -1.359177 1.151863 -0.188386 7 6 0 -1.361032 -1.150377 -0.187919 8 8 0 -1.763618 2.239571 0.075658 9 8 0 -1.767312 -2.237352 0.076344 10 6 0 1.227801 1.306969 -0.001016 11 6 0 2.384698 0.659019 -0.674460 12 6 0 2.383384 -0.663407 -0.673678 13 6 0 1.225089 -1.308344 0.000336 14 1 0 1.237009 2.385095 -0.036514 15 1 0 3.072812 1.242554 -1.253528 16 1 0 3.070360 -1.248982 -1.252036 17 1 0 1.232500 -2.386540 -0.033654 18 6 0 1.004415 0.777836 1.439237 19 1 0 0.074090 1.168649 1.826791 20 1 0 1.795150 1.151270 2.077563 21 6 0 1.002397 -0.777039 1.439966 22 1 0 0.070897 -1.164990 1.827551 23 1 0 1.791856 -1.151900 2.079022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.352072 0.000000 3 H 3.201727 1.077100 0.000000 4 C 2.352162 1.523250 2.236714 0.000000 5 H 3.201674 2.236742 2.522768 1.077101 0.000000 6 C 1.392313 2.403193 3.241512 1.506215 2.167733 7 C 1.392278 1.506254 2.167713 2.403314 3.241401 8 O 2.262709 3.571997 4.373588 2.437203 2.798843 9 O 2.262718 2.437272 2.798708 3.572120 4.373386 10 C 3.413012 2.670659 3.475835 1.774302 2.341727 11 C 4.463250 2.917302 3.375946 2.548951 2.839708 12 C 4.462830 2.548539 2.839050 2.917246 3.376312 13 C 3.411879 1.773635 2.341264 2.670030 3.475548 14 H 3.963864 3.565469 4.321041 2.333178 2.575623 15 H 5.381021 3.799701 4.089808 3.262570 3.232046 16 H 5.380380 3.261952 3.231086 3.799662 4.090311 17 H 3.962400 2.332592 2.575384 3.564959 4.320938 18 C 3.191410 3.093760 4.093827 2.683525 3.582594 19 H 2.715655 3.418514 4.484354 2.850960 3.770478 20 H 4.229883 4.099498 5.049058 3.646550 4.436605 21 C 3.190240 2.683196 3.582437 3.092965 4.093238 22 H 2.713259 2.850327 3.770276 3.416949 4.482914 23 H 4.228457 3.646055 4.436222 4.098998 5.048889 6 7 8 9 10 6 C 0.000000 7 C 2.302240 0.000000 8 O 1.190127 3.423930 0.000000 9 O 3.423950 1.190131 4.476925 0.000000 10 C 2.598388 3.574288 3.134360 4.641001 0.000000 11 C 3.807330 4.188214 4.502149 5.117799 1.487204 12 C 4.187776 3.807066 5.117266 4.502012 2.381223 13 C 3.573046 2.597771 4.639584 3.134213 2.615314 14 H 2.878212 4.390023 3.006247 5.514136 1.078750 15 H 4.559087 5.149817 5.113886 6.107791 2.230920 16 H 5.149388 4.558432 6.107382 5.113173 3.390126 17 H 4.388738 2.877204 5.512674 3.005533 3.693655 18 C 2.894066 3.458465 3.414385 4.316399 1.550552 19 H 2.472949 3.390651 2.755088 4.249196 2.165885 20 H 3.883851 4.515692 4.225737 5.308368 2.160235 21 C 3.456764 2.893991 4.314175 3.415152 2.543683 22 H 3.387760 2.472399 4.245658 2.756029 3.285219 23 H 4.514141 3.883263 5.306312 4.225707 3.269671 11 12 13 14 15 11 C 0.000000 12 C 1.322427 0.000000 13 C 2.381294 1.487241 0.000000 14 H 2.168756 3.318662 3.693642 0.000000 15 H 1.072070 2.108134 3.390183 2.481269 0.000000 16 H 2.108126 1.072069 2.230916 4.247962 2.491538 17 H 3.318678 2.168721 1.078757 4.771637 4.247960 18 C 2.527255 2.905709 2.543871 2.194361 3.427129 19 H 3.443093 3.865438 3.285762 2.510782 4.299554 20 H 2.857185 3.347894 3.269487 2.510610 3.568882 21 C 2.905825 2.527355 1.550616 3.497731 3.952251 22 H 3.865327 3.443157 2.165970 4.175842 4.929586 23 H 3.348515 2.857601 2.160240 4.158567 4.298855 16 17 18 19 20 16 H 0.000000 17 H 2.481174 0.000000 18 C 3.952097 3.497814 0.000000 19 H 4.929681 4.176427 1.080943 0.000000 20 H 4.298093 4.158114 1.082670 1.739320 0.000000 21 C 3.427255 2.194309 1.554877 2.190226 2.180221 22 H 4.299732 2.511094 2.190164 2.333642 2.898382 23 H 3.569306 2.510102 2.180200 2.898153 2.303173 21 22 23 21 C 0.000000 22 H 1.080935 0.000000 23 H 1.082664 1.739285 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2373472 0.9337163 0.6986390 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.2308270949 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\exo_IRC.chk" B after Tr= 0.000314 0.000000 0.000239 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.685946232 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.47D-02 4.65D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 4.02D-03 2.20D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-04 1.87D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.79D-06 3.17D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.02D-08 2.38D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.59D-10 1.24D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 9.35D-13 9.73D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.52D-15 8.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002591450 0.000009956 -0.010017333 2 6 0.034820177 -0.009264777 0.033110563 3 1 0.000784374 0.001388735 0.001431532 4 6 0.034888652 0.009268654 0.033127438 5 1 0.000780166 -0.001388893 0.001433555 6 6 0.005788936 0.000940218 0.006162349 7 6 0.005781376 -0.000933038 0.006142735 8 8 -0.004179661 -0.001060154 -0.002299162 9 8 -0.004163493 0.001079968 -0.002306308 10 6 -0.038225827 -0.010976704 -0.024904682 11 6 0.000756093 -0.001613011 -0.003781142 12 6 0.000770039 0.001595350 -0.003785361 13 6 -0.038118226 0.010977648 -0.024874850 14 1 -0.001962940 -0.000845018 -0.001193921 15 1 0.002643993 0.000624400 0.003783150 16 1 0.002643212 -0.000625328 0.003782395 17 1 -0.001954773 0.000844463 -0.001191356 18 6 -0.000977215 -0.000443148 -0.006022704 19 1 0.000558380 -0.000106775 0.001189198 20 1 0.001177040 0.000473728 -0.002487086 21 6 -0.000956669 0.000427327 -0.006006497 22 1 0.000559768 0.000103886 0.001189818 23 1 0.001178046 -0.000477487 -0.002482332 ------------------------------------------------------------------- Cartesian Forces: Max 0.038225827 RMS 0.011845388 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 = 0.000005714 at pt 29 Maximum DWI gradient std dev = 0.002050844 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 3.36663 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.903843 0.001277 0.373128 2 6 0 -0.129651 -0.765499 -0.971932 3 1 0 -0.082415 -1.255205 -1.930856 4 6 0 -0.128594 0.764854 -0.972537 5 1 0 -0.081043 1.253754 -1.931860 6 6 0 -1.356572 1.152240 -0.185623 7 6 0 -1.358431 -1.150751 -0.185164 8 8 0 -1.764967 2.239201 0.074868 9 8 0 -1.768656 -2.236975 0.075552 10 6 0 1.212081 1.302436 -0.011386 11 6 0 2.384801 0.658393 -0.675937 12 6 0 2.383494 -0.662788 -0.675156 13 6 0 1.209417 -1.303813 -0.010019 14 1 0 1.226892 2.380993 -0.042793 15 1 0 3.086314 1.246037 -1.234325 16 1 0 3.083859 -1.252468 -1.232836 17 1 0 1.222426 -2.382442 -0.039919 18 6 0 1.003999 0.777657 1.436443 19 1 0 0.076966 1.168263 1.832643 20 1 0 1.801210 1.153538 2.064842 21 6 0 1.001990 -0.776868 1.437179 22 1 0 0.073779 -1.164619 1.833406 23 1 0 1.797922 -1.154186 2.066328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.354759 0.000000 3 H 3.194478 1.077766 0.000000 4 C 2.354862 1.530353 2.236324 0.000000 5 H 3.194412 2.236337 2.508959 1.077768 0.000000 6 C 1.391555 2.408597 3.234982 1.509050 2.164861 7 C 1.391522 1.509080 2.164848 2.408733 3.234858 8 O 2.261979 3.577467 4.366324 2.438949 2.798868 9 O 2.261990 2.439017 2.798742 3.577607 4.366111 10 C 3.398507 2.645609 3.449872 1.734998 2.315764 11 C 4.463722 2.904746 3.365091 2.533074 2.830580 12 C 4.463310 2.532691 2.829920 2.904683 3.365468 13 C 3.397418 1.734405 2.315342 2.645013 3.449624 14 H 3.954433 3.550199 4.301279 2.305140 2.559284 15 H 5.388414 3.802309 4.096610 3.261243 3.243265 16 H 5.387780 3.260653 3.242304 3.802262 4.097120 17 H 3.953009 2.304618 2.559085 3.549719 4.301208 18 C 3.192014 3.076810 4.080629 2.661976 3.570637 19 H 2.723168 3.412882 4.479121 2.841484 3.768787 20 H 4.232851 4.078348 5.031470 3.619516 4.418885 21 C 3.190859 2.661683 3.570491 3.076014 4.080050 22 H 2.720793 2.840880 3.768591 3.411325 4.477692 23 H 4.231440 3.619065 4.418524 4.077852 5.031321 6 7 8 9 10 6 C 0.000000 7 C 2.302992 0.000000 8 O 1.190011 3.424130 0.000000 9 O 3.424150 1.190017 4.476178 0.000000 10 C 2.578934 3.557508 3.122144 4.628151 0.000000 11 C 3.805545 4.186365 4.503692 5.118506 1.493885 12 C 4.185936 3.805286 5.117988 4.503551 2.382205 13 C 3.556309 2.578361 4.626782 3.122023 2.606251 14 H 2.864353 4.379199 2.997527 5.505719 1.079116 15 H 4.565940 5.157625 5.122040 6.117016 2.238640 16 H 5.157199 4.565293 6.116613 5.121331 3.394559 17 H 4.377949 2.863386 5.504296 2.996842 3.685003 18 C 2.888548 3.453903 3.414260 4.315976 1.553994 19 H 2.475618 3.392600 2.762137 4.253155 2.169546 20 H 3.877652 4.511719 4.225670 5.310065 2.163323 21 C 3.452211 2.888490 4.313770 3.415028 2.542830 22 H 3.389723 2.475085 4.249639 2.763071 3.284105 23 H 4.510179 3.877086 5.308029 4.225647 3.270336 11 12 13 14 15 11 C 0.000000 12 C 1.321181 0.000000 13 C 2.382274 1.493913 0.000000 14 H 2.170018 3.316958 3.684993 0.000000 15 H 1.072027 2.109559 3.394614 2.483007 0.000000 16 H 2.109551 1.072027 2.238627 4.250479 2.498507 17 H 3.316973 2.169980 1.079122 4.763438 4.250476 18 C 2.526458 2.904606 2.543024 2.192831 3.418833 19 H 3.446600 3.868058 3.284662 2.512032 4.297501 20 H 2.845632 3.338515 3.270144 2.505716 3.541829 21 C 2.904721 2.526564 1.554053 3.494708 3.946326 22 H 3.867945 3.446665 2.169623 4.173866 4.929260 23 H 3.339145 2.846068 2.163318 4.155955 4.279642 16 17 18 19 20 16 H 0.000000 17 H 2.482906 0.000000 18 C 3.946173 3.494794 0.000000 19 H 4.929351 4.174455 1.081174 0.000000 20 H 4.278871 4.155498 1.082459 1.739871 0.000000 21 C 3.418970 2.192779 1.554527 2.189884 2.181554 22 H 4.297690 2.512336 2.189823 2.332884 2.900247 23 H 3.542284 2.505211 2.181534 2.900012 2.307727 21 22 23 21 C 0.000000 22 H 1.081167 0.000000 23 H 1.082453 1.739836 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2415886 0.9370125 0.6996358 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 834.4128387843 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.90D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\exo_IRC.chk" B after Tr= 0.000339 0.000000 0.000253 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.693879650 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.47D-02 4.75D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 4.07D-03 2.34D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-04 1.90D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.79D-06 3.34D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.97D-08 2.61D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.55D-10 1.30D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 9.17D-13 9.89D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.34D-15 7.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003100494 0.000010702 -0.010226107 2 6 0.030705937 -0.006945747 0.030673362 3 1 0.000962411 0.001322317 0.001471845 4 6 0.030769593 0.006953556 0.030695748 5 1 0.000959455 -0.001321959 0.001474583 6 6 0.006116547 0.000784130 0.006468870 7 6 0.006108040 -0.000775908 0.006448707 8 8 -0.004044372 -0.001192345 -0.002510517 9 8 -0.004027526 0.001213335 -0.002518261 10 6 -0.033401320 -0.009616099 -0.022338898 11 6 -0.000122115 -0.001032659 -0.003109741 12 6 -0.000105475 0.001017887 -0.003111641 13 6 -0.033292107 0.009608470 -0.022303236 14 1 -0.001917783 -0.000759788 -0.001212712 15 1 0.002363340 0.000573039 0.003727881 16 1 0.002363376 -0.000573231 0.003727340 17 1 -0.001909399 0.000758773 -0.001209937 18 6 -0.000906721 -0.000343564 -0.006702550 19 1 0.000574317 -0.000052519 0.001048894 20 1 0.001106360 0.000384073 -0.002432224 21 6 -0.000885094 0.000325710 -0.006683889 22 1 0.000575550 0.000049297 0.001049380 23 1 0.001107480 -0.000387471 -0.002426901 ------------------------------------------------------------------- Cartesian Forces: Max 0.033401320 RMS 0.010623520 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 = 0.000005834 at pt 19 Maximum DWI gradient std dev = 0.002303842 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28053 NET REACTION COORDINATE UP TO THIS POINT = 3.64716 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.905083 0.001281 0.369342 2 6 0 -0.115664 -0.768359 -0.957536 3 1 0 -0.076586 -1.247834 -1.922593 4 6 0 -0.114578 0.767719 -0.958130 5 1 0 -0.075228 1.246388 -1.923579 6 6 0 -1.353531 1.152585 -0.182401 7 6 0 -1.355395 -1.151091 -0.181952 8 8 0 -1.766420 2.238740 0.073910 9 8 0 -1.770103 -2.236506 0.074591 10 6 0 1.196930 1.298081 -0.021649 11 6 0 2.384511 0.657938 -0.677253 12 6 0 2.383213 -0.662339 -0.676472 13 6 0 1.194319 -1.299463 -0.020264 14 1 0 1.216013 2.376959 -0.049815 15 1 0 3.099837 1.249631 -1.213316 16 1 0 3.097384 -1.256063 -1.211828 17 1 0 1.211596 -2.378415 -0.046924 18 6 0 1.003598 0.777510 1.433000 19 1 0 0.080257 1.168146 1.838322 20 1 0 1.807566 1.155519 2.051069 21 6 0 1.001600 -0.776729 1.433746 22 1 0 0.077078 -1.164522 1.839087 23 1 0 1.804284 -1.156186 2.052587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356898 0.000000 3 H 3.186951 1.078313 0.000000 4 C 2.357014 1.536078 2.234745 0.000000 5 H 3.186871 2.234743 2.494223 1.078316 0.000000 6 C 1.390730 2.413126 3.228137 1.511583 2.162073 7 C 1.390699 1.511604 2.162068 2.413278 3.228002 8 O 2.261135 3.582112 4.358643 2.440818 2.799082 9 O 2.261148 2.440883 2.798967 3.582268 4.358421 10 C 3.384826 2.620870 3.423027 1.696565 2.288755 11 C 4.463986 2.892016 3.352587 2.517219 2.819561 12 C 4.463585 2.516868 2.818907 2.891946 3.352976 13 C 3.383788 1.696056 2.288388 2.620314 3.422823 14 H 3.944715 3.534168 4.279864 2.277095 2.540962 15 H 5.395591 3.804886 4.102447 3.260341 3.253540 16 H 5.394968 3.259785 3.252590 3.804833 4.102964 17 H 3.943339 2.276646 2.540819 3.533722 4.279830 18 C 3.192854 3.058941 4.065565 2.639681 3.556731 19 H 2.731492 3.406649 4.472811 2.831685 3.765926 20 H 4.236063 4.056085 5.011599 3.591699 4.398977 21 C 3.191717 2.639428 3.556605 3.058143 4.064996 22 H 2.729140 2.831113 3.765739 3.405100 4.471392 23 H 4.234671 3.591302 4.398650 4.055595 5.011469 6 7 8 9 10 6 C 0.000000 7 C 2.303677 0.000000 8 O 1.189919 3.424232 0.000000 9 O 3.424254 1.189926 4.475248 0.000000 10 C 2.559661 3.540975 3.110533 4.615826 0.000000 11 C 3.802962 4.183875 4.504822 5.118974 1.499983 12 C 4.183457 3.802711 5.118475 4.504679 2.383129 13 C 3.539826 2.559140 4.614513 3.110441 2.597546 14 H 2.849426 4.367692 2.988197 5.496947 1.079414 15 H 4.572165 5.164907 5.129888 6.126024 2.245768 16 H 5.164489 4.571531 6.125632 5.129188 3.398808 17 H 4.366485 2.848508 5.495572 2.987546 3.676612 18 C 2.882058 3.448539 3.413989 4.315435 1.557040 19 H 2.477763 3.394329 2.769393 4.257492 2.173323 20 H 3.870521 4.506790 4.225625 5.311498 2.165493 21 C 3.446857 2.882022 4.313252 3.414760 2.541882 22 H 3.391466 2.477248 4.254002 2.770320 3.283416 23 H 4.505262 3.869982 5.309484 4.225612 3.270284 11 12 13 14 15 11 C 0.000000 12 C 1.320277 0.000000 13 C 2.383193 1.500002 0.000000 14 H 2.171198 3.315477 3.676605 0.000000 15 H 1.071987 2.111251 3.398860 2.484632 0.000000 16 H 2.111245 1.071986 2.245744 4.253078 2.505695 17 H 3.315491 2.171159 1.079419 4.755377 4.253074 18 C 2.524755 2.902822 2.542079 2.191369 3.408827 19 H 3.449350 3.870202 3.283987 2.513211 4.293832 20 H 2.832700 3.327980 3.270081 2.501112 3.512126 21 C 2.902935 2.524868 1.557092 3.491801 3.938994 22 H 3.870087 3.449418 2.173390 4.172195 4.927715 23 H 3.328623 2.833161 2.165478 4.153223 4.258231 16 17 18 19 20 16 H 0.000000 17 H 2.484526 0.000000 18 C 3.938841 3.491890 0.000000 19 H 4.927804 4.172790 1.081407 0.000000 20 H 4.257447 4.152763 1.082250 1.740407 0.000000 21 C 3.408979 2.191319 1.554240 2.189770 2.182716 22 H 4.294032 2.513505 2.189711 2.332670 2.902088 23 H 3.512618 2.500613 2.182696 2.901844 2.311707 21 22 23 21 C 0.000000 22 H 1.081400 0.000000 23 H 1.082245 1.740371 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2461919 0.9404564 0.7006414 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 835.7029194029 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\exo_IRC.chk" B after Tr= 0.000364 0.000000 0.000267 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.700900024 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.48D-02 4.86D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 4.11D-03 2.46D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-04 1.92D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.79D-06 3.50D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.94D-08 2.61D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-10 1.38D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 9.02D-13 1.00D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.26D-15 6.98D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003562526 0.000011393 -0.010206452 2 6 0.025653301 -0.004606675 0.027307973 3 1 0.000998832 0.001236475 0.001420130 4 6 0.025708475 0.004617387 0.027333783 5 1 0.000996882 -0.001235556 0.001423351 6 6 0.006170143 0.000614136 0.006561293 7 6 0.006161112 -0.000604600 0.006540883 8 8 -0.003788413 -0.001290677 -0.002655042 9 8 -0.003771130 0.001312685 -0.002663370 10 6 -0.027659250 -0.007871038 -0.019013954 11 6 -0.000841037 -0.000578242 -0.002372497 12 6 -0.000821189 0.000566320 -0.002371664 13 6 -0.027553355 0.007855483 -0.018974804 14 1 -0.001774455 -0.000636838 -0.001168427 15 1 0.002024998 0.000485533 0.003563804 16 1 0.002026008 -0.000484932 0.003563548 17 1 -0.001766132 0.000635365 -0.001165527 18 6 -0.000696286 -0.000222136 -0.007159746 19 1 0.000577460 -0.000000640 0.000870527 20 1 0.001005151 0.000275673 -0.002285900 21 6 -0.000673655 0.000202300 -0.007138715 22 1 0.000578581 -0.000002869 0.000870957 23 1 0.001006484 -0.000278549 -0.002280151 ------------------------------------------------------------------- Cartesian Forces: Max 0.027659250 RMS 0.009115798 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 = 0.000006020 at pt 19 Maximum DWI gradient std dev = 0.002817640 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28051 NET REACTION COORDINATE UP TO THIS POINT = 3.92767 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.906752 0.001286 0.364917 2 6 0 -0.102263 -0.770414 -0.942688 3 1 0 -0.069941 -1.239759 -1.913438 4 6 0 -0.101147 0.769781 -0.943265 5 1 0 -0.068594 1.238320 -1.914402 6 6 0 -1.349992 1.152886 -0.178596 7 6 0 -1.351860 -1.151386 -0.178159 8 8 0 -1.768006 2.238163 0.072728 9 8 0 -1.771681 -2.235919 0.073405 10 6 0 1.182540 1.294035 -0.031693 11 6 0 2.383799 0.657624 -0.678354 12 6 0 2.382513 -0.662031 -0.677572 13 6 0 1.179989 -1.295429 -0.030285 14 1 0 1.204475 2.373140 -0.057596 15 1 0 3.113502 1.253263 -1.190038 16 1 0 3.111058 -1.259690 -1.188550 17 1 0 1.200115 -2.374608 -0.054685 18 6 0 1.003294 0.777409 1.428728 19 1 0 0.084113 1.168355 1.843707 20 1 0 1.814321 1.157066 2.036111 21 6 0 1.001310 -0.776641 1.429487 22 1 0 0.080941 -1.164756 1.844476 23 1 0 1.811049 -1.157751 2.037670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.358290 0.000000 3 H 3.178831 1.078742 0.000000 4 C 2.358418 1.540195 2.231694 0.000000 5 H 3.178737 2.231675 2.478080 1.078747 0.000000 6 C 1.389809 2.416557 3.220707 1.513639 2.159236 7 C 1.389781 1.513651 2.159240 2.416724 3.220560 8 O 2.260142 3.585708 4.350197 2.442705 2.799352 9 O 2.260157 2.442766 2.799250 3.585880 4.349968 10 C 3.372273 2.596648 3.395553 1.659415 2.261202 11 C 4.464081 2.879178 3.338612 2.501542 2.807001 12 C 4.463694 2.501228 2.806361 2.879105 3.339013 13 C 3.371294 1.659002 2.260904 2.596138 3.395400 14 H 3.934964 3.517511 4.256915 2.249405 2.521160 15 H 5.402618 3.807570 4.107648 3.260156 3.263535 16 H 5.402012 3.259642 3.262608 3.807516 4.108175 17 H 3.933645 2.249039 2.521089 3.517106 4.256926 18 C 3.194125 3.040004 4.048564 2.616525 3.540890 19 H 2.740878 3.399641 4.465298 2.821418 3.761861 20 H 4.239706 4.032581 4.989403 3.563101 4.377045 21 C 3.193009 2.616319 3.540791 3.039208 4.048006 22 H 2.738553 2.820878 3.761689 3.398101 4.463888 23 H 4.238338 3.562768 4.376768 4.032102 4.989297 6 7 8 9 10 6 C 0.000000 7 C 2.304273 0.000000 8 O 1.189843 3.424203 0.000000 9 O 3.424226 1.189851 4.474083 0.000000 10 C 2.540713 3.524872 3.099678 4.604242 0.000000 11 C 3.799504 4.180653 4.505520 5.119154 1.505394 12 C 4.180250 3.799266 5.118680 4.505376 2.383965 13 C 3.523783 2.540251 4.602994 3.099617 2.589466 14 H 2.833542 4.355648 2.978397 5.487995 1.079639 15 H 4.577758 5.171624 5.137482 6.134793 2.252118 16 H 5.171218 4.577145 6.134416 5.136798 3.402794 17 H 4.354493 2.832683 5.486678 2.977787 3.668757 18 C 2.874444 3.442251 3.413597 4.314804 1.559443 19 H 2.479235 3.395757 2.776905 4.262279 2.177032 20 H 3.862360 4.500739 4.225720 5.312624 2.166500 21 C 3.440585 2.874434 4.312650 3.414371 2.540785 22 H 3.392912 2.478740 4.258820 2.777821 3.283167 23 H 4.499228 3.861856 5.310636 4.225723 3.269333 11 12 13 14 15 11 C 0.000000 12 C 1.319656 0.000000 13 C 2.384023 1.505402 0.000000 14 H 2.172358 3.314273 3.668752 0.000000 15 H 1.071948 2.113130 3.402841 2.486148 0.000000 16 H 2.113125 1.071948 2.252083 4.255769 2.512955 17 H 3.314287 2.172319 1.079642 4.747751 4.255764 18 C 2.521891 2.900126 2.540983 2.189975 3.396667 19 H 3.451115 3.871667 3.283751 2.514294 4.288125 20 H 2.818167 3.316026 3.269113 2.496870 3.479247 21 C 2.900239 2.522014 1.559488 3.489099 3.929857 22 H 3.871549 3.451187 2.177088 4.170961 4.924583 23 H 3.316687 2.818660 2.166478 4.150332 4.234084 16 17 18 19 20 16 H 0.000000 17 H 2.486040 0.000000 18 C 3.929705 3.489192 0.000000 19 H 4.924671 4.171563 1.081638 0.000000 20 H 4.233282 4.149867 1.082043 1.740910 0.000000 21 C 3.396835 2.189929 1.554051 2.189940 2.183621 22 H 4.288341 2.514578 2.189882 2.333113 2.903823 23 H 3.479785 2.496383 2.183602 2.903566 2.314819 21 22 23 21 C 0.000000 22 H 1.081632 0.000000 23 H 1.082039 1.740875 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2512324 0.9440528 0.7016390 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 837.1111661726 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.84D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\exo_IRC.chk" B after Tr= 0.000389 0.000000 0.000284 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.706806984 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.48D-02 4.99D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 4.17D-03 2.57D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-04 1.92D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.80D-06 3.65D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.93D-08 2.44D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-10 1.43D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.86D-13 1.01D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.21D-15 7.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003981554 0.000012009 -0.009882467 2 6 0.019747489 -0.002376200 0.022976505 3 1 0.000881279 0.001122599 0.001273602 4 6 0.019789722 0.002388051 0.023002388 5 1 0.000879930 -0.001121199 0.001276942 6 6 0.005842126 0.000424113 0.006380518 7 6 0.005833404 -0.000413076 0.006360376 8 8 -0.003397303 -0.001333001 -0.002701697 9 8 -0.003380040 0.001355780 -0.002710591 10 6 -0.021100853 -0.005767064 -0.015012143 11 6 -0.001314872 -0.000232142 -0.001568312 12 6 -0.001291755 0.000222956 -0.001564352 13 6 -0.021004676 0.005745184 -0.014972949 14 1 -0.001521686 -0.000478658 -0.001052216 15 1 0.001631685 0.000357800 0.003265700 16 1 0.001633773 -0.000356396 0.003265821 17 1 -0.001513859 0.000476803 -0.001049374 18 6 -0.000316003 -0.000085498 -0.007284291 19 1 0.000564004 0.000043024 0.000658068 20 1 0.000872574 0.000153500 -0.002032282 21 6 -0.000292678 0.000063867 -0.007261411 22 1 0.000565078 -0.000046742 0.000658541 23 1 0.000874217 -0.000155710 -0.002026378 ------------------------------------------------------------------- Cartesian Forces: Max 0.023002388 RMS 0.007346377 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 = 0.000006139 at pt 19 Maximum DWI gradient std dev = 0.003794726 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28046 NET REACTION COORDINATE UP TO THIS POINT = 4.20812 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.909126 0.001293 0.359551 2 6 0 -0.089800 -0.771481 -0.927296 3 1 0 -0.063190 -1.230635 -1.903430 4 6 0 -0.088658 0.770856 -0.927855 5 1 0 -0.061854 1.229210 -1.904366 6 6 0 -1.345896 1.153113 -0.173996 7 6 0 -1.347770 -1.151605 -0.173574 8 8 0 -1.769775 2.237428 0.071229 9 8 0 -1.773441 -2.235171 0.071902 10 6 0 1.169284 1.290545 -0.041350 11 6 0 2.382637 0.657430 -0.679118 12 6 0 2.381370 -0.661843 -0.678331 13 6 0 1.166800 -1.291957 -0.039914 14 1 0 1.192513 2.369792 -0.066154 15 1 0 3.127525 1.256781 -1.163807 16 1 0 3.125103 -1.263196 -1.162314 17 1 0 1.188219 -2.371277 -0.063219 18 6 0 1.003272 0.777383 1.423337 19 1 0 0.088794 1.168962 1.848584 20 1 0 1.821667 1.157929 2.019820 21 6 0 1.001305 -0.776632 1.424113 22 1 0 0.085632 -1.165396 1.849357 23 1 0 1.818409 -1.158630 2.021430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.358623 0.000000 3 H 3.169576 1.079059 0.000000 4 C 2.358759 1.542338 2.226738 0.000000 5 H 3.169467 2.226705 2.459846 1.079065 0.000000 6 C 1.388737 2.418533 3.212247 1.514949 2.156093 7 C 1.388710 1.514952 2.156106 2.418710 3.212087 8 O 2.258949 3.587883 4.340412 2.444414 2.799371 9 O 2.258966 2.444470 2.799283 3.588065 4.340174 10 C 3.361473 2.573352 3.367890 1.624311 2.233896 11 C 4.464144 2.866413 3.323522 2.486370 2.793511 12 C 4.463777 2.486097 2.792895 2.866344 3.323941 13 C 3.360564 1.624002 2.233680 2.572900 3.367797 14 H 3.925707 3.500498 4.232664 2.222729 2.500677 15 H 5.409688 3.810638 4.112778 3.261232 3.274344 16 H 5.409110 3.260769 3.273457 3.810590 4.113322 17 H 3.924458 2.222455 2.500693 3.500145 4.232732 18 C 3.196250 3.019811 4.029498 2.592384 3.523102 19 H 2.751791 3.391566 4.456318 2.810443 3.756456 20 H 4.244186 4.007720 4.964858 3.533830 4.353386 21 C 3.195163 2.592230 3.523040 3.019022 4.028956 22 H 2.749499 2.809937 3.756303 3.390038 4.454922 23 H 4.242851 3.533572 4.353174 4.007257 4.964781 6 7 8 9 10 6 C 0.000000 7 C 2.304718 0.000000 8 O 1.189769 3.423969 0.000000 9 O 3.423993 1.189778 4.472601 0.000000 10 C 2.522422 3.509578 3.089876 4.593814 0.000000 11 C 3.795103 4.176616 4.505768 5.118999 1.509903 12 C 4.176234 3.794882 5.118557 4.505625 2.384684 13 C 3.508558 2.522028 4.592645 3.089849 2.582503 14 H 2.816994 4.343364 2.968425 5.479199 1.079782 15 H 4.582791 5.177756 5.144953 6.143303 2.257379 16 H 5.177369 4.582210 6.142950 5.144293 3.406374 17 H 4.342273 2.816206 5.477953 2.967862 3.661936 18 C 2.865525 3.434897 3.413168 4.314162 1.560834 19 H 2.479802 3.396744 2.784761 4.267627 2.180388 20 H 3.853091 4.493357 4.226202 5.313409 2.166013 21 C 3.433252 2.865548 4.312046 3.413946 2.539492 22 H 3.393923 2.479331 4.264210 2.785663 3.283401 23 H 4.491868 3.852634 5.311456 4.226226 3.267244 11 12 13 14 15 11 C 0.000000 12 C 1.319275 0.000000 13 C 2.384733 1.509901 0.000000 14 H 2.173545 3.313450 3.661933 0.000000 15 H 1.071916 2.115078 3.406412 2.487550 0.000000 16 H 2.115075 1.071916 2.257335 4.258529 2.519979 17 H 3.313463 2.173508 1.079784 4.741072 4.258522 18 C 2.517410 2.896124 2.539687 2.188644 3.381655 19 H 3.451471 3.872086 3.283997 2.515236 4.279731 20 H 2.801687 3.302251 3.267001 2.493137 3.442459 21 C 2.896238 2.517544 1.560873 3.486752 3.918279 22 H 3.871964 3.451548 2.180432 4.170362 4.919269 23 H 3.302936 2.802219 2.165989 4.147230 4.206392 16 17 18 19 20 16 H 0.000000 17 H 2.487443 0.000000 18 C 3.918127 3.486848 0.000000 19 H 4.919357 4.170973 1.081868 0.000000 20 H 4.205564 4.146758 1.081840 1.741348 0.000000 21 C 3.381844 2.188604 1.554016 2.190476 2.184121 22 H 4.279966 2.515511 2.190421 2.334359 2.905290 23 H 3.443052 2.492672 2.184104 2.905018 2.316562 21 22 23 21 C 0.000000 22 H 1.081862 0.000000 23 H 1.081837 1.741313 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2568238 0.9477804 0.7025824 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.6446138346 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\exo_IRC.chk" B after Tr= 0.000419 0.000000 0.000306 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.711422169 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.49D-02 5.14D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 4.24D-03 2.65D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-04 1.89D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.81D-06 3.80D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.93D-08 2.19D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.50D-10 1.43D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.71D-13 1.00D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.20D-15 7.58D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 470 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.004372232 0.000012455 -0.009126100 2 6 0.013220101 -0.000469193 0.017699201 3 1 0.000611996 0.000961376 0.001035491 4 6 0.013244684 0.000479620 0.017720494 5 1 0.000610737 -0.000959749 0.001038429 6 6 0.004985837 0.000210712 0.005830010 7 6 0.004978855 -0.000198217 0.005811119 8 8 -0.002855421 -0.001280068 -0.002596174 9 8 -0.002839033 0.001303169 -0.002605606 10 6 -0.013974588 -0.003399518 -0.010530810 11 6 -0.001421220 0.000021262 -0.000707340 12 6 -0.001395596 -0.000027919 -0.000699993 13 6 -0.013895833 0.003374221 -0.010496040 14 1 -0.001153004 -0.000293589 -0.000858028 15 1 0.001185184 0.000185883 0.002797481 16 1 0.001188321 -0.000183746 0.002798087 17 1 -0.001146286 0.000291527 -0.000855547 18 6 0.000264528 0.000055096 -0.006908319 19 1 0.000528078 0.000069927 0.000419394 20 1 0.000707914 0.000028388 -0.001653237 21 6 0.000287829 -0.000078078 -0.006884880 22 1 0.000529204 -0.000073733 0.000420024 23 1 0.000709944 -0.000029828 -0.001647658 ------------------------------------------------------------------- Cartesian Forces: Max 0.017720494 RMS 0.005381763 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 = 0.000005911 at pt 28 Maximum DWI gradient std dev = 0.005738512 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28031 NET REACTION COORDINATE UP TO THIS POINT = 4.48843 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.912891 0.001303 0.352687 2 6 0 -0.079014 -0.771308 -0.911286 3 1 0 -0.057781 -1.220073 -1.892610 4 6 0 -0.077856 0.770693 -0.911827 5 1 0 -0.056463 1.218668 -1.893515 6 6 0 -1.341302 1.153184 -0.168249 7 6 0 -1.343182 -1.151661 -0.167846 8 8 0 -1.771827 2.236488 0.069255 9 8 0 -1.775479 -2.234212 0.069919 10 6 0 1.157970 1.288116 -0.050335 11 6 0 2.381087 0.657343 -0.679239 12 6 0 2.379849 -0.661761 -0.678443 13 6 0 1.155560 -1.289555 -0.048864 14 1 0 1.180816 2.367422 -0.075445 15 1 0 3.142273 1.259795 -1.133776 16 1 0 3.139893 -1.266187 -1.132270 17 1 0 1.176597 -2.368934 -0.072481 18 6 0 1.004002 0.777487 1.416361 19 1 0 0.094810 1.170031 1.852480 20 1 0 1.829967 1.157668 2.002190 21 6 0 1.002060 -0.776761 1.417162 22 1 0 0.091664 -1.166512 1.853262 23 1 0 1.826736 -1.158383 2.003864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.357469 0.000000 3 H 3.158252 1.079276 0.000000 4 C 2.357607 1.542002 2.219344 0.000000 5 H 3.158121 2.219299 2.438742 1.079283 0.000000 6 C 1.387414 2.418500 3.202061 1.515091 2.152126 7 C 1.387390 1.515088 2.152149 2.418678 3.201881 8 O 2.257495 3.588024 4.328358 2.445529 2.798374 9 O 2.257514 2.445577 2.798301 3.588204 4.328103 10 C 3.353879 2.551979 3.341114 1.592848 2.208390 11 C 4.464696 2.854293 3.308328 2.472519 2.780504 12 C 4.464359 2.472291 2.779919 2.854244 3.308781 13 C 3.353051 1.592647 2.208262 2.551596 3.341096 14 H 3.918270 3.483882 4.207889 2.198485 2.481104 15 H 5.417385 3.814653 4.118970 3.264616 3.287979 16 H 5.416849 3.264216 3.287151 3.814628 4.119550 17 H 3.917107 2.198309 2.481217 3.483592 4.208027 18 C 3.200333 2.998271 4.008356 2.567279 3.503499 19 H 2.765170 3.381924 4.445399 2.798334 3.749364 20 H 4.250532 3.981646 4.938291 3.504431 4.328841 21 C 3.199286 2.567182 3.503481 2.997503 4.007842 22 H 2.762926 2.797865 3.749235 3.380417 4.444027 23 H 4.249243 3.504257 4.328709 3.981214 4.938257 6 7 8 9 10 6 C 0.000000 7 C 2.304846 0.000000 8 O 1.189667 3.423377 0.000000 9 O 3.423403 1.189677 4.470702 0.000000 10 C 2.505688 3.496010 3.081789 4.585454 0.000000 11 C 3.789875 4.171834 4.505623 5.118533 1.513080 12 C 4.171485 3.789679 5.118136 4.505486 2.385273 13 C 3.495074 2.505370 4.584379 3.081797 2.577673 14 H 2.800726 4.331634 2.959085 5.471367 1.079840 15 H 4.587598 5.183382 5.152630 6.151525 2.260997 16 H 5.183030 4.587068 6.151210 5.152011 3.409262 17 H 4.330623 2.800024 5.470211 2.958577 3.657165 18 C 2.855273 3.426455 3.413005 4.313787 1.560655 19 H 2.479122 3.397026 2.793126 4.273684 2.182878 20 H 3.842886 4.484522 4.227648 5.313922 2.163667 21 C 3.424845 2.855339 4.311725 3.413789 2.538025 22 H 3.394244 2.478686 4.270327 2.794016 3.284188 23 H 4.483066 3.842493 5.312016 4.227707 3.263792 11 12 13 14 15 11 C 0.000000 12 C 1.319105 0.000000 13 C 2.385310 1.513069 0.000000 14 H 2.174762 3.313192 3.657161 0.000000 15 H 1.071894 2.116837 3.409289 2.488819 0.000000 16 H 2.116835 1.071894 2.260950 4.261218 2.525983 17 H 3.313202 2.174729 1.079842 4.736359 4.261209 18 C 2.510445 2.890085 2.538212 2.187382 3.362741 19 H 3.449567 3.870715 3.284793 2.515959 4.267648 20 H 2.782826 3.286106 3.263519 2.490275 3.401009 21 C 2.890202 2.510595 1.560690 3.485071 3.903250 22 H 3.870590 3.449651 2.182911 4.170714 4.910762 23 H 3.286824 2.783404 2.163649 4.143916 4.174088 16 17 18 19 20 16 H 0.000000 17 H 2.488722 0.000000 18 C 3.903095 3.485170 0.000000 19 H 4.910847 4.171332 1.082091 0.000000 20 H 4.173227 4.143438 1.081643 1.741648 0.000000 21 C 3.362955 2.187353 1.554250 2.191484 2.183966 22 H 4.267908 2.516225 2.191433 2.336545 2.906147 23 H 3.401667 2.489845 2.183951 2.905855 2.316054 21 22 23 21 C 0.000000 22 H 1.082086 0.000000 23 H 1.081640 1.741614 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2631086 0.9514909 0.7033276 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 840.2806610978 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.73D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\exo_IRC.chk" B after Tr= 0.000458 -0.000001 0.000336 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.714632968 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.50D-02 5.31D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 4.32D-03 2.72D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.84D-06 3.98D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.93D-08 2.12D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.49D-10 1.41D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.60D-13 9.84D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.26D-15 7.83D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 471 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.004751424 0.000012425 -0.007733129 2 6 0.006697496 0.000735909 0.011693525 3 1 0.000232204 0.000721360 0.000723812 4 6 0.006701946 -0.000729773 0.011705117 5 1 0.000230588 -0.000719996 0.000725713 6 6 0.003417308 -0.000007594 0.004753572 7 6 0.003414196 0.000020962 0.004737906 8 8 -0.002163951 -0.001058509 -0.002236298 9 8 -0.002150058 0.001080938 -0.002246174 10 6 -0.006919686 -0.001052113 -0.006030904 11 6 -0.000984220 0.000189548 0.000141245 12 6 -0.000958413 -0.000194056 0.000151792 13 6 -0.006865659 0.001027885 -0.006005057 14 1 -0.000682668 -0.000105322 -0.000590650 15 1 0.000693474 -0.000024021 0.002115144 16 1 0.000697288 0.000026668 0.002116348 17 1 -0.000677798 0.000103350 -0.000588917 18 6 0.001046296 0.000175809 -0.005766489 19 1 0.000460568 0.000066698 0.000176910 20 1 0.000515010 -0.000072635 -0.001140301 21 6 0.001068188 -0.000199122 -0.005745127 22 1 0.000461899 -0.000070395 0.000177795 23 1 0.000517414 0.000071984 -0.001135835 ------------------------------------------------------------------- Cartesian Forces: Max 0.011705117 RMS 0.003393448 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 = 0.000004791 at pt 28 Maximum DWI gradient std dev = 0.010017674 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27983 NET REACTION COORDINATE UP TO THIS POINT = 4.76826 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.920065 0.001321 0.343327 2 6 0 -0.071509 -0.769836 -0.894970 3 1 0 -0.056926 -1.208309 -1.881235 4 6 0 -0.070356 0.769227 -0.895499 5 1 0 -0.055647 1.206924 -1.882116 6 6 0 -1.337055 1.152910 -0.160995 7 6 0 -1.338935 -1.151363 -0.160616 8 8 0 -1.774385 2.235403 0.066637 9 8 0 -1.778022 -2.233097 0.067287 10 6 0 1.150499 1.287785 -0.058126 11 6 0 2.379814 0.657344 -0.677982 12 6 0 2.378621 -0.661768 -0.677164 13 6 0 1.148167 -1.289265 -0.056616 14 1 0 1.171644 2.367064 -0.085022 15 1 0 3.158141 1.261292 -1.100250 16 1 0 3.155841 -1.267646 -1.098706 17 1 0 1.167506 -2.368616 -0.082032 18 6 0 1.006909 0.777835 1.407393 19 1 0 0.103203 1.171364 1.854399 20 1 0 1.839968 1.155764 1.984224 21 6 0 1.005006 -0.777153 1.408229 22 1 0 0.100094 -1.167923 1.855205 23 1 0 1.836790 -1.156485 1.985973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.354828 0.000000 3 H 3.143750 1.079440 0.000000 4 C 2.354951 1.539064 2.209639 0.000000 5 H 3.143585 2.209590 2.415234 1.079448 0.000000 6 C 1.385784 2.416045 3.189562 1.513682 2.146434 7 C 1.385766 1.513673 2.146467 2.416198 3.189343 8 O 2.255860 3.585518 4.313123 2.445219 2.794543 9 O 2.255880 2.445252 2.794477 3.585671 4.312829 10 C 3.353284 2.535234 3.318446 1.568624 2.188211 11 C 4.467929 2.844804 3.296389 2.462349 2.771903 12 C 4.467638 2.462165 2.771351 2.844803 3.296905 13 C 3.352553 1.568519 2.188158 2.534939 3.318521 14 H 3.916489 3.470099 4.185577 2.180027 2.466113 15 H 5.427671 3.820766 4.128622 3.272192 3.307976 16 H 5.427205 3.271867 3.307226 3.820798 4.129272 17 H 3.915434 2.179937 2.466309 3.469884 4.185797 18 C 3.209733 2.976432 3.986426 2.542418 3.483391 19 H 2.783156 3.370135 4.432093 2.784561 3.740060 20 H 4.261822 3.956189 4.912109 3.477291 4.306339 21 C 3.208750 2.542374 3.483414 2.975712 3.985965 22 H 2.780997 2.784130 3.739956 3.368676 4.430770 23 H 4.260605 3.477202 4.306291 3.955813 4.912141 6 7 8 9 10 6 C 0.000000 7 C 2.304273 0.000000 8 O 1.189482 3.422199 0.000000 9 O 3.422222 1.189490 4.468502 0.000000 10 C 2.493331 3.486722 3.077092 4.581329 0.000000 11 C 3.785231 4.167515 4.505785 5.118366 1.514230 12 C 4.167221 3.785069 5.118037 4.505659 2.385843 13 C 3.485892 2.493092 4.580370 3.077134 2.577052 14 H 2.788102 4.322968 2.952867 5.466737 1.079821 15 H 4.593553 5.189172 5.161427 6.159513 2.262156 16 H 5.188883 4.593098 6.159262 5.160876 3.410928 17 H 4.322060 2.787495 5.465695 2.952423 3.656519 18 C 2.845117 3.418105 3.414342 4.314793 1.558337 19 H 2.477196 3.396338 2.802430 4.280553 2.183606 20 H 3.833464 4.475331 4.231585 5.314967 2.159628 21 C 3.416556 2.845236 4.312816 3.415134 2.536796 22 H 3.393630 2.476815 4.277298 2.803313 3.285527 23 H 4.473932 3.833158 5.313129 4.231703 3.259416 11 12 13 14 15 11 C 0.000000 12 C 1.319113 0.000000 13 C 2.385862 1.514216 0.000000 14 H 2.175872 3.313797 3.656515 0.000000 15 H 1.071847 2.117737 3.410939 2.489898 0.000000 16 H 2.117738 1.071847 2.262117 4.263298 2.528939 17 H 3.313802 2.175848 1.079823 4.735683 4.263288 18 C 2.499635 2.880873 2.536963 2.186342 3.339132 19 H 3.443853 3.866098 3.286126 2.516470 4.250962 20 H 2.761738 3.267499 3.259108 2.489113 3.355994 21 C 2.880999 2.499800 1.558373 3.484777 3.883776 22 H 3.865975 3.443948 2.183630 4.172390 4.897699 23 H 3.268258 2.762359 2.159630 4.140874 4.137195 16 17 18 19 20 16 H 0.000000 17 H 2.489827 0.000000 18 C 3.883611 3.484872 0.000000 19 H 4.897775 4.173004 1.082295 0.000000 20 H 4.136290 4.140394 1.081457 1.741680 0.000000 21 C 3.339371 2.186330 1.554990 2.192951 2.182910 22 H 4.251250 2.516728 2.192904 2.339289 2.905740 23 H 3.356710 2.488744 2.182900 2.905428 2.312251 21 22 23 21 C 0.000000 22 H 1.082292 0.000000 23 H 1.081455 1.741650 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2699894 0.9544031 0.7033566 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 841.8158777775 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.68D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\exo_IRC.chk" B after Tr= 0.000521 -0.000001 0.000368 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.716495102 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.52D-02 5.50D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 4.45D-03 2.77D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-04 1.72D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.88D-06 4.19D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.94D-08 2.14D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.48D-10 1.40D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.55D-13 1.02D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.34D-15 7.99D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 473 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.005016461 0.000011039 -0.005554027 2 6 0.001686750 0.000781505 0.005786395 3 1 -0.000101996 0.000389409 0.000396919 4 6 0.001677211 -0.000780644 0.005786262 5 1 -0.000103803 -0.000388934 0.000397379 6 6 0.001126002 -0.000128532 0.002993748 7 6 0.001128382 0.000140953 0.002984896 8 8 -0.001432142 -0.000561051 -0.001454856 9 8 -0.001423561 0.000580349 -0.001464628 10 6 -0.001445569 0.000541552 -0.002445340 11 6 0.000099756 0.000254090 0.000684143 12 6 0.000120817 -0.000257187 0.000696218 13 6 -0.001417581 -0.000559261 -0.002430018 14 1 -0.000206879 0.000026639 -0.000295095 15 1 0.000218471 -0.000204881 0.001223685 16 1 0.000221776 0.000207583 0.001225486 17 1 -0.000204281 -0.000028117 -0.000294341 18 6 0.001849711 0.000225155 -0.003571601 19 1 0.000353190 0.000022329 0.000000124 20 1 0.000322382 -0.000091949 -0.000556205 21 6 0.001868082 -0.000246393 -0.003556522 22 1 0.000354906 -0.000025584 0.000001202 23 1 0.000324838 0.000091929 -0.000553822 ------------------------------------------------------------------- Cartesian Forces: Max 0.005786395 RMS 0.001763539 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 = 0.000002352 at pt 33 Maximum DWI gradient std dev = 0.020000913 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27780 NET REACTION COORDINATE UP TO THIS POINT = 5.04606 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.934879 0.001348 0.330616 2 6 0 -0.069185 -0.768288 -0.880836 3 1 0 -0.063408 -1.198830 -1.870916 4 6 0 -0.068066 0.767679 -0.881379 5 1 0 -0.062192 1.197442 -1.871805 6 6 0 -1.336810 1.152338 -0.153778 7 6 0 -1.338674 -1.150751 -0.153413 8 8 0 -1.778002 2.234972 0.064202 9 8 0 -1.781625 -2.232619 0.064826 10 6 0 1.149811 1.290053 -0.063624 11 6 0 2.381587 0.657387 -0.675013 12 6 0 2.380457 -0.661815 -0.674153 13 6 0 1.147556 -1.291585 -0.062069 14 1 0 1.169833 2.369248 -0.092802 15 1 0 3.173701 1.260335 -1.071613 16 1 0 3.171525 -1.266640 -1.069987 17 1 0 1.165775 -2.370851 -0.089794 18 6 0 1.015112 0.778502 1.398796 19 1 0 0.115366 1.171795 1.854327 20 1 0 1.852927 1.153461 1.970392 21 6 0 1.013272 -0.777892 1.399674 22 1 0 0.112341 -1.168486 1.855182 23 1 0 1.849853 -1.154179 1.972200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.353884 0.000000 3 H 3.128829 1.079656 0.000000 4 C 2.353972 1.535967 2.201445 0.000000 5 H 3.128619 2.201400 2.396273 1.079664 0.000000 6 C 1.384594 2.413357 3.177752 1.512309 2.139697 7 C 1.384586 1.512291 2.139726 2.413452 3.177466 8 O 2.254919 3.582279 4.298315 2.443553 2.787220 9 O 2.254937 2.443561 2.787129 3.582370 4.297943 10 C 3.366229 2.527955 3.306470 1.557185 2.178772 11 C 4.480352 2.842745 3.294499 2.460803 2.774171 12 C 4.480119 2.460651 2.773644 2.842827 3.295109 13 C 3.365603 1.557138 2.178753 2.527761 3.306643 14 H 3.927526 3.464144 4.172978 2.172388 2.460867 15 H 5.445079 3.829885 4.143097 3.284503 3.333957 16 H 5.444707 3.284256 3.333298 3.830010 4.143855 17 H 3.926592 2.172345 2.461081 3.464007 4.173270 18 C 3.232247 2.960571 3.970398 2.524400 3.468851 19 H 2.809830 3.358437 4.419192 2.771470 3.730448 20 H 4.285289 3.939180 4.895024 3.460006 4.293261 21 C 3.231361 2.524387 3.468888 2.959947 3.970030 22 H 2.807832 2.771084 3.730363 3.357089 4.417976 23 H 4.284184 3.459977 4.293262 3.938892 4.895142 6 7 8 9 10 6 C 0.000000 7 C 2.303090 0.000000 8 O 1.189227 3.421036 0.000000 9 O 3.421050 1.189232 4.467592 0.000000 10 C 2.492063 3.486853 3.079172 4.584652 0.000000 11 C 3.787234 4.169145 4.509700 5.121702 1.513716 12 C 4.168935 3.787105 5.121457 4.509595 2.386844 13 C 3.486150 2.491890 4.583823 3.079245 2.581639 14 H 2.787085 4.322808 2.955065 5.469289 1.079774 15 H 4.604215 5.197880 5.172945 6.168264 2.261207 16 H 5.197690 4.603849 6.168102 5.172486 3.411272 17 H 4.322024 2.786567 5.468377 2.954689 3.661033 18 C 2.842847 3.416384 3.421101 4.320655 1.555153 19 H 2.478241 3.396980 2.814202 4.288464 2.182338 20 H 3.832299 4.472836 4.241093 5.320403 2.156444 21 C 3.414950 2.843018 4.318801 3.421915 2.536982 22 H 3.394434 2.477945 4.285386 2.815112 3.286727 23 H 4.471535 3.832094 5.318658 4.241314 3.257132 11 12 13 14 15 11 C 0.000000 12 C 1.319203 0.000000 13 C 2.386844 1.513704 0.000000 14 H 2.176645 3.315256 3.661029 0.000000 15 H 1.071580 2.117043 3.411266 2.490632 0.000000 16 H 2.117047 1.071581 2.261188 4.263958 2.526976 17 H 3.315253 2.176633 1.079776 4.740101 4.263947 18 C 2.486485 2.869808 2.537110 2.186155 3.315809 19 H 3.434813 3.858235 3.287283 2.517361 4.233484 20 H 2.742944 3.250713 3.256792 2.490286 3.318081 21 C 2.869954 2.486649 1.555186 3.486614 3.863817 22 H 3.858132 3.434909 2.182355 4.174744 4.882338 23 H 3.251500 2.743565 2.156468 4.140192 4.104540 16 17 18 19 20 16 H 0.000000 17 H 2.490601 0.000000 18 C 3.863627 3.486692 0.000000 19 H 4.882386 4.175321 1.082466 0.000000 20 H 4.103596 4.139725 1.081318 1.741530 0.000000 21 C 3.316045 2.186159 1.556395 2.194134 2.181940 22 H 4.233775 2.517605 2.194094 2.340284 2.904196 23 H 3.318790 2.489995 2.181934 2.903876 2.307642 21 22 23 21 C 0.000000 22 H 1.082464 0.000000 23 H 1.081317 1.741507 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2756281 0.9537004 0.7013048 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 842.3926978703 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.66D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\exo_IRC.chk" B after Tr= 0.000649 -0.000001 0.000341 Rot= 1.000000 0.000000 0.000019 -0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.717394236 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.53D-02 5.66D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 4.62D-03 2.83D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-04 1.73D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.94D-06 4.41D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.95D-08 2.15D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-10 1.46D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.52D-13 1.04D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.39D-15 8.16D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 472 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.004422152 0.000007362 -0.003561866 2 6 -0.000006644 0.000187909 0.002058546 3 1 -0.000127077 0.000119917 0.000176395 4 6 -0.000014324 -0.000188863 0.002053191 5 1 -0.000128024 -0.000120285 0.000176084 6 6 -0.000640885 -0.000023133 0.001080985 7 6 -0.000637120 0.000031210 0.001080652 8 8 -0.001009698 0.000021224 -0.000374323 9 8 -0.001008279 -0.000009038 -0.000381669 10 6 0.000520700 0.000496623 -0.000659392 11 6 0.000931544 0.000149037 0.000394446 12 6 0.000943002 -0.000150948 0.000403001 13 6 0.000533201 -0.000505393 -0.000651893 14 1 0.000029520 0.000031909 -0.000089530 15 1 0.000013291 -0.000157592 0.000423591 16 1 0.000014563 0.000159597 0.000425313 17 1 0.000030649 -0.000032625 -0.000089402 18 6 0.002033268 0.000147297 -0.001069631 19 1 0.000236883 -0.000014823 -0.000005088 20 1 0.000210129 -0.000024874 -0.000161594 21 6 0.002046667 -0.000162131 -0.001062440 22 1 0.000238794 0.000012507 -0.000004179 23 1 0.000211993 0.000025114 -0.000161198 ------------------------------------------------------------------- Cartesian Forces: Max 0.004422152 RMS 0.000945894 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 = 0.000000152 at pt 18 Maximum DWI gradient std dev = 0.030663205 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27222 NET REACTION COORDINATE UP TO THIS POINT = 5.31828 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.954693 0.001377 0.314715 2 6 0 -0.069342 -0.767830 -0.871145 3 1 0 -0.068973 -1.194221 -1.863293 4 6 0 -0.068254 0.767214 -0.871719 5 1 0 -0.067793 1.192801 -1.864221 6 6 0 -1.341650 1.152369 -0.150445 7 6 0 -1.343496 -1.150744 -0.150071 8 8 0 -1.782723 2.235654 0.064191 9 8 0 -1.786352 -2.233257 0.064789 10 6 0 1.153539 1.291634 -0.065438 11 6 0 2.386343 0.657421 -0.673832 12 6 0 2.385262 -0.661848 -0.672934 13 6 0 1.151345 -1.293204 -0.063851 14 1 0 1.173757 2.370780 -0.095873 15 1 0 3.184011 1.259573 -1.059571 16 1 0 3.181931 -1.265836 -1.057868 17 1 0 1.169769 -2.372423 -0.092865 18 6 0 1.027746 0.779028 1.395944 19 1 0 0.130142 1.171381 1.856897 20 1 0 1.868519 1.153127 1.963683 21 6 0 1.025981 -0.778492 1.396852 22 1 0 0.127242 -1.168225 1.857818 23 1 0 1.865584 -1.153830 1.965502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356372 0.000000 3 H 3.119153 1.079892 0.000000 4 C 2.356435 1.535044 2.197828 0.000000 5 H 3.118917 2.197789 2.387023 1.079900 0.000000 6 C 1.384550 2.413574 3.171757 1.513314 2.135737 7 C 1.384548 1.513287 2.135750 2.413624 3.171424 8 O 2.254846 3.582100 4.291407 2.443695 2.783396 9 O 2.254860 2.443681 2.783251 3.582142 4.290967 10 C 3.386795 2.527052 3.302468 1.554954 2.176474 11 C 4.500246 2.846166 3.297268 2.465007 2.779648 12 C 4.500059 2.464874 2.779145 2.846309 3.297934 13 C 3.386255 1.554934 2.176457 2.526934 3.302704 14 H 3.945866 3.463700 4.168619 2.171625 2.460922 15 H 5.466077 3.837991 4.153189 3.294682 3.350545 16 H 5.465777 3.294488 3.349957 3.838183 4.154011 17 H 3.945036 2.171598 2.461109 3.463616 4.168943 18 C 3.266303 2.955683 3.964735 2.518661 3.464114 19 H 2.844955 3.352991 4.413109 2.765513 3.726440 20 H 4.320020 3.934670 4.889751 3.455362 4.289957 21 C 3.265522 2.518662 3.464145 2.955160 3.964459 22 H 2.843165 2.765177 3.726371 3.351793 4.412035 23 H 4.319042 3.455359 4.289967 3.934459 4.889929 6 7 8 9 10 6 C 0.000000 7 C 2.303115 0.000000 8 O 1.189167 3.421479 0.000000 9 O 3.421484 1.189168 4.468913 0.000000 10 C 2.500517 3.493931 3.087006 4.591816 0.000000 11 C 3.796951 4.177976 4.518474 5.129617 1.513993 12 C 4.177829 3.796846 5.129422 4.518399 2.387946 13 C 3.493329 2.500392 4.591076 3.087121 2.584839 14 H 2.795492 4.329046 2.963892 5.475877 1.079765 15 H 4.617316 5.209140 5.184980 6.178071 2.261005 16 H 5.209023 4.617015 6.177964 5.184602 3.411737 17 H 4.328360 2.795044 5.475057 2.963592 3.664196 18 C 2.853899 3.425926 3.434248 4.331856 1.553778 19 H 2.489167 3.404672 2.829403 4.298390 2.181095 20 H 3.843790 4.482501 4.255761 5.332117 2.155856 21 C 3.424621 2.854113 4.330113 3.435106 2.537712 22 H 3.402340 2.488974 4.295515 2.830387 3.286807 23 H 4.481310 3.843677 5.330453 4.256115 3.257610 11 12 13 14 15 11 C 0.000000 12 C 1.319270 0.000000 13 C 2.387935 1.513983 0.000000 14 H 2.177154 3.316260 3.664192 0.000000 15 H 1.071287 2.116447 3.411724 2.490906 0.000000 16 H 2.116450 1.071287 2.260995 4.264173 2.525411 17 H 3.316252 2.177147 1.079767 4.743206 4.264163 18 C 2.478820 2.863430 2.537798 2.186439 3.303023 19 H 3.429167 3.853095 3.287294 2.518135 4.223705 20 H 2.733194 3.242361 3.257263 2.491415 3.298775 21 C 2.863592 2.478964 1.553800 3.488263 3.852897 22 H 3.853021 3.429253 2.181105 4.175723 4.873315 23 H 3.243131 2.733762 2.155884 4.141349 4.088255 16 17 18 19 20 16 H 0.000000 17 H 2.490896 0.000000 18 C 3.852684 3.488318 0.000000 19 H 4.873326 4.176236 1.082641 0.000000 20 H 4.087323 4.140911 1.081285 1.741750 0.000000 21 C 3.303222 2.186446 1.557521 2.194578 2.182274 22 H 4.223965 2.518357 2.194545 2.339608 2.903778 23 H 3.299406 2.491185 2.182271 2.903474 2.306959 21 22 23 21 C 0.000000 22 H 1.082642 0.000000 23 H 1.081284 1.741734 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2779298 0.9487331 0.6975707 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 841.6963361538 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.69D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\exo_IRC.chk" B after Tr= 0.000779 -0.000002 0.000264 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.717887128 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.53D-02 5.76D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 4.81D-03 2.89D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-04 1.78D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.03D-06 4.58D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.93D-08 2.16D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.45D-10 1.53D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.47D-13 1.04D-07. 15 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.29D-15 8.38D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 473 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003006345 0.000003916 -0.002903239 2 6 -0.000020333 0.000029549 0.001007161 3 1 -0.000031662 0.000037989 0.000083782 4 6 -0.000022810 -0.000030611 0.001003427 5 1 -0.000031869 -0.000038418 0.000083465 6 6 -0.000740582 0.000025702 0.000219184 7 6 -0.000739481 -0.000022129 0.000221246 8 8 -0.000752368 0.000106979 0.000183604 9 8 -0.000754786 -0.000101366 0.000180794 10 6 0.000502960 0.000097407 0.000003865 11 6 0.000557658 0.000022574 -0.000085342 12 6 0.000562161 -0.000022191 -0.000082695 13 6 0.000509082 -0.000100909 0.000006355 14 1 0.000044828 0.000005811 -0.000008727 15 1 0.000032654 -0.000024936 0.000065503 16 1 0.000033079 0.000025720 0.000066147 17 1 0.000045463 -0.000006070 -0.000008804 18 6 0.001575003 0.000049216 -0.000010152 19 1 0.000168312 -0.000009687 0.000041356 20 1 0.000157016 0.000000440 -0.000050656 21 6 0.001583850 -0.000057101 -0.000007314 22 1 0.000169877 0.000008323 0.000041960 23 1 0.000158294 -0.000000208 -0.000050919 ------------------------------------------------------------------- Cartesian Forces: Max 0.003006345 RMS 0.000639614 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 = 0.000000046 at pt 70 Maximum DWI gradient std dev = 0.013004738 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27614 NET REACTION COORDINATE UP TO THIS POINT = 5.59441 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.974020 0.001400 0.295171 2 6 0 -0.069023 -0.767816 -0.862909 3 1 0 -0.069889 -1.191339 -1.856536 4 6 0 -0.067947 0.767188 -0.863509 5 1 0 -0.068714 1.189880 -1.857498 6 6 0 -1.347102 1.152787 -0.149992 7 6 0 -1.348943 -1.151140 -0.149599 8 8 0 -1.787118 2.236260 0.066245 9 8 0 -1.790770 -2.233836 0.066836 10 6 0 1.157602 1.292103 -0.064171 11 6 0 2.389484 0.657446 -0.675731 12 6 0 2.388430 -0.661862 -0.674824 13 6 0 1.155451 -1.293694 -0.062574 14 1 0 1.178219 2.371238 -0.095037 15 1 0 3.187793 1.259559 -1.060068 16 1 0 3.185766 -1.265782 -1.058343 17 1 0 1.174293 -2.372903 -0.092040 18 6 0 1.041072 0.779245 1.397321 19 1 0 0.145479 1.171165 1.862965 20 1 0 1.884833 1.153473 1.960573 21 6 0 1.039378 -0.778765 1.398244 22 1 0 0.142705 -1.168144 1.863947 23 1 0 1.882037 -1.154159 1.962368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.358358 0.000000 3 H 3.110978 1.080124 0.000000 4 C 2.358407 1.535004 2.195890 0.000000 5 H 3.110733 2.195855 2.381219 1.080131 0.000000 6 C 1.384518 2.414633 3.168358 1.514606 2.133360 7 C 1.384518 1.514577 2.133361 2.414663 3.168009 8 O 2.254316 3.583246 4.288869 2.445029 2.783632 9 O 2.254328 2.445006 2.783450 3.583267 4.288400 10 C 3.406184 2.527025 3.299513 1.554492 2.174930 11 C 4.518098 2.847922 3.295576 2.467037 2.778991 12 C 4.517939 2.466916 2.778510 2.848082 3.296243 13 C 3.405706 1.554484 2.174910 2.526942 3.299769 14 H 3.962954 3.463942 4.165646 2.171741 2.461040 15 H 5.483060 3.841350 4.153763 3.298622 3.353444 16 H 5.482804 3.298457 3.352900 3.841559 4.154583 17 H 3.962211 2.171722 2.461204 3.463884 4.165972 18 C 3.303113 2.955393 3.962956 2.518219 3.463249 19 H 2.884199 3.352021 4.411632 2.764491 3.726671 20 H 4.357933 3.934584 4.887678 3.455142 4.288979 21 C 3.302422 2.518230 3.463276 2.954939 3.962737 22 H 2.882606 2.764206 3.726624 3.350955 4.410684 23 H 4.357067 3.455154 4.288989 3.934412 4.887875 6 7 8 9 10 6 C 0.000000 7 C 2.303928 0.000000 8 O 1.189238 3.422436 0.000000 9 O 3.422436 1.189237 4.470097 0.000000 10 C 2.510042 3.501357 3.095127 4.598076 0.000000 11 C 3.805763 4.186124 4.526277 5.136676 1.514704 12 C 4.186000 3.805681 5.136486 4.526243 2.388684 13 C 3.500812 2.509957 4.597378 3.095292 2.585798 14 H 2.804441 4.335513 2.972785 5.481588 1.079773 15 H 4.626544 5.217508 5.193483 6.185451 2.261537 16 H 5.217420 4.626288 6.185351 5.193175 3.412419 17 H 4.334890 2.804056 5.480820 2.972571 3.665149 18 C 2.870033 3.439698 3.448669 4.343751 1.553243 19 H 2.506019 3.417135 2.845621 4.309196 2.180109 20 H 3.860038 4.496818 4.271315 5.345106 2.155847 21 C 3.438490 2.870289 4.342082 3.449582 2.537938 22 H 3.414996 2.505927 4.306497 2.846688 3.286407 23 H 4.495710 3.860006 5.343493 4.271797 3.258200 11 12 13 14 15 11 C 0.000000 12 C 1.319309 0.000000 13 C 2.388671 1.514695 0.000000 14 H 2.177487 3.316694 3.665147 0.000000 15 H 1.071239 2.116424 3.412405 2.491085 0.000000 16 H 2.116427 1.071239 2.261530 4.264519 2.525342 17 H 3.316685 2.177482 1.079775 4.744143 4.264509 18 C 2.476004 2.861109 2.538002 2.186409 3.298163 19 H 3.427017 3.851129 3.286834 2.518035 4.219907 20 H 2.729618 3.239501 3.257875 2.491544 3.291388 21 C 2.861269 2.476129 1.553258 3.488794 3.848864 22 H 3.851073 3.427092 2.180115 4.175780 4.869925 23 H 3.240214 2.730124 2.155873 4.142065 4.082421 16 17 18 19 20 16 H 0.000000 17 H 2.491081 0.000000 18 C 3.848654 3.488836 0.000000 19 H 4.869918 4.176233 1.082827 0.000000 20 H 4.081553 4.141668 1.081310 1.742181 0.000000 21 C 3.298331 2.186417 1.558012 2.194824 2.182785 22 H 4.220135 2.518234 2.194796 2.339311 2.904179 23 H 3.291940 2.491352 2.182785 2.903902 2.307634 21 22 23 21 C 0.000000 22 H 1.082829 0.000000 23 H 1.081310 1.742170 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2785906 0.9432135 0.6941253 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 840.7605429683 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.73D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\exo_IRC.chk" B after Tr= 0.000776 -0.000001 0.000227 Rot= 1.000000 0.000000 -0.000109 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718228006 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.53D-02 5.82D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 5.00D-03 2.96D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-04 1.79D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.11D-06 4.71D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.93D-08 2.16D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.43D-10 1.58D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.87D-13 1.07D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.27D-15 8.59D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 471 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001946709 0.000002092 -0.002429220 2 6 0.000034462 0.000013257 0.000680450 3 1 0.000000309 0.000018602 0.000051202 4 6 0.000033899 -0.000014307 0.000678618 5 1 0.000000329 -0.000018884 0.000051048 6 6 -0.000495287 0.000013528 0.000008931 7 6 -0.000495414 -0.000012044 0.000010601 8 8 -0.000397123 0.000042276 0.000298442 9 8 -0.000400046 -0.000039954 0.000298767 10 6 0.000324409 0.000026898 0.000198581 11 6 0.000156195 0.000001719 -0.000248051 12 6 0.000157812 -0.000000261 -0.000248261 13 6 0.000327475 -0.000028250 0.000198721 14 1 0.000029407 0.000001656 0.000014027 15 1 0.000007243 0.000000449 -0.000031423 16 1 0.000007492 -0.000000150 -0.000031425 17 1 0.000029817 -0.000001748 0.000013886 18 6 0.001082089 0.000018896 0.000217778 19 1 0.000121777 -0.000006784 0.000046748 20 1 0.000105371 0.000000629 -0.000022309 21 6 0.001087462 -0.000023177 0.000218570 22 1 0.000122921 0.000006010 0.000047031 23 1 0.000106109 -0.000000454 -0.000022711 ------------------------------------------------------------------- Cartesian Forces: Max 0.002429220 RMS 0.000459847 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 = 0.000000077 at pt 71 Maximum DWI gradient std dev = 0.009798478 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27916 NET REACTION COORDINATE UP TO THIS POINT = 5.87357 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.992399 0.001419 0.273157 2 6 0 -0.068257 -0.767884 -0.855048 3 1 0 -0.068599 -1.188883 -1.849988 4 6 0 -0.067185 0.767242 -0.855665 5 1 0 -0.067413 1.187391 -1.850972 6 6 0 -1.351873 1.153200 -0.150706 7 6 0 -1.353716 -1.151540 -0.150292 8 8 0 -1.789849 2.236752 0.069621 9 8 0 -1.793527 -2.234310 0.070224 10 6 0 1.161089 1.292383 -0.061385 11 6 0 2.390431 0.657476 -0.679259 12 6 0 2.389393 -0.661870 -0.678361 13 6 0 1.158970 -1.293987 -0.059793 14 1 0 1.182027 2.371517 -0.092337 15 1 0 3.187212 1.259581 -1.066810 16 1 0 3.185215 -1.265761 -1.065102 17 1 0 1.178158 -2.373194 -0.089363 18 6 0 1.053581 0.779338 1.400374 19 1 0 0.160058 1.171125 1.870470 20 1 0 1.900315 1.153839 1.959028 21 6 0 1.051947 -0.778905 1.401298 22 1 0 0.157395 -1.168223 1.871496 23 1 0 1.897638 -1.154518 1.960785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.359448 0.000000 3 H 3.102510 1.080345 0.000000 4 C 2.359486 1.535127 2.194334 0.000000 5 H 3.102261 2.194303 2.376274 1.080352 0.000000 6 C 1.384389 2.415435 3.165390 1.515372 2.131175 7 C 1.384391 1.515347 2.131170 2.415458 3.165041 8 O 2.253702 3.584233 4.287490 2.446055 2.785071 9 O 2.253711 2.446036 2.784871 3.584249 4.287015 10 C 3.423885 2.527032 3.296652 1.554127 2.173215 11 C 4.532848 2.847403 3.290361 2.466383 2.773936 12 C 4.532708 2.466272 2.773477 2.847555 3.291000 13 C 3.423457 1.554124 2.173193 2.526961 3.296904 14 H 3.978433 3.464214 4.162914 2.171842 2.460905 15 H 5.496076 3.841033 4.148331 3.298193 3.348538 16 H 5.495850 3.298043 3.348024 3.841233 4.149113 17 H 3.977768 2.171829 2.461055 3.464164 4.163229 18 C 3.339726 2.956238 3.962074 2.519122 3.463291 19 H 2.924499 3.352660 4.411771 2.765244 3.728423 20 H 4.395846 3.935393 4.886059 3.455867 4.288261 21 C 3.339109 2.519141 3.463317 2.955826 3.961887 22 H 2.923074 2.765001 3.728396 3.351696 4.410921 23 H 4.395073 3.455885 4.288270 3.935236 4.886252 6 7 8 9 10 6 C 0.000000 7 C 2.304740 0.000000 8 O 1.189308 3.423317 0.000000 9 O 3.423316 1.189307 4.471064 0.000000 10 C 2.518397 3.507835 3.101133 4.602677 0.000000 11 C 3.811817 4.191776 4.530969 5.140978 1.515308 12 C 4.191654 3.811757 5.140773 4.530978 2.389246 13 C 3.507323 2.518347 4.601999 3.101347 2.586371 14 H 2.812179 4.341115 2.979335 5.485799 1.079781 15 H 4.631830 5.222407 5.197833 6.189336 2.262108 16 H 5.222323 4.631611 6.189221 5.197588 3.413010 17 H 4.340537 2.811856 5.485065 2.979206 3.665723 18 C 2.886491 3.453684 3.461221 4.354009 1.552904 19 H 2.524166 3.430709 2.860203 4.319070 2.179181 20 H 3.876559 4.511399 4.284842 5.356455 2.155857 21 C 3.452549 2.886780 4.352397 3.462179 2.538028 22 H 3.428730 2.524155 4.316523 2.861331 3.286032 23 H 4.510352 3.876591 5.354884 4.285426 3.258681 11 12 13 14 15 11 C 0.000000 12 C 1.319347 0.000000 13 C 2.389234 1.515301 0.000000 14 H 2.177764 3.317016 3.665721 0.000000 15 H 1.071255 2.116456 3.412998 2.491338 0.000000 16 H 2.116458 1.071254 2.262103 4.264836 2.525344 17 H 3.317008 2.177760 1.079783 4.744713 4.264828 18 C 2.475255 2.860526 2.538083 2.186256 3.296970 19 H 3.426298 3.850499 3.286414 2.517533 4.218898 20 H 2.728946 3.239108 3.258386 2.491340 3.289830 21 C 2.860672 2.475366 1.552916 3.488986 3.847901 22 H 3.850452 3.426365 2.179185 4.175676 4.869052 23 H 3.239753 2.729398 2.155880 4.142503 4.081324 16 17 18 19 20 16 H 0.000000 17 H 2.491335 0.000000 18 C 3.847709 3.489024 0.000000 19 H 4.869042 4.176083 1.082991 0.000000 20 H 4.080538 4.142147 1.081344 1.742595 0.000000 21 C 3.297118 2.186265 1.558244 2.195041 2.183184 22 H 4.219101 2.517713 2.195017 2.339349 2.904721 23 H 3.290322 2.491170 2.183184 2.904471 2.308359 21 22 23 21 C 0.000000 22 H 1.082995 0.000000 23 H 1.081344 1.742587 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2785971 0.9385015 0.6913615 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 839.9380473329 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\exo_IRC.chk" B after Tr= 0.000688 -0.000001 0.000200 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718470526 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.53D-02 5.87D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 5.19D-03 3.02D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-04 1.80D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.20D-06 4.83D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.92D-08 2.16D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.42D-10 1.61D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 9.29D-13 1.09D-07. 15 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.51D-15 8.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 472 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001227527 0.000001202 -0.001857570 2 6 0.000025180 0.000016073 0.000450953 3 1 0.000003310 0.000011463 0.000034173 4 6 0.000025115 -0.000016685 0.000450099 5 1 0.000003388 -0.000011616 0.000034125 6 6 -0.000326575 0.000004367 -0.000021740 7 6 -0.000326848 -0.000003527 -0.000020452 8 8 -0.000119994 0.000008963 0.000304704 9 8 -0.000121818 -0.000007870 0.000306389 10 6 0.000188838 0.000013288 0.000183310 11 6 0.000010092 0.000004901 -0.000219458 12 6 0.000010765 -0.000003502 -0.000220273 13 6 0.000190536 -0.000013937 0.000182657 14 1 0.000016831 0.000001008 0.000014445 15 1 -0.000012524 -0.000001308 -0.000036787 16 1 -0.000012407 0.000001532 -0.000036914 17 1 0.000017092 -0.000001047 0.000014275 18 6 0.000679712 0.000010925 0.000198271 19 1 0.000082538 -0.000005949 0.000034253 20 1 0.000063904 -0.000000709 -0.000013352 21 6 0.000682813 -0.000013834 0.000198276 22 1 0.000083306 0.000005476 0.000034330 23 1 0.000064273 0.000000786 -0.000013714 ------------------------------------------------------------------- Cartesian Forces: Max 0.001857570 RMS 0.000320110 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 = 0.000000099 at pt 45 Maximum DWI gradient std dev = 0.014417893 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28009 NET REACTION COORDINATE UP TO THIS POINT = 6.15365 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.010301 0.001437 0.249317 2 6 0 -0.067479 -0.767926 -0.847841 3 1 0 -0.066795 -1.186626 -1.843980 4 6 0 -0.066406 0.767274 -0.848470 5 1 0 -0.065587 1.185111 -1.844978 6 6 0 -1.356065 1.153544 -0.151921 7 6 0 -1.357910 -1.151872 -0.151481 8 8 0 -1.790615 2.237250 0.074663 9 8 0 -1.794311 -2.234792 0.075300 10 6 0 1.163909 1.292624 -0.058316 11 6 0 2.390262 0.657508 -0.683086 12 6 0 2.389235 -0.661876 -0.682207 13 6 0 1.161818 -1.294238 -0.056744 14 1 0 1.185071 2.371758 -0.089235 15 1 0 3.184898 1.259577 -1.075108 16 1 0 3.182924 -1.265709 -1.073434 17 1 0 1.181255 -2.373444 -0.086303 18 6 0 1.064753 0.779386 1.403699 19 1 0 0.173276 1.171201 1.877945 20 1 0 1.914295 1.154139 1.957969 21 6 0 1.063172 -0.779007 1.404616 22 1 0 0.170710 -1.168420 1.878998 23 1 0 1.911723 -1.154830 1.959677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360135 0.000000 3 H 3.093639 1.080556 0.000000 4 C 2.360164 1.535201 2.192890 0.000000 5 H 3.093391 2.192861 2.371738 1.080563 0.000000 6 C 1.384329 2.415948 3.162542 1.515785 2.129030 7 C 1.384333 1.515766 2.129023 2.415968 3.162202 8 O 2.253358 3.584871 4.286685 2.446610 2.787066 9 O 2.253366 2.446597 2.786862 3.584887 4.286221 10 C 3.440554 2.526961 3.293920 1.553708 2.171493 11 C 4.545851 2.845962 3.284149 2.464674 2.767590 12 C 4.545727 2.464573 2.767158 2.846100 3.284745 13 C 3.440172 1.553708 2.171470 2.526895 3.294158 14 H 3.992924 3.464388 4.160336 2.171866 2.460673 15 H 5.507006 3.839320 4.141085 3.296165 3.341243 16 H 5.506806 3.296027 3.340759 3.839501 4.141814 17 H 3.992334 2.171857 2.460812 3.464343 4.160633 18 C 3.375464 2.957289 3.961442 2.520304 3.463551 19 H 2.964588 3.353817 4.412449 2.766575 3.730604 20 H 4.432907 3.936284 4.884538 3.456723 4.287575 21 C 3.374914 2.520329 3.463575 2.956911 3.961277 22 H 2.963315 2.766366 3.730590 3.352942 4.411682 23 H 4.432218 3.456746 4.287582 3.936137 4.884720 6 7 8 9 10 6 C 0.000000 7 C 2.305417 0.000000 8 O 1.189367 3.424109 0.000000 9 O 3.424107 1.189366 4.472044 0.000000 10 C 2.525544 3.513376 3.104708 4.605604 0.000000 11 C 3.816170 4.195862 4.533156 5.143073 1.515801 12 C 4.195738 3.816132 5.142852 4.533204 2.389714 13 C 3.512894 2.525524 4.604946 3.104960 2.586863 14 H 2.818750 4.345872 2.983230 5.488542 1.079784 15 H 4.635069 5.225446 5.199379 6.190847 2.262599 16 H 5.225360 4.634881 6.190713 5.199190 3.413496 17 H 4.345336 2.818483 5.487843 2.983175 3.666216 18 C 2.901777 3.466647 3.470566 4.361670 1.552654 19 H 2.541565 3.443801 2.871437 4.326860 2.178349 20 H 3.891901 4.524908 4.294918 5.364984 2.155844 21 C 3.465583 2.902086 4.360123 3.471541 2.538104 22 H 3.441975 2.541613 4.324466 2.872591 3.285783 23 H 4.523923 3.891979 5.363468 4.295566 3.259073 11 12 13 14 15 11 C 0.000000 12 C 1.319385 0.000000 13 C 2.389706 1.515796 0.000000 14 H 2.178026 3.317312 3.666214 0.000000 15 H 1.071268 2.116468 3.413487 2.491626 0.000000 16 H 2.116470 1.071268 2.262596 4.265118 2.525288 17 H 3.317306 2.178023 1.079786 4.745205 4.265111 18 C 2.475177 2.860506 2.538155 2.186088 3.296981 19 H 3.426046 3.850327 3.286126 2.516916 4.218791 20 H 2.729168 3.239445 3.258810 2.491065 3.290152 21 C 2.860637 2.475276 1.552664 3.489093 3.847932 22 H 3.850286 3.426107 2.178352 4.175612 4.869009 23 H 3.240026 2.729574 2.155864 4.142812 4.081698 16 17 18 19 20 16 H 0.000000 17 H 2.491623 0.000000 18 C 3.847759 3.489129 0.000000 19 H 4.868998 4.175979 1.083125 0.000000 20 H 4.080991 4.142492 1.081377 1.742941 0.000000 21 C 3.297114 2.186096 1.558393 2.195282 2.183498 22 H 4.218975 2.517080 2.195261 2.339623 2.905273 23 H 3.290594 2.490912 2.183498 2.905047 2.308971 21 22 23 21 C 0.000000 22 H 1.083129 0.000000 23 H 1.081377 1.742934 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2783743 0.9346285 0.6891299 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 839.2459973409 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\exo_IRC.chk" B after Tr= 0.000591 -0.000001 0.000174 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718629747 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.54D-02 5.90D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 5.39D-03 3.08D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-04 1.80D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.29D-06 4.93D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.91D-08 2.15D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.41D-10 1.64D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 9.73D-13 1.10D-07. 15 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.75D-15 9.04D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 474 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000641363 0.000000586 -0.001251639 2 6 0.000000696 0.000018946 0.000246383 3 1 -0.000000321 0.000006493 0.000019431 4 6 0.000000741 -0.000019036 0.000246040 5 1 -0.000000235 -0.000006546 0.000019439 6 6 -0.000214461 0.000006533 -0.000007721 7 6 -0.000214608 -0.000005864 -0.000006674 8 8 0.000028527 -0.000037983 0.000276030 9 8 0.000028185 0.000038770 0.000278235 10 6 0.000092622 0.000006159 0.000106785 11 6 -0.000015935 0.000006522 -0.000126316 12 6 -0.000015635 -0.000005561 -0.000127083 13 6 0.000093522 -0.000006593 0.000105904 14 1 0.000008129 0.000000530 0.000008349 15 1 -0.000014611 -0.000003254 -0.000019504 16 1 -0.000014578 0.000003440 -0.000019618 17 1 0.000008265 -0.000000556 0.000008167 18 6 0.000354613 0.000007865 0.000114449 19 1 0.000048684 -0.000005578 0.000017726 20 1 0.000031036 -0.000001519 -0.000009969 21 6 0.000356351 -0.000010153 0.000114166 22 1 0.000049186 0.000005269 0.000017692 23 1 0.000031192 0.000001531 -0.000010271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001251639 RMS 0.000198253 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 = 0.000000083 at pt 63 Maximum DWI gradient std dev = 0.024143116 at pt 195 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28011 NET REACTION COORDINATE UP TO THIS POINT = 6.43377 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.027649 0.001460 0.223715 2 6 0 -0.066871 -0.767947 -0.842006 3 1 0 -0.065178 -1.184628 -1.839208 4 6 0 -0.065793 0.767295 -0.842640 5 1 0 -0.063927 1.183110 -1.840210 6 6 0 -1.359640 1.153797 -0.153481 7 6 0 -1.361480 -1.152105 -0.153002 8 8 0 -1.789196 2.237579 0.082375 9 8 0 -1.792886 -2.235100 0.083088 10 6 0 1.165978 1.292833 -0.055771 11 6 0 2.389760 0.657540 -0.686345 12 6 0 2.388741 -0.661877 -0.685498 13 6 0 1.163911 -1.294461 -0.054241 14 1 0 1.187286 2.371965 -0.086600 15 1 0 3.182535 1.259567 -1.082190 16 1 0 3.180578 -1.265640 -1.080576 17 1 0 1.183517 -2.373664 -0.083753 18 6 0 1.073769 0.779408 1.406444 19 1 0 0.184106 1.171379 1.884165 20 1 0 1.925691 1.154341 1.956977 21 6 0 1.072242 -0.779111 1.407340 22 1 0 0.181645 -1.168761 1.885228 23 1 0 1.923230 -1.155078 1.958613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360593 0.000000 3 H 3.084437 1.080758 0.000000 4 C 2.360613 1.535242 2.191610 0.000000 5 H 3.084200 2.191584 2.367738 1.080764 0.000000 6 C 1.384340 2.416282 3.159991 1.516035 2.127154 7 C 1.384344 1.516021 2.127146 2.416300 3.159675 8 O 2.253235 3.585257 4.286749 2.446938 2.790124 9 O 2.253240 2.446930 2.789927 3.585276 4.286319 10 C 3.456155 2.526835 3.291536 1.553259 2.170006 11 C 4.557648 2.844517 3.278627 2.462969 2.761921 12 C 4.557542 2.462880 2.761527 2.844638 3.279164 13 C 3.455826 1.553260 2.169984 2.526774 3.291752 14 H 4.006420 3.464476 4.158084 2.171813 2.460500 15 H 5.516724 3.837596 4.134587 3.294139 3.334659 16 H 5.516552 3.294016 3.334219 3.837755 4.135243 17 H 4.005913 2.171808 2.460624 3.464435 4.158353 18 C 3.409229 2.958192 3.960922 2.521334 3.463826 19 H 3.002943 3.354994 4.413210 2.767887 3.732644 20 H 4.467911 3.936979 4.883171 3.457408 4.286962 21 C 3.408751 2.521361 3.463848 2.957855 3.960779 22 H 3.001836 2.767710 3.732640 3.354222 4.412538 23 H 4.467314 3.457432 4.286967 3.936845 4.883335 6 7 8 9 10 6 C 0.000000 7 C 2.305904 0.000000 8 O 1.189424 3.424661 0.000000 9 O 3.424660 1.189423 4.472681 0.000000 10 C 2.531328 3.517843 3.105589 4.606568 0.000000 11 C 3.819452 4.198937 4.533335 5.143338 1.516200 12 C 4.198818 3.819429 5.143115 4.533405 2.390104 13 C 3.517404 2.531328 4.605955 3.105852 2.587295 14 H 2.824046 4.349677 2.984302 5.489561 1.079783 15 H 4.637352 5.227584 5.199118 6.190750 2.262995 16 H 5.227500 4.637195 6.190610 5.198972 3.413887 17 H 4.349195 2.823830 5.488915 2.984294 3.666646 18 C 2.914620 3.477507 3.475052 4.365346 1.552476 19 H 2.556455 3.455064 2.877004 4.330875 2.177654 20 H 3.904796 4.536210 4.299759 5.369133 2.155806 21 C 3.476542 2.914926 4.363918 3.475990 2.538194 22 H 3.453429 2.556539 4.328700 2.878118 3.285702 23 H 4.535314 3.904900 5.367727 4.300414 3.259362 11 12 13 14 15 11 C 0.000000 12 C 1.319418 0.000000 13 C 2.390098 1.516197 0.000000 14 H 2.178277 3.317585 3.666644 0.000000 15 H 1.071271 2.116465 3.413881 2.491916 0.000000 16 H 2.116467 1.071271 2.262993 4.265369 2.525209 17 H 3.317580 2.178274 1.079784 4.745632 4.265363 18 C 2.475167 2.860538 2.538240 2.185933 3.297082 19 H 3.425852 3.850248 3.286002 2.516286 4.218722 20 H 2.729345 3.239713 3.259132 2.490795 3.290481 21 C 2.860653 2.475254 1.552485 3.489179 3.848026 22 H 3.850213 3.425907 2.177657 4.175663 4.869055 23 H 3.240222 2.729701 2.155823 4.143011 4.082015 16 17 18 19 20 16 H 0.000000 17 H 2.491912 0.000000 18 C 3.847875 3.489212 0.000000 19 H 4.869045 4.175986 1.083216 0.000000 20 H 4.081394 4.142731 1.081403 1.743190 0.000000 21 C 3.297198 2.185941 1.558521 2.195577 2.183738 22 H 4.218884 2.516431 2.195560 2.340142 2.905796 23 H 3.290869 2.490659 2.183738 2.905597 2.309420 21 22 23 21 C 0.000000 22 H 1.083221 0.000000 23 H 1.081403 1.743184 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2782209 0.9316532 0.6874233 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.7027203346 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.82D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii\exo\exo_IRC.chk" B after Tr= 0.000472 -0.000002 0.000135 Rot= 1.000000 -0.000001 -0.000105 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.718714686 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 8.55D-02 5.91D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 5.60D-03 3.14D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.39D-06 5.02D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.91D-08 2.15D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.44D-10 1.65D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.02D-12 1.11D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.04D-15 9.20D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 470 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000133577 -0.000000103 -0.000624743 2 6 -0.000016583 0.000018615 0.000083967 3 1 -0.000003931 0.000002512 0.000007478 4 6 -0.000016533 -0.000018364 0.000083925 5 1 -0.000003849 -0.000002498 0.000007520 6 6 -0.000137973 0.000029996 0.000023037 7 6 -0.000138211 -0.000029683 0.000024000 8 8 0.000079274 -0.000111227 0.000170464 9 8 0.000080197 0.000112463 0.000172739 10 6 0.000026535 0.000001461 0.000035023 11 6 -0.000009541 0.000004586 -0.000039480 12 6 -0.000009445 -0.000004025 -0.000040139 13 6 0.000026900 -0.000001805 0.000034095 14 1 0.000002449 0.000000128 0.000002338 15 1 -0.000007863 -0.000002383 -0.000004155 16 1 -0.000007890 0.000002531 -0.000004239 17 1 0.000002490 -0.000000151 0.000002162 18 6 0.000106028 0.000005257 0.000036555 19 1 0.000020087 -0.000005211 0.000003478 20 1 0.000007017 -0.000001630 -0.000006645 21 6 0.000106959 -0.000007118 0.000036165 22 1 0.000020426 0.000005021 0.000003370 23 1 0.000007034 0.000001627 -0.000006915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624743 RMS 0.000092876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000059 at pt 127 Maximum DWI gradient std dev = 0.054988285 at pt 397 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27944 NET REACTION COORDINATE UP TO THIS POINT = 6.71321 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -605.603591 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00068 0.28059 3 -0.00292 0.56112 4 -0.00687 0.84167 5 -0.01246 1.12223 6 -0.01945 1.40279 7 -0.02754 1.68334 8 -0.03638 1.96389 9 -0.04567 2.24444 10 -0.05515 2.52499 11 -0.06458 2.80554 12 -0.07371 3.08608 13 -0.08235 3.36663 14 -0.09029 3.64716 15 -0.09731 3.92767 16 -0.10322 4.20812 17 -0.10783 4.48843 18 -0.11104 4.76826 19 -0.11290 5.04606 20 -0.11379 5.31828 21 -0.11429 5.59441 22 -0.11464 5.87357 23 -0.11488 6.15365 24 -0.11504 6.43377 25 -0.11512 6.71321 -------------------------------------------------------------------------- Total number of points: 24 Total number of gradient calculations: 25 Total number of Hessian calculations: 25 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.027649 0.001460 0.223715 2 6 0 -0.066871 -0.767947 -0.842006 3 1 0 -0.065178 -1.184628 -1.839208 4 6 0 -0.065793 0.767295 -0.842640 5 1 0 -0.063927 1.183110 -1.840210 6 6 0 -1.359640 1.153797 -0.153481 7 6 0 -1.361480 -1.152105 -0.153002 8 8 0 -1.789196 2.237579 0.082375 9 8 0 -1.792886 -2.235100 0.083088 10 6 0 1.165978 1.292833 -0.055771 11 6 0 2.389760 0.657540 -0.686345 12 6 0 2.388741 -0.661877 -0.685498 13 6 0 1.163911 -1.294461 -0.054241 14 1 0 1.187286 2.371965 -0.086600 15 1 0 3.182535 1.259567 -1.082190 16 1 0 3.180578 -1.265640 -1.080576 17 1 0 1.183517 -2.373664 -0.083753 18 6 0 1.073769 0.779408 1.406444 19 1 0 0.184106 1.171379 1.884165 20 1 0 1.925691 1.154341 1.956977 21 6 0 1.072242 -0.779111 1.407340 22 1 0 0.181645 -1.168761 1.885228 23 1 0 1.923230 -1.155078 1.958613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360593 0.000000 3 H 3.084437 1.080758 0.000000 4 C 2.360613 1.535242 2.191610 0.000000 5 H 3.084200 2.191584 2.367738 1.080764 0.000000 6 C 1.384340 2.416282 3.159991 1.516035 2.127154 7 C 1.384344 1.516021 2.127146 2.416300 3.159675 8 O 2.253235 3.585257 4.286749 2.446938 2.790124 9 O 2.253240 2.446930 2.789927 3.585276 4.286319 10 C 3.456155 2.526835 3.291536 1.553259 2.170006 11 C 4.557648 2.844517 3.278627 2.462969 2.761921 12 C 4.557542 2.462880 2.761527 2.844638 3.279164 13 C 3.455826 1.553260 2.169984 2.526774 3.291752 14 H 4.006420 3.464476 4.158084 2.171813 2.460500 15 H 5.516724 3.837596 4.134587 3.294139 3.334659 16 H 5.516552 3.294016 3.334219 3.837755 4.135243 17 H 4.005913 2.171808 2.460624 3.464435 4.158353 18 C 3.409229 2.958192 3.960922 2.521334 3.463826 19 H 3.002943 3.354994 4.413210 2.767887 3.732644 20 H 4.467911 3.936979 4.883171 3.457408 4.286962 21 C 3.408751 2.521361 3.463848 2.957855 3.960779 22 H 3.001836 2.767710 3.732640 3.354222 4.412538 23 H 4.467314 3.457432 4.286967 3.936845 4.883335 6 7 8 9 10 6 C 0.000000 7 C 2.305904 0.000000 8 O 1.189424 3.424661 0.000000 9 O 3.424660 1.189423 4.472681 0.000000 10 C 2.531328 3.517843 3.105589 4.606568 0.000000 11 C 3.819452 4.198937 4.533335 5.143338 1.516200 12 C 4.198818 3.819429 5.143115 4.533405 2.390104 13 C 3.517404 2.531328 4.605955 3.105852 2.587295 14 H 2.824046 4.349677 2.984302 5.489561 1.079783 15 H 4.637352 5.227584 5.199118 6.190750 2.262995 16 H 5.227500 4.637195 6.190610 5.198972 3.413887 17 H 4.349195 2.823830 5.488915 2.984294 3.666646 18 C 2.914620 3.477507 3.475052 4.365346 1.552476 19 H 2.556455 3.455064 2.877004 4.330875 2.177654 20 H 3.904796 4.536210 4.299759 5.369133 2.155806 21 C 3.476542 2.914926 4.363918 3.475990 2.538194 22 H 3.453429 2.556539 4.328700 2.878118 3.285702 23 H 4.535314 3.904900 5.367727 4.300414 3.259362 11 12 13 14 15 11 C 0.000000 12 C 1.319418 0.000000 13 C 2.390098 1.516197 0.000000 14 H 2.178277 3.317585 3.666644 0.000000 15 H 1.071271 2.116465 3.413881 2.491916 0.000000 16 H 2.116467 1.071271 2.262993 4.265369 2.525209 17 H 3.317580 2.178274 1.079784 4.745632 4.265363 18 C 2.475167 2.860538 2.538240 2.185933 3.297082 19 H 3.425852 3.850248 3.286002 2.516286 4.218722 20 H 2.729345 3.239713 3.259132 2.490795 3.290481 21 C 2.860653 2.475254 1.552485 3.489179 3.848026 22 H 3.850213 3.425907 2.177657 4.175663 4.869055 23 H 3.240222 2.729701 2.155823 4.143011 4.082015 16 17 18 19 20 16 H 0.000000 17 H 2.491912 0.000000 18 C 3.847875 3.489212 0.000000 19 H 4.869045 4.175986 1.083216 0.000000 20 H 4.081394 4.142731 1.081403 1.743190 0.000000 21 C 3.297198 2.185941 1.558521 2.195577 2.183738 22 H 4.218884 2.516431 2.195560 2.340142 2.905796 23 H 3.290869 2.490659 2.183738 2.905597 2.309420 21 22 23 21 C 0.000000 22 H 1.083221 0.000000 23 H 1.081403 1.743184 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2782209 0.9316532 0.6874233 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.53629 -20.47971 -20.47923 -11.35741 -11.35644 Alpha occ. eigenvalues -- -11.22236 -11.22194 -11.21117 -11.21000 -11.19225 Alpha occ. eigenvalues -- -11.19220 -11.18717 -11.18683 -1.51579 -1.44885 Alpha occ. eigenvalues -- -1.39687 -1.21010 -1.08764 -1.06674 -1.03911 Alpha occ. eigenvalues -- -0.93978 -0.87611 -0.86623 -0.83384 -0.78333 Alpha occ. eigenvalues -- -0.74275 -0.70988 -0.70666 -0.68732 -0.66281 Alpha occ. eigenvalues -- -0.64050 -0.62300 -0.62012 -0.60336 -0.59030 Alpha occ. eigenvalues -- -0.57071 -0.56923 -0.56751 -0.53977 -0.52667 Alpha occ. eigenvalues -- -0.47804 -0.47342 -0.46674 -0.45808 -0.45573 Alpha occ. eigenvalues -- -0.42760 -0.37746 Alpha virt. eigenvalues -- 0.13864 0.16455 0.16743 0.23639 0.26425 Alpha virt. eigenvalues -- 0.28199 0.29979 0.30540 0.32355 0.32573 Alpha virt. eigenvalues -- 0.34310 0.35455 0.35628 0.36280 0.37113 Alpha virt. eigenvalues -- 0.37856 0.40177 0.41116 0.41120 0.45188 Alpha virt. eigenvalues -- 0.45920 0.48971 0.55493 0.57946 0.59687 Alpha virt. eigenvalues -- 0.64522 0.65996 0.68156 0.83500 0.88290 Alpha virt. eigenvalues -- 0.91553 0.95804 0.97042 0.97491 0.98815 Alpha virt. eigenvalues -- 0.99025 1.00231 1.01502 1.04099 1.04516 Alpha virt. eigenvalues -- 1.04896 1.06045 1.07658 1.09369 1.11374 Alpha virt. eigenvalues -- 1.13377 1.16826 1.17375 1.19450 1.23316 Alpha virt. eigenvalues -- 1.23749 1.27266 1.29403 1.29652 1.30751 Alpha virt. eigenvalues -- 1.33045 1.33775 1.34091 1.37056 1.38632 Alpha virt. eigenvalues -- 1.40686 1.40760 1.41212 1.49404 1.61536 Alpha virt. eigenvalues -- 1.63729 1.68010 1.68144 1.79591 1.79976 Alpha virt. eigenvalues -- 1.82135 1.89065 1.90346 1.95234 1.97167 Alpha virt. eigenvalues -- 1.98839 2.03895 2.04412 2.07717 2.17423 Alpha virt. eigenvalues -- 2.25966 2.27315 2.44608 2.56511 2.76314 Alpha virt. eigenvalues -- 2.87927 3.42154 3.55763 3.69054 3.91399 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.637144 -0.099149 0.001301 -0.099158 0.001301 0.180068 2 C -0.099149 6.226210 0.393511 0.037169 -0.030697 -0.060854 3 H 0.001301 0.393511 0.393197 -0.030693 -0.001539 0.002590 4 C -0.099158 0.037169 -0.030693 6.226212 0.393511 0.088489 5 H 0.001301 -0.030697 -0.001539 0.393511 0.393190 -0.031160 6 C 0.180068 -0.060854 0.002590 0.088489 -0.031160 4.445426 7 C 0.180031 0.088471 -0.031160 -0.060827 0.002589 -0.075523 8 O -0.046882 0.002387 -0.000004 -0.084176 -0.000242 0.571685 9 O -0.046881 -0.084170 -0.000241 0.002388 -0.000004 -0.001200 10 C 0.001301 -0.045457 0.001636 0.181763 -0.024334 -0.056177 11 C -0.000051 0.004503 0.000999 -0.110060 -0.003222 0.005038 12 C -0.000051 -0.110088 -0.003228 0.004515 0.000997 -0.000473 13 C 0.001297 0.181807 -0.024339 -0.045481 0.001637 0.006141 14 H 0.000035 0.003077 -0.000031 -0.040426 -0.001049 -0.000214 15 H 0.000000 0.000058 -0.000003 0.001453 0.000060 -0.000021 16 H 0.000000 0.001453 0.000060 0.000058 -0.000003 0.000002 17 H 0.000035 -0.040434 -0.001047 0.003078 -0.000031 -0.000083 18 C 0.000620 0.004591 -0.000094 -0.103920 0.002600 -0.009165 19 H -0.000212 0.000781 -0.000004 -0.002873 0.000015 0.003572 20 H 0.000007 -0.000262 0.000002 0.004046 -0.000029 -0.000094 21 C 0.000623 -0.103938 0.002601 0.004568 -0.000094 0.002225 22 H -0.000207 -0.002872 0.000015 0.000784 -0.000004 -0.000347 23 H 0.000007 0.004045 -0.000029 -0.000262 0.000002 0.000009 7 8 9 10 11 12 1 O 0.180031 -0.046882 -0.046881 0.001301 -0.000051 -0.000051 2 C 0.088471 0.002387 -0.084170 -0.045457 0.004503 -0.110088 3 H -0.031160 -0.000004 -0.000241 0.001636 0.000999 -0.003228 4 C -0.060827 -0.084176 0.002388 0.181763 -0.110060 0.004515 5 H 0.002589 -0.000242 -0.000004 -0.024334 -0.003222 0.000997 6 C -0.075523 0.571685 -0.001200 -0.056177 0.005038 -0.000473 7 C 4.445446 -0.001200 0.571712 0.006135 -0.000472 0.005038 8 O -0.001200 8.122142 -0.000002 0.002946 -0.000002 0.000000 9 O 0.571712 -0.000002 8.122101 -0.000017 0.000000 -0.000002 10 C 0.006135 0.002946 -0.000017 5.691605 0.284258 -0.101114 11 C -0.000472 -0.000002 0.000000 0.284258 5.361803 0.484653 12 C 0.005038 0.000000 -0.000002 -0.101114 0.484653 5.361800 13 C -0.056181 -0.000017 0.002938 -0.079744 -0.101120 0.284268 14 H -0.000083 0.002045 0.000000 0.410176 -0.029907 0.002981 15 H 0.000002 0.000000 0.000000 -0.027237 0.404461 -0.033170 16 H -0.000021 0.000000 0.000000 0.002667 -0.033170 0.404461 17 H -0.000214 0.000000 0.002046 -0.000359 0.002981 -0.029907 18 C 0.002222 -0.001747 0.000026 0.248275 -0.114110 0.009041 19 H -0.000346 0.001182 -0.000002 -0.043085 0.004527 -0.000257 20 H 0.000010 -0.000007 0.000000 -0.042243 -0.001544 0.001024 21 C -0.009134 0.000026 -0.001740 -0.063559 0.009054 -0.114083 22 H 0.003560 -0.000002 0.001171 0.003053 -0.000257 0.004526 23 H -0.000094 0.000000 -0.000007 0.003093 0.001022 -0.001541 13 14 15 16 17 18 1 O 0.001297 0.000035 0.000000 0.000000 0.000035 0.000620 2 C 0.181807 0.003077 0.000058 0.001453 -0.040434 0.004591 3 H -0.024339 -0.000031 -0.000003 0.000060 -0.001047 -0.000094 4 C -0.045481 -0.040426 0.001453 0.000058 0.003078 -0.103920 5 H 0.001637 -0.001049 0.000060 -0.000003 -0.000031 0.002600 6 C 0.006141 -0.000214 -0.000021 0.000002 -0.000083 -0.009165 7 C -0.056181 -0.000083 0.000002 -0.000021 -0.000214 0.002222 8 O -0.000017 0.002045 0.000000 0.000000 0.000000 -0.001747 9 O 0.002938 0.000000 0.000000 0.000000 0.002046 0.000026 10 C -0.079744 0.410176 -0.027237 0.002667 -0.000359 0.248275 11 C -0.101120 -0.029907 0.404461 -0.033170 0.002981 -0.114110 12 C 0.284268 0.002981 -0.033170 0.404461 -0.029907 0.009041 13 C 5.691595 -0.000358 0.002667 -0.027236 0.410175 -0.063545 14 H -0.000358 0.427180 -0.001700 -0.000031 0.000005 -0.028632 15 H 0.002667 -0.001700 0.409577 -0.001313 -0.000031 0.000870 16 H -0.027236 -0.000031 -0.001313 0.409575 -0.001700 0.000005 17 H 0.410175 0.000005 -0.000031 -0.001700 0.427182 0.002576 18 C -0.063545 -0.028632 0.000870 0.000005 0.002576 5.508829 19 H 0.003055 -0.001380 -0.000012 0.000001 -0.000038 0.387393 20 H 0.003092 -0.001790 0.000112 -0.000006 -0.000044 0.396516 21 C 0.248271 0.002577 0.000005 0.000869 -0.028632 0.224992 22 H -0.043092 -0.000038 0.000001 -0.000012 -0.001379 -0.040390 23 H -0.042238 -0.000044 -0.000006 0.000112 -0.001792 -0.038655 19 20 21 22 23 1 O -0.000212 0.000007 0.000623 -0.000207 0.000007 2 C 0.000781 -0.000262 -0.103938 -0.002872 0.004045 3 H -0.000004 0.000002 0.002601 0.000015 -0.000029 4 C -0.002873 0.004046 0.004568 0.000784 -0.000262 5 H 0.000015 -0.000029 -0.000094 -0.000004 0.000002 6 C 0.003572 -0.000094 0.002225 -0.000347 0.000009 7 C -0.000346 0.000010 -0.009134 0.003560 -0.000094 8 O 0.001182 -0.000007 0.000026 -0.000002 0.000000 9 O -0.000002 0.000000 -0.001740 0.001171 -0.000007 10 C -0.043085 -0.042243 -0.063559 0.003053 0.003093 11 C 0.004527 -0.001544 0.009054 -0.000257 0.001022 12 C -0.000257 0.001024 -0.114083 0.004526 -0.001541 13 C 0.003055 0.003092 0.248271 -0.043092 -0.042238 14 H -0.001380 -0.001790 0.002577 -0.000038 -0.000044 15 H -0.000012 0.000112 0.000005 0.000001 -0.000006 16 H 0.000001 -0.000006 0.000869 -0.000012 0.000112 17 H -0.000038 -0.000044 -0.028632 -0.001379 -0.001792 18 C 0.387393 0.396516 0.224992 -0.040390 -0.038655 19 H 0.472332 -0.020960 -0.040383 -0.002365 0.001696 20 H -0.020960 0.463863 -0.038657 0.001698 -0.004114 21 C -0.040383 -0.038657 5.508789 0.387405 0.396513 22 H -0.002365 0.001698 0.387405 0.472374 -0.020961 23 H 0.001696 -0.004114 0.396513 -0.020961 0.463856 Mulliken charges: 1 1 O -0.711177 2 C -0.370142 3 H 0.296500 4 C -0.370157 5 H 0.296505 6 C 0.930067 7 C 0.930040 8 O -0.568132 9 O -0.568115 10 C -0.353583 11 C -0.169382 12 C -0.169389 13 C -0.353590 14 H 0.257610 15 H 0.244228 16 H 0.244228 17 H 0.257614 18 C -0.388296 19 H 0.237362 20 H 0.239382 21 C -0.388299 22 H 0.237339 23 H 0.239388 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.711177 2 C -0.073641 4 C -0.073652 6 C 0.930067 7 C 0.930040 8 O -0.568132 9 O -0.568115 10 C -0.095973 11 C 0.074846 12 C 0.074839 13 C -0.095976 18 C 0.088448 21 C 0.088427 APT charges: 1 1 O -0.513892 2 C -0.302219 3 H 0.583614 4 C -0.302218 5 H 0.583616 6 C -0.113875 7 C -0.114232 8 O 0.253004 9 O 0.253259 10 C -0.616894 11 C -0.934525 12 C -0.934554 13 C -0.616766 14 H 0.587094 15 H 0.795503 16 H 0.795484 17 H 0.587047 18 C -0.993200 19 H 0.385180 20 H 0.613213 21 C -0.992934 22 H 0.385070 23 H 0.613226 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.513892 2 C 0.281395 4 C 0.281398 6 C -0.113875 7 C -0.114232 8 O 0.253004 9 O 0.253259 10 C -0.029800 11 C -0.139023 12 C -0.139070 13 C -0.029719 18 C 0.005193 21 C 0.005362 Electronic spatial extent (au): = 1810.3138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.4780 Y= -0.0045 Z= -1.9459 Tot= 5.8134 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.3776 YY= -85.8469 ZZ= -71.8237 XY= -0.0024 XZ= 2.9357 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6948 YY= -5.1642 ZZ= 8.8590 XY= -0.0024 XZ= 2.9357 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0277 YYY= -0.0619 ZZZ= -0.8871 XYY= 25.8500 XXY= 0.0413 XXZ= -11.2163 XZZ= -13.9841 YZZ= 0.0134 YYZ= -5.7872 XYZ= -0.0050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1191.5820 YYYY= -856.8596 ZZZZ= -363.1691 XXXY= 0.0056 XXXZ= 0.9642 YYYX= 0.1028 YYYZ= 0.0344 ZZZX= 15.1169 ZZZY= 0.0098 XXYY= -362.5784 XXZZ= -246.0407 YYZZ= -180.7150 XXYZ= 0.0175 YYXZ= 4.1752 ZZXY= 0.0390 N-N= 8.387027203346D+02 E-N=-3.094687478967D+03 KE= 6.046347294117D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 73.509 0.022 102.472 -5.952 -0.008 63.184 This type of calculation cannot be archived. MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 9 minutes 13.0 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 14:18:00 2015.