Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3796. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jo1213\computational\The Diels Alder Cycloaddition\iii \endo\JOH_endo_IRC_50_steps.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,recorrect=never,calcall) hf/3-21g geom=con nectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=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=1,131=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=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 2.00253 0.00035 0.35206 C 0.34527 0.68502 -1.08571 H -0.05912 1.325 -1.8349 C 0.34532 -0.68518 -1.08536 H -0.05862 -1.3254 -1.8346 C 1.45603 -1.14669 -0.22156 C 1.45557 1.14716 -0.2219 O 1.86932 -2.23964 0.01273 O 1.86856 2.24025 0.01226 C -1.25454 1.36011 0.31605 C -0.81758 0.69802 1.43391 C -0.8171 -0.69814 1.43377 C -1.25334 -1.36028 0.31558 H -1.09409 2.41926 0.23863 H -0.27343 1.22614 2.19193 H -0.27268 -1.22605 2.19173 H -1.09233 -2.41935 0.23817 C -2.3781 0.77966 -0.52302 H -2.34121 1.1688 -1.5316 H -3.30842 1.12841 -0.08705 C -2.37746 -0.78052 -0.52328 H -2.34021 -1.16927 -1.532 H -3.30747 -1.1302 -0.08743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.002526 0.000349 0.352057 2 6 0 0.345270 0.685021 -1.085708 3 1 0 -0.059118 1.324995 -1.834898 4 6 0 0.345316 -0.685181 -1.085359 5 1 0 -0.058620 -1.325397 -1.834604 6 6 0 1.456031 -1.146686 -0.221564 7 6 0 1.455565 1.147163 -0.221898 8 8 0 1.869318 -2.239638 0.012725 9 8 0 1.868556 2.240250 0.012257 10 6 0 -1.254544 1.360114 0.316052 11 6 0 -0.817575 0.698023 1.433909 12 6 0 -0.817102 -0.698144 1.433766 13 6 0 -1.253342 -1.360284 0.315579 14 1 0 -1.094086 2.419256 0.238634 15 1 0 -0.273429 1.226136 2.191925 16 1 0 -0.272684 -1.226051 2.191730 17 1 0 -1.092334 -2.419350 0.238167 18 6 0 -2.378099 0.779656 -0.523024 19 1 0 -2.341210 1.168802 -1.531597 20 1 0 -3.308418 1.128407 -0.087050 21 6 0 -2.377455 -0.780518 -0.523284 22 1 0 -2.340212 -1.169274 -1.531998 23 1 0 -3.307475 -1.130197 -0.087434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.298356 0.000000 3 H 3.284484 1.065073 0.000000 4 C 2.298360 1.370203 2.183159 0.000000 5 H 3.284420 2.183061 2.650392 1.065087 0.000000 6 C 1.394054 2.309911 3.317790 1.480815 2.219910 7 C 1.394193 1.480708 2.219832 2.309914 3.317699 8 O 2.269456 3.476048 4.454119 2.438176 2.822305 9 O 2.269487 2.438168 2.822339 3.476085 4.454070 10 C 3.529697 2.231611 2.461069 2.950718 3.642461 11 C 3.100020 2.775040 3.413715 3.100368 3.918344 12 C 3.099724 3.100324 3.918137 2.774414 3.413354 13 C 3.528927 2.949990 3.641627 2.230269 2.460053 14 H 3.931028 2.614038 2.562831 3.669109 4.403740 15 H 3.172954 3.379123 4.033734 3.844030 4.771729 16 H 3.172543 3.843912 4.771496 3.378428 4.033244 17 H 3.930149 3.668307 4.402869 2.612643 2.561577 18 C 4.534640 2.782500 2.719574 3.143081 3.395802 19 H 4.876626 2.765870 2.307451 3.294512 3.394563 20 H 5.447151 3.813574 3.694804 4.199464 4.431285 21 C 4.534337 3.142827 3.395321 2.781817 2.719090 22 H 4.876173 3.293843 3.393600 2.765122 2.306861 23 H 5.446778 4.199299 4.430962 3.812712 3.694017 6 7 8 9 10 6 C 0.000000 7 C 2.293849 0.000000 8 O 1.191739 3.420038 0.000000 9 O 3.419969 1.191734 4.479888 0.000000 10 C 3.730991 2.771179 4.775849 3.258940 0.000000 11 C 3.363455 2.847910 4.227175 3.408059 1.370734 12 C 2.847533 3.363243 3.407699 4.227010 2.382660 13 C 2.770352 3.730194 3.258218 4.775154 2.720398 14 H 4.408040 2.886352 5.526127 2.976666 1.074022 15 H 3.800822 2.970219 4.620808 3.219858 2.121188 16 H 2.969637 3.800604 3.219253 4.620634 3.342225 17 H 2.885341 4.407206 2.975651 5.525376 3.783745 18 C 4.301421 3.862993 5.238674 4.522603 1.517680 19 H 4.636455 4.016376 5.633022 4.610164 2.152033 20 H 5.281489 4.765929 6.177591 5.295954 2.105844 21 C 3.862737 4.301027 4.522324 5.238364 2.558851 22 H 4.016119 4.635749 4.609988 5.632345 3.315384 23 H 4.765422 5.281193 5.295287 6.177471 3.252533 11 12 13 14 15 11 C 0.000000 12 C 1.396168 0.000000 13 C 2.382684 1.370795 0.000000 14 H 2.113713 3.350111 3.783676 0.000000 15 H 1.072188 2.138514 3.342226 2.431534 0.000000 16 H 2.138518 1.072187 2.121238 4.216342 2.452187 17 H 3.350121 2.113708 1.074029 4.838606 4.216319 18 C 2.504293 2.906825 2.558842 2.217453 3.464091 19 H 3.367094 3.821227 3.315387 2.500534 4.259533 20 H 2.950059 3.443230 3.252542 2.583724 3.796636 21 C 2.906874 2.504303 1.517712 3.530738 3.978184 22 H 3.821234 3.367134 2.152049 4.191124 4.886429 23 H 3.443323 2.950030 2.105901 4.195715 4.466903 16 17 18 19 20 16 H 0.000000 17 H 2.431501 0.000000 18 C 3.978130 3.530757 0.000000 19 H 4.886439 4.191252 1.081673 0.000000 20 H 4.466765 4.195638 1.084986 1.738919 0.000000 21 C 3.464082 2.217457 1.560174 2.194962 2.168176 22 H 4.259583 2.500675 2.194948 2.338077 2.881777 23 H 3.796542 2.583559 2.168183 2.881783 2.258604 21 22 23 21 C 0.000000 22 H 1.081676 0.000000 23 H 1.084978 1.738933 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2366270 0.8949696 0.6725068 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 824.6818835901 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 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) = -605.610368177 A.U. after 16 cycles NFock= 16 Conv=0.44D-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= 8.50D-02 6.32D-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= 3.72D-03 2.11D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.16D-04 2.41D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-06 2.56D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.61D-08 1.98D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.59D-10 1.90D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 9.23D-13 1.34D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.78D-15 8.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.52169 -20.46632 -20.46587 -11.35040 -11.34947 Alpha occ. eigenvalues -- -11.22472 -11.22392 -11.22312 -11.22287 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19452 -1.50186 -1.43502 Alpha occ. eigenvalues -- -1.38486 -1.18287 -1.11698 -1.05029 -1.04825 Alpha occ. eigenvalues -- -0.94032 -0.88085 -0.85108 -0.83643 -0.79764 Alpha occ. eigenvalues -- -0.73421 -0.69779 -0.69369 -0.68645 -0.65462 Alpha occ. eigenvalues -- -0.65387 -0.63350 -0.61813 -0.61791 -0.60770 Alpha occ. eigenvalues -- -0.57951 -0.57133 -0.55916 -0.53480 -0.51228 Alpha occ. eigenvalues -- -0.50145 -0.48348 -0.46607 -0.45949 -0.43660 Alpha occ. eigenvalues -- -0.36231 -0.32443 Alpha virt. eigenvalues -- 0.07337 0.09471 0.18752 0.22031 0.23632 Alpha virt. eigenvalues -- 0.26849 0.27710 0.28221 0.31403 0.32338 Alpha virt. eigenvalues -- 0.32821 0.32987 0.36296 0.36592 0.36869 Alpha virt. eigenvalues -- 0.38870 0.41148 0.41333 0.42257 0.45865 Alpha virt. eigenvalues -- 0.47901 0.48368 0.56226 0.57576 0.64967 Alpha virt. eigenvalues -- 0.66601 0.68662 0.70561 0.84615 0.86099 Alpha virt. eigenvalues -- 0.87236 0.92484 0.93679 0.94053 0.96625 Alpha virt. eigenvalues -- 0.96727 0.99866 1.00622 1.02603 1.03192 Alpha virt. eigenvalues -- 1.05229 1.09011 1.09030 1.10978 1.13459 Alpha virt. eigenvalues -- 1.15772 1.16327 1.17332 1.20259 1.23270 Alpha virt. eigenvalues -- 1.27395 1.27415 1.27708 1.29190 1.30510 Alpha virt. eigenvalues -- 1.31568 1.34019 1.35602 1.36656 1.38069 Alpha virt. eigenvalues -- 1.39621 1.41431 1.45459 1.49112 1.52614 Alpha virt. eigenvalues -- 1.59569 1.62064 1.69682 1.73428 1.77575 Alpha virt. eigenvalues -- 1.83151 1.87391 1.91084 1.91430 1.94424 Alpha virt. eigenvalues -- 1.94517 1.99511 2.03819 2.04684 2.09433 Alpha virt. eigenvalues -- 2.14133 2.16332 2.42468 2.46507 2.52187 Alpha virt. eigenvalues -- 2.61845 3.24360 3.57052 3.76553 3.94606 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.630485 -0.106645 0.001388 -0.106667 0.001387 0.189937 2 C -0.106645 6.011146 0.388046 0.177656 -0.024393 -0.071508 3 H 0.001388 0.388046 0.374431 -0.024384 -0.000081 0.002091 4 C -0.106667 0.177656 -0.024384 6.011512 0.388039 0.140771 5 H 0.001387 -0.024393 -0.000081 0.388039 0.374436 -0.022223 6 C 0.189937 -0.071508 0.002091 0.140771 -0.022223 4.384234 7 C 0.189919 0.140813 -0.022236 -0.071523 0.002091 -0.082749 8 O -0.045231 0.003746 -0.000002 -0.083332 -0.000964 0.576621 9 O -0.045230 -0.083326 -0.000966 0.003746 -0.000002 -0.001265 10 C -0.000998 0.047464 -0.009040 -0.020812 0.000754 0.001840 11 C 0.002768 -0.016610 0.000213 -0.030390 0.000050 0.002645 12 C 0.002782 -0.030429 0.000050 -0.016700 0.000214 -0.021896 13 C -0.001001 -0.020895 0.000754 0.047407 -0.009089 -0.016371 14 H 0.000036 -0.011937 -0.000102 0.000591 -0.000007 -0.000045 15 H -0.000207 0.000985 -0.000006 -0.000164 0.000000 0.000058 16 H -0.000208 -0.000164 0.000000 0.000985 -0.000006 0.000660 17 H 0.000036 0.000595 -0.000008 -0.011984 -0.000103 0.001458 18 C -0.000012 -0.031899 -0.001198 -0.005427 -0.000225 -0.000004 19 H 0.000000 -0.003351 0.002413 0.001096 -0.000145 0.000000 20 H 0.000000 0.001582 0.000018 0.000032 0.000008 0.000002 21 C -0.000012 -0.005446 -0.000225 -0.031995 -0.001206 0.000392 22 H 0.000000 0.001098 -0.000145 -0.003357 0.002419 0.000055 23 H 0.000000 0.000032 0.000008 0.001585 0.000019 -0.000021 7 8 9 10 11 12 1 O 0.189919 -0.045231 -0.045230 -0.000998 0.002768 0.002782 2 C 0.140813 0.003746 -0.083326 0.047464 -0.016610 -0.030429 3 H -0.022236 -0.000002 -0.000966 -0.009040 0.000213 0.000050 4 C -0.071523 -0.083332 0.003746 -0.020812 -0.030390 -0.016700 5 H 0.002091 -0.000964 -0.000002 0.000754 0.000050 0.000214 6 C -0.082749 0.576621 -0.001265 0.001840 0.002645 -0.021896 7 C 4.384257 -0.001264 0.576648 -0.016283 -0.021864 0.002640 8 O -0.001264 8.142074 -0.000001 0.000004 0.000119 -0.001948 9 O 0.576648 -0.000001 8.142060 -0.001872 -0.001945 0.000119 10 C -0.016283 0.000004 -0.001872 5.483013 0.439898 -0.108409 11 C -0.021864 0.000119 -0.001945 0.439898 5.308944 0.407302 12 C 0.002640 -0.001948 0.000119 -0.108409 0.407302 5.308973 13 C 0.001845 -0.001871 0.000004 -0.041158 -0.108423 0.439826 14 H 0.001454 0.000000 0.002102 0.395524 -0.037537 0.003347 15 H 0.000658 0.000000 0.000294 -0.035670 0.401367 -0.032206 16 H 0.000058 0.000295 0.000000 0.002504 -0.032207 0.401367 17 H -0.000045 0.002110 0.000000 0.000054 0.003349 -0.037540 18 C 0.000388 0.000000 0.000014 0.266996 -0.103337 0.010140 19 H 0.000054 0.000000 0.000001 -0.046015 0.003979 -0.000346 20 H -0.000021 0.000000 0.000000 -0.051858 -0.001001 0.000042 21 C -0.000004 0.000014 0.000000 -0.062003 0.010147 -0.103334 22 H 0.000000 0.000001 0.000000 0.002998 -0.000346 0.003982 23 H 0.000002 0.000000 0.000000 0.003449 0.000042 -0.001001 13 14 15 16 17 18 1 O -0.001001 0.000036 -0.000207 -0.000208 0.000036 -0.000012 2 C -0.020895 -0.011937 0.000985 -0.000164 0.000595 -0.031899 3 H 0.000754 -0.000102 -0.000006 0.000000 -0.000008 -0.001198 4 C 0.047407 0.000591 -0.000164 0.000985 -0.011984 -0.005427 5 H -0.009089 -0.000007 0.000000 -0.000006 -0.000103 -0.000225 6 C -0.016371 -0.000045 0.000058 0.000660 0.001458 -0.000004 7 C 0.001845 0.001454 0.000658 0.000058 -0.000045 0.000388 8 O -0.001871 0.000000 0.000000 0.000295 0.002110 0.000000 9 O 0.000004 0.002102 0.000294 0.000000 0.000000 0.000014 10 C -0.041158 0.395524 -0.035670 0.002504 0.000054 0.266996 11 C -0.108423 -0.037537 0.401367 -0.032207 0.003349 -0.103337 12 C 0.439826 0.003347 -0.032206 0.401367 -0.037540 0.010140 13 C 5.483730 0.000054 0.002503 -0.035673 0.395515 -0.062010 14 H 0.000054 0.412462 -0.001859 -0.000031 0.000001 -0.031457 15 H 0.002503 -0.001859 0.395685 -0.001394 -0.000031 0.001770 16 H -0.035673 -0.000031 -0.001394 0.395681 -0.001859 0.000025 17 H 0.395515 0.000001 -0.000031 -0.001859 0.412484 0.002133 18 C -0.062010 -0.031457 0.001770 0.000025 0.002133 5.441425 19 H 0.002998 -0.000994 -0.000021 0.000001 -0.000045 0.387063 20 H 0.003449 -0.001019 -0.000041 -0.000005 -0.000017 0.396784 21 C 0.266986 0.002133 0.000025 0.001771 -0.031455 0.231159 22 H -0.046029 -0.000045 0.000001 -0.000021 -0.000991 -0.037074 23 H -0.051840 -0.000017 -0.000005 -0.000041 -0.001021 -0.042558 19 20 21 22 23 1 O 0.000000 0.000000 -0.000012 0.000000 0.000000 2 C -0.003351 0.001582 -0.005446 0.001098 0.000032 3 H 0.002413 0.000018 -0.000225 -0.000145 0.000008 4 C 0.001096 0.000032 -0.031995 -0.003357 0.001585 5 H -0.000145 0.000008 -0.001206 0.002419 0.000019 6 C 0.000000 0.000002 0.000392 0.000055 -0.000021 7 C 0.000054 -0.000021 -0.000004 0.000000 0.000002 8 O 0.000000 0.000000 0.000014 0.000001 0.000000 9 O 0.000001 0.000000 0.000000 0.000000 0.000000 10 C -0.046015 -0.051858 -0.062003 0.002998 0.003449 11 C 0.003979 -0.001001 0.010147 -0.000346 0.000042 12 C -0.000346 0.000042 -0.103334 0.003982 -0.001001 13 C 0.002998 0.003449 0.266986 -0.046029 -0.051840 14 H -0.000994 -0.001019 0.002133 -0.000045 -0.000017 15 H -0.000021 -0.000041 0.000025 0.000001 -0.000005 16 H 0.000001 -0.000005 0.001771 -0.000021 -0.000041 17 H -0.000045 -0.000017 -0.031455 -0.000991 -0.001021 18 C 0.387063 0.396784 0.231159 -0.037074 -0.042558 19 H 0.495905 -0.026087 -0.037065 -0.004338 0.002062 20 H -0.026087 0.473372 -0.042563 0.002063 -0.005571 21 C -0.037065 -0.042563 5.441373 0.387067 0.396800 22 H -0.004338 0.002063 0.387067 0.495946 -0.026087 23 H 0.002062 -0.005571 0.396800 -0.026087 0.473343 Mulliken charges: 1 1 O -0.712527 2 C -0.366561 3 H 0.288982 4 C -0.366685 5 H 0.289030 6 C 0.915321 7 C 0.915162 8 O -0.590371 9 O -0.590380 10 C -0.250381 11 C -0.227165 12 C -0.226974 13 C -0.250712 14 H 0.267346 15 H 0.268256 16 H 0.268262 17 H 0.267364 18 C -0.422695 19 H 0.222836 20 H 0.250828 21 C -0.422559 22 H 0.222806 23 H 0.250820 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.712527 2 C -0.077580 4 C -0.077656 6 C 0.915321 7 C 0.915162 8 O -0.590371 9 O -0.590380 10 C 0.016965 11 C 0.041092 12 C 0.041288 13 C 0.016652 18 C 0.050968 21 C 0.051067 APT charges: 1 1 O -0.531626 2 C -0.508494 3 H 0.605509 4 C -0.508378 5 H 0.605561 6 C -0.145776 7 C -0.145945 8 O 0.252468 9 O 0.252559 10 C -0.355967 11 C -0.499369 12 C -0.499161 13 C -0.356158 14 H 0.565947 15 H 0.553475 16 H 0.553447 17 H 0.565834 18 C -1.287548 19 H 0.453159 20 H 0.632354 21 C -1.287320 22 H 0.453069 23 H 0.632363 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.531626 2 C 0.097015 4 C 0.097184 6 C -0.145776 7 C -0.145945 8 O 0.252468 9 O 0.252559 10 C 0.209979 11 C 0.054105 12 C 0.054286 13 C 0.209676 18 C -0.202035 21 C -0.201889 Electronic spatial extent (au): = 1863.6075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3211 Y= -0.0014 Z= -2.2650 Tot= 6.7147 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1159 YY= -85.0854 ZZ= -71.4843 XY= -0.0029 XZ= -0.4983 YZ= 0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5541 YY= -4.5235 ZZ= 9.0776 XY= -0.0029 XZ= -0.4983 YZ= 0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1295 YYY= -0.0107 ZZZ= 0.4078 XYY= -31.8159 XXY= 0.0104 XXZ= -12.6539 XZZ= 9.4476 YZZ= 0.0016 YYZ= -2.8812 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.7288 YYYY= -860.8756 ZZZZ= -368.3752 XXXY= 0.0216 XXXZ= -4.7115 YYYX= -0.0325 YYYZ= 0.0166 ZZZX= 24.6940 ZZZY= -0.0001 XXYY= -394.5665 XXZZ= -276.8426 YYZZ= -179.7769 XXYZ= 0.0025 YYXZ= 2.3151 ZZXY= -0.0063 N-N= 8.246818835901D+02 E-N=-3.066515293182D+03 KE= 6.044486913736D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.090 -0.004 119.004 -0.671 -0.009 88.445 Calling FoFJK, ICntrl= 100127 FMM=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 0.000008299 0.000020992 -0.000008365 2 6 -0.000034055 -0.000000064 0.000017386 3 1 0.000001221 -0.000003035 -0.000005386 4 6 0.000023155 0.000026326 -0.000018642 5 1 0.000007388 -0.000002343 -0.000000573 6 6 -0.000012511 -0.000012366 -0.000004990 7 6 0.000016172 -0.000012707 0.000013218 8 8 -0.000002466 0.000005587 0.000003836 9 8 -0.000007019 -0.000001584 0.000001103 10 6 0.000038493 -0.000020464 -0.000023731 11 6 -0.000007338 0.000015118 0.000004284 12 6 -0.000011729 -0.000019249 -0.000006787 13 6 -0.000003035 0.000000917 0.000019818 14 1 -0.000001785 0.000000193 0.000002327 15 1 -0.000000151 -0.000001242 0.000000745 16 1 0.000001418 0.000000770 -0.000000015 17 1 -0.000006177 0.000000382 0.000001967 18 6 -0.000006965 0.000003094 -0.000000781 19 1 -0.000000599 0.000001562 0.000000446 20 1 0.000001281 -0.000001923 0.000000516 21 6 -0.000000128 -0.000000541 0.000000374 22 1 -0.000004887 -0.000001457 0.000000788 23 1 0.000001416 0.000002033 0.000002463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038493 RMS 0.000011189 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 0.2757 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 1.923468 0.000333 0.339137 2 6 0 0.253023 0.690868 -1.083940 3 1 0 -0.126646 1.322954 -1.854306 4 6 0 0.253058 -0.691064 -1.083578 5 1 0 -0.126135 -1.323381 -1.854013 6 6 0 1.376106 -1.147324 -0.232775 7 6 0 1.375636 1.147772 -0.233113 8 8 0 1.791543 -2.239786 0.001237 9 8 0 1.790782 2.240369 0.000768 10 6 0 -1.319745 1.355041 0.290354 11 6 0 -0.895519 0.693076 1.424897 12 6 0 -0.895048 -0.693228 1.424752 13 6 0 -1.318533 -1.355230 0.289868 14 1 0 -1.166935 2.416036 0.221232 15 1 0 -0.362997 1.225958 2.187882 16 1 0 -0.362251 -1.225913 2.187681 17 1 0 -1.165211 -2.416162 0.220780 18 6 0 -2.457322 0.779500 -0.534728 19 1 0 -2.426398 1.168258 -1.543570 20 1 0 -3.383283 1.129770 -0.090963 21 6 0 -2.456680 -0.780394 -0.534989 22 1 0 -2.425404 -1.168763 -1.543974 23 1 0 -3.382337 -1.131591 -0.091346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.300516 0.000000 3 H 3.280775 1.066370 0.000000 4 C 2.300525 1.381933 2.189627 0.000000 5 H 3.280701 2.189515 2.646335 1.066388 0.000000 6 C 1.394205 2.316193 3.315102 1.480970 2.217236 7 C 1.394348 1.480854 2.217163 2.316202 3.315001 8 O 2.269299 3.483302 4.451473 2.437683 2.821213 9 O 2.269331 2.437672 2.821255 3.483347 4.451416 10 C 3.515117 2.191669 2.454401 2.923688 3.632762 11 C 3.099267 2.759242 3.426526 3.086668 3.925469 12 C 3.098971 3.086637 3.925259 2.758599 3.426167 13 C 3.514335 2.922953 3.631907 2.190290 2.453376 14 H 3.924297 2.587655 2.566104 3.656909 4.401494 15 H 3.185582 3.372035 4.050253 3.841477 4.784574 16 H 3.185170 3.841369 4.784339 3.371321 4.049759 17 H 3.923442 3.656135 4.400636 2.586272 2.564882 18 C 4.534541 2.766850 2.732888 3.132085 3.405445 19 H 4.881595 2.760156 2.325801 3.293655 3.405269 20 H 5.442630 3.794912 3.708421 4.186132 4.442444 21 C 4.534239 3.131845 3.404957 2.766155 2.732417 22 H 4.881145 3.292998 3.404299 2.759406 2.325225 23 H 5.442255 4.185982 4.442111 3.794033 3.707645 6 7 8 9 10 6 C 0.000000 7 C 2.295097 0.000000 8 O 1.191983 3.421031 0.000000 9 O 3.420960 1.191979 4.480156 0.000000 10 C 3.715254 2.753554 4.763034 3.247006 0.000000 11 C 3.360838 2.848489 4.224783 3.411520 1.380345 12 C 2.848111 3.360626 3.411159 4.224619 2.379629 13 C 2.752718 3.714441 3.246278 4.762326 2.710271 14 H 4.401217 2.877428 5.520659 2.971120 1.074169 15 H 3.810056 2.981639 4.629778 3.232840 2.129000 16 H 2.981052 3.809839 3.232230 4.629606 3.343347 17 H 2.876448 4.400404 2.970135 5.519926 3.775009 18 C 4.301046 3.862404 5.239867 4.524078 1.518581 19 H 4.641028 4.021590 5.638460 4.617252 2.150081 20 H 5.277978 4.761076 6.175859 5.292711 2.110530 21 C 3.862152 4.300651 4.523800 5.239559 2.556148 22 H 4.021340 4.640323 4.617078 5.637786 3.310110 23 H 4.760570 5.277680 5.292042 6.175740 3.253201 11 12 13 14 15 11 C 0.000000 12 C 1.386305 0.000000 13 C 2.379662 1.380415 0.000000 14 H 2.119213 3.345132 3.774935 0.000000 15 H 1.072236 2.132774 3.343357 2.435223 0.000000 16 H 2.132777 1.072235 2.129059 4.216424 2.451871 17 H 3.345145 2.119206 1.074178 4.832198 4.216406 18 C 2.507355 2.906749 2.556144 2.216940 3.463831 19 H 3.373601 3.823755 3.310114 2.501544 4.264351 20 H 2.945759 3.436863 3.253222 2.581500 3.784773 21 C 2.906800 2.507364 1.518619 3.528806 3.977811 22 H 3.823766 3.373641 2.150095 4.189329 4.890292 23 H 3.436956 2.945730 2.110599 4.194206 4.457503 16 17 18 19 20 16 H 0.000000 17 H 2.435188 0.000000 18 C 3.977753 3.528824 0.000000 19 H 4.890296 4.189462 1.081596 0.000000 20 H 4.457364 4.194122 1.084906 1.739879 0.000000 21 C 3.463820 2.216938 1.559894 2.194402 2.168981 22 H 4.264401 2.501689 2.194385 2.337021 2.883059 23 H 3.784678 2.581317 2.168988 2.883068 2.261361 21 22 23 21 C 0.000000 22 H 1.081600 0.000000 23 H 1.084896 1.739894 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2393081 0.8975518 0.6736935 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 825.3443144290 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\endo\JOH_endo_IRC_50_steps.chk" B after Tr= -0.148593 -0.000028 -0.021530 Rot= 1.000000 0.000000 0.000024 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) = -605.611022654 A.U. after 13 cycles NFock= 13 Conv=0.94D-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 6.64D-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= 3.76D-03 2.14D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.16D-04 2.48D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.58D-06 2.70D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.82D-08 2.23D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.83D-10 1.94D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.05D-12 1.25D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.43D-15 9.64D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.000145338 0.000020675 -0.000772197 2 6 -0.005590262 0.003427457 0.004866370 3 1 0.000573861 -0.000355036 -0.000048049 4 6 -0.005536722 -0.003404375 0.004834557 5 1 0.000580485 0.000350339 -0.000042713 6 6 -0.000284198 -0.000253946 0.000074873 7 6 -0.000256264 0.000229041 0.000092019 8 8 0.000360717 0.000009548 -0.000048802 9 8 0.000356139 -0.000005517 -0.000051708 10 6 0.005227344 -0.001769420 -0.006110165 11 6 0.000476380 -0.002106898 0.001340620 12 6 0.000471091 0.002102390 0.001328726 13 6 0.005189627 0.001753929 -0.006071518 14 1 0.000099985 -0.000109944 -0.000131006 15 1 -0.000430164 -0.000024207 0.000213889 16 1 -0.000428538 0.000023390 0.000212947 17 1 0.000094578 0.000110715 -0.000130811 18 6 -0.000317979 -0.000005297 0.000027461 19 1 -0.000181626 -0.000011944 0.000000270 20 1 0.000119053 0.000027196 0.000192024 21 6 -0.000311398 0.000006992 0.000028703 22 1 -0.000186017 0.000011984 0.000000552 23 1 0.000119247 -0.000027073 0.000193960 ------------------------------------------------------------------- Cartesian Forces: Max 0.006110165 RMS 0.002024551 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 = 0.000007912 at pt 43 Maximum DWI gradient std dev = 0.041361302 at pt 40 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27566 NET REACTION COORDINATE UP TO THIS POINT = 0.27566 # 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 1.923224 0.000353 0.337688 2 6 0 0.239541 0.697862 -1.071196 3 1 0 -0.113173 1.319971 -1.863512 4 6 0 0.239676 -0.698020 -1.070916 5 1 0 -0.112576 -1.320405 -1.863235 6 6 0 1.375332 -1.147897 -0.232759 7 6 0 1.374886 1.148335 -0.233063 8 8 0 1.792313 -2.239898 0.001250 9 8 0 1.791550 2.240492 0.000776 10 6 0 -1.306651 1.350362 0.275629 11 6 0 -0.894516 0.687923 1.427800 12 6 0 -0.894060 -0.688094 1.427661 13 6 0 -1.305550 -1.350594 0.275230 14 1 0 -1.163819 2.413586 0.216868 15 1 0 -0.374842 1.226101 2.195842 16 1 0 -0.374089 -1.226079 2.195637 17 1 0 -1.162252 -2.413763 0.216502 18 6 0 -2.458173 0.779410 -0.534782 19 1 0 -2.432188 1.167523 -1.543946 20 1 0 -3.380299 1.131172 -0.084597 21 6 0 -2.457547 -0.780304 -0.535026 22 1 0 -2.431226 -1.168060 -1.544322 23 1 0 -3.379395 -1.132946 -0.084976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.303532 0.000000 3 H 3.276215 1.067329 0.000000 4 C 2.303524 1.395882 2.196588 0.000000 5 H 3.276117 2.196523 2.640376 1.067340 0.000000 6 C 1.394300 2.323752 3.311401 1.481422 2.214064 7 C 1.394379 1.481351 2.214078 2.323730 3.311295 8 O 2.269152 3.491658 4.447570 2.436722 2.819641 9 O 2.269156 2.436712 2.819733 3.491659 4.447496 10 C 3.501210 2.151837 2.449742 2.898306 3.624025 11 C 3.098509 2.744297 3.441324 3.074216 3.933919 12 C 3.098240 3.074120 3.933692 2.743782 3.441007 13 C 3.500563 2.897644 3.623244 2.150740 2.448904 14 H 3.920220 2.563637 2.574457 3.648325 4.401662 15 H 3.199422 3.366013 4.068862 3.840778 4.798915 16 H 3.199025 3.840611 4.798660 3.365400 4.068381 17 H 3.919541 3.647657 4.400885 2.562541 2.573433 18 C 4.534840 2.751736 2.748955 3.122279 3.416993 19 H 4.885943 2.753581 2.345888 3.292850 3.416479 20 H 5.439158 3.776821 3.724822 4.174085 4.455536 21 C 4.534557 3.121976 3.416448 2.751174 2.748589 22 H 4.885528 3.292189 3.415487 2.752956 2.345432 23 H 5.438822 4.173869 4.455132 3.776097 3.724172 6 7 8 9 10 6 C 0.000000 7 C 2.296232 0.000000 8 O 1.192099 3.421881 0.000000 9 O 3.421835 1.192098 4.480390 0.000000 10 C 3.700377 2.736827 4.750667 3.235231 0.000000 11 C 3.358556 2.849672 4.222112 3.414940 1.391466 12 C 2.849307 3.358361 3.414578 4.221980 2.377544 13 C 2.736104 3.699695 3.234607 4.750079 2.700957 14 H 4.397000 2.871989 5.517257 2.968309 1.074383 15 H 3.820612 2.994524 4.639606 3.246622 2.137972 16 H 2.993942 3.820384 3.245991 4.639453 3.345767 17 H 2.871164 4.396330 2.967494 5.516663 3.767358 18 C 4.301336 3.862574 5.241200 4.525674 1.519459 19 H 4.645168 4.026486 5.643098 4.623569 2.147351 20 H 5.275617 4.757533 6.174739 5.290171 2.116087 21 C 3.862311 4.300973 4.525408 5.240908 2.553716 22 H 4.026225 4.644520 4.623409 5.642463 3.304443 23 H 4.757046 5.275354 5.289551 6.174634 3.254708 11 12 13 14 15 11 C 0.000000 12 C 1.376017 0.000000 13 C 2.377586 1.391519 0.000000 14 H 2.125275 3.340540 3.767300 0.000000 15 H 1.072188 2.126931 3.345792 2.439046 0.000000 16 H 2.126928 1.072187 2.138009 4.217389 2.452181 17 H 3.340566 2.125269 1.074389 4.827349 4.217394 18 C 2.510999 2.907094 2.553738 2.216046 3.463540 19 H 3.380196 3.826173 3.304486 2.502378 4.268737 20 H 2.943286 3.431915 3.254723 2.578421 3.773882 21 C 2.907136 2.511002 1.519488 3.527040 3.977557 22 H 3.826180 3.380226 2.147379 4.187636 4.893828 23 H 3.432008 2.943273 2.116118 4.192586 4.449109 16 17 18 19 20 16 H 0.000000 17 H 2.439010 0.000000 18 C 3.977509 3.527065 0.000000 19 H 4.893831 4.187782 1.081536 0.000000 20 H 4.448977 4.192488 1.084768 1.740672 0.000000 21 C 3.463529 2.216026 1.559714 2.193762 2.169816 22 H 4.268779 2.502513 2.193749 2.335583 2.884095 23 H 3.773822 2.578198 2.169811 2.884086 2.264118 21 22 23 21 C 0.000000 22 H 1.081539 0.000000 23 H 1.084761 1.740675 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2415745 0.8998247 0.6747199 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 825.8799841733 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= 2.98D-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\endo\JOH_endo_IRC_50_steps.chk" B after Tr= 0.000036 -0.000001 0.000020 Rot= 1.000000 0.000000 0.000039 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) = -605.613191529 A.U. after 13 cycles NFock= 13 Conv=0.91D-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 6.76D-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= 3.80D-03 2.14D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.16D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.64D-06 2.79D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.03D-08 2.45D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.04D-10 1.90D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.16D-12 1.32D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.02D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-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 -0.000234453 0.000003865 -0.001747642 2 6 -0.012185282 0.006875297 0.010954328 3 1 0.001150773 -0.000522439 -0.000360796 4 6 -0.012169021 -0.006870038 0.010940861 5 1 0.001151168 0.000523310 -0.000362589 6 6 -0.000560824 -0.000527196 0.000143300 7 6 -0.000561048 0.000529852 0.000149952 8 8 0.000858782 -0.000047234 -0.000032227 9 8 0.000859129 0.000052943 -0.000033629 10 6 0.011572313 -0.004000321 -0.013246491 11 6 0.001002451 -0.004343459 0.002713913 12 6 0.000994889 0.004336628 0.002717573 13 6 0.011545678 0.003992876 -0.013228137 14 1 0.000203001 -0.000228514 -0.000302365 15 1 -0.000949612 -0.000013017 0.000545103 16 1 -0.000949823 0.000011777 0.000545505 17 1 0.000198436 0.000227602 -0.000299562 18 6 -0.000767525 -0.000065773 0.000022723 19 1 -0.000424313 -0.000051324 -0.000025447 20 1 0.000233939 0.000100468 0.000451450 21 6 -0.000776144 0.000063755 0.000027578 22 1 -0.000424815 0.000050371 -0.000024734 23 1 0.000232303 -0.000099431 0.000451335 ------------------------------------------------------------------- Cartesian Forces: Max 0.013246491 RMS 0.004421489 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 = 0.000005757 at pt 69 Maximum DWI gradient std dev = 0.018377625 at pt 11 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27561 NET REACTION COORDINATE UP TO THIS POINT = 0.55127 # 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 1.923075 0.000355 0.336218 2 6 0 0.226064 0.705188 -1.058647 3 1 0 -0.099312 1.316214 -1.872277 4 6 0 0.226211 -0.705342 -1.058378 5 1 0 -0.098705 -1.316632 -1.872012 6 6 0 1.374723 -1.148437 -0.232642 7 6 0 1.374276 1.148877 -0.232941 8 8 0 1.793050 -2.239971 0.001256 9 8 0 1.792286 2.240569 0.000781 10 6 0 -1.293727 1.345875 0.260835 11 6 0 -0.893414 0.683006 1.430775 12 6 0 -0.892966 -0.683184 1.430640 13 6 0 -1.292650 -1.346112 0.260452 14 1 0 -1.161435 2.411268 0.212865 15 1 0 -0.387217 1.226517 2.203940 16 1 0 -0.386466 -1.226510 2.203738 17 1 0 -1.159920 -2.411459 0.212532 18 6 0 -2.459068 0.779326 -0.534753 19 1 0 -2.437829 1.166703 -1.544298 20 1 0 -3.377466 1.132647 -0.078540 21 6 0 -2.458450 -0.780223 -0.534993 22 1 0 -2.436872 -1.167251 -1.544667 23 1 0 -3.376578 -1.134409 -0.078923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.307008 0.000000 3 H 3.270930 1.068277 0.000000 4 C 2.307001 1.410530 2.203426 0.000000 5 H 3.270830 2.203359 2.632846 1.068291 0.000000 6 C 1.394280 2.331872 3.306915 1.482313 2.210614 7 C 1.394354 1.482243 2.210631 2.331851 3.306805 8 O 2.268958 3.500400 4.442703 2.435753 2.817876 9 O 2.268960 2.435742 2.817964 3.500400 4.442621 10 C 3.487681 2.112173 2.444929 2.873678 3.614700 11 C 3.097851 2.729642 3.455678 3.062182 3.941892 12 C 3.097591 3.062083 3.941668 2.729151 3.455375 13 C 3.487062 2.873037 3.613941 2.111123 2.444130 14 H 3.916876 2.540198 2.583615 3.640725 4.401515 15 H 3.213924 3.360413 4.087357 3.840716 4.812923 16 H 3.213535 3.840547 4.812671 3.359820 4.086889 17 H 3.916249 3.640101 4.400781 2.539175 2.582663 18 C 4.535258 2.736767 2.765080 3.112739 3.428208 19 H 4.890214 2.746848 2.366133 3.292079 3.427221 20 H 5.435977 3.758824 3.741321 4.162304 4.468308 21 C 4.534983 3.112438 3.427669 2.736229 2.764733 22 H 4.889803 3.291424 3.426240 2.746243 2.365691 23 H 5.435656 4.162091 4.467902 3.758128 3.740698 6 7 8 9 10 6 C 0.000000 7 C 2.297314 0.000000 8 O 1.192121 3.422647 0.000000 9 O 3.422603 1.192120 4.480540 0.000000 10 C 3.685884 2.720453 4.738551 3.223598 0.000000 11 C 3.356425 2.850861 4.219527 3.418168 1.402999 12 C 2.850505 3.356238 3.417807 4.219408 2.376160 13 C 2.719760 3.685227 3.222996 4.737989 2.691988 14 H 4.393412 2.867438 5.514325 2.966241 1.074646 15 H 3.831680 3.007869 4.649938 3.260743 2.147478 16 H 3.007296 3.831459 3.260110 4.649798 3.348904 17 H 2.866674 4.392789 2.965481 5.513776 3.760026 18 C 4.301801 3.862924 5.242515 4.527255 1.520512 19 H 4.649287 4.031392 5.647521 4.629723 2.144662 20 H 5.273556 4.754278 6.173747 5.287733 2.121936 21 C 3.862669 4.301448 4.526994 5.242232 2.551512 22 H 4.031132 4.648648 4.629562 5.646896 3.298852 23 H 4.753808 5.273304 5.287130 6.173653 3.256611 11 12 13 14 15 11 C 0.000000 12 C 1.366190 0.000000 13 C 2.376208 1.403055 0.000000 14 H 2.131204 3.336268 3.759972 0.000000 15 H 1.072112 2.121493 3.348937 2.442832 0.000000 16 H 2.121489 1.072112 2.147518 4.218717 2.453027 17 H 3.336294 2.131194 1.074652 4.822727 4.218726 18 C 2.514727 2.907642 2.551543 2.214953 3.463089 19 H 3.386774 3.828700 3.298908 2.503147 4.272923 20 H 2.941211 3.427479 3.256627 2.574992 3.762993 21 C 2.907683 2.514731 1.520544 3.525217 3.977281 22 H 3.828704 3.386802 2.144689 4.185864 4.897272 23 H 3.427577 2.941210 2.121969 4.190921 4.440914 16 17 18 19 20 16 H 0.000000 17 H 2.442792 0.000000 18 C 3.977234 3.525242 0.000000 19 H 4.897277 4.186018 1.081523 0.000000 20 H 4.440776 4.190814 1.084630 1.741414 0.000000 21 C 3.463081 2.214928 1.559550 2.193090 2.170717 22 H 4.272963 2.503280 2.193076 2.333954 2.885096 23 H 3.762950 2.574758 2.170711 2.885080 2.267056 21 22 23 21 C 0.000000 22 H 1.081526 0.000000 23 H 1.084623 1.741417 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2437009 0.9019984 0.6756833 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 826.3838643902 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= 3.02D-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\endo\JOH_endo_IRC_50_steps.chk" B after Tr= 0.000019 0.000000 0.000034 Rot= 1.000000 0.000000 0.000043 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) = -605.617045581 A.U. after 13 cycles NFock= 13 Conv=0.81D-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 6.65D-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= 3.84D-03 2.11D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-04 2.60D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.69D-06 2.83D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.21D-08 2.60D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.20D-10 1.68D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-12 1.33D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.45D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.000159052 0.000003177 -0.002835658 2 6 -0.019132390 0.010639031 0.017254853 3 1 0.001736447 -0.000714186 -0.000694412 4 6 -0.019120828 -0.010637517 0.017245193 5 1 0.001737100 0.000716172 -0.000695165 6 6 -0.000748288 -0.000775064 0.000326611 7 6 -0.000749568 0.000778636 0.000332251 8 8 0.001333771 -0.000044508 -0.000026785 9 8 0.001334353 0.000050882 -0.000027812 10 6 0.018155813 -0.006227083 -0.020786089 11 6 0.001617440 -0.006349713 0.004138240 12 6 0.001609108 0.006342331 0.004141997 13 6 0.018131605 0.006223877 -0.020771593 14 1 0.000252726 -0.000322487 -0.000457537 15 1 -0.001539963 0.000030796 0.000911941 16 1 -0.001540184 -0.000032389 0.000912123 17 1 0.000247387 0.000321450 -0.000454184 18 6 -0.001262448 -0.000110314 0.000086456 19 1 -0.000670298 -0.000099122 -0.000046954 20 1 0.000355847 0.000180647 0.000700780 21 6 -0.001272012 0.000106908 0.000091668 22 1 -0.000670828 0.000098013 -0.000046371 23 1 0.000354265 -0.000179536 0.000700446 ------------------------------------------------------------------- Cartesian Forces: Max 0.020786089 RMS 0.006923400 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 = 0.000002603 at pt 25 Maximum DWI gradient std dev = 0.009574049 at pt 23 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 0.82691 # 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 1.923053 0.000357 0.334675 2 6 0 0.212483 0.712617 -1.046176 3 1 0 -0.085524 1.311742 -1.880240 4 6 0 0.212638 -0.712771 -1.045913 5 1 0 -0.084913 -1.312145 -1.879979 6 6 0 1.374203 -1.148946 -0.232377 7 6 0 1.373755 1.149388 -0.232673 8 8 0 1.793763 -2.239994 0.001246 9 8 0 1.793001 2.240595 0.000771 10 6 0 -1.280800 1.341459 0.246001 11 6 0 -0.892263 0.678506 1.433670 12 6 0 -0.891820 -0.678689 1.433537 13 6 0 -1.279737 -1.341697 0.245626 14 1 0 -1.159469 2.408941 0.208972 15 1 0 -0.400265 1.227252 2.212171 16 1 0 -0.399516 -1.227258 2.211969 17 1 0 -1.157995 -2.409141 0.208665 18 6 0 -2.459964 0.779241 -0.534681 19 1 0 -2.443508 1.165796 -1.544671 20 1 0 -3.374559 1.134273 -0.072560 21 6 0 -2.459352 -0.780140 -0.534917 22 1 0 -2.442555 -1.166353 -1.545037 23 1 0 -3.373682 -1.136026 -0.072946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.310869 0.000000 3 H 3.264960 1.069309 0.000000 4 C 2.310864 1.425388 2.209899 0.000000 5 H 3.264855 2.209826 2.623888 1.069323 0.000000 6 C 1.394160 2.340359 3.301703 1.483685 2.206862 7 C 1.394232 1.483614 2.206883 2.340339 3.301587 8 O 2.268714 3.509338 4.436952 2.434935 2.815907 9 O 2.268716 2.434923 2.815994 3.509339 4.436861 10 C 3.474347 2.072452 2.439358 2.849431 3.604380 11 C 3.097366 2.715007 3.468978 3.050374 3.949022 12 C 3.097112 3.050277 3.948803 2.714527 3.468682 13 C 3.473745 2.848804 3.603636 2.071426 2.438581 14 H 3.913952 2.516975 2.592683 3.633524 4.400553 15 H 3.229252 3.355165 4.105365 3.841152 4.826352 16 H 3.228868 3.840985 4.826104 3.354582 4.104901 17 H 3.913364 3.632934 4.399852 2.516003 2.591783 18 C 4.535777 2.721771 2.780657 3.103265 3.438690 19 H 4.894593 2.740101 2.386209 3.291334 3.437382 20 H 5.432890 3.740667 3.757253 4.150538 4.480346 21 C 4.535509 3.102968 3.438157 2.721247 2.780321 22 H 4.894186 3.290686 3.436410 2.739509 2.385774 23 H 5.432579 4.150330 4.479940 3.739986 3.756646 6 7 8 9 10 6 C 0.000000 7 C 2.298334 0.000000 8 O 1.192056 3.423307 0.000000 9 O 3.423264 1.192055 4.480589 0.000000 10 C 3.671512 2.704197 4.726484 3.211983 0.000000 11 C 3.354424 2.851888 4.217134 3.421105 1.414576 12 C 2.851538 3.354243 3.420744 4.217024 2.375404 13 C 2.703524 3.670872 3.211396 4.725938 2.683157 14 H 4.390084 2.863346 5.511563 2.964585 1.074992 15 H 3.843289 3.021667 4.660874 3.275297 2.157361 16 H 3.021099 3.843072 3.274661 4.660743 3.352611 17 H 2.862628 4.389496 2.963868 5.511047 3.752796 18 C 4.302340 3.863370 5.243777 4.528794 1.521835 19 H 4.653500 4.036472 5.651878 4.635902 2.142254 20 H 5.271562 4.751037 6.172737 5.285168 2.127965 21 C 3.863120 4.301993 4.528536 5.243501 2.549510 22 H 4.036214 4.652868 4.635741 5.651260 3.293420 23 H 4.750579 5.271318 5.284576 6.172650 3.258806 11 12 13 14 15 11 C 0.000000 12 C 1.357195 0.000000 13 C 2.375459 1.414635 0.000000 14 H 2.136747 3.332364 3.752745 0.000000 15 H 1.072030 2.116721 3.352651 2.446545 0.000000 16 H 2.116716 1.072029 2.157403 4.220363 2.454510 17 H 3.332389 2.136733 1.075000 4.818082 4.220373 18 C 2.518380 2.908353 2.549547 2.213646 3.462408 19 H 3.393277 3.831395 3.293486 2.503882 4.276970 20 H 2.939089 3.423325 3.258826 2.571121 3.751675 21 C 2.908393 2.518385 1.521869 3.523251 3.976928 22 H 3.831397 3.393302 2.142280 4.183967 4.900704 23 H 3.423428 2.939097 2.128002 4.189153 4.432612 16 17 18 19 20 16 H 0.000000 17 H 2.446501 0.000000 18 C 3.976879 3.523275 0.000000 19 H 4.900710 4.184126 1.081562 0.000000 20 H 4.432469 4.189036 1.084476 1.742114 0.000000 21 C 3.462401 2.213615 1.559381 2.192378 2.171716 22 H 4.277009 2.504014 2.192363 2.332149 2.886121 23 H 3.751643 2.570874 2.171710 2.886102 2.270299 21 22 23 21 C 0.000000 22 H 1.081566 0.000000 23 H 1.084468 1.742116 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2457728 0.9041230 0.6766067 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 826.8810773155 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= 3.06D-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\endo\JOH_endo_IRC_50_steps.chk" B after Tr= -0.000004 0.000000 0.000053 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) = -605.622546836 A.U. after 13 cycles NFock= 13 Conv=0.68D-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= 8.50D-02 6.32D-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 2.02D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-04 2.60D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.73D-06 2.82D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.34D-08 2.66D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.30D-10 1.77D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.31D-12 1.28D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.73D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 0.000121630 0.000003283 -0.004002597 2 6 -0.025658163 0.014031047 0.023053737 3 1 0.002210749 -0.000945485 -0.000899030 4 6 -0.025645713 -0.014031141 0.023045164 5 1 0.002211087 0.000947722 -0.000899357 6 6 -0.000920062 -0.000948458 0.000727485 7 6 -0.000920637 0.000952129 0.000732683 8 8 0.001759325 0.000043517 -0.000076805 9 8 0.001759789 -0.000036868 -0.000077683 10 6 0.024273726 -0.008244019 -0.027707928 11 6 0.002207277 -0.007631724 0.005228025 12 6 0.002199135 0.007623949 0.005230732 13 6 0.024248491 0.008243372 -0.027693541 14 1 0.000297224 -0.000420754 -0.000617415 15 1 -0.002148108 0.000106391 0.001250759 16 1 -0.002148101 -0.000108459 0.001250731 17 1 0.000291389 0.000419758 -0.000613764 18 6 -0.001646455 -0.000160438 0.000159282 19 1 -0.000911110 -0.000148102 -0.000067814 20 1 0.000493854 0.000269999 0.000940335 21 6 -0.001655940 0.000156342 0.000164308 22 1 -0.000911765 0.000146859 -0.000067286 23 1 0.000492375 -0.000268920 0.000939978 ------------------------------------------------------------------- Cartesian Forces: Max 0.027707928 RMS 0.009218932 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 = 0.000006366 at pt 18 Maximum DWI gradient std dev = 0.006636024 at pt 24 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 1.10255 # 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 1.923174 0.000358 0.333019 2 6 0 0.198754 0.719981 -1.033703 3 1 0 -0.072273 1.306617 -1.887053 4 6 0 0.198916 -0.720134 -1.033444 5 1 0 -0.071660 -1.307007 -1.886793 6 6 0 1.373700 -1.149416 -0.231910 7 6 0 1.373253 1.149859 -0.232203 8 8 0 1.794471 -2.239960 0.001204 9 8 0 1.793708 2.240563 0.000729 10 6 0 -1.267793 1.337054 0.231172 11 6 0 -0.891089 0.674535 1.436362 12 6 0 -0.890649 -0.674722 1.436231 13 6 0 -1.266744 -1.337292 0.230805 14 1 0 -1.157594 2.406488 0.204933 15 1 0 -0.414070 1.228349 2.220466 16 1 0 -0.413319 -1.228368 2.220263 17 1 0 -1.156155 -2.406695 0.204648 18 6 0 -2.460814 0.779146 -0.534592 19 1 0 -2.449359 1.164815 -1.545088 20 1 0 -3.371400 1.136089 -0.066475 21 6 0 -2.460207 -0.780047 -0.534826 22 1 0 -2.448410 -1.165380 -1.545451 23 1 0 -3.370531 -1.137836 -0.066863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.315039 0.000000 3 H 3.258349 1.070422 0.000000 4 C 2.315036 1.440115 2.215832 0.000000 5 H 3.258240 2.215754 2.613624 1.070437 0.000000 6 C 1.393932 2.349045 3.295820 1.485549 2.202847 7 C 1.394002 1.485478 2.202872 2.349027 3.295699 8 O 2.268411 3.518322 4.430401 2.434371 2.813784 9 O 2.268413 2.434358 2.813869 3.518324 4.430303 10 C 3.461126 2.032597 2.432503 2.825334 3.592710 11 C 3.097088 2.700194 3.480672 3.038611 3.954912 12 C 3.096838 3.038514 3.954700 2.699723 3.480376 13 C 3.460538 2.824718 3.591982 2.031592 2.431741 14 H 3.911137 2.493633 2.600778 3.626219 4.398251 15 H 3.245477 3.350165 4.122458 3.841909 4.838889 16 H 3.245097 3.841743 4.838647 3.349588 4.121993 17 H 3.910581 3.625658 4.397579 2.492704 2.599917 18 C 4.536365 2.706643 2.795086 3.093681 3.447976 19 H 4.899213 2.733477 2.405740 3.290619 3.446755 20 H 5.429732 3.722187 3.771979 4.138568 4.491164 21 C 4.536101 3.093386 3.447450 2.706131 2.794756 22 H 4.898810 3.289977 3.445793 2.732898 2.405310 23 H 5.429429 4.138364 4.490762 3.721519 3.771381 6 7 8 9 10 6 C 0.000000 7 C 2.299275 0.000000 8 O 1.191921 3.423854 0.000000 9 O 3.423811 1.191920 4.480523 0.000000 10 C 3.657111 2.687914 4.714379 3.200347 0.000000 11 C 3.352491 2.852593 4.214995 3.423685 1.425946 12 C 2.852246 3.352315 3.423323 4.214893 2.375215 13 C 2.687256 3.656484 3.199775 4.713846 2.674346 14 H 4.386654 2.859264 5.508690 2.963008 1.075417 15 H 3.855390 3.035831 4.672466 3.290303 2.167476 16 H 3.035264 3.855177 3.289662 4.672342 3.356784 17 H 2.858584 4.386094 2.962327 5.508201 3.745507 18 C 4.302844 3.863798 5.244953 4.530261 1.523468 19 H 4.657884 4.041813 5.656289 4.642241 2.140295 20 H 5.269428 4.747566 6.171588 5.282303 2.134044 21 C 3.863552 4.302503 4.530006 5.244683 2.547689 22 H 4.041556 4.657259 4.642080 5.655677 3.288224 23 H 4.747115 5.269191 5.281719 6.171508 3.261198 11 12 13 14 15 11 C 0.000000 12 C 1.349257 0.000000 13 C 2.375275 1.426008 0.000000 14 H 2.141752 3.328844 3.745459 0.000000 15 H 1.071949 2.112778 3.356831 2.450145 0.000000 16 H 2.112771 1.071949 2.167520 4.222283 2.456717 17 H 3.328868 2.141733 1.075425 4.813183 4.222293 18 C 2.521834 2.909174 2.547734 2.212130 3.461401 19 H 3.399651 3.834284 3.288299 2.504592 4.280869 20 H 2.936579 3.419252 3.261221 2.566810 3.739574 21 C 2.909214 2.521839 1.523505 3.521086 3.976427 22 H 3.834285 3.399675 2.140321 4.181900 4.904142 23 H 3.419358 2.936593 2.134083 4.187265 4.423954 16 17 18 19 20 16 H 0.000000 17 H 2.450095 0.000000 18 C 3.976378 3.521108 0.000000 19 H 4.904146 4.182062 1.081653 0.000000 20 H 4.423807 4.187140 1.084301 1.742780 0.000000 21 C 3.461396 2.212094 1.559194 2.191629 2.172833 22 H 4.280907 2.504723 2.191613 2.330195 2.887219 23 H 3.739552 2.566551 2.172827 2.887197 2.273925 21 22 23 21 C 0.000000 22 H 1.081657 0.000000 23 H 1.084293 1.742781 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2478612 0.9062440 0.6775093 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 827.3932765645 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= 3.10D-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\endo\JOH_endo_IRC_50_steps.chk" B after Tr= -0.000030 0.000000 0.000076 Rot= 1.000000 0.000000 0.000047 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) = -605.629475729 A.U. after 13 cycles NFock= 13 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= 8.49D-02 6.09D-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 1.86D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.76D-06 2.80D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.44D-08 2.65D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.36D-10 1.73D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.34D-12 1.21D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.93D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 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 0.000599706 0.000003651 -0.005205757 2 6 -0.031181582 0.016506272 0.027913294 3 1 0.002483056 -0.001183573 -0.000922545 4 6 -0.031165073 -0.016506493 0.027903019 5 1 0.002482913 0.001185892 -0.000922590 6 6 -0.001161753 -0.001029542 0.001356760 7 6 -0.001161144 0.001033143 0.001362007 8 8 0.002128228 0.000209705 -0.000196586 9 8 0.002128541 -0.000202918 -0.000197426 10 6 0.029437767 -0.009944421 -0.033300497 11 6 0.002683825 -0.008012214 0.005736644 12 6 0.002676635 0.008004004 0.005738249 13 6 0.029408465 0.009944789 -0.033283292 14 1 0.000368143 -0.000525796 -0.000793489 15 1 -0.002725167 0.000206641 0.001519813 16 1 -0.002724870 -0.000209175 0.001519574 17 1 0.000362027 0.000524857 -0.000789656 18 6 -0.001828279 -0.000219436 0.000199058 19 1 -0.001138269 -0.000191597 -0.000087848 20 1 0.000652336 0.000363511 0.001167601 21 6 -0.001837450 0.000214964 0.000203810 22 1 -0.001139003 0.000190185 -0.000087352 23 1 0.000650947 -0.000362452 0.001167210 ------------------------------------------------------------------- Cartesian Forces: Max 0.033300497 RMS 0.011097516 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 = 0.000008153 at pt 28 Maximum DWI gradient std dev = 0.005052705 at pt 24 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27565 NET REACTION COORDINATE UP TO THIS POINT = 1.37820 # 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 1.923454 0.000359 0.331213 2 6 0 0.184870 0.727144 -1.021165 3 1 0 -0.059985 1.300921 -1.892451 4 6 0 0.185039 -0.727297 -1.020911 5 1 0 -0.059373 -1.301299 -1.892191 6 6 0 1.373146 -1.149839 -0.231201 7 6 0 1.372699 1.150285 -0.231491 8 8 0 1.795185 -2.239865 0.001119 9 8 0 1.794423 2.240471 0.000643 10 6 0 -1.254668 1.332621 0.216390 11 6 0 -0.889908 0.671138 1.438759 12 6 0 -0.889472 -0.671328 1.438628 13 6 0 -1.253632 -1.332858 0.216031 14 1 0 -1.155531 2.403828 0.200541 15 1 0 -0.428697 1.229832 2.228739 16 1 0 -0.427944 -1.229864 2.228534 17 1 0 -1.154122 -2.404041 0.200275 18 6 0 -2.461574 0.779039 -0.534508 19 1 0 -2.455480 1.163784 -1.545550 20 1 0 -3.367844 1.138113 -0.060141 21 6 0 -2.460970 -0.779942 -0.534740 22 1 0 -2.454535 -1.164355 -1.545910 23 1 0 -3.366981 -1.139855 -0.060531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.319443 0.000000 3 H 3.251180 1.071593 0.000000 4 C 2.319442 1.454441 2.221101 0.000000 5 H 3.251068 2.221018 2.602220 1.071608 0.000000 6 C 1.393594 2.357777 3.289353 1.487878 2.198622 7 C 1.393663 1.487808 2.198650 2.357760 3.289228 8 O 2.268043 3.527226 4.423170 2.434128 2.811568 9 O 2.268044 2.434114 2.811652 3.527228 4.423066 10 C 3.447980 1.992590 2.423939 2.801238 3.579438 11 C 3.097032 2.685054 3.490324 3.026733 3.959233 12 C 3.096786 3.026635 3.959028 2.684593 3.490026 13 C 3.447406 2.800634 3.578726 1.991608 2.423189 14 H 3.908181 2.469921 2.607152 3.618428 4.394207 15 H 3.262640 3.345301 4.138261 3.842818 4.850266 16 H 3.262261 3.842651 4.850029 3.344730 4.137792 17 H 3.907654 3.617891 4.393561 2.469032 2.606324 18 C 4.536990 2.691318 2.807846 3.083861 3.455673 19 H 4.904168 2.727102 2.424365 3.289951 3.455159 20 H 5.426368 3.703274 3.784943 4.126235 4.500346 21 C 4.536730 3.083568 3.455156 2.690818 2.807517 22 H 4.903768 3.289314 3.454207 2.726536 2.423936 23 H 5.426072 4.126033 4.499949 3.702619 3.784351 6 7 8 9 10 6 C 0.000000 7 C 2.300124 0.000000 8 O 1.191741 3.424283 0.000000 9 O 3.424241 1.191739 4.480336 0.000000 10 C 3.642575 2.671498 4.702191 3.188682 0.000000 11 C 3.350543 2.852843 4.213131 3.425875 1.436940 12 C 2.852497 3.350371 3.425511 4.213034 2.375509 13 C 2.670857 3.641962 3.188124 4.701671 2.665479 14 H 4.382825 2.854815 5.505486 2.961228 1.075902 15 H 3.867916 3.050260 4.684734 3.305762 2.177692 16 H 3.049693 3.867706 3.305115 4.684616 3.361328 17 H 2.854168 4.382291 2.960579 5.505021 3.738049 18 C 4.303213 3.864103 5.246015 4.531630 1.525425 19 H 4.662483 4.047455 5.660845 4.648833 2.138899 20 H 5.266970 4.743654 6.170199 5.279004 2.140050 21 C 3.863859 4.302878 4.531377 5.245751 2.546033 22 H 4.047199 4.661865 4.648672 5.660240 3.283333 23 H 4.743210 5.266739 5.278427 6.170124 3.263693 11 12 13 14 15 11 C 0.000000 12 C 1.342466 0.000000 13 C 2.375576 1.437004 0.000000 14 H 2.146149 3.325692 3.738006 0.000000 15 H 1.071878 2.109738 3.361382 2.453597 0.000000 16 H 2.109730 1.071877 2.177737 4.224435 2.459696 17 H 3.325715 2.146125 1.075910 4.807869 4.224445 18 C 2.524987 2.910041 2.546084 2.210426 3.459962 19 H 3.405851 3.837361 3.283417 2.505277 4.284562 20 H 2.933416 3.415072 3.263719 2.562093 3.726388 21 C 2.910080 2.524992 1.525463 3.518693 3.975694 22 H 3.837362 3.405873 2.138925 4.179646 4.907558 23 H 3.415180 2.933437 2.140089 4.185255 4.414713 16 17 18 19 20 16 H 0.000000 17 H 2.453541 0.000000 18 C 3.975644 3.518712 0.000000 19 H 4.907562 4.179810 1.081791 0.000000 20 H 4.414562 4.185121 1.084105 1.743418 0.000000 21 C 3.459958 2.210384 1.558982 2.190853 2.174074 22 H 4.284600 2.505406 2.190837 2.328139 2.888426 23 H 3.726374 2.561823 2.174068 2.888402 2.277968 21 22 23 21 C 0.000000 22 H 1.081795 0.000000 23 H 1.084097 1.743419 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2500262 0.9083986 0.6784068 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 827.9387182899 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= 3.13D-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\endo\JOH_endo_IRC_50_steps.chk" B after Tr= -0.000059 0.000000 0.000100 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) = -605.637513538 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 5.97D-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= 3.94D-03 1.65D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-04 2.38D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.78D-06 2.77D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.50D-08 2.59D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.38D-10 1.64D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.35D-12 1.12D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.92D-15 9.66D-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 0.001234866 0.000004145 -0.006402931 2 6 -0.035389674 0.017871339 0.031655168 3 1 0.002522248 -0.001395123 -0.000772563 4 6 -0.035366913 -0.017870222 0.031640838 5 1 0.002521599 0.001397431 -0.000772514 6 6 -0.001527091 -0.001019170 0.002165308 7 6 -0.001525221 0.001022621 0.002171046 8 8 0.002438480 0.000431567 -0.000380430 9 8 0.002438683 -0.000424701 -0.000381290 10 6 0.033391645 -0.011265538 -0.037279146 11 6 0.003015017 -0.007625355 0.005623590 12 6 0.003009195 0.007616704 0.005624380 13 6 0.033355698 0.011265329 -0.037256640 14 1 0.000478466 -0.000631957 -0.000985948 15 1 -0.003238932 0.000319419 0.001697378 16 1 -0.003238339 -0.000322377 0.001696967 17 1 0.000472240 0.000631060 -0.000982013 18 6 -0.001774927 -0.000281595 0.000193596 19 1 -0.001342933 -0.000223923 -0.000104327 20 1 0.000827368 0.000452823 0.001377894 21 6 -0.001783809 0.000276965 0.000198048 22 1 -0.001343680 0.000222310 -0.000103841 23 1 0.000826016 -0.000451751 0.001377430 ------------------------------------------------------------------- Cartesian Forces: Max 0.037279146 RMS 0.012474308 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 = 0.000008437 at pt 19 Maximum DWI gradient std dev = 0.004001509 at pt 24 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 1.65384 # 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 1.923907 0.000361 0.329227 2 6 0 0.170848 0.734005 -1.008519 3 1 0 -0.049029 1.294758 -1.896257 4 6 0 0.171028 -0.734158 -1.008271 5 1 0 -0.048421 -1.295126 -1.895996 6 6 0 1.372478 -1.150210 -0.230219 7 6 0 1.372032 1.150657 -0.230507 8 8 0 1.795917 -2.239708 0.000981 9 8 0 1.795154 2.240316 0.000505 10 6 0 -1.241419 1.328143 0.201689 11 6 0 -0.888734 0.668304 1.440793 12 6 0 -0.888299 -0.668498 1.440663 13 6 0 -1.240398 -1.328381 0.201340 14 1 0 -1.153060 2.400918 0.195639 15 1 0 -0.444208 1.231705 2.236892 16 1 0 -0.443451 -1.231751 2.236685 17 1 0 -1.151679 -2.401136 0.195391 18 6 0 -2.462203 0.778918 -0.534440 19 1 0 -2.461935 1.162730 -1.546045 20 1 0 -3.363781 1.140343 -0.053452 21 6 0 -2.461603 -0.779823 -0.534670 22 1 0 -2.460994 -1.163310 -1.546403 23 1 0 -3.362925 -1.142080 -0.053844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.324008 0.000000 3 H 3.243566 1.072786 0.000000 4 C 2.324006 1.468163 2.225633 0.000000 5 H 3.243452 2.225549 2.589884 1.072800 0.000000 6 C 1.393150 2.366417 3.282413 1.490619 2.194258 7 C 1.393216 1.490551 2.194289 2.366401 3.282285 8 O 2.267605 3.535945 4.415403 2.434242 2.809331 9 O 2.267605 2.434228 2.809412 3.535945 4.415295 10 C 3.434903 1.952460 2.413356 2.777066 3.564417 11 C 3.097205 2.669487 3.497635 3.014616 3.961736 12 C 3.096960 3.014514 3.961537 2.669037 3.497335 13 C 3.434347 2.776475 3.563724 1.951508 2.412620 14 H 3.904901 2.445676 2.611227 3.609891 4.388156 15 H 3.280756 3.340462 4.152477 3.843724 4.860277 16 H 3.280378 3.843555 4.860044 3.339899 4.152002 17 H 3.904399 3.609375 4.387535 2.444826 2.610429 18 C 4.537625 2.675767 2.818518 3.073731 3.461479 19 H 4.909518 2.721083 2.441761 3.289359 3.462452 20 H 5.422698 3.683866 3.795702 4.113430 4.507559 21 C 4.537368 3.073436 3.460970 2.675281 2.818190 22 H 4.909122 3.288726 3.461512 2.720532 2.441331 23 H 5.422408 4.113229 4.507168 3.683226 3.795113 6 7 8 9 10 6 C 0.000000 7 C 2.300867 0.000000 8 O 1.191537 3.424593 0.000000 9 O 3.424551 1.191535 4.480024 0.000000 10 C 3.627842 2.654886 4.689910 3.176997 0.000000 11 C 3.348485 2.852538 4.211525 3.427667 1.447464 12 C 2.852193 3.348317 3.427302 4.211433 2.376199 13 C 2.654262 3.627246 3.176455 4.689404 2.656525 14 H 4.378380 2.849710 5.501797 2.959026 1.076425 15 H 3.880787 3.064858 4.697677 3.321666 2.187898 16 H 3.064289 3.880578 3.321012 4.697564 3.366158 17 H 2.849093 4.377869 2.958408 5.501353 3.730364 18 C 4.303355 3.864185 5.246939 4.532873 1.527694 19 H 4.667314 4.053405 5.665614 4.655730 2.138130 20 H 5.264032 4.739133 6.168483 5.275174 2.145877 21 C 3.863943 4.303025 4.532622 5.246678 2.544523 22 H 4.053149 4.666702 4.655569 5.665014 3.278800 23 H 4.738693 5.263807 5.274603 6.168414 3.266204 11 12 13 14 15 11 C 0.000000 12 C 1.336802 0.000000 13 C 2.376271 1.447529 0.000000 14 H 2.149937 3.322875 3.730327 0.000000 15 H 1.071820 2.107598 3.366219 2.456877 0.000000 16 H 2.107589 1.071819 2.187942 4.226784 2.463457 17 H 3.322895 2.149908 1.076434 4.802055 4.226793 18 C 2.527764 2.910879 2.544581 2.208564 3.457977 19 H 3.411836 3.840593 3.278894 2.505939 4.287960 20 H 2.929411 3.410615 3.266232 2.557026 3.711863 21 C 2.910919 2.527770 1.527733 3.516071 3.974631 22 H 3.840593 3.411857 2.138156 4.177215 4.910891 23 H 3.410727 2.929438 2.145914 4.183131 4.404684 16 17 18 19 20 16 H 0.000000 17 H 2.456813 0.000000 18 C 3.974580 3.516088 0.000000 19 H 4.910893 4.177382 1.081969 0.000000 20 H 4.404530 4.182988 1.083891 1.744036 0.000000 21 C 3.457974 2.208517 1.558742 2.190067 2.175439 22 H 4.287997 2.506066 2.190051 2.326040 2.889765 23 H 3.711858 2.556746 2.175432 2.889740 2.282423 21 22 23 21 C 0.000000 22 H 1.081973 0.000000 23 H 1.083884 1.744036 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2523152 0.9106149 0.6793114 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 828.5321349338 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= 3.16D-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\endo\JOH_endo_IRC_50_steps.chk" B after Tr= -0.000091 0.000000 0.000125 Rot= 1.000000 0.000000 0.000043 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) = -605.646317348 A.U. after 13 cycles NFock= 13 Conv=0.34D-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= 8.47D-02 5.65D-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= 3.97D-03 1.42D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.23D-04 2.19D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.83D-06 2.75D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.53D-08 2.46D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.36D-10 1.60D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-12 1.14D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.75D-15 9.31D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.001972662 0.000004667 -0.007558679 2 6 -0.038181488 0.018178940 0.034270407 3 1 0.002345214 -0.001556026 -0.000492539 4 6 -0.038151226 -0.018175192 0.034250268 5 1 0.002344168 0.001558286 -0.000492648 6 6 -0.002029571 -0.000933399 0.003078066 7 6 -0.002026668 0.000936691 0.003084678 8 8 0.002687543 0.000684981 -0.000612307 9 8 0.002687727 -0.000678034 -0.000613214 10 6 0.036055403 -0.012177663 -0.039651527 11 6 0.003203413 -0.006740796 0.004980301 12 6 0.003198988 0.006731729 0.004980821 13 6 0.036010926 0.012175408 -0.039621861 14 1 0.000625287 -0.000729501 -0.001185704 15 1 -0.003672023 0.000431378 0.001778582 16 1 -0.003671166 -0.000434690 0.001778075 17 1 0.000619050 0.000728585 -0.001181697 18 6 -0.001496386 -0.000337719 0.000151048 19 1 -0.001517128 -0.000241510 -0.000113799 20 1 0.001009854 0.000529346 0.001565190 21 6 -0.001505214 0.000333055 0.000155238 22 1 -0.001517813 0.000239677 -0.000113304 23 1 0.001008449 -0.000528215 0.001564604 ------------------------------------------------------------------- Cartesian Forces: Max 0.039651527 RMS 0.013349142 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 = 0.000007993 at pt 29 Maximum DWI gradient std dev = 0.003342545 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 1.92948 # 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 1.924548 0.000362 0.327030 2 6 0 0.156729 0.740489 -0.995729 3 1 0 -0.039704 1.288239 -1.898379 4 6 0 0.156921 -0.740640 -0.995490 5 1 0 -0.039100 -1.288597 -1.898119 6 6 0 1.371639 -1.150524 -0.228944 7 6 0 1.371194 1.150972 -0.229229 8 8 0 1.796672 -2.239486 0.000781 9 8 0 1.795909 2.240096 0.000305 10 6 0 -1.228063 1.323621 0.187102 11 6 0 -0.887571 0.665990 1.442416 12 6 0 -0.887138 -0.666187 1.442286 13 6 0 -1.227059 -1.323860 0.186765 14 1 0 -1.150016 2.397748 0.190119 15 1 0 -0.460660 1.233958 2.244827 16 1 0 -0.459899 -1.234019 2.244618 17 1 0 -1.148662 -2.397970 0.189889 18 6 0 -2.462665 0.778785 -0.534395 19 1 0 -2.468761 1.161688 -1.546550 20 1 0 -3.359128 1.142759 -0.046330 21 6 0 -2.462068 -0.779692 -0.534624 22 1 0 -2.467822 -1.162276 -1.546906 23 1 0 -3.358278 -1.144491 -0.046726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.328661 0.000000 3 H 3.235638 1.073961 0.000000 4 C 2.328658 1.481129 2.229399 0.000000 5 H 3.235524 2.229315 2.576836 1.073974 0.000000 6 C 1.392606 2.374847 3.275128 1.493700 2.189839 7 C 1.392669 1.493634 2.189871 2.374828 3.274999 8 O 2.267093 3.544390 4.407258 2.434724 2.807146 9 O 2.267092 2.434710 2.807224 3.544386 4.407147 10 C 3.421921 1.912271 2.400558 2.752794 3.547600 11 C 3.097605 2.653425 3.502425 3.002159 3.962258 12 C 3.097363 3.002051 3.962066 2.652989 3.502123 13 C 3.421384 2.752217 3.546928 1.911354 2.399840 14 H 3.901172 2.420811 2.612590 3.600448 4.379956 15 H 3.299836 3.335549 4.164890 3.844489 4.868778 16 H 3.299459 3.844315 4.868549 3.334994 4.164411 17 H 3.900695 3.599953 4.379359 2.420003 2.611822 18 C 4.538241 2.659985 2.826789 3.063248 3.465181 19 H 4.915297 2.715513 2.457666 3.288879 3.468538 20 H 5.418644 3.663936 3.803922 4.100085 4.512561 21 C 4.537987 3.062951 3.464681 2.659516 2.826461 22 H 4.914903 3.288249 3.467610 2.714979 2.457235 23 H 5.418360 4.099882 4.512176 3.663314 3.803336 6 7 8 9 10 6 C 0.000000 7 C 2.301495 0.000000 8 O 1.191329 3.424783 0.000000 9 O 3.424742 1.191327 4.479582 0.000000 10 C 3.612885 2.638044 4.677549 3.165316 0.000000 11 C 3.346221 2.851601 4.210138 3.429076 1.457473 12 C 2.851256 3.346056 3.428708 4.210051 2.377194 13 C 2.637441 3.612308 3.164792 4.677060 2.647481 14 H 4.373167 2.843731 5.497523 2.956240 1.076963 15 H 3.893920 3.079534 4.711274 3.338008 2.197994 16 H 3.078963 3.893713 3.337346 4.711166 3.371197 17 H 2.843143 4.372679 2.955650 5.497099 3.722439 18 C 4.303187 3.863952 5.247697 4.533959 1.530244 19 H 4.672375 4.059644 5.670638 4.662954 2.138014 20 H 5.260480 4.733864 6.166366 5.270743 2.151428 21 C 3.863712 4.302863 4.533710 5.247441 2.543144 22 H 4.059388 4.671770 4.662792 5.670044 3.274671 23 H 4.733430 5.260263 5.270178 6.166303 3.268650 11 12 13 14 15 11 C 0.000000 12 C 1.332177 0.000000 13 C 2.377271 1.457537 0.000000 14 H 2.153163 3.320350 3.722407 0.000000 15 H 1.071776 2.106302 3.371264 2.459968 0.000000 16 H 2.106292 1.071775 2.198037 4.229297 2.467977 17 H 3.320369 2.153130 1.076972 4.795719 4.229305 18 C 2.530104 2.911614 2.543209 2.206583 3.455327 19 H 3.417572 3.843930 3.274776 2.506582 4.290948 20 H 2.924426 3.405731 3.268679 2.551682 3.695786 21 C 2.911653 2.530111 1.530283 3.513240 3.973131 22 H 3.843930 3.417592 2.138040 4.174643 4.914049 23 H 3.405845 2.924460 2.151461 4.180906 4.393681 16 17 18 19 20 16 H 0.000000 17 H 2.459896 0.000000 18 C 3.973080 3.513256 0.000000 19 H 4.914051 4.174812 1.082178 0.000000 20 H 4.393523 4.180757 1.083665 1.744640 0.000000 21 C 3.455326 2.206531 1.558477 2.189291 2.176917 22 H 4.290985 2.506707 2.189275 2.323965 2.891252 23 H 3.695791 2.551392 2.176910 2.891224 2.287251 21 22 23 21 C 0.000000 22 H 1.082182 0.000000 23 H 1.083658 1.744639 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2547651 0.9129145 0.6802327 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 829.1854703536 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= 3.19D-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\endo\JOH_endo_IRC_50_steps.chk" B after Tr= -0.000127 0.000000 0.000150 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) = -605.655561498 A.U. after 12 cycles NFock= 12 Conv=0.61D-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= 8.46D-02 5.42D-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= 4.00D-03 1.54D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-04 2.07D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.86D-06 2.72D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.53D-08 2.27D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.32D-10 1.54D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-12 1.16D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.49D-15 9.61D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-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 0.002757513 0.000005151 -0.008644244 2 6 -0.039577363 0.017592135 0.035820132 3 1 0.001997525 -0.001654072 -0.000137915 4 6 -0.039539268 -0.017584753 0.035793071 5 1 0.001996306 0.001656319 -0.000138458 6 6 -0.002648959 -0.000795748 0.004018037 7 6 -0.002645478 0.000798943 0.004025841 8 8 0.002870612 0.000950420 -0.000873346 9 8 0.002870909 -0.000943337 -0.000874302 10 6 0.037445529 -0.012671881 -0.040554503 11 6 0.003262759 -0.005621481 0.003948413 12 6 0.003259414 0.005612026 0.003949373 13 6 0.037391440 0.012666335 -0.040516522 14 1 0.000795760 -0.000808467 -0.001378469 15 1 -0.004015918 0.000530531 0.001769111 16 1 -0.004014860 -0.000534106 0.001768612 17 1 0.000789534 0.000807447 -0.001374371 18 6 -0.001026614 -0.000378947 0.000088290 19 1 -0.001654264 -0.000242965 -0.000113436 20 1 0.001188808 0.000585963 0.001723021 21 6 -0.001035800 0.000374298 0.000092326 22 1 -0.001654815 0.000240908 -0.000112919 23 1 0.001187230 -0.000584718 0.001722256 ------------------------------------------------------------------- Cartesian Forces: Max 0.040554503 RMS 0.013758757 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 = 0.000007354 at pt 29 Maximum DWI gradient std dev = 0.002877836 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 2.20512 # 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 1.925389 0.000363 0.324587 2 6 0 0.142562 0.746536 -0.982771 3 1 0 -0.032229 1.281470 -1.898795 4 6 0 0.142769 -0.746683 -0.982543 5 1 0 -0.031630 -1.281818 -1.898539 6 6 0 1.370578 -1.150779 -0.227356 7 6 0 1.370135 1.151228 -0.227639 8 8 0 1.797454 -2.239196 0.000512 9 8 0 1.796692 2.239808 0.000036 10 6 0 -1.214633 1.319065 0.172658 11 6 0 -0.886427 0.664134 1.443593 12 6 0 -0.885995 -0.664334 1.443463 13 6 0 -1.213651 -1.319306 0.172336 14 1 0 -1.146274 2.394331 0.183909 15 1 0 -0.478118 1.236565 2.252448 16 1 0 -0.477353 -1.236641 2.252237 17 1 0 -1.144947 -2.394558 0.183697 18 6 0 -2.462924 0.778643 -0.534373 19 1 0 -2.475979 1.160693 -1.547034 20 1 0 -3.353817 1.145331 -0.038718 21 6 0 -2.462331 -0.779551 -0.534601 22 1 0 -2.475042 -1.161290 -1.547387 23 1 0 -3.352974 -1.147057 -0.039118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.333330 0.000000 3 H 3.227528 1.075085 0.000000 4 C 2.333324 1.493219 2.232386 0.000000 5 H 3.227414 2.232307 2.563288 1.075097 0.000000 6 C 1.391972 2.382956 3.267631 1.497036 2.185454 7 C 1.392031 1.496975 2.185487 2.382934 3.267501 8 O 2.266499 3.552479 4.398886 2.435565 2.805088 9 O 2.266497 2.435552 2.805160 3.552471 4.398772 10 C 3.409076 1.872107 2.385458 2.728433 3.529015 11 C 3.098238 2.636826 3.504613 2.989278 3.960713 12 C 3.097997 2.989163 3.960525 2.636407 3.504311 13 C 3.408560 2.727873 3.528368 1.871234 2.384764 14 H 3.896920 2.395302 2.610979 3.590015 4.369564 15 H 3.319893 3.330468 4.175363 3.844989 4.875684 16 H 3.319515 3.844810 4.875458 3.329926 4.174883 17 H 3.896468 3.589540 4.368992 2.394539 2.610243 18 C 4.538813 2.643984 2.832448 3.052394 3.466647 19 H 4.921522 2.710476 2.471890 3.288552 3.473364 20 H 5.414144 3.643479 3.809379 4.086152 4.515187 21 C 4.538563 3.052092 3.466155 2.643535 2.832120 22 H 4.921130 3.287924 3.472448 2.709960 2.471457 23 H 5.413869 4.085945 4.514808 3.642879 3.808797 6 7 8 9 10 6 C 0.000000 7 C 2.302007 0.000000 8 O 1.191133 3.424855 0.000000 9 O 3.424815 1.191131 4.479004 0.000000 10 C 3.597702 2.620960 4.665139 3.153672 0.000000 11 C 3.343659 2.849973 4.208922 3.430121 1.466945 12 C 2.849629 3.343496 3.429751 4.208839 2.378407 13 C 2.620381 3.597147 3.153169 4.664670 2.638371 14 H 4.367091 2.836721 5.492608 2.952750 1.077495 15 H 3.907239 3.094213 4.725501 3.354790 2.207892 16 H 3.093639 3.907034 3.354121 4.725398 3.376368 17 H 2.836162 4.366627 2.952188 5.492205 3.714293 18 C 4.302635 3.863320 5.248264 4.534856 1.533029 19 H 4.677655 4.066139 5.675947 4.670506 2.138554 20 H 5.256198 4.727731 6.163778 5.265655 2.156611 21 C 3.863082 4.302316 4.534609 5.248012 2.541880 22 H 4.065881 4.677057 4.670343 5.675358 3.270985 23 H 4.727303 5.255988 5.265097 6.163720 3.270949 11 12 13 14 15 11 C 0.000000 12 C 1.328468 0.000000 13 C 2.378488 1.467007 0.000000 14 H 2.155899 3.318079 3.714266 0.000000 15 H 1.071746 2.105763 3.376441 2.462865 0.000000 16 H 2.105753 1.071746 2.207930 4.231949 2.473206 17 H 3.318097 2.155862 1.077504 4.788889 4.231955 18 C 2.531956 2.912168 2.541951 2.204528 3.451887 19 H 3.423024 3.847316 3.271101 2.507218 4.293398 20 H 2.918357 3.400278 3.270977 2.546136 3.677963 21 C 2.912206 2.531964 1.533067 3.510240 3.971078 22 H 3.847314 3.423042 2.138580 4.171984 4.916926 23 H 3.400397 2.918399 2.156637 4.178599 4.381521 16 17 18 19 20 16 H 0.000000 17 H 2.462785 0.000000 18 C 3.971028 3.510256 0.000000 19 H 4.916927 4.172156 1.082411 0.000000 20 H 4.381360 4.178443 1.083432 1.745236 0.000000 21 C 3.451888 2.204472 1.558194 2.188550 2.178490 22 H 4.293435 2.507340 2.188534 2.321983 2.892892 23 H 3.677979 2.545838 2.178483 2.892860 2.292388 21 22 23 21 C 0.000000 22 H 1.082415 0.000000 23 H 1.083425 1.745234 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2574054 0.9153141 0.6811782 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 829.9086741371 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= 3.20D-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\endo\JOH_endo_IRC_50_steps.chk" B after Tr= -0.000164 0.000000 0.000172 Rot= 1.000000 0.000000 0.000035 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) = -605.664951215 A.U. after 12 cycles NFock= 12 Conv=0.50D-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= 8.45D-02 5.12D-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= 4.03D-03 1.78D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-04 2.04D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.88D-06 2.65D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.49D-08 1.99D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.24D-10 1.51D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-12 1.22D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.28D-15 8.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 0.003539213 0.000005555 -0.009635644 2 6 -0.039650510 0.016297720 0.036374186 3 1 0.001537812 -0.001687484 0.000238011 4 6 -0.039605090 -0.016286076 0.036339739 5 1 0.001536704 0.001689815 0.000236787 6 6 -0.003341309 -0.000630409 0.004916778 7 6 -0.003337826 0.000633660 0.004926028 8 8 0.002980738 0.001213697 -0.001145276 9 8 0.002981297 -0.001206395 -0.001146266 10 6 0.037617354 -0.012750191 -0.040150969 11 6 0.003204647 -0.004461493 0.002671600 12 6 0.003201813 0.004451670 0.002673792 13 6 0.037553404 0.012740386 -0.040104254 14 1 0.000972154 -0.000860605 -0.001548128 15 1 -0.004266013 0.000607320 0.001680102 16 1 -0.004264841 -0.000611048 0.001679731 17 1 0.000965911 0.000859388 -0.001543890 18 6 -0.000410568 -0.000398703 0.000023534 19 1 -0.001749117 -0.000228588 -0.000101590 20 1 0.001353114 0.000617566 0.001845091 21 6 -0.000420644 0.000394053 0.000027580 22 1 -0.001749467 0.000226316 -0.000101039 23 1 0.001351225 -0.000616153 0.001844097 ------------------------------------------------------------------- Cartesian Forces: Max 0.040150969 RMS 0.013747333 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= -0.0027120957 Current lowest Hessian eigenvalue = 0.0002365607 Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006780 at pt 29 Maximum DWI gradient std dev = 0.002537410 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 2.48075 # 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 1.926449 0.000365 0.321860 2 6 0 0.128408 0.752095 -0.969624 3 1 0 -0.026746 1.274540 -1.897542 4 6 0 0.128632 -0.752238 -0.969410 5 1 0 -0.026151 -1.274877 -1.897292 6 6 0 1.369249 -1.150976 -0.225439 7 6 0 1.368807 1.151427 -0.225718 8 8 0 1.798266 -2.238832 0.000167 9 8 0 1.797504 2.239446 -0.000310 10 6 0 -1.201177 1.314494 0.158389 11 6 0 -0.885311 0.662669 1.444293 12 6 0 -0.884880 -0.662873 1.444164 13 6 0 -1.200220 -1.314740 0.158085 14 1 0 -1.141746 2.390699 0.176968 15 1 0 -0.496664 1.239492 2.259665 16 1 0 -0.495893 -1.239584 2.259452 17 1 0 -1.140446 -2.390932 0.176774 18 6 0 -2.462944 0.778496 -0.534373 19 1 0 -2.483602 1.159781 -1.547459 20 1 0 -3.347787 1.148015 -0.030565 21 6 0 -2.462354 -0.779406 -0.534598 22 1 0 -2.482666 -1.160388 -1.547810 23 1 0 -3.346953 -1.149735 -0.030970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.337944 0.000000 3 H 3.219354 1.076129 0.000000 4 C 2.337933 1.504333 2.234591 0.000000 5 H 3.219243 2.234518 2.549417 1.076139 0.000000 6 C 1.391256 2.390644 3.260040 1.500539 2.181189 7 C 1.391312 1.500484 2.181221 2.390617 3.259911 8 O 2.265816 3.560136 4.390416 2.436743 2.803222 9 O 2.265812 2.436732 2.803287 3.560120 4.390299 10 C 3.396425 1.832076 2.368066 2.704016 3.508754 11 C 3.099112 2.619660 3.504195 2.975904 3.957074 12 C 3.098874 2.975779 3.956888 2.619262 3.503897 13 C 3.395936 2.703477 3.508135 1.831257 2.367404 14 H 3.892109 2.369174 2.606267 3.578560 4.357012 15 H 3.340958 3.325143 4.183829 3.845114 4.880955 16 H 3.340581 3.844928 4.880730 3.324619 4.183351 17 H 3.891682 3.578105 4.356466 2.368463 2.605567 18 C 4.539316 2.627783 2.835375 3.041162 3.465812 19 H 4.928199 2.706048 2.484324 3.288422 3.476925 20 H 5.409147 3.622501 3.811945 4.071594 4.515345 21 C 4.539070 3.040854 3.465327 2.627358 2.835051 22 H 4.927809 3.287795 3.476022 2.705552 2.483890 23 H 5.408880 4.071383 4.514972 3.621929 3.811371 6 7 8 9 10 6 C 0.000000 7 C 2.302403 0.000000 8 O 1.190959 3.424808 0.000000 9 O 3.424769 1.190955 4.478278 0.000000 10 C 3.582312 2.603641 4.652721 3.142102 0.000000 11 C 3.340712 2.847607 4.207826 3.430830 1.475871 12 C 2.847265 3.340553 3.430458 4.207748 2.379757 13 C 2.603090 3.581785 3.141623 4.652276 2.629234 14 H 4.360102 2.828573 5.487029 2.948473 1.078004 15 H 3.920677 3.108836 4.740334 3.372032 2.217504 16 H 3.108262 3.920473 3.371355 4.740237 3.381598 17 H 2.828044 4.359662 2.947940 5.486648 3.705969 18 C 4.301628 3.862209 5.248610 4.535527 1.535991 19 H 4.683140 4.072852 5.681559 4.678377 2.139735 20 H 5.251073 4.720631 6.160644 5.259862 2.161332 21 C 3.861972 4.301316 4.535282 5.248363 2.540712 22 H 4.072592 4.682548 4.678210 5.680975 3.267778 23 H 4.720210 5.250873 5.259314 6.160594 3.273016 11 12 13 14 15 11 C 0.000000 12 C 1.325543 0.000000 13 C 2.379842 1.475929 0.000000 14 H 2.158230 3.316032 3.705948 0.000000 15 H 1.071729 2.105884 3.381675 2.465570 0.000000 16 H 2.105873 1.071728 2.217537 4.234716 2.479076 17 H 3.316049 2.158188 1.078013 4.781631 4.234721 18 C 2.533270 2.912462 2.540789 2.202446 3.447524 19 H 3.428153 3.850687 3.267905 2.507865 4.295168 20 H 2.911109 3.394120 3.273041 2.540463 3.658200 21 C 2.912500 2.533279 1.536027 3.507120 3.968349 22 H 3.850683 3.428170 2.139760 4.169310 4.919400 23 H 3.394244 2.911161 2.161350 4.176224 4.368015 16 17 18 19 20 16 H 0.000000 17 H 2.465482 0.000000 18 C 3.968298 3.507136 0.000000 19 H 4.919402 4.169486 1.082658 0.000000 20 H 4.367849 4.176062 1.083196 1.745829 0.000000 21 C 3.447528 2.202388 1.557901 2.187872 2.180135 22 H 4.295205 2.507984 2.187856 2.320169 2.894683 23 H 3.658230 2.540158 2.180128 2.894646 2.297750 21 22 23 21 C 0.000000 22 H 1.082662 0.000000 23 H 1.083190 1.745826 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2602605 0.9178274 0.6821540 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 830.7104030309 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= 3.22D-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\endo\JOH_endo_IRC_50_steps.chk" B after Tr= -0.000204 0.000000 0.000194 Rot= 1.000000 0.000000 0.000031 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) = -605.674221464 A.U. after 12 cycles NFock= 12 Conv=0.64D-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= 8.44D-02 4.80D-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= 4.07D-03 1.99D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-04 2.13D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.88D-06 2.46D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.42D-08 1.99D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.13D-10 1.48D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.20D-12 1.30D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.16D-15 8.56D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 0.004275728 0.000005864 -0.010510499 2 6 -0.038487299 0.014468243 0.035983312 3 1 0.001027663 -0.001662021 0.000590240 4 6 -0.038435820 -0.014452116 0.035941674 5 1 0.001026953 0.001664572 0.000588162 6 6 -0.004048000 -0.000457136 0.005715929 7 6 -0.004045125 0.000460666 0.005726806 8 8 0.003009857 0.001463806 -0.001411160 9 8 0.003010833 -0.001456180 -0.001412151 10 6 0.036633578 -0.012418457 -0.038584349 11 6 0.003033429 -0.003379274 0.001277272 12 6 0.003030380 0.003369084 0.001281486 13 6 0.036560357 0.012403746 -0.038529254 14 1 0.001135108 -0.000879900 -0.001678766 15 1 -0.004418496 0.000654712 0.001525013 16 1 -0.004417318 -0.000658468 0.001524900 17 1 0.001128798 0.000878405 -0.001674338 18 6 0.000302111 -0.000393120 -0.000026602 19 1 -0.001797473 -0.000199828 -0.000077754 20 1 0.001492055 0.000620848 0.001925423 21 6 0.000290546 0.000388412 -0.000022339 22 1 -0.001797577 0.000197365 -0.000077167 23 1 0.001489713 -0.000619223 0.001924163 ------------------------------------------------------------------- Cartesian Forces: Max 0.038584349 RMS 0.013353529 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006369 at pt 29 Maximum DWI gradient std dev = 0.002317207 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 2.75638 # 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 1.927749 0.000367 0.318794 2 6 0 0.114333 0.757119 -0.956271 3 1 0 -0.023314 1.267505 -1.894696 4 6 0 0.114577 -0.757255 -0.956073 5 1 0 -0.022720 -1.267830 -1.894456 6 6 0 1.367609 -1.151117 -0.223169 7 6 0 1.367167 1.151569 -0.223444 8 8 0 1.799106 -2.238386 -0.000265 9 8 0 1.798344 2.239002 -0.000743 10 6 0 -1.187750 1.309938 0.144331 11 6 0 -0.884237 0.661533 1.444487 12 6 0 -0.883807 -0.661741 1.444360 13 6 0 -1.186822 -1.310191 0.144049 14 1 0 -1.136370 2.386899 0.169276 15 1 0 -0.516409 1.242697 2.266395 16 1 0 -0.515634 -1.242806 2.266182 17 1 0 -1.135098 -2.387140 0.169103 18 6 0 -2.462685 0.778349 -0.534385 19 1 0 -2.491641 1.158993 -1.547782 20 1 0 -3.340976 1.150759 -0.021820 21 6 0 -2.462100 -0.779261 -0.534609 22 1 0 -2.490705 -1.159611 -1.548130 23 1 0 -3.340154 -1.152471 -0.022231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.342423 0.000000 3 H 3.211203 1.077071 0.000000 4 C 2.342407 1.514374 2.235996 0.000000 5 H 3.211095 2.235933 2.535335 1.077080 0.000000 6 C 1.390467 2.397812 3.252445 1.504116 2.177116 7 C 1.390518 1.504068 2.177145 2.397777 3.252316 8 O 2.265030 3.567276 4.381935 2.438228 2.801604 9 O 2.265025 2.438217 2.801660 3.567251 4.381814 10 C 3.384044 1.792304 2.348477 2.679595 3.486952 11 C 3.100256 2.601906 3.501218 2.961971 3.951353 12 C 3.100021 2.961836 3.951168 2.601533 3.500929 13 C 3.383585 2.679081 3.486366 1.791549 2.347857 14 H 3.886737 2.342498 2.598446 3.566088 4.342379 15 H 3.363100 3.319517 4.190278 3.844769 4.884583 16 H 3.362724 3.844575 4.884357 3.319014 4.189809 17 H 3.886339 3.565657 4.341861 2.341845 2.597791 18 C 4.539723 2.611410 2.835534 3.029551 3.462668 19 H 4.935335 2.702311 2.494947 3.288540 3.479256 20 H 5.403600 3.601015 3.811585 4.056377 4.513000 21 C 4.539482 3.029236 3.462191 2.611012 2.835218 22 H 4.934946 3.287913 3.478364 2.701836 2.494514 23 H 5.403345 4.056161 4.512631 3.600476 3.811024 6 7 8 9 10 6 C 0.000000 7 C 2.302686 0.000000 8 O 1.190810 3.424642 0.000000 9 O 3.424604 1.190806 4.477388 0.000000 10 C 3.566750 2.586105 4.640347 3.130649 0.000000 11 C 3.337302 2.844459 4.206800 3.431229 1.484235 12 C 2.844119 3.337146 3.430856 4.206728 2.381170 13 C 2.585589 3.566254 3.130198 4.639930 2.620129 14 H 4.352182 2.819214 5.480787 2.943353 1.078475 15 H 3.934183 3.123373 4.755764 3.389781 2.226741 16 H 3.122800 3.933981 3.389098 4.755673 3.386812 17 H 2.818718 4.351768 2.942850 5.480431 3.697536 18 C 4.300098 3.860537 5.248699 4.535929 1.539059 19 H 4.688818 4.079746 5.687486 4.686547 2.141533 20 H 5.244993 4.712459 6.156884 5.253316 2.165485 21 C 3.860304 4.299793 4.535686 5.248458 2.539622 22 H 4.079482 4.688232 4.686376 5.686908 3.265086 23 H 4.712049 5.244803 5.252779 6.156843 3.274759 11 12 13 14 15 11 C 0.000000 12 C 1.323273 0.000000 13 C 2.381258 1.484289 0.000000 14 H 2.160237 3.314186 3.697520 0.000000 15 H 1.071719 2.106562 3.386892 2.468088 0.000000 16 H 2.106551 1.071719 2.226765 4.237580 2.485503 17 H 3.314203 2.160193 1.078482 4.774040 4.237585 18 C 2.533985 2.912413 2.539704 2.200383 3.442089 19 H 3.432912 3.853974 3.265228 2.508546 4.296102 20 H 2.902580 3.387111 3.274778 2.534728 3.636284 21 C 2.912449 2.533997 1.539090 3.503938 3.964801 22 H 3.853967 3.432928 2.141555 4.166707 4.921334 23 H 3.387241 2.902645 2.165494 4.173785 4.352950 16 17 18 19 20 16 H 0.000000 17 H 2.467991 0.000000 18 C 3.964752 3.503956 0.000000 19 H 4.921338 4.166889 1.082913 0.000000 20 H 4.352778 4.173618 1.082962 1.746424 0.000000 21 C 3.442098 2.200323 1.557610 2.187286 2.181823 22 H 4.296139 2.508662 2.187271 2.318604 2.896618 23 H 3.636333 2.534420 2.181816 2.896575 2.303231 21 22 23 21 C 0.000000 22 H 1.082917 0.000000 23 H 1.082957 1.746420 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2633535 0.9204663 0.6831652 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 831.5986660083 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= 3.22D-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\endo\JOH_endo_IRC_50_steps.chk" B after Tr= -0.000244 0.000000 0.000213 Rot= 1.000000 0.000000 0.000026 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) = -605.683130079 A.U. after 12 cycles NFock= 12 Conv=0.46D-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= 8.44D-02 4.94D-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= 4.10D-03 2.18D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-04 2.19D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.88D-06 2.36D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.34D-08 2.46D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.02D-10 1.42D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-12 1.36D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.03D-15 8.84D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.004933707 0.000006082 -0.011244942 2 6 -0.036167399 0.012251818 0.034670649 3 1 0.000525814 -0.001587800 0.000883545 4 6 -0.036111847 -0.012231427 0.034622737 5 1 0.000525718 0.001590708 0.000880546 6 6 -0.004701225 -0.000289169 0.006364700 7 6 -0.004699502 0.000293251 0.006377305 8 8 0.002949300 0.001690614 -0.001654819 9 8 0.002950835 -0.001682547 -0.001655759 10 6 0.034550324 -0.011681975 -0.035966172 11 6 0.002745352 -0.002433740 -0.000125324 12 6 0.002741299 0.002423178 -0.000118386 13 6 0.034469310 0.011662081 -0.035903882 14 1 0.001265329 -0.000862378 -0.001755573 15 1 -0.004468614 0.000667707 0.001317981 16 1 -0.004467557 -0.000671358 0.001318259 17 1 0.001258922 0.000860551 -0.001750929 18 6 0.001058991 -0.000360837 -0.000047591 19 1 -0.001795661 -0.000158870 -0.000042378 20 1 0.001594997 0.000593936 0.001958109 21 6 0.001045339 0.000355992 -0.000042885 22 1 -0.001795499 0.000156255 -0.000041761 23 1 0.001592068 -0.000592069 0.001956571 ------------------------------------------------------------------- Cartesian Forces: Max 0.036167399 RMS 0.012606710 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 = 0.000006142 at pt 29 Maximum DWI gradient std dev = 0.002224520 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27562 NET REACTION COORDINATE UP TO THIS POINT = 3.03200 # 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 1.929326 0.000368 0.315315 2 6 0 0.100414 0.761554 -0.942692 3 1 0 -0.021908 1.260379 -1.890358 4 6 0 0.100682 -0.761681 -0.942515 5 1 0 -0.021313 -1.260690 -1.890134 6 6 0 1.365612 -1.151202 -0.220516 7 6 0 1.365170 1.151656 -0.220785 8 8 0 1.799973 -2.237845 -0.000796 9 8 0 1.799211 2.238463 -0.001274 10 6 0 -1.174424 1.305436 0.130531 11 6 0 -0.883229 0.660668 1.444138 12 6 0 -0.882801 -0.660880 1.444015 13 6 0 -1.173529 -1.305698 0.130275 14 1 0 -1.130106 2.382994 0.160830 15 1 0 -0.537519 1.246133 2.272561 16 1 0 -0.536739 -1.246259 2.272351 17 1 0 -1.128865 -2.383244 0.160679 18 6 0 -2.462103 0.778210 -0.534399 19 1 0 -2.500112 1.158374 -1.547949 20 1 0 -3.333314 1.153500 -0.012419 21 6 0 -2.461524 -0.779123 -0.534621 22 1 0 -2.499175 -1.159006 -1.548294 23 1 0 -3.332507 -1.155202 -0.012838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.346679 0.000000 3 H 3.203113 1.077896 0.000000 4 C 2.346656 1.523234 2.236551 0.000000 5 H 3.203009 2.236500 2.521069 1.077903 0.000000 6 C 1.389606 2.404350 3.244889 1.507666 2.173285 7 C 1.389654 1.507626 2.173311 2.404305 3.244760 8 O 2.264124 3.573802 4.373473 2.439977 2.800270 9 O 2.264117 2.439967 2.800315 3.573766 4.373348 10 C 3.372033 1.752948 2.326867 2.655239 3.463777 11 C 3.101725 2.583542 3.495767 2.947417 3.943587 12 C 3.101494 2.947270 3.943401 2.583200 3.495494 13 C 3.371611 2.654755 3.463227 1.752269 2.326302 14 H 3.880836 2.315385 2.587612 3.552631 4.325772 15 H 3.386453 3.313552 4.194752 3.843869 4.886579 16 H 3.386081 3.843667 4.886351 3.313078 4.194300 17 H 3.880470 3.552226 4.325286 2.314798 2.587013 18 C 4.540010 2.594894 2.832960 3.017562 3.457251 19 H 4.942940 2.699359 2.503826 3.288965 3.480432 20 H 5.397453 3.579039 3.808344 4.040460 4.508157 21 C 4.539775 3.017240 3.456779 2.594529 2.832658 22 H 4.942550 3.288338 3.479552 2.698905 2.503396 23 H 5.397213 4.040239 4.507791 3.578539 3.807805 6 7 8 9 10 6 C 0.000000 7 C 2.302858 0.000000 8 O 1.190688 3.424349 0.000000 9 O 3.424311 1.190683 4.476308 0.000000 10 C 3.551068 2.568387 4.628080 3.119362 0.000000 11 C 3.333351 2.840482 4.205803 3.431347 1.492007 12 C 2.840148 3.333200 3.430972 4.205739 2.382579 13 C 2.567910 3.550610 3.118941 4.627696 2.611134 14 H 4.343337 2.808599 5.473905 2.937357 1.078894 15 H 3.947728 3.137822 4.771805 3.408130 2.235500 16 H 3.137254 3.947529 3.407442 4.771721 3.391929 17 H 2.808140 4.342953 2.936887 5.473576 3.689085 18 C 4.297970 3.858217 5.248486 4.536007 1.542146 19 H 4.694682 4.086786 5.693744 4.694995 2.143915 20 H 5.237830 4.703103 6.152397 5.245959 2.168946 21 C 3.857988 4.297673 4.535768 5.248252 2.538590 22 H 4.086518 4.694103 4.694818 5.693170 3.262957 23 H 4.702708 5.237653 5.245437 6.152368 3.276067 11 12 13 14 15 11 C 0.000000 12 C 1.321548 0.000000 13 C 2.382667 1.492054 0.000000 14 H 2.161998 3.312535 3.689074 0.000000 15 H 1.071714 2.107702 3.392011 2.470429 0.000000 16 H 2.107691 1.071713 2.235514 4.240528 2.492393 17 H 3.312552 2.161952 1.078900 4.766238 4.240532 18 C 2.534022 2.911922 2.538677 2.198384 3.435404 19 H 3.437239 3.857101 3.263114 2.509290 4.296018 20 H 2.892639 3.379081 3.276077 2.528991 3.611950 21 C 2.911958 2.534037 1.542173 3.500758 3.960269 22 H 3.857090 3.437253 2.143933 4.164278 4.922573 23 H 3.379220 2.892721 2.168943 4.171278 4.336060 16 17 18 19 20 16 H 0.000000 17 H 2.470325 0.000000 18 C 3.960220 3.500778 0.000000 19 H 4.922580 4.164468 1.083169 0.000000 20 H 4.335879 4.171105 1.082735 1.747027 0.000000 21 C 3.435419 2.198323 1.557333 2.186829 2.183516 22 H 4.296056 2.509402 2.186815 2.317380 2.898686 23 H 3.612022 2.528683 2.183509 2.898635 2.308702 21 22 23 21 C 0.000000 22 H 1.083172 0.000000 23 H 1.082730 1.747021 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2667097 0.9232425 0.6842163 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 832.5814989820 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= 3.21D-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\endo\JOH_endo_IRC_50_steps.chk" B after Tr= -0.000285 0.000000 0.000231 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) = -605.691450053 A.U. after 12 cycles NFock= 12 Conv=0.70D-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= 8.44D-02 5.28D-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= 4.14D-03 2.34D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-04 2.14D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.86D-06 2.37D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.24D-08 2.41D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.91D-10 1.42D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-12 1.40D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.76D-15 8.89D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 0.005488057 0.000006224 -0.011809707 2 6 -0.032756576 0.009775701 0.032432600 3 1 0.000085006 -0.001476288 0.001091753 4 6 -0.032699686 -0.009751765 0.032380179 5 1 0.000085618 0.001479650 0.001087898 6 6 -0.005226015 -0.000132625 0.006815210 7 6 -0.005225844 0.000137560 0.006829542 8 8 0.002789870 0.001882382 -0.001859387 9 8 0.002792076 -0.001873753 -0.001860197 10 6 0.031414187 -0.010543844 -0.032379580 11 6 0.002328918 -0.001644533 -0.001439593 12 6 0.002323091 0.001633587 -0.001429403 13 6 0.031327863 0.010518938 -0.032312217 14 1 0.001344330 -0.000805753 -0.001765056 15 1 -0.004409441 0.000642623 0.001073058 16 1 -0.004408651 -0.000646023 0.001073844 17 1 0.001337846 0.000803584 -0.001760226 18 6 0.001803785 -0.000302522 -0.000026492 19 1 -0.001740048 -0.000108465 0.000003279 20 1 0.001650680 0.000536020 0.001936749 21 6 0.001787513 0.000297454 -0.000021126 22 1 -0.001739638 0.000105753 0.000003916 23 1 0.001647061 -0.000533904 0.001934955 ------------------------------------------------------------------- Cartesian Forces: Max 0.032756576 RMS 0.011527650 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 = 0.000006086 at pt 29 Maximum DWI gradient std dev = 0.002285718 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27562 NET REACTION COORDINATE UP TO THIS POINT = 3.30762 # 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 1.931238 0.000371 0.311309 2 6 0 0.086752 0.765329 -0.928869 3 1 0 -0.022420 1.253121 -1.884644 4 6 0 0.087045 -0.765445 -0.928716 5 1 0 -0.021820 -1.253412 -1.884442 6 6 0 1.363210 -1.151229 -0.217432 7 6 0 1.362769 1.151685 -0.217694 8 8 0 1.800861 -2.237190 -0.001443 9 8 0 1.800101 2.237811 -0.001920 10 6 0 -1.161289 1.301046 0.117051 11 6 0 -0.882333 0.660027 1.443195 12 6 0 -0.881908 -0.660244 1.443077 13 6 0 -1.160434 -1.301320 0.116826 14 1 0 -1.122926 2.379061 0.151637 15 1 0 -0.560248 1.249745 2.278092 16 1 0 -0.559465 -1.249888 2.277887 17 1 0 -1.121720 -2.379324 0.151512 18 6 0 -2.461138 0.778085 -0.534392 19 1 0 -2.509045 1.157982 -1.547889 20 1 0 -3.324710 1.156150 -0.002271 21 6 0 -2.460567 -0.779002 -0.534612 22 1 0 -2.508104 -1.158627 -1.548231 23 1 0 -3.323924 -1.157841 -0.002700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.350602 0.000000 3 H 3.195054 1.078594 0.000000 4 C 2.350571 1.530774 2.236155 0.000000 5 H 3.194953 2.236118 2.506533 1.078599 0.000000 6 C 1.388670 2.410121 3.237355 1.511076 2.169717 7 C 1.388714 1.511045 2.169737 2.410064 3.237224 8 O 2.263071 3.579583 4.364983 2.441933 2.799227 9 O 2.263062 2.441925 2.799258 3.579533 4.364851 10 C 3.360538 1.714220 2.303498 2.631036 3.439422 11 C 3.103626 2.564548 3.487940 2.932171 3.933815 12 C 3.103402 2.932012 3.933626 2.564242 3.487690 13 C 3.360157 2.630588 3.438914 1.713629 2.303001 14 H 3.874478 2.288001 2.573965 3.538235 4.307309 15 H 3.411257 3.307245 4.197337 3.842342 4.886961 16 H 3.410891 3.842133 4.886731 3.306806 4.196911 17 H 3.874149 3.537863 4.306860 2.287490 2.573435 18 C 4.540156 2.578279 2.827752 3.005197 3.449622 19 H 4.951039 2.697318 2.511127 3.289776 3.480571 20 H 5.390654 3.556600 3.802348 4.023791 4.500849 21 C 4.539929 3.004868 3.449155 2.577950 2.827472 22 H 4.950649 3.289149 3.479703 2.696885 2.510704 23 H 5.390434 4.023566 4.500486 3.556148 3.801839 6 7 8 9 10 6 C 0.000000 7 C 2.302914 0.000000 8 O 1.190589 3.423911 0.000000 9 O 3.423874 1.190583 4.475002 0.000000 10 C 3.535340 2.550535 4.616004 3.108298 0.000000 11 C 3.328783 2.835624 4.204804 3.431212 1.499127 12 C 2.835298 3.328637 3.430838 4.204749 2.383917 13 C 2.550105 3.534924 3.107911 4.615660 2.602367 14 H 4.333593 2.796701 5.466420 2.930464 1.079251 15 H 3.961314 3.152231 4.788511 3.427241 2.243653 16 H 3.151671 3.961119 3.426551 4.788436 3.396862 17 H 2.796285 4.333245 2.930030 5.466124 3.680744 18 C 4.295155 3.855144 5.247910 4.535690 1.545145 19 H 4.700737 4.093946 5.700349 4.703699 2.146844 20 H 5.229425 4.692428 6.147051 5.237717 2.171548 21 C 3.854922 4.294867 4.535455 5.247686 2.537595 22 H 4.093673 4.700162 4.703513 5.699781 3.261452 23 H 4.692055 5.229265 5.237215 6.147038 3.276806 11 12 13 14 15 11 C 0.000000 12 C 1.320271 0.000000 13 C 2.384005 1.499165 0.000000 14 H 2.163582 3.311085 3.680737 0.000000 15 H 1.071708 2.109212 3.396944 2.472604 0.000000 16 H 2.109201 1.071708 2.243657 4.243548 2.499633 17 H 3.311103 2.163535 1.079256 4.758385 4.243552 18 C 2.533262 2.910866 2.537685 2.196490 3.427231 19 H 3.441037 3.859974 3.261624 2.510129 4.294690 20 H 2.881096 3.369807 3.276803 2.523301 3.584838 21 C 2.910901 2.533282 1.545165 3.497653 3.954532 22 H 3.859957 3.441050 2.146856 4.162152 4.922921 23 H 3.369959 2.881200 2.171534 4.168679 4.316988 16 17 18 19 20 16 H 0.000000 17 H 2.472494 0.000000 18 C 3.954485 3.497676 0.000000 19 H 4.922932 4.162351 1.083417 0.000000 20 H 4.316795 4.168500 1.082517 1.747641 0.000000 21 C 3.427255 2.196431 1.557087 2.186546 2.185164 22 H 4.294730 2.510237 2.186534 2.316609 2.900867 23 H 3.584939 2.522995 2.185156 2.900805 2.313991 21 22 23 21 C 0.000000 22 H 1.083420 0.000000 23 H 1.082513 1.747634 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2703612 0.9261682 0.6853109 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 833.6676843892 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= 3.20D-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\endo\JOH_endo_IRC_50_steps.chk" B after Tr= -0.000328 0.000000 0.000249 Rot= 1.000000 0.000000 0.000017 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) = -605.698963363 A.U. after 12 cycles NFock= 12 Conv=0.68D-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= 8.44D-02 5.40D-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= 4.19D-03 2.46D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.31D-04 1.88D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.84D-06 2.52D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.15D-08 2.90D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.80D-10 1.43D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.08D-12 1.42D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.45D-15 8.77D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 0.005921144 0.000006320 -0.012164285 2 6 -0.028310771 0.007157824 0.029245428 3 1 -0.000249452 -0.001337513 0.001196385 4 6 -0.028256148 -0.007131645 0.029191314 5 1 -0.000248201 0.001341341 0.001191890 6 6 -0.005538168 0.000012203 0.007016051 7 6 -0.005539705 -0.000006155 0.007031962 8 8 0.002521399 0.002023225 -0.002004952 9 8 0.002524337 -0.002013906 -0.002005519 10 6 0.027269162 -0.009007425 -0.027892387 11 6 0.001765051 -0.001008837 -0.002572345 12 6 0.001756771 0.000997519 -0.002558659 13 6 0.027181220 0.008978286 -0.027823193 14 1 0.001354514 -0.000709141 -0.001694799 15 1 -0.004230521 0.000576334 0.000804078 16 1 -0.004230158 -0.000579341 0.000805466 17 1 0.001348064 0.000706670 -0.001689897 18 6 0.002472635 -0.000220541 0.000048520 19 1 -0.001626505 -0.000052079 0.000057170 20 1 0.001646108 0.000447252 0.001853614 21 6 0.002453390 0.000215176 0.000054718 22 1 -0.001625913 0.000049344 0.000057806 23 1 0.001641748 -0.000444911 0.001851634 ------------------------------------------------------------------- Cartesian Forces: Max 0.029245428 RMS 0.010132443 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 = 0.000006163 at pt 19 Maximum DWI gradient std dev = 0.002561279 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27560 NET REACTION COORDINATE UP TO THIS POINT = 3.58322 # 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 1.933594 0.000373 0.306588 2 6 0 0.073492 0.768343 -0.914779 3 1 0 -0.024635 1.245614 -1.877675 4 6 0 0.073811 -0.768445 -0.914653 5 1 0 -0.024026 -1.245880 -1.877501 6 6 0 1.360347 -1.151186 -0.213840 7 6 0 1.359904 1.151645 -0.214094 8 8 0 1.801762 -2.236393 -0.002231 9 8 0 1.801003 2.237018 -0.002709 10 6 0 -1.148478 1.296860 0.103988 11 6 0 -0.881635 0.659573 1.441578 12 6 0 -0.881215 -0.659796 1.441468 13 6 0 -1.147667 -1.297150 0.103799 14 1 0 -1.114818 2.375212 0.141717 15 1 0 -0.585001 1.253458 2.282917 16 1 0 -0.584217 -1.253617 2.282722 17 1 0 -1.113650 -2.375491 0.141622 18 6 0 -2.459711 0.777988 -0.534328 19 1 0 -2.518486 1.157891 -1.547501 20 1 0 -3.315047 1.158587 0.008758 21 6 0 -2.459151 -0.778907 -0.534544 22 1 0 -2.517542 -1.158553 -1.547838 23 1 0 -3.314289 -1.160263 0.008316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.354037 0.000000 3 H 3.186894 1.079160 0.000000 4 C 2.353997 1.536788 2.234622 0.000000 5 H 3.186796 2.234601 2.491495 1.079163 0.000000 6 C 1.387640 2.414932 3.229732 1.514200 2.166385 7 C 1.387680 1.514178 2.166398 2.414863 3.229599 8 O 2.261829 3.584425 4.356305 2.444013 2.798438 9 O 2.261819 2.444007 2.798452 3.584361 4.356163 10 C 3.349790 1.676433 2.278736 2.607126 3.414121 11 C 3.106165 2.544900 3.477835 2.916151 3.922058 12 C 3.105950 2.915981 3.921866 2.544639 3.477618 13 C 3.349456 2.606721 3.413662 1.675943 2.278322 14 H 3.867798 2.260596 2.557818 3.522973 4.287118 15 H 3.437938 3.300637 4.198166 3.840127 4.885741 16 H 3.437582 3.839911 4.885509 3.300243 4.197778 17 H 3.867511 3.522638 4.286714 2.260172 2.557374 18 C 4.540149 2.561631 2.820079 2.992463 3.439872 19 H 4.959688 2.696375 2.517142 3.291090 3.479849 20 H 5.383158 3.533753 3.793813 4.006308 4.491131 21 C 4.539932 2.992130 3.439411 2.561345 2.819828 22 H 4.959296 3.290464 3.478994 2.695964 2.516730 23 H 5.382965 4.006081 4.490771 3.533358 3.793346 6 7 8 9 10 6 C 0.000000 7 C 2.302831 0.000000 8 O 1.190505 3.423292 0.000000 9 O 3.423256 1.190499 4.473411 0.000000 10 C 3.519679 2.532636 4.604246 3.097534 0.000000 11 C 3.323513 2.829820 4.203787 3.430866 1.505485 12 C 2.829507 3.323375 3.430495 4.203745 2.385118 13 C 2.532259 3.519313 3.097185 4.603949 2.594010 14 H 4.323002 2.783517 5.458394 2.922665 1.079537 15 H 3.974982 3.166715 4.805996 3.447389 2.251026 16 H 3.166172 3.974794 3.446702 4.805934 3.401501 17 H 2.783153 4.322695 2.922272 5.458138 3.672709 18 C 4.291534 3.851185 5.246882 4.534873 1.547904 19 H 4.706998 4.101210 5.707326 4.712630 2.150268 20 H 5.219569 4.680265 6.140664 5.228490 2.173065 21 C 3.850974 4.291258 4.534645 5.246671 2.536611 22 H 4.100930 4.706429 4.712434 5.706764 3.260663 23 H 4.679920 5.219431 5.228016 6.140672 3.276789 11 12 13 14 15 11 C 0.000000 12 C 1.319369 0.000000 13 C 2.385203 1.505515 0.000000 14 H 2.165048 3.309864 3.672705 0.000000 15 H 1.071700 2.111000 3.401580 2.474626 0.000000 16 H 2.110990 1.071700 2.251017 4.246628 2.507076 17 H 3.309884 2.165002 1.079540 4.750703 4.246632 18 C 2.531511 2.909062 2.536703 2.194743 3.417232 19 H 3.444154 3.862457 3.260853 2.511098 4.291806 20 H 2.867661 3.358975 3.276769 2.517709 3.554426 21 C 2.909096 2.531539 1.547917 3.494714 3.947281 22 H 3.862432 3.444165 2.150272 4.160496 4.922113 23 H 3.359144 2.867793 2.173040 4.165940 4.295215 16 17 18 19 20 16 H 0.000000 17 H 2.474512 0.000000 18 C 3.947236 3.494741 0.000000 19 H 4.922132 4.160707 1.083651 0.000000 20 H 4.295006 4.165754 1.082312 1.748271 0.000000 21 C 3.417268 2.194687 1.556895 2.186501 2.186691 22 H 4.291850 2.511200 2.186490 2.316444 2.903127 23 H 3.554565 2.517411 2.186683 2.903051 2.318850 21 22 23 21 C 0.000000 22 H 1.083654 0.000000 23 H 1.082308 1.748263 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2743533 0.9292556 0.6864505 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 834.8673649983 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= 3.17D-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\endo\JOH_endo_IRC_50_steps.chk" B after Tr= -0.000373 0.000000 0.000269 Rot= 1.000000 0.000000 0.000014 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) = -605.705458849 A.U. after 12 cycles NFock= 12 Conv=0.63D-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= 8.44D-02 4.62D-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= 4.25D-03 2.55D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.31D-04 1.98D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.85D-06 2.81D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.06D-08 2.87D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.71D-10 1.45D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.02D-12 1.42D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.18D-15 8.59D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 0.006221826 0.000006390 -0.012246958 2 6 -0.022896928 0.004528133 0.025080850 3 1 -0.000440481 -0.001177218 0.001185323 4 6 -0.022849195 -0.004501745 0.025029158 5 1 -0.000438860 0.001181392 0.001180580 6 6 -0.005537502 0.000149284 0.006902774 7 6 -0.005540545 -0.000141957 0.006919890 8 8 0.002132416 0.002088777 -0.002064598 9 8 0.002136056 -0.002078640 -0.002064750 10 6 0.022179002 -0.007085844 -0.022582453 11 6 0.001027158 -0.000513146 -0.003420358 12 6 0.001015935 0.000501496 -0.003403373 13 6 0.022094611 0.007054074 -0.022515990 14 1 0.001279051 -0.000573483 -0.001533256 15 1 -0.003915994 0.000465634 0.000524990 16 1 -0.003916231 -0.000468109 0.000527011 17 1 0.001272873 0.000570826 -0.001528511 18 6 0.002986393 -0.000118847 0.000187560 19 1 -0.001449935 0.000005495 0.000116035 20 1 0.001565274 0.000329177 0.001698402 21 6 0.002964148 0.000113142 0.000194660 22 1 -0.001449292 -0.000008155 0.000116640 23 1 0.001560221 -0.000326676 0.001696374 ------------------------------------------------------------------- Cartesian Forces: Max 0.025080850 RMS 0.008441255 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 = 0.000006287 at pt 19 Maximum DWI gradient std dev = 0.003180335 at pt 72 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27557 NET REACTION COORDINATE UP TO THIS POINT = 3.85879 # 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 1.936608 0.000376 0.300825 2 6 0 0.060883 0.770433 -0.900399 3 1 0 -0.028161 1.237647 -1.869576 4 6 0 0.061229 -0.770519 -0.900305 5 1 0 -0.027539 -1.237881 -1.869437 6 6 0 1.356957 -1.151044 -0.209619 7 6 0 1.356512 1.151508 -0.209862 8 8 0 1.802654 -2.235409 -0.003200 9 8 0 1.801897 2.236039 -0.003678 10 6 0 -1.136206 1.293038 0.091510 11 6 0 -0.881317 0.659279 1.439157 12 6 0 -0.880905 -0.659510 1.439059 13 6 0 -1.135446 -1.293348 0.091361 14 1 0 -1.105797 2.371624 0.131125 15 1 0 -0.612441 1.257147 2.286963 16 1 0 -0.611661 -1.257323 2.286786 17 1 0 -1.104674 -2.371923 0.131064 18 6 0 -2.457702 0.777934 -0.534136 19 1 0 -2.528505 1.158214 -1.546625 20 1 0 -3.304180 1.160608 0.020868 21 6 0 -2.457157 -0.778857 -0.534348 22 1 0 -2.527557 -1.158896 -1.546957 23 1 0 -3.303461 -1.162264 0.020410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356750 0.000000 3 H 3.178333 1.079593 0.000000 4 C 2.356701 1.540952 2.231638 0.000000 5 H 3.178237 2.231632 2.475529 1.079595 0.000000 6 C 1.386476 2.418483 3.221778 1.516824 2.163184 7 C 1.386513 1.516810 2.163190 2.418400 3.221641 8 O 2.260334 3.588011 4.347110 2.446071 2.797769 9 O 2.260322 2.446066 2.797763 3.587932 4.346955 10 C 3.340205 1.640129 2.253151 2.583760 3.388217 11 C 3.109767 2.524603 3.465559 2.899275 3.908318 12 C 3.109567 2.899097 3.908125 2.524393 3.465385 13 C 3.339927 2.583406 3.387815 1.639751 2.252835 14 H 3.861068 2.233606 2.539687 3.506973 4.265375 15 H 3.467257 3.293863 4.197449 3.837178 4.882923 16 H 3.466918 3.836960 4.882693 3.293525 4.197114 17 H 3.860831 3.506685 4.265025 2.233281 2.539345 18 C 4.540013 2.545088 2.810232 2.979396 3.428153 19 H 4.968994 2.696834 2.522366 3.293094 3.478551 20 H 5.374977 3.510644 3.783122 3.987955 4.479105 21 C 4.539811 2.979063 3.427702 2.544850 2.810020 22 H 4.968599 3.292471 3.477712 2.696444 2.521968 23 H 5.374820 3.987734 4.478751 3.510316 3.782712 6 7 8 9 10 6 C 0.000000 7 C 2.302552 0.000000 8 O 1.190422 3.422420 0.000000 9 O 3.422384 1.190415 4.471448 0.000000 10 C 3.504294 2.514855 4.593017 3.087193 0.000000 11 C 3.317469 2.823018 4.202774 3.430391 1.510884 12 C 2.822724 3.317342 3.430023 4.202751 2.386107 13 C 2.514540 3.503985 3.086884 4.592776 2.586387 14 H 4.311664 2.769101 5.449944 2.913973 1.079741 15 H 3.988839 3.181520 4.824467 3.469048 2.257350 16 H 3.181004 3.988661 3.468372 4.824423 3.405689 17 H 2.768796 4.311407 2.913626 5.449736 3.665310 18 C 4.286944 3.846159 5.245261 4.533392 1.550199 19 H 4.713499 4.108569 5.714699 4.721735 2.154104 20 H 5.207980 4.666409 6.132966 5.218159 2.173164 21 C 3.845963 4.286685 4.533173 5.245069 2.535618 22 H 4.108282 4.712937 4.721525 5.714146 3.260738 23 H 4.666105 5.207870 5.217721 6.133003 3.275754 11 12 13 14 15 11 C 0.000000 12 C 1.318789 0.000000 13 C 2.386187 1.510904 0.000000 14 H 2.166440 3.308933 3.665308 0.000000 15 H 1.071688 2.112957 3.405764 2.476509 0.000000 16 H 2.112948 1.071687 2.257330 4.249741 2.514470 17 H 3.308954 2.166398 1.079743 4.743547 4.249746 18 C 2.528430 2.906206 2.535709 2.193187 3.404884 19 H 3.446311 3.864326 3.260946 2.512232 4.286897 20 H 2.851867 3.346095 3.275710 2.512291 3.519938 21 C 2.906239 2.528467 1.550204 3.492071 3.938030 22 H 3.864291 3.446323 2.154098 4.159559 4.919743 23 H 3.346289 2.852035 2.173133 4.162974 4.269942 16 17 18 19 20 16 H 0.000000 17 H 2.476394 0.000000 18 C 3.937987 3.492102 0.000000 19 H 4.919771 4.159784 1.083863 0.000000 20 H 4.269711 4.162781 1.082125 1.748917 0.000000 21 C 3.404934 2.193135 1.556791 2.186788 2.187975 22 H 4.286949 2.512327 2.186777 2.317110 2.905394 23 H 3.520125 2.512008 2.187967 2.905301 2.322872 21 22 23 21 C 0.000000 22 H 1.083865 0.000000 23 H 1.082122 1.748908 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2787530 0.9325112 0.6876292 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 836.1913886309 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= 3.14D-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\endo\JOH_endo_IRC_50_steps.chk" B after Tr= -0.000422 0.000000 0.000293 Rot= 1.000000 0.000000 0.000012 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) = -605.710738683 A.U. after 12 cycles NFock= 12 Conv=0.60D-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= 8.45D-02 4.42D-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 2.62D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.32D-04 2.11D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.87D-06 3.07D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.98D-08 2.56D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.62D-10 1.48D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 9.78D-13 1.42D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.97D-15 8.41D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-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 0.006384790 0.000006433 -0.011956161 2 6 -0.016651549 0.002069623 0.019943332 3 1 -0.000461469 -0.000993575 0.001053294 4 6 -0.016616267 -0.002045903 0.019899609 5 1 -0.000459957 0.000997775 0.001048898 6 6 -0.005094427 0.000282636 0.006383006 7 6 -0.005098245 -0.000274082 0.006400541 8 8 0.001611315 0.002037899 -0.001996725 9 8 0.001615474 -0.002026840 -0.001996197 10 6 0.016284405 -0.004828666 -0.016592070 11 6 0.000083290 -0.000141300 -0.003848714 12 6 0.000068962 0.000129431 -0.003829330 13 6 0.016210369 0.004796980 -0.016534294 14 1 0.001102311 -0.000403271 -0.001270448 15 1 -0.003442037 0.000307355 0.000250849 16 1 -0.003443050 -0.000309179 0.000253421 17 1 0.001096807 0.000400637 -0.001266234 18 6 0.003235921 -0.000004083 0.000394160 19 1 -0.001204263 0.000056560 0.000174231 20 1 0.001387831 0.000186830 0.001456924 21 6 0.003211264 -0.000001938 0.000402042 22 1 -0.001203787 -0.000059018 0.000174772 23 1 0.001382313 -0.000184304 0.001455095 ------------------------------------------------------------------- Cartesian Forces: Max 0.019943332 RMS 0.006498423 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 = 0.000006270 at pt 28 Maximum DWI gradient std dev = 0.004453172 at pt 72 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27548 NET REACTION COORDINATE UP TO THIS POINT = 4.13427 # 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 1.940764 0.000380 0.293378 2 6 0 0.049428 0.771344 -0.885742 3 1 0 -0.032206 1.228897 -1.860504 4 6 0 0.049798 -0.771412 -0.885679 5 1 0 -0.031571 -1.229091 -1.860405 6 6 0 1.353005 -1.150734 -0.204588 7 6 0 1.352557 1.151206 -0.204816 8 8 0 1.803482 -2.234172 -0.004405 9 8 0 1.802727 2.234809 -0.004882 10 6 0 -1.124890 1.289900 0.079957 11 6 0 -0.881816 0.659128 1.435729 12 6 0 -0.881418 -0.659369 1.435648 13 6 0 -1.124187 -1.290236 0.079852 14 1 0 -1.095994 2.368625 0.120057 15 1 0 -0.643664 1.260545 2.290165 16 1 0 -0.642898 -1.260736 2.290015 17 1 0 -1.094921 -2.368949 0.120034 18 6 0 -2.454935 0.777957 -0.533669 19 1 0 -2.539160 1.159118 -1.544989 20 1 0 -3.292001 1.161835 0.034313 21 6 0 -2.454412 -0.778885 -0.533874 22 1 0 -2.538209 -1.159823 -1.545314 23 1 0 -3.291336 -1.163466 0.033837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.358359 0.000000 3 H 3.168765 1.079898 0.000000 4 C 2.358303 1.542756 2.226711 0.000000 5 H 3.168673 2.226718 2.457988 1.079899 0.000000 6 C 1.385098 2.420262 3.213022 1.518591 2.159843 7 C 1.385130 1.518584 2.159840 2.420168 3.212881 8 O 2.258483 3.589789 4.336784 2.447799 2.796846 9 O 2.258470 2.447795 2.796814 3.589698 4.336614 10 C 3.332663 1.606392 2.227794 2.561513 3.362390 11 C 3.115425 2.503804 3.451323 2.881542 3.892659 12 C 3.115247 2.881365 3.892471 2.503653 3.451201 13 C 3.332448 2.561222 3.362058 1.606135 2.227588 14 H 3.854935 2.207925 2.520565 3.490584 4.242498 15 H 3.500634 3.287260 4.195585 3.833500 4.878543 16 H 3.500327 3.833289 4.878323 3.286990 4.195321 17 H 3.854757 3.490353 4.242215 2.207706 2.520343 18 C 4.539912 2.528999 2.798831 2.966166 3.414844 19 H 4.979155 2.699216 2.527694 3.296109 3.477216 20 H 5.366370 3.487712 3.771087 3.968810 4.465074 21 C 4.539732 2.965845 3.414413 2.528812 2.798665 22 H 4.978761 3.295498 3.476403 2.698844 2.527313 23 H 5.366263 3.968605 4.464736 3.487462 3.770747 6 7 8 9 10 6 C 0.000000 7 C 2.301940 0.000000 8 O 1.190311 3.421152 0.000000 9 O 3.421116 1.190304 4.468981 0.000000 10 C 3.489645 2.497613 4.582746 3.077498 0.000000 11 C 3.310689 2.815306 4.201904 3.430001 1.514951 12 C 2.815041 3.310581 3.429642 4.201908 2.386802 13 C 2.497368 3.489403 3.077232 4.582570 2.580136 14 H 4.299870 2.753734 5.441341 2.904497 1.079857 15 H 4.003092 3.197152 4.844236 3.493030 2.262180 16 H 3.196681 4.002935 3.492380 4.844221 3.409167 17 H 2.753501 4.299671 2.904202 5.441191 3.659191 18 C 4.281185 3.839851 5.242819 4.530974 1.551658 19 H 4.720279 4.116016 5.722443 4.730859 2.158174 20 H 5.194336 4.650722 6.123586 5.206637 2.171372 21 C 3.839677 4.280951 4.530768 5.242653 2.534618 22 H 4.115723 4.719730 4.730635 5.721904 3.261920 23 H 4.650474 5.194267 5.206250 6.123664 3.273320 11 12 13 14 15 11 C 0.000000 12 C 1.318497 0.000000 13 C 2.386874 1.514963 0.000000 14 H 2.167775 3.308409 3.659191 0.000000 15 H 1.071671 2.114899 3.409233 2.478268 0.000000 16 H 2.114891 1.071671 2.262152 4.252797 2.521282 17 H 3.308431 2.167738 1.079858 4.737574 4.252803 18 C 2.523362 2.901736 2.534703 2.191872 3.389341 19 H 3.446949 3.865126 3.262145 2.513566 4.279205 20 H 2.832962 3.330381 3.273247 2.507218 3.480273 21 C 2.901771 2.523412 1.551656 3.489949 3.925975 22 H 3.865080 3.446962 2.158155 4.159734 4.915118 23 H 3.330606 2.833177 2.171341 4.159643 4.239931 16 17 18 19 20 16 H 0.000000 17 H 2.478161 0.000000 18 C 3.925932 3.489983 0.000000 19 H 4.915156 4.159974 1.084041 0.000000 20 H 4.239669 4.159441 1.081964 1.749563 0.000000 21 C 3.389412 2.191829 1.556841 2.187554 2.188787 22 H 4.279269 2.513653 2.187544 2.318941 2.907494 23 H 3.480521 2.506962 2.188779 2.907380 2.325302 21 22 23 21 C 0.000000 22 H 1.084042 0.000000 23 H 1.081962 1.749553 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2836478 0.9359009 0.6888104 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 837.6425225502 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= 3.09D-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\endo\JOH_endo_IRC_50_steps.chk" B after Tr= -0.000479 0.000000 0.000329 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) = -605.714644775 A.U. after 12 cycles NFock= 12 Conv=0.58D-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= 8.46D-02 4.47D-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= 4.41D-03 2.68D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-04 2.10D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.90D-06 3.29D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.93D-08 2.17D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.55D-10 1.51D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 9.42D-13 1.41D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.82D-15 8.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 466 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 0.006408803 0.000006367 -0.011116943 2 6 -0.009937070 0.000096637 0.013973183 3 1 -0.000307098 -0.000772906 0.000807233 4 6 -0.009919588 -0.000079109 0.013943814 5 1 -0.000306327 0.000776538 0.000803966 6 6 -0.004033392 0.000405351 0.005315546 7 6 -0.004036482 -0.000396054 0.005331922 8 8 0.000957069 0.001793919 -0.001729519 9 8 0.000961269 -0.001781975 -0.001727898 10 6 0.009947459 -0.002393853 -0.010257204 11 6 -0.001085834 0.000119043 -0.003654855 12 6 -0.001102804 -0.000130883 -0.003635156 13 6 0.009891553 0.002366277 -0.010214815 14 1 0.000814524 -0.000212104 -0.000903659 15 1 -0.002776356 0.000102334 0.000000549 16 1 -0.002778272 -0.000103445 0.000003353 17 1 0.000810273 0.000209811 -0.000900504 18 6 0.003056242 0.000110073 0.000644809 19 1 -0.000885403 0.000087097 0.000220158 20 1 0.001090679 0.000035759 0.001111800 21 6 0.003030925 -0.000116240 0.000653037 22 1 -0.000885420 -0.000089201 0.000220615 23 1 0.001085251 -0.000033436 0.001110568 ------------------------------------------------------------------- Cartesian Forces: Max 0.013973183 RMS 0.004421682 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 = 0.000005692 at pt 28 Maximum DWI gradient std dev = 0.007205476 at pt 73 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27521 NET REACTION COORDINATE UP TO THIS POINT = 4.40948 # 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 1.947330 0.000387 0.282882 2 6 0 0.040308 0.770766 -0.871048 3 1 0 -0.034920 1.219130 -1.850801 4 6 0 0.040689 -0.770815 -0.871014 5 1 0 -0.034282 -1.219277 -1.850742 6 6 0 1.348765 -1.150099 -0.198619 7 6 0 1.348315 1.150583 -0.198828 8 8 0 1.804073 -2.232646 -0.005867 9 8 0 1.803322 2.233296 -0.006341 10 6 0 -1.115478 1.288150 0.070152 11 6 0 -0.884370 0.659112 1.431119 12 6 0 -0.883996 -0.659368 1.431062 13 6 0 -1.114836 -1.288518 0.070092 14 1 0 -1.086082 2.366920 0.109312 15 1 0 -0.680185 1.262968 2.292561 16 1 0 -0.679456 -1.263174 2.292456 17 1 0 -1.085063 -2.367275 0.109327 18 6 0 -2.451247 0.778119 -0.532606 19 1 0 -2.550246 1.160769 -1.542152 20 1 0 -3.278870 1.161573 0.049101 21 6 0 -2.450756 -0.779056 -0.532800 22 1 0 -2.549302 -1.161502 -1.542467 23 1 0 -3.278280 -1.163169 0.048612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.358340 0.000000 3 H 3.157095 1.080095 0.000000 4 C 2.358284 1.541580 2.219365 0.000000 5 H 3.157010 2.219377 2.438407 1.080096 0.000000 6 C 1.383380 2.419491 3.202738 1.518892 2.155716 7 C 1.383407 1.518888 2.155702 2.419398 3.202597 8 O 2.256176 3.588855 4.324399 2.448459 2.794643 9 O 2.256163 2.448455 2.794584 3.588762 4.324218 10 C 3.329321 1.577779 2.205092 2.542017 3.338564 11 C 3.125842 2.483439 3.436013 2.863606 3.875772 12 C 3.125700 2.863448 3.875605 2.483348 3.435950 13 C 3.329177 2.541801 3.338316 1.577637 2.204993 14 H 3.851259 2.185765 2.502880 3.475058 4.220059 15 H 3.540728 3.281737 4.193536 3.829378 4.872955 16 H 3.540477 3.829194 4.872764 3.281549 4.193359 17 H 3.851149 3.474894 4.219858 2.185651 2.502780 18 C 4.540635 2.514447 2.787609 2.953550 3.401292 19 H 4.990533 2.704340 2.534864 3.300664 3.477056 20 H 5.358747 3.466461 3.759808 3.949710 4.450303 21 C 4.540488 2.953263 3.400903 2.514311 2.787492 22 H 4.990149 3.300083 3.476291 2.703987 2.534502 23 H 5.358707 3.949545 4.450000 3.466296 3.759550 6 7 8 9 10 6 C 0.000000 7 C 2.300682 0.000000 8 O 1.190112 3.419238 0.000000 9 O 3.419203 1.190105 4.465942 0.000000 10 C 3.477037 2.482247 4.574446 3.068965 0.000000 11 C 3.303964 2.807695 4.201775 3.430457 1.517014 12 C 2.807472 3.303888 3.430114 4.201823 2.387151 13 C 2.482075 3.476873 3.068742 4.574349 2.576668 14 H 4.288674 2.738743 5.433439 2.894804 1.079880 15 H 4.018148 3.214726 4.865555 3.520553 2.264777 16 H 3.214331 4.018030 3.519954 4.865589 3.411451 17 H 2.738588 4.288544 2.894564 5.433359 3.655761 18 C 4.274302 3.832336 5.239265 4.527234 1.551685 19 H 4.727311 4.123517 5.730229 4.739471 2.162015 20 H 5.178822 4.633835 6.112287 5.194261 2.167195 21 C 3.832194 4.274106 4.527047 5.239141 2.533744 22 H 4.123225 4.726788 4.739237 5.729719 3.264536 23 H 4.633663 5.178808 5.193944 6.112420 3.269120 11 12 13 14 15 11 C 0.000000 12 C 1.318480 0.000000 13 C 2.387210 1.517022 0.000000 14 H 2.168979 3.308517 3.655761 0.000000 15 H 1.071641 2.116387 3.411506 2.479927 0.000000 16 H 2.116381 1.071641 2.264751 4.255472 2.526142 17 H 3.308539 2.168953 1.079880 4.734194 4.255479 18 C 2.515052 2.894588 2.533817 2.190895 3.369467 19 H 3.444872 3.863844 3.264772 2.515135 4.267621 20 H 2.809996 3.310750 3.269010 2.502959 3.434612 21 C 2.894628 2.515118 1.551681 3.488811 3.909916 22 H 3.863788 3.444889 2.161984 4.161628 4.907046 23 H 3.311018 2.810264 2.167178 4.155832 4.203754 16 17 18 19 20 16 H 0.000000 17 H 2.479840 0.000000 18 C 3.909871 3.488845 0.000000 19 H 4.907093 4.161878 1.084160 0.000000 20 H 4.203449 4.155620 1.081842 1.750137 0.000000 21 C 3.369561 2.190864 1.557175 2.188974 2.188703 22 H 4.267704 2.515215 2.188965 2.322271 2.908958 23 H 3.434927 2.502750 2.188698 2.908822 2.324742 21 22 23 21 C 0.000000 22 H 1.084161 0.000000 23 H 1.081840 1.750127 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2890270 0.9391590 0.6898179 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 839.1548761112 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= 3.04D-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\endo\JOH_endo_IRC_50_steps.chk" B after Tr= -0.000546 0.000000 0.000386 Rot= 1.000000 0.000000 0.000026 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) = -605.717135335 A.U. after 12 cycles NFock= 12 Conv=0.56D-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= 8.47D-02 4.49D-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= 4.54D-03 2.74D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-04 2.16D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.94D-06 3.46D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.91D-08 2.07D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.50D-10 1.54D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 9.20D-13 1.39D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.73D-15 8.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 466 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 0.006276137 0.000005874 -0.009462858 2 6 -0.003756740 -0.000856370 0.007762857 3 1 -0.000039238 -0.000491588 0.000487979 4 6 -0.003757777 0.000865013 0.007751938 5 1 -0.000039656 0.000493806 0.000486566 6 6 -0.002179715 0.000461966 0.003527866 7 6 -0.002179832 -0.000453186 0.003540075 8 8 0.000239557 0.001213659 -0.001139853 9 8 0.000242794 -0.001201454 -0.001136594 10 6 0.004107871 -0.000243954 -0.004423689 11 6 -0.002378437 0.000265523 -0.002551754 12 6 -0.002396294 -0.000276802 -0.002535617 13 6 0.004075370 0.000225155 -0.004401054 14 1 0.000437132 -0.000038052 -0.000465452 15 1 -0.001903964 -0.000120283 -0.000191183 16 1 -0.001906682 0.000119837 -0.000188929 17 1 0.000434699 0.000036479 -0.000463854 18 6 0.002217387 0.000189700 0.000811225 19 1 -0.000509953 0.000073026 0.000225993 20 1 0.000668603 -0.000077683 0.000660514 21 6 0.002195217 -0.000195526 0.000818995 22 1 -0.000510822 -0.000074636 0.000226437 23 1 0.000664344 0.000079496 0.000660392 ------------------------------------------------------------------- Cartesian Forces: Max 0.009462858 RMS 0.002523036 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 = 0.000003791 at pt 33 Maximum DWI gradient std dev = 0.013680500 at pt 73 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27405 NET REACTION COORDINATE UP TO THIS POINT = 4.68354 # 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 1.959336 0.000396 0.267142 2 6 0 0.035962 0.769060 -0.857861 3 1 0 -0.033011 1.209861 -1.841666 4 6 0 0.036330 -0.769096 -0.857836 5 1 0 -0.032396 -1.209972 -1.841625 6 6 0 1.346264 -1.149029 -0.192849 7 6 0 1.345819 1.149533 -0.193037 8 8 0 1.804026 -2.231361 -0.007054 9 8 0 1.803280 2.232033 -0.007520 10 6 0 -1.110072 1.288896 0.064150 11 6 0 -0.892105 0.659209 1.426447 12 6 0 -0.891775 -0.659491 1.426421 13 6 0 -1.109490 -1.289299 0.064128 14 1 0 -1.078770 2.367617 0.101795 15 1 0 -0.720887 1.263076 2.294853 16 1 0 -0.720238 -1.263301 2.294805 17 1 0 -1.077797 -2.368006 0.101835 18 6 0 -2.447393 0.778504 -0.530677 19 1 0 -2.560010 1.162637 -1.538233 20 1 0 -3.267733 1.159431 0.062724 21 6 0 -2.446950 -0.779454 -0.530852 22 1 0 -2.559107 -1.163412 -1.538527 23 1 0 -3.267229 -1.160982 0.062247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.357085 0.000000 3 H 3.143139 1.080247 0.000000 4 C 2.357043 1.538157 2.211108 0.000000 5 H 3.143070 2.211116 2.419833 1.080248 0.000000 6 C 1.381532 2.416237 3.191451 1.517394 2.150088 7 C 1.381551 1.517391 2.150067 2.416165 3.191329 8 O 2.253895 3.585032 4.310744 2.446794 2.789505 9 O 2.253884 2.446790 2.789425 3.584958 4.310574 10 C 3.335072 1.560040 2.190535 2.529749 3.322305 11 C 3.147815 2.468084 3.423715 2.849561 3.861766 12 C 3.147732 2.849456 3.861651 2.468041 3.423695 13 C 3.335000 2.529618 3.322146 1.559978 2.190506 14 H 3.855018 2.172315 2.492199 3.464580 4.203680 15 H 3.590204 3.279706 4.193661 3.826559 4.868309 16 H 3.590051 3.826438 4.868182 3.279600 4.193569 17 H 3.854976 3.464486 4.203558 2.172271 2.492176 18 C 4.545463 2.504833 2.781007 2.944652 3.391877 19 H 5.003466 2.712356 2.545589 3.306889 3.479964 20 H 5.357929 3.451705 3.754021 3.934906 4.439372 21 C 4.545362 2.944432 3.391564 2.504736 2.780924 22 H 5.003121 3.306378 3.479293 2.712032 2.545251 23 H 5.357962 3.934809 4.439138 3.451612 3.753834 6 7 8 9 10 6 C 0.000000 7 C 2.298562 0.000000 8 O 1.189751 3.416867 0.000000 9 O 3.416839 1.189745 4.463393 0.000000 10 C 3.470319 2.473250 4.570475 3.063047 0.000000 11 C 3.301839 2.805611 4.204693 3.434405 1.516532 12 C 2.805442 3.301824 3.434089 4.204809 2.387394 13 C 2.473143 3.470241 3.062862 4.570464 2.578196 14 H 4.281870 2.729338 5.428900 2.887307 1.079831 15 H 4.034851 3.236319 4.887233 3.551227 2.264545 16 H 3.236033 4.034813 3.550718 4.887351 3.411964 17 H 2.729251 4.281815 2.887115 5.428897 3.657239 18 C 4.268646 3.826241 5.235268 4.522683 1.550080 19 H 4.734219 4.131007 5.736597 4.746049 2.164692 20 H 5.165585 4.620646 6.101236 5.183684 2.161543 21 C 3.826134 4.268513 4.522521 5.235206 2.533642 22 H 4.130735 4.733761 4.745825 5.736152 3.268347 23 H 4.620555 5.165641 5.183449 6.101432 3.264235 11 12 13 14 15 11 C 0.000000 12 C 1.318700 0.000000 13 C 2.387437 1.516542 0.000000 14 H 2.169841 3.309530 3.657240 0.000000 15 H 1.071494 2.116516 3.412003 2.481450 0.000000 16 H 2.116513 1.071495 2.264533 4.256924 2.526377 17 H 3.309548 2.169828 1.079831 4.735623 4.256932 18 C 2.502696 2.884096 2.533691 2.190532 3.346529 19 H 3.438702 3.859058 3.268572 2.517089 4.252647 20 H 2.784524 3.288362 3.264092 2.500560 3.388151 21 C 2.884149 2.502774 1.550078 3.489443 3.890479 22 H 3.859004 3.438727 2.164657 4.165359 4.895069 23 H 3.288669 2.784823 2.161552 4.152340 4.164666 16 17 18 19 20 16 H 0.000000 17 H 2.481399 0.000000 18 C 3.890422 3.489468 0.000000 19 H 4.895111 4.165599 1.084163 0.000000 20 H 4.164318 4.152127 1.081753 1.750413 0.000000 21 C 3.346637 2.190518 1.557958 2.190734 2.187531 22 H 4.252746 2.517163 2.190725 2.326050 2.908910 23 H 3.388502 2.500417 2.187531 2.908762 2.320412 21 22 23 21 C 0.000000 22 H 1.084164 0.000000 23 H 1.081752 1.750405 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2938453 0.9408938 0.6899004 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 840.2724264033 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= 3.01D-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\endo\JOH_endo_IRC_50_steps.chk" B after Tr= -0.000605 0.000000 0.000445 Rot= 1.000000 0.000000 0.000057 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) = -605.718467030 A.U. after 12 cycles NFock= 12 Conv=0.46D-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= 8.48D-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= 4.73D-03 2.80D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-04 2.16D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.01D-06 3.58D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.91D-08 2.07D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.48D-10 1.58D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 9.05D-13 1.40D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.66D-15 7.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 466 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 0.005799674 0.000004358 -0.007105434 2 6 -0.000285365 -0.000513585 0.003124901 3 1 0.000109779 -0.000192799 0.000220532 4 6 -0.000293270 0.000515483 0.003126459 5 1 0.000108897 0.000193293 0.000220620 6 6 0.000011433 0.000301848 0.001301656 7 6 0.000014664 -0.000295552 0.001306196 8 8 -0.000184279 0.000243622 -0.000192437 9 8 -0.000183301 -0.000233449 -0.000187694 10 6 0.000662526 0.000611169 -0.000816928 11 6 -0.003143699 0.000248820 -0.000669491 12 6 -0.003158407 -0.000258375 -0.000660973 13 6 0.000648103 -0.000619893 -0.000809197 14 1 0.000110802 0.000038598 -0.000110792 15 1 -0.001012064 -0.000212930 -0.000219153 16 1 -0.001014773 0.000212940 -0.000218515 17 1 0.000109889 -0.000039318 -0.000110489 18 6 0.000809637 0.000170082 0.000535600 19 1 -0.000185821 0.000014922 0.000139359 20 1 0.000234748 -0.000071085 0.000221177 21 6 0.000795391 -0.000174447 0.000542361 22 1 -0.000187387 -0.000016009 0.000140104 23 1 0.000232824 0.000072308 0.000222138 ------------------------------------------------------------------- Cartesian Forces: Max 0.007105434 RMS 0.001407783 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 = 0.000000871 at pt 32 Maximum DWI gradient std dev = 0.024954210 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26953 NET REACTION COORDINATE UP TO THIS POINT = 4.95307 # 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 1.976808 0.000407 0.247519 2 6 0 0.036151 0.768013 -0.848769 3 1 0 -0.028990 1.204794 -1.834820 4 6 0 0.036495 -0.768045 -0.848734 5 1 0 -0.028405 -1.204902 -1.834767 6 6 0 1.348560 -1.148415 -0.190704 7 6 0 1.348129 1.148938 -0.190886 8 8 0 1.803616 -2.231815 -0.006300 9 8 0 1.802869 2.232513 -0.006751 10 6 0 -1.109410 1.290739 0.063253 11 6 0 -0.905221 0.659324 1.425643 12 6 0 -0.904941 -0.659639 1.425637 13 6 0 -1.108873 -1.291166 0.063251 14 1 0 -1.076989 2.369402 0.100357 15 1 0 -0.755785 1.261802 2.298628 16 1 0 -0.755238 -1.262057 2.298619 17 1 0 -1.076047 -2.369815 0.100401 18 6 0 -2.445926 0.778947 -0.529621 19 1 0 -2.564839 1.163295 -1.536270 20 1 0 -3.263681 1.157836 0.068518 21 6 0 -2.445528 -0.779910 -0.529769 22 1 0 -2.564015 -1.164117 -1.536523 23 1 0 -3.263231 -1.159336 0.068099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.357374 0.000000 3 H 3.132077 1.080424 0.000000 4 C 2.357351 1.536058 2.206524 0.000000 5 H 3.132022 2.206525 2.409696 1.080425 0.000000 6 C 1.380770 2.414159 3.184078 1.516311 2.145266 7 C 1.380782 1.516311 2.145250 2.414119 3.183984 8 O 2.253272 3.582269 4.302582 2.444388 2.784627 9 O 2.253265 2.444390 2.784555 3.582228 4.302445 10 C 3.350172 1.554779 2.185720 2.526541 3.316516 11 C 3.182489 2.463929 3.419932 2.845523 3.856737 12 C 3.182468 2.845482 3.856680 2.463903 3.419922 13 C 3.350156 2.526476 3.316419 1.554748 2.185710 14 H 3.867747 2.168955 2.489884 3.461820 4.197604 15 H 3.642147 3.282849 4.197245 3.828038 4.868128 16 H 3.642101 3.827993 4.868069 3.282791 4.197194 17 H 3.867754 3.461773 4.197527 2.168934 2.489870 18 C 4.557483 2.502535 2.779652 2.942352 3.388727 19 H 5.016051 2.719201 2.553699 3.312057 3.482952 20 H 5.369768 3.447067 3.753414 3.929571 4.435317 21 C 4.557425 2.942203 3.388489 2.502462 2.779590 22 H 5.015775 3.311646 3.482395 2.718930 2.553416 23 H 5.369842 3.929535 4.435146 3.447011 3.753275 6 7 8 9 10 6 C 0.000000 7 C 2.297353 0.000000 8 O 1.189469 3.416289 0.000000 9 O 3.416271 1.189466 4.464328 0.000000 10 C 3.472115 2.474711 4.571536 3.061569 0.000000 11 C 3.310593 2.816110 4.212712 3.443897 1.515416 12 C 2.815978 3.310653 3.443612 4.212898 2.387859 13 C 2.474642 3.472111 3.061413 4.571593 2.581905 14 H 4.282878 2.730486 5.429591 2.885098 1.079788 15 H 4.053911 3.261422 4.905975 3.578235 2.263358 16 H 3.261229 4.053971 3.577822 4.906186 3.411607 17 H 2.730437 4.282885 2.884942 5.429647 3.660894 18 C 4.269393 3.827073 5.234230 4.520897 1.549098 19 H 4.740173 4.137823 5.740294 4.749687 2.166331 20 H 5.163212 4.619108 6.096953 5.179819 2.158373 21 C 3.826992 4.269324 4.520760 5.234225 2.534654 22 H 4.137599 4.739814 4.749502 5.739946 3.271312 23 H 4.619060 5.163317 5.179641 6.097180 3.262182 11 12 13 14 15 11 C 0.000000 12 C 1.318963 0.000000 13 C 2.387886 1.515425 0.000000 14 H 2.170312 3.310748 3.660895 0.000000 15 H 1.071174 2.115726 3.411631 2.482407 0.000000 16 H 2.115723 1.071175 2.263355 4.257155 2.523859 17 H 3.310760 2.170307 1.079787 4.739217 4.257160 18 C 2.492216 2.875274 2.534675 2.190983 3.329972 19 H 3.432382 3.853731 3.271496 2.519313 4.241323 20 H 2.766340 3.272406 3.262030 2.500105 3.357639 21 C 2.875339 2.492286 1.549097 3.491149 3.876035 22 H 3.853695 3.432408 2.166301 4.168499 4.884994 23 H 3.272714 2.766611 2.158393 4.151226 4.138170 16 17 18 19 20 16 H 0.000000 17 H 2.482380 0.000000 18 C 3.875960 3.491160 0.000000 19 H 4.885014 4.168700 1.084069 0.000000 20 H 4.137816 4.151033 1.081688 1.750358 0.000000 21 C 3.330064 2.190978 1.558858 2.191649 2.186820 22 H 4.241413 2.519380 2.191643 2.327413 2.908119 23 H 3.357946 2.500015 2.186824 2.907983 2.317172 21 22 23 21 C 0.000000 22 H 1.084070 0.000000 23 H 1.081688 1.750354 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2956042 0.9391583 0.6882587 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 840.2510053076 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= 3.01D-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\endo\JOH_endo_IRC_50_steps.chk" B after Tr= -0.000601 -0.000001 0.000367 Rot= 1.000000 0.000000 0.000093 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) = -605.719240109 A.U. after 11 cycles NFock= 11 Conv=0.90D-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= 8.50D-02 4.78D-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= 4.95D-03 2.87D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.32D-04 2.11D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.09D-06 3.66D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.91D-08 2.09D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-10 1.62D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.87D-13 1.44D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.55D-15 7.88D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 0.004765540 0.000002575 -0.005531315 2 6 0.000181787 -0.000132163 0.001519155 3 1 0.000047671 -0.000059529 0.000109501 4 6 0.000177641 0.000132390 0.001521772 5 1 0.000047325 0.000059419 0.000109766 6 6 0.000863072 0.000042987 0.000096639 7 6 0.000865584 -0.000039459 0.000096455 8 8 -0.000067824 -0.000313807 0.000492049 9 8 -0.000068824 0.000319835 0.000496055 10 6 -0.000132484 0.000278263 0.000188221 11 6 -0.002752652 0.000098909 0.000396775 12 6 -0.002761181 -0.000105425 0.000399878 13 6 -0.000139752 -0.000282054 0.000190816 14 1 -0.000003105 0.000020904 0.000009905 15 1 -0.000539330 -0.000096145 -0.000055291 16 1 -0.000540969 0.000096117 -0.000055463 17 1 -0.000003566 -0.000021208 0.000009859 18 6 0.000049226 0.000080710 -0.000034753 19 1 -0.000038059 -0.000000178 0.000013968 20 1 0.000024245 -0.000015286 0.000019471 21 6 0.000041407 -0.000082557 -0.000028991 22 1 -0.000039522 -0.000000513 0.000014908 23 1 0.000023770 0.000016215 0.000020620 ------------------------------------------------------------------- Cartesian Forces: Max 0.005531315 RMS 0.001054453 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 = 0.000000231 at pt 46 Maximum DWI gradient std dev = 0.018188168 at pt 35 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27094 NET REACTION COORDINATE UP TO THIS POINT = 5.22401 # 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 1.994890 0.000416 0.226373 2 6 0 0.036846 0.767638 -0.841666 3 1 0 -0.027818 1.202055 -1.829017 4 6 0 0.037175 -0.767670 -0.841621 5 1 0 -0.027244 -1.202170 -1.828951 6 6 0 1.353023 -1.148621 -0.191332 7 6 0 1.352601 1.149158 -0.191517 8 8 0 1.803711 -2.233230 -0.003647 9 8 0 1.802957 2.233947 -0.004085 10 6 0 -1.110693 1.291601 0.064990 11 6 0 -0.918777 0.659393 1.428285 12 6 0 -0.918530 -0.659734 1.428288 13 6 0 -1.110186 -1.292043 0.064996 14 1 0 -1.078080 2.370243 0.102137 15 1 0 -0.783466 1.261287 2.303808 16 1 0 -0.782987 -1.261571 2.303815 17 1 0 -1.077163 -2.370671 0.102176 18 6 0 -2.445991 0.779239 -0.530810 19 1 0 -2.564871 1.163443 -1.537480 20 1 0 -3.264216 1.157483 0.067077 21 6 0 -2.445626 -0.780206 -0.530928 22 1 0 -2.564134 -1.164305 -1.537683 23 1 0 -3.263789 -1.158930 0.066737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.358659 0.000000 3 H 3.124086 1.080629 0.000000 4 C 2.358647 1.535308 2.204312 0.000000 5 H 3.124035 2.204310 2.404225 1.080630 0.000000 6 C 1.380853 2.413981 3.180316 1.516396 2.142382 7 C 1.380860 1.516398 2.142373 2.413962 3.180237 8 O 2.253582 3.581801 4.299727 2.443505 2.783382 9 O 2.253577 2.443512 2.783328 3.581782 4.299613 10 C 3.367173 1.553515 2.183552 2.525894 3.313574 11 C 3.219984 2.465281 3.420278 2.846546 3.856142 12 C 3.220003 2.846547 3.856120 2.465260 3.420268 13 C 3.367193 2.525867 3.313507 1.553498 2.183547 14 H 3.882610 2.168448 2.489391 3.461354 4.194698 15 H 3.691178 3.287949 4.201755 3.831949 4.870337 16 H 3.691202 3.831953 4.870321 3.287912 4.201717 17 H 3.882652 3.461334 4.194639 2.168435 2.489372 18 C 4.571796 2.502249 2.776990 2.942048 3.385483 19 H 5.025458 2.722086 2.554040 3.314221 3.481470 20 H 5.387242 3.445984 3.751190 3.928247 4.431802 21 C 4.571767 2.941946 3.385289 2.502196 2.776956 22 H 5.025253 3.313901 3.481010 2.721879 2.553837 23 H 5.387325 3.928238 4.431663 3.445948 3.751096 6 7 8 9 10 6 C 0.000000 7 C 2.297778 0.000000 8 O 1.189421 3.417505 0.000000 9 O 3.417494 1.189420 4.467177 0.000000 10 C 3.477108 2.480707 4.574155 3.063029 0.000000 11 C 3.324627 2.832452 4.222515 3.455249 1.514956 12 C 2.832337 3.324740 3.454986 4.222746 2.388141 13 C 2.480660 3.477151 3.062898 4.574252 2.583644 14 H 4.287049 2.735963 5.432115 2.886215 1.079774 15 H 4.074059 3.286639 4.922345 3.600281 2.262808 16 H 3.286495 4.074190 3.599932 4.922617 3.411512 17 H 2.735938 4.287097 2.886092 5.432209 3.662614 18 C 4.273687 3.831614 5.235728 4.521856 1.549359 19 H 4.744222 4.142271 5.742346 4.751337 2.167710 20 H 5.167570 4.624061 6.098017 5.180741 2.157696 21 C 3.831551 4.273660 4.521744 5.235756 2.535655 22 H 4.142104 4.743952 4.751204 5.742083 3.272999 23 H 4.624030 5.167690 5.180601 6.098241 3.262043 11 12 13 14 15 11 C 0.000000 12 C 1.319127 0.000000 13 C 2.388157 1.514962 0.000000 14 H 2.170496 3.311329 3.662615 0.000000 15 H 1.071040 2.115443 3.411527 2.482727 0.000000 16 H 2.115441 1.071040 2.262807 4.257292 2.522858 17 H 3.311335 2.170493 1.079774 4.740914 4.257295 18 C 2.486925 2.870862 2.535660 2.191596 3.321357 19 H 3.429206 3.850999 3.273140 2.520963 4.235383 20 H 2.757184 3.264569 3.261905 2.500241 3.341835 21 C 2.870928 2.486979 1.549355 3.492317 3.868617 22 H 3.850979 3.429225 2.167686 4.170179 4.879685 23 H 3.264842 2.757400 2.157713 4.151342 4.124796 16 17 18 19 20 16 H 0.000000 17 H 2.482712 0.000000 18 C 3.868538 3.492319 0.000000 19 H 4.879687 4.170336 1.084034 0.000000 20 H 4.124477 4.151180 1.081678 1.750349 0.000000 21 C 3.321423 2.191595 1.559446 2.192062 2.186856 22 H 4.235452 2.521019 2.192058 2.327748 2.907932 23 H 3.342070 2.500181 2.186860 2.907819 2.316413 21 22 23 21 C 0.000000 22 H 1.084035 0.000000 23 H 1.081678 1.750346 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2954019 0.9356684 0.6859545 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 839.6317567415 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= 3.04D-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\endo\JOH_endo_IRC_50_steps.chk" B after Tr= -0.000567 0.000000 0.000237 Rot= 1.000000 0.000000 0.000114 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) = -605.719829023 A.U. after 11 cycles NFock= 11 Conv=0.82D-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= 8.51D-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= 5.15D-03 2.93D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.32D-04 2.05D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.18D-06 3.73D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.89D-08 2.09D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.45D-10 1.66D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 9.05D-13 1.48D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.62D-15 8.29D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 0.003656483 0.000001401 -0.004719903 2 6 0.000085915 -0.000052079 0.001106331 3 1 0.000002309 -0.000031686 0.000078751 4 6 0.000084149 0.000051854 0.001107695 5 1 0.000002218 0.000031571 0.000078886 6 6 0.000795720 -0.000056624 -0.000165495 7 6 0.000796695 0.000058431 -0.000166122 8 8 0.000056431 -0.000267398 0.000687771 9 8 0.000054545 0.000270373 0.000690085 10 6 -0.000272459 0.000083607 0.000408175 11 6 -0.002094987 0.000036852 0.000608546 12 6 -0.002098782 -0.000040826 0.000609580 13 6 -0.000276078 -0.000085420 0.000408954 14 1 -0.000024258 0.000006837 0.000034080 15 1 -0.000346286 -0.000035979 0.000014066 16 1 -0.000347011 0.000035822 0.000013927 17 1 -0.000024554 -0.000006992 0.000033984 18 6 -0.000025685 0.000036052 -0.000333647 19 1 0.000024472 0.000001468 -0.000031997 20 1 -0.000020911 -0.000001199 -0.000052152 21 6 -0.000030175 -0.000036024 -0.000329079 22 1 0.000023348 -0.000001933 -0.000031338 23 1 -0.000021100 0.000001893 -0.000051097 ------------------------------------------------------------------- Cartesian Forces: Max 0.004719903 RMS 0.000860397 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 = 0.000000121 at pt 70 Maximum DWI gradient std dev = 0.009794727 at pt 35 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27485 NET REACTION COORDINATE UP TO THIS POINT = 5.49886 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.012147 0.000421 0.203817 2 6 0 0.037013 0.767483 -0.834739 3 1 0 -0.028631 1.199786 -1.823179 4 6 0 0.037333 -0.767518 -0.834687 5 1 0 -0.028060 -1.199908 -1.823107 6 6 0 1.357491 -1.149077 -0.192816 7 6 0 1.357073 1.149621 -0.193004 8 8 0 1.804190 -2.234442 0.000059 9 8 0 1.803426 2.235170 -0.000370 10 6 0 -1.112642 1.292001 0.067880 11 6 0 -0.931450 0.659437 1.432246 12 6 0 -0.931220 -0.659800 1.432252 13 6 0 -1.112152 -1.292452 0.067889 14 1 0 -1.080177 2.370636 0.105231 15 1 0 -0.807022 1.261172 2.309449 16 1 0 -0.806577 -1.261481 2.309462 17 1 0 -1.079279 -2.371073 0.105263 18 6 0 -2.445979 0.779433 -0.533535 19 1 0 -2.561526 1.163523 -1.540635 20 1 0 -3.266344 1.157471 0.061540 21 6 0 -2.445637 -0.780397 -0.533626 22 1 0 -2.560867 -1.164415 -1.540791 23 1 0 -3.265926 -1.158869 0.061278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.359690 0.000000 3 H 3.116402 1.080837 0.000000 4 C 2.359684 1.535002 2.202669 0.000000 5 H 3.116353 2.202666 2.399694 1.080838 0.000000 6 C 1.381027 2.414318 3.177510 1.516708 2.140136 7 C 1.381032 1.516710 2.140131 2.414310 3.177438 8 O 2.253747 3.582088 4.298528 2.443450 2.784121 9 O 2.253743 2.443459 2.784077 3.582081 4.298427 10 C 3.383927 1.552915 2.181671 2.525607 3.310855 11 C 3.257008 2.467552 3.421236 2.848461 3.856242 12 C 3.257046 2.848484 3.856237 2.467532 3.421225 13 C 3.383968 2.525599 3.310801 1.552905 2.181670 14 H 3.897448 2.168353 2.489058 3.461255 4.192163 15 H 3.737766 3.292726 4.205744 3.835898 4.872547 16 H 3.737826 3.835927 4.872551 3.292698 4.205711 17 H 3.897513 3.461250 4.192110 2.168345 2.489036 18 C 4.585350 2.501223 2.771904 2.941189 3.380403 19 H 5.031342 2.721680 2.548864 3.313812 3.476212 20 H 5.405688 3.444934 3.746564 3.927224 4.426694 21 C 4.585339 2.941115 3.380235 2.501189 2.771900 22 H 5.031198 3.313566 3.475832 2.721535 2.548739 23 H 5.405767 3.927223 4.426569 3.444913 3.746513 6 7 8 9 10 6 C 0.000000 7 C 2.298697 0.000000 8 O 1.189436 3.418928 0.000000 9 O 3.418921 1.189435 4.469612 0.000000 10 C 3.482582 2.487533 4.576932 3.065563 0.000000 11 C 3.339281 2.849395 4.231952 3.466247 1.514748 12 C 2.849287 3.339423 3.465998 4.232204 2.388295 13 C 2.487501 3.482650 3.065452 4.577048 2.584453 14 H 4.291787 2.742263 5.434830 2.888714 1.079770 15 H 4.093379 3.310291 4.936702 3.619168 2.262517 16 H 3.310170 4.093547 3.618854 4.937004 3.411544 17 H 2.742257 4.291860 2.888621 5.434945 3.663417 18 C 4.278040 3.836170 5.237566 4.523370 1.549908 19 H 4.745886 4.143877 5.742768 4.751174 2.168662 20 H 5.173462 4.630425 6.100751 5.183419 2.157909 21 C 3.836126 4.278036 4.523284 5.237609 2.536439 22 H 4.143766 4.745687 4.751094 5.742572 3.274013 23 H 4.630404 5.173577 5.183307 6.100953 3.262428 11 12 13 14 15 11 C 0.000000 12 C 1.319237 0.000000 13 C 2.388303 1.514751 0.000000 14 H 2.170550 3.311603 3.663418 0.000000 15 H 1.071005 2.115427 3.411552 2.482761 0.000000 16 H 2.115426 1.071005 2.262517 4.257436 2.522653 17 H 3.311605 2.170548 1.079769 4.741709 4.257436 18 C 2.484450 2.868834 2.536437 2.192114 3.316747 19 H 3.427722 3.849736 3.274118 2.521982 4.232135 20 H 2.752926 3.261001 3.262316 2.500601 3.333483 21 C 2.868892 2.484489 1.549905 3.493083 3.864731 22 H 3.849725 3.427736 2.168645 4.171141 4.876863 23 H 3.261222 2.753088 2.157922 4.151727 4.117897 16 17 18 19 20 16 H 0.000000 17 H 2.482751 0.000000 18 C 3.864660 3.493082 0.000000 19 H 4.876858 4.171260 1.084033 0.000000 20 H 4.117637 4.151601 1.081677 1.750363 0.000000 21 C 3.316792 2.192114 1.559830 2.192333 2.187034 22 H 4.232186 2.522027 2.192330 2.327939 2.907975 23 H 3.333655 2.500559 2.187037 2.907888 2.316340 21 22 23 21 C 0.000000 22 H 1.084033 0.000000 23 H 1.081677 1.750361 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2947842 0.9319477 0.6837171 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 838.9334125519 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= 3.06D-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\endo\JOH_endo_IRC_50_steps.chk" B after Tr= -0.000509 0.000000 0.000157 Rot= 1.000000 0.000000 0.000127 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) = -605.720306698 A.U. after 11 cycles NFock= 11 Conv=0.95D-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 4.92D-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= 5.34D-03 2.98D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.31D-04 2.07D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.26D-06 3.78D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.87D-08 2.09D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.43D-10 1.69D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 9.47D-13 1.51D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.85D-15 8.68D-09. InvSVY: IOpt=1 It= 1 EMax= 6.94D-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 0.002727701 0.000000687 -0.003995427 2 6 0.000006802 -0.000028057 0.000895912 3 1 -0.000011010 -0.000023372 0.000065359 4 6 0.000006061 0.000027734 0.000896390 5 1 -0.000011044 0.000023306 0.000065395 6 6 0.000611505 -0.000056318 -0.000179462 7 6 0.000611679 0.000057098 -0.000179688 8 8 0.000074404 -0.000131469 0.000682098 9 8 0.000072468 0.000132850 0.000683339 10 6 -0.000269180 0.000041615 0.000424469 11 6 -0.001560607 0.000019242 0.000567030 12 6 -0.001561895 -0.000021535 0.000567325 13 6 -0.000270822 -0.000042442 0.000424638 14 1 -0.000025709 0.000003518 0.000036638 15 1 -0.000238560 -0.000019788 0.000024053 16 1 -0.000238813 0.000019637 0.000023977 17 1 -0.000025893 -0.000003594 0.000036558 18 6 0.000026510 0.000023669 -0.000408997 19 1 0.000049245 -0.000000183 -0.000036853 20 1 -0.000022568 -0.000000270 -0.000075728 21 6 0.000023969 -0.000022940 -0.000405660 22 1 0.000048457 -0.000000134 -0.000036482 23 1 -0.000022702 0.000000744 -0.000074882 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995427 RMS 0.000694924 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 = 0.000000105 at pt 70 Maximum DWI gradient std dev = 0.008492295 at pt 36 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27544 NET REACTION COORDINATE UP TO THIS POINT = 5.77430 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.028478 0.000424 0.180268 2 6 0 0.036762 0.767422 -0.827743 3 1 0 -0.030370 1.197619 -1.817223 4 6 0 0.037078 -0.767460 -0.827689 5 1 0 -0.029801 -1.197747 -1.817148 6 6 0 1.361602 -1.149517 -0.194559 7 6 0 1.361183 1.150064 -0.194748 8 8 0 1.804740 -2.235252 0.004437 9 8 0 1.803964 2.235987 0.004014 10 6 0 -1.114806 1.292318 0.071306 11 6 0 -0.943281 0.659473 1.436638 12 6 0 -0.943057 -0.659849 1.436645 13 6 0 -1.114326 -1.292774 0.071316 14 1 0 -1.082622 2.370950 0.108936 15 1 0 -0.827914 1.261141 2.315111 16 1 0 -0.827482 -1.261468 2.315125 17 1 0 -1.081739 -2.371392 0.108962 18 6 0 -2.445559 0.779590 -0.537060 19 1 0 -2.556100 1.163554 -1.544779 20 1 0 -3.268977 1.157530 0.053833 21 6 0 -2.445235 -0.780548 -0.537128 22 1 0 -2.555505 -1.164468 -1.544892 23 1 0 -3.268561 -1.158885 0.053639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360361 0.000000 3 H 3.108392 1.081040 0.000000 4 C 2.360360 1.534882 2.201195 0.000000 5 H 3.108343 2.201191 2.395366 1.081040 0.000000 6 C 1.381153 2.414700 3.174850 1.516966 2.138019 7 C 1.381156 1.516967 2.138015 2.414698 3.174781 8 O 2.253713 3.582502 4.297752 2.443660 2.785701 9 O 2.253711 2.443667 2.785659 3.582501 4.297657 10 C 3.400162 1.552390 2.179797 2.525414 3.308159 11 C 3.293048 2.469728 3.422078 2.850336 3.856271 12 C 3.293094 2.850369 3.856273 2.469707 3.422067 13 C 3.400214 2.525415 3.308111 1.552384 2.179798 14 H 3.911959 2.168338 2.488781 3.461302 4.189729 15 H 3.782320 3.296811 4.209074 3.839353 4.874288 16 H 3.782394 3.839393 4.874300 3.296785 4.209043 17 H 3.912039 3.461303 4.189679 2.168333 2.488758 18 C 4.597681 2.499313 2.765267 2.939612 3.374074 19 H 5.034582 2.719190 2.540610 3.311737 3.468733 20 H 5.423828 3.443439 3.740459 3.925897 4.420425 21 C 4.597682 2.939554 3.373924 2.499295 2.765289 22 H 5.034487 3.311549 3.468419 2.719096 2.540554 23 H 5.423897 3.925895 4.420307 3.443428 3.740443 6 7 8 9 10 6 C 0.000000 7 C 2.299581 0.000000 8 O 1.189450 3.420055 0.000000 9 O 3.420052 1.189450 4.471239 0.000000 10 C 3.487956 2.494302 4.579516 3.068267 0.000000 11 C 3.353465 2.865773 4.240548 3.476372 1.514610 12 C 2.865668 3.353618 3.476133 4.240805 2.388432 13 C 2.494280 3.488036 3.068173 4.579640 2.585092 14 H 4.296513 2.748631 5.437359 2.891644 1.079768 15 H 4.111411 3.332248 4.949227 3.635695 2.262287 16 H 3.332137 4.111594 3.635399 4.949540 3.411613 17 H 2.748639 4.296599 2.891577 5.437485 3.664053 18 C 4.281733 3.840015 5.239039 4.524633 1.550453 19 H 4.745712 4.143413 5.741853 4.749635 2.169248 20 H 5.179423 4.636834 6.103770 5.186548 2.158454 21 C 3.839986 4.281741 4.524570 5.239085 2.537126 22 H 4.143350 4.745566 4.749604 5.741706 3.274677 23 H 4.636819 5.179524 5.186460 6.103943 3.263030 11 12 13 14 15 11 C 0.000000 12 C 1.319322 0.000000 13 C 2.388436 1.514612 0.000000 14 H 2.170567 3.311802 3.664054 0.000000 15 H 1.070995 2.115459 3.411617 2.482692 0.000000 16 H 2.115458 1.070995 2.262286 4.257562 2.522610 17 H 3.311802 2.170565 1.079767 4.742343 4.257560 18 C 2.483295 2.867928 2.537123 2.192564 3.314144 19 H 3.426970 3.849103 3.274755 2.522641 4.230236 20 H 2.751195 3.259592 3.262946 2.501114 3.329100 21 C 2.867974 2.483321 1.550450 3.493716 3.862575 22 H 3.849097 3.426980 2.169237 4.171776 4.875221 23 H 3.259760 2.751310 2.158463 4.152243 4.114309 16 17 18 19 20 16 H 0.000000 17 H 2.482687 0.000000 18 C 3.862520 3.493715 0.000000 19 H 4.875214 4.171864 1.084040 0.000000 20 H 4.114109 4.152150 1.081670 1.750368 0.000000 21 C 3.314175 2.192564 1.560138 2.192529 2.187220 22 H 4.230273 2.522675 2.192527 2.328022 2.908030 23 H 3.329220 2.501085 2.187222 2.907965 2.316415 21 22 23 21 C 0.000000 22 H 1.084040 0.000000 23 H 1.081670 1.750366 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2941509 0.9283926 0.6816862 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 838.2767474959 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= 3.09D-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\endo\JOH_endo_IRC_50_steps.chk" B after Tr= -0.000449 0.000000 0.000111 Rot= 1.000000 0.000000 0.000134 0.000000 Ang= 0.02 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) = -605.720685462 A.U. after 11 cycles NFock= 11 Conv=0.98D-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 4.95D-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= 5.53D-03 3.03D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.31D-04 2.18D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.34D-06 3.82D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.85D-08 2.08D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.41D-10 1.71D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 9.90D-13 1.54D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.09D-15 9.08D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.001968229 0.000000303 -0.003234540 2 6 -0.000017312 -0.000020409 0.000701429 3 1 -0.000011822 -0.000017895 0.000052412 4 6 -0.000017626 0.000020138 0.000701526 5 1 -0.000011848 0.000017862 0.000052413 6 6 0.000460475 -0.000039227 -0.000146762 7 6 0.000460378 0.000039510 -0.000146704 8 8 0.000047095 -0.000037145 0.000606923 9 8 0.000045560 0.000037724 0.000607753 10 6 -0.000220662 0.000029302 0.000363551 11 6 -0.001143652 0.000011537 0.000457897 12 6 -0.001143907 -0.000012709 0.000457982 13 6 -0.000221319 -0.000029630 0.000363617 14 1 -0.000021537 0.000002465 0.000031596 15 1 -0.000166969 -0.000013335 0.000020428 16 1 -0.000167029 0.000013234 0.000020400 17 1 -0.000021639 -0.000002498 0.000031554 18 6 0.000056265 0.000019611 -0.000369661 19 1 0.000051265 -0.000001789 -0.000028543 20 1 -0.000014750 -0.000001237 -0.000074029 21 6 0.000054910 -0.000018904 -0.000367438 22 1 0.000050763 0.000001573 -0.000028377 23 1 -0.000014868 0.000001519 -0.000073424 ------------------------------------------------------------------- Cartesian Forces: Max 0.003234540 RMS 0.000542401 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 = 0.000000097 at pt 70 Maximum DWI gradient std dev = 0.009589917 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27559 NET REACTION COORDINATE UP TO THIS POINT = 6.04989 # 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 2.044059 0.000426 0.155954 2 6 0 0.036320 0.767399 -0.820796 3 1 0 -0.032475 1.195497 -1.811288 4 6 0 0.036633 -0.767440 -0.820741 5 1 0 -0.031909 -1.195628 -1.811213 6 6 0 1.365429 -1.149887 -0.196420 7 6 0 1.365009 1.150435 -0.196608 8 8 0 1.805195 -2.235720 0.009427 9 8 0 1.804409 2.236460 0.009012 10 6 0 -1.116985 1.292624 0.074925 11 6 0 -0.954498 0.659503 1.441115 12 6 0 -0.954275 -0.659888 1.441123 13 6 0 -1.116510 -1.293081 0.074936 14 1 0 -1.085128 2.371253 0.112867 15 1 0 -0.847167 1.261129 2.320635 16 1 0 -0.846737 -1.261468 2.320650 17 1 0 -1.084254 -2.371698 0.112891 18 6 0 -2.444829 0.779732 -0.540900 19 1 0 -2.549657 1.163554 -1.549291 20 1 0 -3.271676 1.157602 0.045203 21 6 0 -2.444516 -0.780684 -0.540947 22 1 0 -2.549113 -1.164486 -1.549370 23 1 0 -3.271259 -1.158922 0.045066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360785 0.000000 3 H 3.100037 1.081238 0.000000 4 C 2.360786 1.534839 2.199791 0.000000 5 H 3.099990 2.199786 2.391126 1.081238 0.000000 6 C 1.381277 2.415028 3.172185 1.517149 2.135931 7 C 1.381279 1.517148 2.135926 2.415029 3.172119 8 O 2.253636 3.582864 4.297125 2.443939 2.787736 9 O 2.253635 2.443942 2.787693 3.582866 4.297035 10 C 3.415925 1.551867 2.177934 2.525256 3.305496 11 C 3.328268 2.471761 3.422797 2.852105 3.856205 12 C 3.328315 2.852141 3.856209 2.471740 3.422786 13 C 3.415981 2.525259 3.305449 1.551863 2.177938 14 H 3.926129 2.168344 2.488544 3.461411 4.187361 15 H 3.825494 3.300441 4.211985 3.842453 4.875702 16 H 3.825570 3.842496 4.875716 3.300416 4.211955 17 H 3.926216 3.461414 4.187312 2.168341 2.488523 18 C 4.609017 2.496917 2.757933 2.937636 3.367183 19 H 5.036165 2.715681 2.530982 3.308840 3.460260 20 H 5.441357 3.441664 3.733687 3.924354 4.413622 21 C 4.609025 2.937589 3.367046 2.496911 2.757975 22 H 5.036108 3.308695 3.459998 2.715626 2.530977 23 H 5.441414 3.924349 4.413509 3.441661 3.733698 6 7 8 9 10 6 C 0.000000 7 C 2.300322 0.000000 8 O 1.189454 3.420857 0.000000 9 O 3.420855 1.189454 4.472180 0.000000 10 C 3.493117 2.500848 4.581772 3.070783 0.000000 11 C 3.367116 2.881538 4.248288 3.485582 1.514503 12 C 2.881436 3.367270 3.485351 4.248542 2.388571 13 C 2.500832 3.493199 3.070703 4.581896 2.585705 14 H 4.301082 2.754875 5.439564 2.894542 1.079766 15 H 4.128456 3.352982 4.960308 3.650442 2.262080 16 H 3.352875 4.128641 3.650159 4.960619 3.411700 17 H 2.754894 4.301173 2.894497 5.439694 3.664664 18 C 4.284876 3.843282 5.240087 4.525536 1.550957 19 H 4.744488 4.141803 5.740157 4.747349 2.169628 20 H 5.185135 4.642991 6.106598 5.189594 2.159122 21 C 3.843265 4.284888 4.525493 5.240131 2.537764 22 H 4.141777 4.744383 4.747356 5.740046 3.275166 23 H 4.642981 5.185220 5.189523 6.106743 3.263719 11 12 13 14 15 11 C 0.000000 12 C 1.319391 0.000000 13 C 2.388572 1.514503 0.000000 14 H 2.170574 3.311978 3.664665 0.000000 15 H 1.070995 2.115496 3.411700 2.482587 0.000000 16 H 2.115496 1.070995 2.262080 4.257674 2.522597 17 H 3.311977 2.170573 1.079766 4.742950 4.257672 18 C 2.482725 2.867521 2.537763 2.192974 3.312499 19 H 3.426533 3.848735 3.275223 2.523124 4.228986 20 H 2.750634 3.259173 3.263659 2.501704 3.326643 21 C 2.867553 2.482743 1.550956 3.494298 3.861241 22 H 3.848731 3.426540 2.169622 4.172257 4.874132 23 H 3.259295 2.750714 2.159128 4.152818 4.112309 16 17 18 19 20 16 H 0.000000 17 H 2.482584 0.000000 18 C 3.861200 3.494298 0.000000 19 H 4.874126 4.172321 1.084048 0.000000 20 H 4.112163 4.152752 1.081656 1.750359 0.000000 21 C 3.312520 2.192975 1.560417 2.192687 2.187400 22 H 4.229012 2.523149 2.192686 2.328040 2.908067 23 H 3.326725 2.501682 2.187401 2.908020 2.316524 21 22 23 21 C 0.000000 22 H 1.084048 0.000000 23 H 1.081656 1.750358 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2935796 0.9250345 0.6798392 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 837.6693727066 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= 3.11D-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\endo\JOH_endo_IRC_50_steps.chk" B after Tr= -0.000406 0.000000 0.000087 Rot= 1.000000 0.000000 0.000135 0.000000 Ang= 0.02 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) = -605.720972120 A.U. after 12 cycles NFock= 12 Conv=0.25D-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 4.96D-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= 5.72D-03 3.06D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-04 2.32D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.42D-06 3.86D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.83D-08 2.08D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-10 1.73D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.03D-12 1.56D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.32D-15 9.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.28D-15 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 0.001319986 0.000000108 -0.002451164 2 6 -0.000012217 -0.000018328 0.000505611 3 1 -0.000007973 -0.000012984 0.000038752 4 6 -0.000012359 0.000018150 0.000505611 5 1 -0.000008001 0.000012966 0.000038750 6 6 0.000341857 -0.000025485 -0.000103837 7 6 0.000341735 0.000025577 -0.000103646 8 8 0.000014845 0.000025293 0.000501413 9 8 0.000013831 -0.000025140 0.000502165 10 6 -0.000159490 0.000020358 0.000271539 11 6 -0.000797714 0.000007676 0.000331252 12 6 -0.000797652 -0.000008100 0.000331331 13 6 -0.000159688 -0.000020442 0.000271685 14 1 -0.000015757 0.000001681 0.000023439 15 1 -0.000113514 -0.000010310 0.000011701 16 1 -0.000113513 0.000010266 0.000011704 17 1 -0.000015803 -0.000001691 0.000023436 18 6 0.000056028 0.000016493 -0.000279365 19 1 0.000041324 -0.000002563 -0.000016950 20 1 -0.000006134 -0.000002012 -0.000059431 21 6 0.000055398 -0.000016079 -0.000278041 22 1 0.000041048 0.000002418 -0.000016904 23 1 -0.000006236 0.000002147 -0.000059053 ------------------------------------------------------------------- Cartesian Forces: Max 0.002451164 RMS 0.000397831 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 = 0.000000090 at pt 37 Maximum DWI gradient std dev = 0.012664474 at pt 96 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 6.32553 # 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 2.059009 0.000426 0.130926 2 6 0 0.035828 0.767396 -0.814062 3 1 0 -0.034649 1.193421 -1.805541 4 6 0 0.036139 -0.767439 -0.814007 5 1 0 -0.034088 -1.193556 -1.805466 6 6 0 1.369051 -1.150177 -0.198365 7 6 0 1.368629 1.150724 -0.198549 8 8 0 1.805492 -2.235865 0.015152 9 8 0 1.804696 2.236606 0.014746 10 6 0 -1.119082 1.292922 0.078508 11 6 0 -0.965198 0.659530 1.445469 12 6 0 -0.964974 -0.659918 1.445479 13 6 0 -1.118609 -1.293380 0.078522 14 1 0 -1.087560 2.371548 0.116773 15 1 0 -0.865292 1.261125 2.325889 16 1 0 -0.864860 -1.261467 2.325906 17 1 0 -1.086691 -2.371994 0.116800 18 6 0 -2.443944 0.779866 -0.544739 19 1 0 -2.542972 1.163541 -1.553778 20 1 0 -3.274241 1.157668 0.036476 21 6 0 -2.443639 -0.780815 -0.544770 22 1 0 -2.542462 -1.164488 -1.553830 23 1 0 -3.273821 -1.158965 0.036382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.361039 0.000000 3 H 3.091366 1.081432 0.000000 4 C 2.361042 1.534835 2.198437 0.000000 5 H 3.091320 2.198432 2.386977 1.081433 0.000000 6 C 1.381435 2.415295 3.169517 1.517286 2.133882 7 C 1.381436 1.517284 2.133877 2.415298 3.169454 8 O 2.253591 3.583139 4.296632 2.444256 2.790181 9 O 2.253591 2.444257 2.790138 3.583143 4.296546 10 C 3.431262 1.551346 2.176129 2.525115 3.302899 11 C 3.362778 2.473696 3.423453 2.853796 3.856096 12 C 3.362823 2.853832 3.856099 2.473674 3.423443 13 C 3.431317 2.525120 3.302854 1.551343 2.176134 14 H 3.939964 2.168354 2.488352 3.461544 4.185065 15 H 3.867656 3.303797 4.214649 3.845334 4.876930 16 H 3.867728 3.845377 4.876944 3.303773 4.214621 17 H 3.940052 3.461549 4.185018 2.168351 2.488332 18 C 4.619592 2.494386 2.750519 2.935553 3.360242 19 H 5.036794 2.711885 2.521104 3.305716 3.451630 20 H 5.458176 3.439809 3.726830 3.922751 4.406767 21 C 4.619604 2.935512 3.360117 2.494387 2.750572 22 H 5.036761 3.305603 3.451408 2.711857 2.521132 23 H 5.458224 3.922742 4.406659 3.439810 3.726858 6 7 8 9 10 6 C 0.000000 7 C 2.300901 0.000000 8 O 1.189449 3.421331 0.000000 9 O 3.421331 1.189449 4.472472 0.000000 10 C 3.498028 2.507127 4.583611 3.072960 0.000000 11 C 3.380230 2.896691 4.255097 3.493774 1.514414 12 C 2.896593 3.380378 3.493555 4.255340 2.388712 13 C 2.507115 3.498109 3.072891 4.583731 2.586303 14 H 4.305438 2.760924 5.441354 2.897199 1.079764 15 H 4.144698 3.372740 4.970064 3.663575 2.261889 16 H 3.372638 4.144878 3.663307 4.970363 3.411793 17 H 2.760948 4.305529 2.897169 5.441482 3.665259 18 C 4.287653 3.846179 5.240784 4.526152 1.551426 19 H 4.742822 4.139738 5.738174 4.744887 2.169921 20 H 5.190516 4.648819 6.109027 5.192319 2.159808 21 C 3.846171 4.287667 4.526124 5.240824 2.538368 22 H 4.139737 4.742744 4.744919 5.738088 3.275576 23 H 4.648811 5.190587 5.192262 6.109150 3.264419 11 12 13 14 15 11 C 0.000000 12 C 1.319448 0.000000 13 C 2.388711 1.514414 0.000000 14 H 2.170579 3.312140 3.665260 0.000000 15 H 1.070998 2.115529 3.411792 2.482466 0.000000 16 H 2.115530 1.070997 2.261889 4.257777 2.522592 17 H 3.312138 2.170577 1.079764 4.743542 4.257774 18 C 2.482357 2.867280 2.538369 2.193360 3.311232 19 H 3.426205 3.848457 3.275618 2.523538 4.227995 20 H 2.750469 3.259083 3.264377 2.502304 3.324928 21 C 2.867304 2.482369 1.551425 3.494850 3.860230 22 H 3.848454 3.426210 2.169918 4.172673 4.873265 23 H 3.259170 2.750523 2.159811 4.153399 4.110923 16 17 18 19 20 16 H 0.000000 17 H 2.482464 0.000000 18 C 3.860201 3.494851 0.000000 19 H 4.873261 4.172720 1.084054 0.000000 20 H 4.110818 4.153353 1.081637 1.750342 0.000000 21 C 3.311246 2.193361 1.560681 2.192826 2.187570 22 H 4.228014 2.523558 2.192825 2.328029 2.908089 23 H 3.324984 2.502287 2.187570 2.908055 2.316634 21 22 23 21 C 0.000000 22 H 1.084054 0.000000 23 H 1.081637 1.750340 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2931171 0.9218509 0.6781465 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 837.1057770858 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= 3.13D-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\endo\JOH_endo_IRC_50_steps.chk" B after Tr= -0.000375 0.000000 0.000074 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= 0.02 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) = -605.721171080 A.U. after 12 cycles NFock= 12 Conv=0.27D-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 4.94D-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= 5.89D-03 3.10D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-04 2.51D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.50D-06 3.89D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.88D-08 2.07D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-10 1.75D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.08D-12 1.58D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.56D-15 9.90D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.000746361 0.000000017 -0.001657855 2 6 0.000001791 -0.000017692 0.000316181 3 1 -0.000002877 -0.000008356 0.000025186 4 6 0.000001721 0.000017592 0.000316188 5 1 -0.000002907 0.000008344 0.000025191 6 6 0.000242577 -0.000017874 -0.000057281 7 6 0.000242507 0.000017911 -0.000057036 8 8 -0.000010559 0.000069989 0.000371699 9 8 -0.000011141 -0.000070092 0.000372462 10 6 -0.000098926 0.000012150 0.000171804 11 6 -0.000492203 0.000005565 0.000204545 12 6 -0.000492091 -0.000005508 0.000204666 13 6 -0.000098923 -0.000012116 0.000172049 14 1 -0.000009949 0.000000971 0.000014461 15 1 -0.000068915 -0.000008700 0.000001499 16 1 -0.000068902 0.000008704 0.000001521 17 1 -0.000009960 -0.000000969 0.000014488 18 6 0.000038927 0.000012821 -0.000174422 19 1 0.000026718 -0.000002659 -0.000006082 20 1 0.000000756 -0.000002292 -0.000039826 21 6 0.000038720 -0.000012702 -0.000173728 22 1 0.000026598 0.000002565 -0.000006089 23 1 0.000000679 0.000002331 -0.000039623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657855 RMS 0.000259469 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 = 0.000000089 at pt 47 Maximum DWI gradient std dev = 0.019048833 at pt 145 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 6.60116 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.073365 0.000425 0.105088 2 6 0 0.035349 0.767412 -0.807763 3 1 0 -0.036724 1.191416 -1.800204 4 6 0 0.035658 -0.767457 -0.807708 5 1 0 -0.036173 -1.191555 -1.800126 6 6 0 1.372469 -1.150377 -0.200386 7 6 0 1.372044 1.150922 -0.200563 8 8 0 1.805509 -2.235647 0.021936 9 8 0 1.804703 2.236387 0.021548 10 6 0 -1.121032 1.293212 0.081848 11 6 0 -0.975220 0.659557 1.449493 12 6 0 -0.974992 -0.659938 1.449507 13 6 0 -1.120557 -1.293668 0.081870 14 1 0 -1.089835 2.371833 0.120438 15 1 0 -0.882175 1.261128 2.330683 16 1 0 -0.881737 -1.261461 2.330707 17 1 0 -1.088966 -2.372277 0.120479 18 6 0 -2.443046 0.779991 -0.548352 19 1 0 -2.536623 1.163522 -1.557970 20 1 0 -3.276563 1.157724 0.028243 21 6 0 -2.442745 -0.780941 -0.548369 22 1 0 -2.536133 -1.164487 -1.557999 23 1 0 -3.276140 -1.159008 0.028182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.361160 0.000000 3 H 3.082381 1.081624 0.000000 4 C 2.361163 1.534869 2.197151 0.000000 5 H 3.082339 2.197146 2.382971 1.081625 0.000000 6 C 1.381636 2.415516 3.166898 1.517410 2.131933 7 C 1.381636 1.517407 2.131928 2.415519 3.166840 8 O 2.253593 3.583327 4.296368 2.444639 2.793176 9 O 2.253594 2.444638 2.793134 3.583331 4.296290 10 C 3.446159 1.550835 2.174443 2.524994 3.300426 11 C 3.396432 2.475498 3.424059 2.855381 3.855964 12 C 3.396473 2.855414 3.855967 2.475478 3.424050 13 C 3.446209 2.524999 3.300384 1.550833 2.174449 14 H 3.953435 2.168355 2.488231 3.461695 4.182882 15 H 3.908690 3.306879 4.217092 3.847996 4.878008 16 H 3.908755 3.848034 4.878019 3.306857 4.217067 17 H 3.953516 3.461699 4.182839 2.168353 2.488213 18 C 4.629544 2.491966 2.743499 2.933570 3.353650 19 H 5.036919 2.708275 2.511762 3.302758 3.443441 20 H 5.474210 3.438024 3.720337 3.921217 4.400247 21 C 4.629556 2.933536 3.353538 2.491971 2.743554 22 H 5.036900 3.302667 3.443252 2.708262 2.511805 23 H 5.474250 3.921207 4.400148 3.438028 3.720371 6 7 8 9 10 6 C 0.000000 7 C 2.301300 0.000000 8 O 1.189437 3.421440 0.000000 9 O 3.421441 1.189437 4.472035 0.000000 10 C 3.502618 2.513052 4.584874 3.074596 0.000000 11 C 3.392582 2.910975 4.260585 3.500485 1.514343 12 C 2.910885 3.392717 3.500286 4.260807 2.388852 13 C 2.513042 3.502692 3.074537 4.584984 2.586880 14 H 4.309505 2.766679 5.442572 2.899392 1.079762 15 H 4.159938 3.391290 4.978091 3.674581 2.261712 16 H 3.391196 4.160102 3.674337 4.978365 3.411888 17 H 2.766704 4.309590 2.899372 5.442691 3.665832 18 C 4.290170 3.848825 5.241137 4.526505 1.551860 19 H 4.741115 4.137680 5.736250 4.742681 2.170189 20 H 5.195489 4.654239 6.110847 5.194499 2.160450 21 C 3.848822 4.290184 4.526486 5.241172 2.538938 22 H 4.137691 4.741055 4.742724 5.736181 3.275956 23 H 4.654233 5.195548 5.194453 6.110951 3.265081 11 12 13 14 15 11 C 0.000000 12 C 1.319496 0.000000 13 C 2.388850 1.514342 0.000000 14 H 2.170579 3.312288 3.665832 0.000000 15 H 1.070999 2.115558 3.411886 2.482331 0.000000 16 H 2.115558 1.070999 2.261712 4.257865 2.522589 17 H 3.312285 2.170577 1.079762 4.744109 4.257862 18 C 2.482016 2.867057 2.538940 2.193723 3.310084 19 H 3.425901 3.848197 3.275989 2.523938 4.227097 20 H 2.750328 3.259005 3.265051 2.502866 3.323405 21 C 2.867075 2.482024 1.551860 3.495376 3.859322 22 H 3.848194 3.425904 2.170187 4.173066 4.872477 23 H 3.259070 2.750366 2.160452 4.153947 4.109701 16 17 18 19 20 16 H 0.000000 17 H 2.482330 0.000000 18 C 3.859300 3.495377 0.000000 19 H 4.872474 4.173102 1.084058 0.000000 20 H 4.109621 4.153913 1.081617 1.750318 0.000000 21 C 3.310094 2.193724 1.560932 2.192954 2.187728 22 H 4.227111 2.523953 2.192953 2.328009 2.908102 23 H 3.323445 2.502853 2.187728 2.908077 2.316731 21 22 23 21 C 0.000000 22 H 1.084058 0.000000 23 H 1.081616 1.750317 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2928216 0.9188660 0.6766162 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 836.5897388409 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= 3.15D-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\endo\JOH_endo_IRC_50_steps.chk" B after Tr= -0.000347 0.000000 0.000066 Rot= 1.000000 0.000000 0.000122 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) = -605.721285998 A.U. after 12 cycles NFock= 12 Conv=0.27D-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 4.87D-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= 6.07D-03 3.13D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-04 2.67D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.57D-06 3.92D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.95D-08 2.06D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.58D-10 1.76D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-12 1.61D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.82D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.000230842 0.000000009 -0.000856227 2 6 0.000015787 -0.000017410 0.000141551 3 1 0.000002019 -0.000004013 0.000012543 4 6 0.000015755 0.000017356 0.000141578 5 1 0.000001993 0.000004005 0.000012555 6 6 0.000156401 -0.000018684 -0.000008259 7 6 0.000156405 0.000018745 -0.000007998 8 8 -0.000029951 0.000102718 0.000208773 9 8 -0.000030276 -0.000103033 0.000209507 10 6 -0.000043349 0.000004685 0.000077607 11 6 -0.000216187 0.000003887 0.000088393 12 6 -0.000216092 -0.000003575 0.000088537 13 6 -0.000043278 -0.000004601 0.000077895 14 1 -0.000004620 0.000000336 0.000005930 15 1 -0.000029503 -0.000007386 -0.000007600 16 1 -0.000029492 0.000007417 -0.000007569 17 1 -0.000004616 -0.000000328 0.000005972 18 6 0.000016868 0.000008558 -0.000074461 19 1 0.000011816 -0.000002328 0.000002525 20 1 0.000005446 -0.000002131 -0.000019872 21 6 0.000016858 -0.000008619 -0.000074117 22 1 0.000011778 0.000002267 0.000002510 23 1 0.000005396 0.000002124 -0.000019775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856227 RMS 0.000127867 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 93 Maximum DWI gradient std dev = 0.036796848 at pt 295 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27555 NET REACTION COORDINATE UP TO THIS POINT = 6.87672 # OF POINTS ALONG THE PATH = 25 # 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 -605.610368 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00066 0.27566 3 -0.00282 0.55127 4 -0.00668 0.82691 5 -0.01218 1.10255 6 -0.01911 1.37820 7 -0.02715 1.65384 8 -0.03595 1.92948 9 -0.04519 2.20512 10 -0.05458 2.48075 11 -0.06385 2.75638 12 -0.07276 3.03200 13 -0.08108 3.30762 14 -0.08859 3.58322 15 -0.09509 3.85879 16 -0.10037 4.13427 17 -0.10428 4.40948 18 -0.10676 4.68354 19 -0.10809 4.95307 20 -0.10887 5.22401 21 -0.10946 5.49886 22 -0.10994 5.77430 23 -0.11032 6.04989 24 -0.11060 6.32553 25 -0.11080 6.60116 26 -0.11092 6.87672 -------------------------------------------------------------------------- Total number of points: 25 Total number of gradient calculations: 26 Total number of Hessian calculations: 26 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.073365 0.000425 0.105088 2 6 0 0.035349 0.767412 -0.807763 3 1 0 -0.036724 1.191416 -1.800204 4 6 0 0.035658 -0.767457 -0.807708 5 1 0 -0.036173 -1.191555 -1.800126 6 6 0 1.372469 -1.150377 -0.200386 7 6 0 1.372044 1.150922 -0.200563 8 8 0 1.805509 -2.235647 0.021936 9 8 0 1.804703 2.236387 0.021548 10 6 0 -1.121032 1.293212 0.081848 11 6 0 -0.975220 0.659557 1.449493 12 6 0 -0.974992 -0.659938 1.449507 13 6 0 -1.120557 -1.293668 0.081870 14 1 0 -1.089835 2.371833 0.120438 15 1 0 -0.882175 1.261128 2.330683 16 1 0 -0.881737 -1.261461 2.330707 17 1 0 -1.088966 -2.372277 0.120479 18 6 0 -2.443046 0.779991 -0.548352 19 1 0 -2.536623 1.163522 -1.557970 20 1 0 -3.276563 1.157724 0.028243 21 6 0 -2.442745 -0.780941 -0.548369 22 1 0 -2.536133 -1.164487 -1.557999 23 1 0 -3.276140 -1.159008 0.028182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.361160 0.000000 3 H 3.082381 1.081624 0.000000 4 C 2.361163 1.534869 2.197151 0.000000 5 H 3.082339 2.197146 2.382971 1.081625 0.000000 6 C 1.381636 2.415516 3.166898 1.517410 2.131933 7 C 1.381636 1.517407 2.131928 2.415519 3.166840 8 O 2.253593 3.583327 4.296368 2.444639 2.793176 9 O 2.253594 2.444638 2.793134 3.583331 4.296290 10 C 3.446159 1.550835 2.174443 2.524994 3.300426 11 C 3.396432 2.475498 3.424059 2.855381 3.855964 12 C 3.396473 2.855414 3.855967 2.475478 3.424050 13 C 3.446209 2.524999 3.300384 1.550833 2.174449 14 H 3.953435 2.168355 2.488231 3.461695 4.182882 15 H 3.908690 3.306879 4.217092 3.847996 4.878008 16 H 3.908755 3.848034 4.878019 3.306857 4.217067 17 H 3.953516 3.461699 4.182839 2.168353 2.488213 18 C 4.629544 2.491966 2.743499 2.933570 3.353650 19 H 5.036919 2.708275 2.511762 3.302758 3.443441 20 H 5.474210 3.438024 3.720337 3.921217 4.400247 21 C 4.629556 2.933536 3.353538 2.491971 2.743554 22 H 5.036900 3.302667 3.443252 2.708262 2.511805 23 H 5.474250 3.921207 4.400148 3.438028 3.720371 6 7 8 9 10 6 C 0.000000 7 C 2.301300 0.000000 8 O 1.189437 3.421440 0.000000 9 O 3.421441 1.189437 4.472035 0.000000 10 C 3.502618 2.513052 4.584874 3.074596 0.000000 11 C 3.392582 2.910975 4.260585 3.500485 1.514343 12 C 2.910885 3.392717 3.500286 4.260807 2.388852 13 C 2.513042 3.502692 3.074537 4.584984 2.586880 14 H 4.309505 2.766679 5.442572 2.899392 1.079762 15 H 4.159938 3.391290 4.978091 3.674581 2.261712 16 H 3.391196 4.160102 3.674337 4.978365 3.411888 17 H 2.766704 4.309590 2.899372 5.442691 3.665832 18 C 4.290170 3.848825 5.241137 4.526505 1.551860 19 H 4.741115 4.137680 5.736250 4.742681 2.170189 20 H 5.195489 4.654239 6.110847 5.194499 2.160450 21 C 3.848822 4.290184 4.526486 5.241172 2.538938 22 H 4.137691 4.741055 4.742724 5.736181 3.275956 23 H 4.654233 5.195548 5.194453 6.110951 3.265081 11 12 13 14 15 11 C 0.000000 12 C 1.319496 0.000000 13 C 2.388850 1.514342 0.000000 14 H 2.170579 3.312288 3.665832 0.000000 15 H 1.070999 2.115558 3.411886 2.482331 0.000000 16 H 2.115558 1.070999 2.261712 4.257865 2.522589 17 H 3.312285 2.170577 1.079762 4.744109 4.257862 18 C 2.482016 2.867057 2.538940 2.193723 3.310084 19 H 3.425901 3.848197 3.275989 2.523938 4.227097 20 H 2.750328 3.259005 3.265051 2.502866 3.323405 21 C 2.867075 2.482024 1.551860 3.495376 3.859322 22 H 3.848194 3.425904 2.170187 4.173066 4.872477 23 H 3.259070 2.750366 2.160452 4.153947 4.109701 16 17 18 19 20 16 H 0.000000 17 H 2.482330 0.000000 18 C 3.859300 3.495377 0.000000 19 H 4.872474 4.173102 1.084058 0.000000 20 H 4.109621 4.153913 1.081617 1.750318 0.000000 21 C 3.310094 2.193724 1.560932 2.192954 2.187728 22 H 4.227111 2.523953 2.192953 2.328009 2.908102 23 H 3.323445 2.502853 2.187728 2.908077 2.316731 21 22 23 21 C 0.000000 22 H 1.084058 0.000000 23 H 1.081616 1.750317 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2928216 0.9188660 0.6766162 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.53438 -20.47655 -20.47608 -11.35535 -11.35438 Alpha occ. eigenvalues -- -11.22285 -11.22242 -11.21102 -11.20985 -11.19124 Alpha occ. eigenvalues -- -11.19106 -11.19060 -11.19050 -1.51387 -1.44586 Alpha occ. eigenvalues -- -1.39469 -1.21190 -1.08590 -1.06790 -1.04156 Alpha occ. eigenvalues -- -0.94032 -0.87383 -0.86203 -0.83581 -0.78849 Alpha occ. eigenvalues -- -0.74387 -0.71284 -0.69473 -0.68491 -0.66031 Alpha occ. eigenvalues -- -0.64544 -0.62122 -0.61792 -0.60835 -0.58545 Alpha occ. eigenvalues -- -0.58460 -0.56752 -0.55530 -0.53465 -0.52843 Alpha occ. eigenvalues -- -0.48643 -0.47969 -0.46458 -0.45234 -0.44971 Alpha occ. eigenvalues -- -0.42701 -0.38039 Alpha virt. eigenvalues -- 0.14364 0.16341 0.16681 0.23059 0.26103 Alpha virt. eigenvalues -- 0.28240 0.30138 0.30142 0.32445 0.33113 Alpha virt. eigenvalues -- 0.33753 0.34268 0.36003 0.36581 0.37505 Alpha virt. eigenvalues -- 0.38151 0.39930 0.39962 0.41299 0.45949 Alpha virt. eigenvalues -- 0.47799 0.48245 0.53541 0.58592 0.59660 Alpha virt. eigenvalues -- 0.62442 0.67101 0.68161 0.85617 0.86702 Alpha virt. eigenvalues -- 0.90694 0.93113 0.95590 0.96519 0.98732 Alpha virt. eigenvalues -- 0.98963 0.99088 1.01806 1.02615 1.03934 Alpha virt. eigenvalues -- 1.04766 1.07942 1.08205 1.09576 1.11131 Alpha virt. eigenvalues -- 1.14998 1.15239 1.19431 1.20398 1.22336 Alpha virt. eigenvalues -- 1.26047 1.28382 1.29825 1.30710 1.31151 Alpha virt. eigenvalues -- 1.31756 1.33767 1.35753 1.36384 1.37929 Alpha virt. eigenvalues -- 1.39486 1.41776 1.46117 1.48857 1.54665 Alpha virt. eigenvalues -- 1.59775 1.66330 1.69563 1.77084 1.79133 Alpha virt. eigenvalues -- 1.82720 1.89568 1.90492 1.90615 1.96494 Alpha virt. eigenvalues -- 1.96641 2.03543 2.03841 2.11623 2.17448 Alpha virt. eigenvalues -- 2.20772 2.26075 2.47743 2.59032 2.76507 Alpha virt. eigenvalues -- 2.90405 3.37171 3.54719 3.68794 3.89728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.627330 -0.100286 0.001256 -0.100287 0.001256 0.185547 2 C -0.100286 6.231053 0.390217 0.035307 -0.031685 -0.056308 3 H 0.001256 0.390217 0.402921 -0.031685 -0.000838 0.002587 4 C -0.100287 0.035307 -0.031685 6.231061 0.390217 0.094537 5 H 0.001256 -0.031685 -0.000838 0.390217 0.402919 -0.030355 6 C 0.185547 -0.056308 0.002587 0.094537 -0.030355 4.421133 7 C 0.185546 0.094538 -0.030355 -0.056304 0.002587 -0.080536 8 O -0.046813 0.002415 -0.000005 -0.085386 -0.000200 0.575118 9 O -0.046813 -0.085385 -0.000200 0.002415 -0.000005 -0.001254 10 C 0.001252 0.191361 -0.025566 -0.047488 0.001891 0.006071 11 C 0.000020 -0.117204 0.003838 0.008750 -0.000164 0.003019 12 C 0.000019 0.008754 -0.000164 -0.117206 0.003838 -0.006114 13 C 0.001252 -0.047487 0.001891 0.191357 -0.025565 -0.062484 14 H 0.000047 -0.041915 -0.001309 0.003230 -0.000033 -0.000096 15 H 0.000001 0.001283 -0.000013 -0.000094 0.000002 0.000021 16 H 0.000001 -0.000094 0.000002 0.001283 -0.000013 0.000046 17 H 0.000047 0.003230 -0.000033 -0.041914 -0.001309 0.000278 18 C -0.000037 -0.105749 -0.002200 0.001048 0.000353 -0.000416 19 H 0.000000 -0.001019 0.001760 0.000702 -0.000176 0.000004 20 H 0.000000 0.004118 0.000031 -0.000128 0.000000 0.000004 21 C -0.000037 0.001046 0.000353 -0.105747 -0.002199 0.003887 22 H 0.000000 0.000702 -0.000176 -0.001019 0.001760 -0.000014 23 H 0.000000 -0.000128 0.000000 0.004118 0.000031 -0.000061 7 8 9 10 11 12 1 O 0.185546 -0.046813 -0.046813 0.001252 0.000020 0.000019 2 C 0.094538 0.002415 -0.085385 0.191361 -0.117204 0.008754 3 H -0.030355 -0.000005 -0.000200 -0.025566 0.003838 -0.000164 4 C -0.056304 -0.085386 0.002415 -0.047488 0.008750 -0.117206 5 H 0.002587 -0.000200 -0.000005 0.001891 -0.000164 0.003838 6 C -0.080536 0.575118 -0.001254 0.006071 0.003019 -0.006114 7 C 4.421130 -0.001254 0.575118 -0.062483 -0.006110 0.003019 8 O -0.001254 8.121199 -0.000002 -0.000019 0.000010 -0.000735 9 O 0.575118 -0.000002 8.121198 0.002380 -0.000735 0.000010 10 C -0.062483 -0.000019 0.002380 5.691369 0.276775 -0.103510 11 C -0.006110 0.000010 -0.000735 0.276775 5.405551 0.468932 12 C 0.003019 -0.000735 0.000010 -0.103510 0.468932 5.405553 13 C 0.006069 0.002382 -0.000019 -0.079155 -0.103512 0.276775 14 H 0.000278 0.000000 0.002740 0.410172 -0.031988 0.002939 15 H 0.000046 0.000000 -0.000035 -0.026071 0.403797 -0.032825 16 H 0.000021 -0.000035 0.000000 0.002689 -0.032825 0.403797 17 H -0.000096 0.002740 0.000000 -0.000365 0.002939 -0.031988 18 C 0.003886 0.000000 0.000002 0.254250 -0.112434 0.009365 19 H -0.000014 0.000000 0.000000 -0.045599 0.004868 -0.000338 20 H -0.000061 0.000000 0.000000 -0.043101 -0.000967 0.000932 21 C -0.000416 0.000002 0.000000 -0.061090 0.009367 -0.112431 22 H 0.000004 0.000000 0.000000 0.003220 -0.000338 0.004868 23 H 0.000004 0.000000 0.000000 0.002911 0.000932 -0.000967 13 14 15 16 17 18 1 O 0.001252 0.000047 0.000001 0.000001 0.000047 -0.000037 2 C -0.047487 -0.041915 0.001283 -0.000094 0.003230 -0.105749 3 H 0.001891 -0.001309 -0.000013 0.000002 -0.000033 -0.002200 4 C 0.191357 0.003230 -0.000094 0.001283 -0.041914 0.001048 5 H -0.025565 -0.000033 0.000002 -0.000013 -0.001309 0.000353 6 C -0.062484 -0.000096 0.000021 0.000046 0.000278 -0.000416 7 C 0.006069 0.000278 0.000046 0.000021 -0.000096 0.003886 8 O 0.002382 0.000000 0.000000 -0.000035 0.002740 0.000000 9 O -0.000019 0.002740 -0.000035 0.000000 0.000000 0.000002 10 C -0.079155 0.410172 -0.026071 0.002689 -0.000365 0.254250 11 C -0.103512 -0.031988 0.403797 -0.032825 0.002939 -0.112434 12 C 0.276775 0.002939 -0.032825 0.403797 -0.031988 0.009365 13 C 5.691370 -0.000366 0.002689 -0.026071 0.410172 -0.061089 14 H -0.000366 0.425348 -0.001776 -0.000033 0.000005 -0.026194 15 H 0.002689 -0.001776 0.398470 -0.001270 -0.000033 0.000800 16 H -0.026071 -0.000033 -0.001270 0.398468 -0.001776 0.000006 17 H 0.410172 0.000005 -0.000033 -0.001776 0.425347 0.002474 18 C -0.061089 -0.026194 0.000800 0.000006 0.002474 5.459280 19 H 0.003220 -0.001664 -0.000010 0.000001 -0.000043 0.389969 20 H 0.002911 -0.001704 0.000094 -0.000005 -0.000037 0.396313 21 C 0.254246 0.002474 0.000006 0.000800 -0.026194 0.236888 22 H -0.045599 -0.000043 0.000001 -0.000010 -0.001664 -0.042018 23 H -0.043100 -0.000037 -0.000005 0.000094 -0.001704 -0.038586 19 20 21 22 23 1 O 0.000000 0.000000 -0.000037 0.000000 0.000000 2 C -0.001019 0.004118 0.001046 0.000702 -0.000128 3 H 0.001760 0.000031 0.000353 -0.000176 0.000000 4 C 0.000702 -0.000128 -0.105747 -0.001019 0.004118 5 H -0.000176 0.000000 -0.002199 0.001760 0.000031 6 C 0.000004 0.000004 0.003887 -0.000014 -0.000061 7 C -0.000014 -0.000061 -0.000416 0.000004 0.000004 8 O 0.000000 0.000000 0.000002 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.045599 -0.043101 -0.061090 0.003220 0.002911 11 C 0.004868 -0.000967 0.009367 -0.000338 0.000932 12 C -0.000338 0.000932 -0.112431 0.004868 -0.000967 13 C 0.003220 0.002911 0.254246 -0.045599 -0.043100 14 H -0.001664 -0.001704 0.002474 -0.000043 -0.000037 15 H -0.000010 0.000094 0.000006 0.000001 -0.000005 16 H 0.000001 -0.000005 0.000800 -0.000010 0.000094 17 H -0.000043 -0.000037 -0.026194 -0.001664 -0.001704 18 C 0.389969 0.396313 0.236888 -0.042018 -0.038586 19 H 0.496764 -0.022310 -0.042018 -0.002763 0.001840 20 H -0.022310 0.470240 -0.038587 0.001840 -0.003997 21 C -0.042018 -0.038587 5.459280 0.389970 0.396313 22 H -0.002763 0.001840 0.389970 0.496766 -0.022311 23 H 0.001840 -0.003997 0.396313 -0.022311 0.470240 Mulliken charges: 1 1 O -0.709303 2 C -0.376764 3 H 0.287689 4 C -0.376768 5 H 0.287689 6 C 0.945387 7 C 0.945383 8 O -0.569416 9 O -0.569416 10 C -0.349891 11 C -0.182522 12 C -0.182523 13 C -0.349888 14 H 0.259922 15 H 0.254921 16 H 0.254923 17 H 0.259922 18 C -0.365909 19 H 0.216825 20 H 0.234414 21 C -0.365912 22 H 0.216824 23 H 0.234414 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.709303 2 C -0.089075 4 C -0.089078 6 C 0.945387 7 C 0.945383 8 O -0.569416 9 O -0.569416 10 C -0.089970 11 C 0.072399 12 C 0.072400 13 C -0.089966 18 C 0.085329 21 C 0.085326 APT charges: 1 1 O -0.503928 2 C -0.287473 3 H 0.566307 4 C -0.287475 5 H 0.566308 6 C -0.118664 7 C -0.118718 8 O 0.254372 9 O 0.254409 10 C -0.547674 11 C -0.555578 12 C -0.555573 13 C -0.547703 14 H 0.578515 15 H 0.649121 16 H 0.649129 17 H 0.578523 18 C -1.371957 19 H 0.479050 20 H 0.605959 21 C -1.371959 22 H 0.479039 23 H 0.605971 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.503928 2 C 0.278834 4 C 0.278833 6 C -0.118664 7 C -0.118718 8 O 0.254372 9 O 0.254409 10 C 0.030841 11 C 0.093542 12 C 0.093557 13 C 0.030820 18 C -0.286948 21 C -0.286949 Electronic spatial extent (au): = 1834.5320 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7429 Y= -0.0013 Z= -1.8668 Tot= 6.0387 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.5718 YY= -85.9952 ZZ= -69.7636 XY= -0.0006 XZ= -2.6473 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7949 YY= -5.2184 ZZ= 11.0133 XY= -0.0006 XZ= -2.6473 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.7232 YYY= -0.0141 ZZZ= 2.6983 XYY= -22.2995 XXY= 0.0087 XXZ= -6.7613 XZZ= 14.2354 YZZ= 0.0031 YYZ= 0.5792 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1263.6851 YYYY= -857.2645 ZZZZ= -320.3066 XXXY= -0.0304 XXXZ= -8.9732 YYYX= -0.0682 YYYZ= 0.0237 ZZZX= 0.8079 ZZZY= 0.0162 XXYY= -385.8604 XXZZ= -261.2413 YYZZ= -170.4998 XXYZ= 0.0121 YYXZ= -7.2963 ZZXY= -0.0189 N-N= 8.365897388409D+02 E-N=-3.090504126089D+03 KE= 6.046303857815D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 67.136 -0.006 102.514 3.147 -0.002 69.579 This type of calculation cannot be archived. EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 0 hours 11 minutes 47.0 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 18:50:23 2015.