Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8036. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Nov-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_irc.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g scrf=check geom=connect ivity ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,38=1,40=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2,116=1,140=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=4,14=-1,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=2,116=1,140=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=4,14=-1,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------- exo_irc ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.43792 1.14446 -0.20514 O -1.96717 -0.00014 0.39265 C -1.43773 -1.14455 -0.20511 C -0.38588 -0.68653 -1.14241 C -0.38597 0.68662 -1.14239 H -0.07594 -1.32041 -1.93788 H -0.07621 1.32057 -1.93786 O -1.81676 -2.23923 0.07223 O -1.8172 2.23902 0.07228 C 2.29771 0.69905 -0.65436 C 1.3724 1.36288 0.10733 C 1.37263 -1.36272 0.10696 C 2.2978 -0.69853 -0.65459 H 2.85211 1.22566 -1.40733 H 1.24269 2.4229 -0.00651 H 1.24297 -2.42271 -0.00723 H 2.85216 -1.22481 -1.40783 C 0.94113 0.77927 1.44158 H -0.01099 1.1775 1.75634 H 1.66953 1.12391 2.16779 C 0.94139 -0.77954 1.4414 H -0.01057 -1.17817 1.75616 H 1.66995 -1.12412 2.16749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437916 1.144462 -0.205142 2 8 0 -1.967173 -0.000137 0.392652 3 6 0 -1.437728 -1.144552 -0.205111 4 6 0 -0.385876 -0.686532 -1.142415 5 6 0 -0.385975 0.686618 -1.142388 6 1 0 -0.075936 -1.320409 -1.937875 7 1 0 -0.076212 1.320572 -1.937864 8 8 0 -1.816761 -2.239226 0.072229 9 8 0 -1.817200 2.239018 0.072278 10 6 0 2.297709 0.699051 -0.654357 11 6 0 1.372403 1.362875 0.107332 12 6 0 1.372632 -1.362717 0.106961 13 6 0 2.297801 -0.698525 -0.654593 14 1 0 2.852108 1.225662 -1.407331 15 1 0 1.242690 2.422897 -0.006512 16 1 0 1.242969 -2.422707 -0.007234 17 1 0 2.852161 -1.224808 -1.407828 18 6 0 0.941128 0.779268 1.441576 19 1 0 -0.010990 1.177499 1.756339 20 1 0 1.669526 1.123913 2.167793 21 6 0 0.941385 -0.779542 1.441403 22 1 0 -0.010571 -1.178174 1.756158 23 1 0 1.669946 -1.124118 2.167493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395557 0.000000 3 C 2.289014 1.395463 0.000000 4 C 2.310369 2.308261 1.481456 0.000000 5 C 1.481428 2.308283 2.310380 1.373151 0.000000 6 H 3.306500 3.278911 2.210854 1.063306 2.181074 7 H 2.210786 3.278920 3.306508 2.181078 1.063312 8 O 3.416110 2.266895 1.191174 2.435908 3.476063 9 O 1.191164 2.266925 3.416063 3.476062 2.435932 10 C 3.788810 4.446832 4.189771 3.059358 2.727726 11 C 2.836060 3.618284 3.779106 2.975480 2.260756 12 C 3.779224 3.618362 2.836037 2.260645 2.975457 13 C 4.189772 4.446850 3.788819 2.727680 3.059284 14 H 4.456024 5.288477 5.046378 3.769776 3.293318 15 H 2.976490 4.041491 4.466629 3.689316 2.637694 16 H 4.466654 4.041505 2.976402 2.637437 3.689165 17 H 5.046251 5.288434 4.456020 3.293185 3.769553 18 C 2.916315 3.188405 3.474423 3.253693 2.906313 19 H 2.425822 2.659534 3.357795 3.466688 2.963814 20 H 3.909915 4.200023 4.520136 4.296494 3.920920 21 C 3.474763 3.188583 2.916234 2.906267 3.253842 22 H 3.358370 2.659926 2.425795 2.963830 3.466980 23 H 4.520471 4.200241 3.909898 3.920890 4.296614 6 7 8 9 10 6 H 0.000000 7 H 2.640981 0.000000 8 O 2.813400 4.443214 0.000000 9 O 4.443224 2.813405 4.478244 0.000000 10 C 3.370434 2.769329 5.107863 4.453310 0.000000 11 C 3.671590 2.506612 4.811147 3.307933 1.370046 12 C 2.506291 3.671580 3.307824 4.811312 2.384588 13 C 2.769148 3.370383 4.453274 5.107909 1.397576 14 H 3.916298 2.977504 5.999407 5.001856 1.073148 15 H 4.413760 2.585487 5.576902 3.066422 2.122361 16 H 2.584946 4.413583 3.066256 5.576973 3.358067 17 H 2.977220 3.916027 5.001845 5.999311 2.139244 18 C 4.106550 3.570519 4.311886 3.407964 2.497936 19 H 4.459930 3.697548 4.215572 2.687987 3.372011 20 H 5.087028 4.465725 5.277906 4.218044 2.922268 21 C 3.570295 4.106754 3.407739 4.312308 2.901390 22 H 3.697348 4.460251 2.687707 4.216226 3.829192 23 H 4.465499 5.087194 4.217905 5.278333 3.417729 11 12 13 14 15 11 C 0.000000 12 C 2.725592 0.000000 13 C 2.384589 1.370056 0.000000 14 H 2.121923 3.343895 2.139245 0.000000 15 H 1.073980 3.789543 3.358057 2.446608 0.000000 16 H 3.789526 1.073979 2.122392 4.226133 4.845604 17 H 3.343875 2.121936 1.073150 2.450470 4.226090 18 C 1.518816 2.560369 2.901441 3.459390 2.211202 19 H 2.160408 3.329798 3.829174 4.267137 2.496071 20 H 2.095444 3.243224 3.417875 3.767010 2.568492 21 C 2.560366 1.518817 2.497925 3.973284 3.527443 22 H 3.329891 2.160360 3.371997 4.897042 4.200641 23 H 3.243136 2.095500 2.922243 4.438282 4.182124 16 17 18 19 20 16 H 0.000000 17 H 2.446656 0.000000 18 C 3.527435 3.973345 0.000000 19 H 4.200486 4.897006 1.078978 0.000000 20 H 4.182249 4.438489 1.084774 1.730983 0.000000 21 C 2.211220 3.459400 1.558809 2.199139 2.163555 22 H 2.495951 4.267109 2.199152 2.355673 2.879544 23 H 2.568673 3.767054 2.163564 2.879589 2.248031 21 22 23 21 C 0.000000 22 H 1.078981 0.000000 23 H 1.084776 1.730970 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2022610 0.9009315 0.6866163 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 824.2956507003 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -605.603591246 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-01 6.90D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.17D-02 4.71D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.37D-04 3.08D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.16D-06 3.53D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.24D-08 2.61D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.17D-10 2.69D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.81D-12 2.19D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.34D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 474 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.52373 -20.47533 -20.47483 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22301 -11.22231 -11.22169 -11.22133 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50657 -1.44277 Alpha occ. eigenvalues -- -1.39050 -1.17841 -1.11760 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94135 -0.87697 -0.84843 -0.83772 -0.79471 Alpha occ. eigenvalues -- -0.73202 -0.70683 -0.69604 -0.69207 -0.65794 Alpha occ. eigenvalues -- -0.63646 -0.63098 -0.61806 -0.61489 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57260 -0.51824 -0.51783 Alpha occ. eigenvalues -- -0.49786 -0.48472 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35524 -0.32324 Alpha virt. eigenvalues -- 0.05807 0.09589 0.21746 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28345 0.28733 0.30202 0.30688 Alpha virt. eigenvalues -- 0.33303 0.33926 0.35535 0.36078 0.38315 Alpha virt. eigenvalues -- 0.38936 0.40578 0.41114 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47682 0.49054 0.56540 0.57761 0.64789 Alpha virt. eigenvalues -- 0.67556 0.68333 0.72614 0.83612 0.88139 Alpha virt. eigenvalues -- 0.89027 0.90478 0.93510 0.94385 0.98048 Alpha virt. eigenvalues -- 0.98419 1.00144 1.01704 1.03183 1.03627 Alpha virt. eigenvalues -- 1.07183 1.07855 1.07983 1.10520 1.11756 Alpha virt. eigenvalues -- 1.13162 1.16326 1.18562 1.21673 1.23285 Alpha virt. eigenvalues -- 1.26238 1.26629 1.29434 1.29752 1.30150 Alpha virt. eigenvalues -- 1.32037 1.33760 1.34172 1.35384 1.38443 Alpha virt. eigenvalues -- 1.40047 1.42167 1.43182 1.50879 1.54294 Alpha virt. eigenvalues -- 1.60817 1.64330 1.70221 1.76961 1.77254 Alpha virt. eigenvalues -- 1.82424 1.88870 1.90565 1.93181 1.93627 Alpha virt. eigenvalues -- 1.96265 1.96586 2.00682 2.02864 2.09144 Alpha virt. eigenvalues -- 2.14256 2.16492 2.32314 2.43097 2.51573 Alpha virt. eigenvalues -- 2.64004 3.29745 3.57299 3.74204 3.96339 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.406693 0.185076 -0.082157 -0.075618 0.145201 0.002257 2 O 0.185076 8.640037 0.185081 -0.104359 -0.104349 0.001394 3 C -0.082157 0.185081 4.406591 0.145242 -0.075624 -0.025835 4 C -0.075618 -0.104359 0.145242 5.966738 0.187429 0.395175 5 C 0.145201 -0.104349 -0.075624 0.187429 5.966711 -0.024583 6 H 0.002257 0.001394 -0.025835 0.395175 -0.024583 0.378441 7 H -0.025844 0.001394 0.002257 -0.024582 0.395171 -0.000122 8 O -0.001272 -0.045015 0.565228 -0.082101 0.003662 -0.000912 9 O 0.565254 -0.045013 -0.001273 0.003662 -0.082095 -0.000003 10 C 0.000026 -0.000014 0.000285 -0.030588 -0.026787 -0.000014 11 C -0.005687 -0.000443 0.001198 -0.019628 0.046108 0.000603 12 C 0.001198 -0.000442 -0.005688 0.046095 -0.019630 -0.009599 13 C 0.000286 -0.000014 0.000027 -0.026796 -0.030599 -0.005093 14 H -0.000020 0.000000 0.000002 -0.000005 0.000892 0.000000 15 H 0.000762 0.000022 -0.000021 0.000445 -0.009911 -0.000007 16 H -0.000021 0.000022 0.000762 -0.009917 0.000446 0.000215 17 H 0.000002 0.000000 -0.000020 0.000893 -0.000005 0.000138 18 C -0.018067 0.000844 0.002129 -0.002607 -0.015581 0.000012 19 H 0.002827 0.000592 -0.000185 0.000572 -0.004775 -0.000008 20 H 0.000034 0.000026 0.000004 -0.000019 0.001202 0.000001 21 C 0.002130 0.000845 -0.018076 -0.015581 -0.002604 0.000205 22 H -0.000184 0.000585 0.002833 -0.004774 0.000571 0.000034 23 H 0.000004 0.000026 0.000034 0.001202 -0.000019 0.000001 7 8 9 10 11 12 1 C -0.025844 -0.001272 0.565254 0.000026 -0.005687 0.001198 2 O 0.001394 -0.045015 -0.045013 -0.000014 -0.000443 -0.000442 3 C 0.002257 0.565228 -0.001273 0.000285 0.001198 -0.005688 4 C -0.024582 -0.082101 0.003662 -0.030588 -0.019628 0.046095 5 C 0.395171 0.003662 -0.082095 -0.026787 0.046108 -0.019630 6 H -0.000122 -0.000912 -0.000003 -0.000014 0.000603 -0.009599 7 H 0.378455 -0.000003 -0.000911 -0.005090 -0.009589 0.000603 8 O -0.000003 8.142184 -0.000001 0.000002 0.000001 -0.000237 9 O -0.000911 -0.000001 8.142123 0.000031 -0.000238 0.000001 10 C -0.005090 0.000002 0.000031 5.267111 0.441539 -0.103385 11 C -0.009589 0.000001 -0.000238 0.441539 5.466195 -0.041942 12 C 0.000603 -0.000237 0.000001 -0.103385 -0.041942 5.466264 13 C -0.000015 0.000031 0.000002 0.421994 -0.103382 0.441532 14 H 0.000138 0.000000 0.000000 0.404825 -0.036917 0.002528 15 H 0.000216 0.000000 0.001407 -0.036371 0.397121 0.000028 16 H -0.000007 0.001407 0.000000 0.003161 0.000028 0.397120 17 H 0.000000 0.000000 0.000000 -0.034949 0.002528 -0.036916 18 C 0.000205 0.000035 -0.002745 -0.105604 0.263953 -0.063634 19 H 0.000034 -0.000009 0.003005 0.003845 -0.042827 0.002906 20 H 0.000001 0.000000 -0.000020 -0.001969 -0.053585 0.003718 21 C 0.000012 -0.002748 0.000035 0.009932 -0.063635 0.263958 22 H -0.000008 0.003011 -0.000009 -0.000265 0.002906 -0.042833 23 H 0.000001 -0.000020 0.000000 0.000167 0.003718 -0.053579 13 14 15 16 17 18 1 C 0.000286 -0.000020 0.000762 -0.000021 0.000002 -0.018067 2 O -0.000014 0.000000 0.000022 0.000022 0.000000 0.000844 3 C 0.000027 0.000002 -0.000021 0.000762 -0.000020 0.002129 4 C -0.026796 -0.000005 0.000445 -0.009917 0.000893 -0.002607 5 C -0.030599 0.000892 -0.009911 0.000446 -0.000005 -0.015581 6 H -0.005093 0.000000 -0.000007 0.000215 0.000138 0.000012 7 H -0.000015 0.000138 0.000216 -0.000007 0.000000 0.000205 8 O 0.000031 0.000000 0.000000 0.001407 0.000000 0.000035 9 O 0.000002 0.000000 0.001407 0.000000 0.000000 -0.002745 10 C 0.421994 0.404825 -0.036371 0.003161 -0.034949 -0.105604 11 C -0.103382 -0.036917 0.397121 0.000028 0.002528 0.263953 12 C 0.441532 0.002528 0.000028 0.397120 -0.036916 -0.063634 13 C 5.267112 -0.034947 0.003161 -0.036367 0.404824 0.009933 14 H -0.034947 0.422453 -0.002021 -0.000032 -0.001636 0.001921 15 H 0.003161 -0.002021 0.415104 0.000001 -0.000032 -0.033036 16 H -0.036367 -0.000032 0.000001 0.415093 -0.002021 0.002203 17 H 0.404824 -0.001636 -0.000032 -0.002021 0.422459 -0.000001 18 C 0.009933 0.001921 -0.033036 0.002203 -0.000001 5.494949 19 H -0.000265 -0.000026 -0.000601 -0.000038 0.000001 0.380063 20 H 0.000166 -0.000026 -0.000870 -0.000021 -0.000006 0.396841 21 C -0.105607 -0.000001 0.002203 -0.033033 0.001921 0.219263 22 H 0.003846 0.000001 -0.000038 -0.000602 -0.000026 -0.032876 23 H -0.001971 -0.000006 -0.000021 -0.000869 -0.000026 -0.043401 19 20 21 22 23 1 C 0.002827 0.000034 0.002130 -0.000184 0.000004 2 O 0.000592 0.000026 0.000845 0.000585 0.000026 3 C -0.000185 0.000004 -0.018076 0.002833 0.000034 4 C 0.000572 -0.000019 -0.015581 -0.004774 0.001202 5 C -0.004775 0.001202 -0.002604 0.000571 -0.000019 6 H -0.000008 0.000001 0.000205 0.000034 0.000001 7 H 0.000034 0.000001 0.000012 -0.000008 0.000001 8 O -0.000009 0.000000 -0.002748 0.003011 -0.000020 9 O 0.003005 -0.000020 0.000035 -0.000009 0.000000 10 C 0.003845 -0.001969 0.009932 -0.000265 0.000167 11 C -0.042827 -0.053585 -0.063635 0.002906 0.003718 12 C 0.002906 0.003718 0.263958 -0.042833 -0.053579 13 C -0.000265 0.000166 -0.105607 0.003846 -0.001971 14 H -0.000026 -0.000026 -0.000001 0.000001 -0.000006 15 H -0.000601 -0.000870 0.002203 -0.000038 -0.000021 16 H -0.000038 -0.000021 -0.033033 -0.000602 -0.000869 17 H 0.000001 -0.000006 0.001921 -0.000026 -0.000026 18 C 0.380063 0.396841 0.219263 -0.032876 -0.043401 19 H 0.457498 -0.025157 -0.032878 -0.004042 0.001859 20 H -0.025157 0.472121 -0.043402 0.001858 -0.006038 21 C -0.032878 -0.043402 5.494938 0.380062 0.396846 22 H -0.004042 0.001858 0.380062 0.457505 -0.025160 23 H 0.001859 -0.006038 0.396846 -0.025160 0.472115 Mulliken charges: 1 1 C 0.897120 2 O -0.716297 3 C 0.897205 4 C -0.350876 5 C -0.350831 6 H 0.287695 7 H 0.287682 8 O -0.583242 9 O -0.583212 10 C -0.207879 11 C -0.248027 12 C -0.248064 13 C -0.207855 14 H 0.242875 15 H 0.262460 16 H 0.262470 17 H 0.242871 18 C -0.454799 19 H 0.257610 20 H 0.255139 21 C -0.454786 22 H 0.257605 23 H 0.255136 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.897120 2 O -0.716297 3 C 0.897205 4 C -0.063181 5 C -0.063149 8 O -0.583242 9 O -0.583212 10 C 0.034997 11 C 0.014433 12 C 0.014406 13 C 0.035016 18 C 0.057951 21 C 0.057955 APT charges: 1 1 C -0.107258 2 O -0.539138 3 C -0.107079 4 C -0.544967 5 C -0.544999 6 H 0.633818 7 H 0.633846 8 O 0.232641 9 O 0.232808 10 C -0.695823 11 C -0.545584 12 C -0.545522 13 C -0.695773 14 H 0.699772 15 H 0.576586 16 H 0.576545 17 H 0.699719 18 C -0.979143 19 H 0.384106 20 H 0.615274 21 C -0.979251 22 H 0.384131 23 H 0.615293 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.107258 2 O -0.539138 3 C -0.107079 4 C 0.088851 5 C 0.088847 8 O 0.232641 9 O 0.232808 10 C 0.003948 11 C 0.031001 12 C 0.031023 13 C 0.003946 18 C 0.020238 21 C 0.020172 Electronic spatial extent (au): = 1847.4384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5113 Y= 0.0008 Z= -2.2074 Tot= 5.9370 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0086 YY= -84.6385 ZZ= -70.1069 XY= 0.0002 XZ= 2.0891 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7573 YY= -4.3871 ZZ= 10.1444 XY= 0.0002 XZ= 2.0891 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5766 YYY= 0.0091 ZZZ= 1.6717 XYY= 30.7254 XXY= -0.0023 XXZ= -14.3759 XZZ= 0.5409 YZZ= -0.0006 YYZ= -5.9670 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.5342 YYYY= -857.6213 ZZZZ= -408.7490 XXXY= 0.0171 XXXZ= -12.8973 YYYX= -0.0016 YYYZ= 0.0016 ZZZX= -7.5792 ZZZY= 0.0010 XXYY= -375.4138 XXZZ= -245.9167 YYZZ= -186.0763 XXYZ= -0.0039 YYXZ= -0.9456 ZZXY= -0.0036 N-N= 8.242956507003D+02 E-N=-3.065712345786D+03 KE= 6.044421240925D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.857 -0.003 122.585 -7.895 0.003 70.676 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005800 -0.000010489 0.000008942 2 8 -0.000007021 0.000027253 0.000005253 3 6 0.000009539 -0.000026129 -0.000025613 4 6 0.000010701 0.000014145 0.000013491 5 6 0.000000857 -0.000006835 0.000004601 6 1 -0.000011147 -0.000000194 -0.000006329 7 1 0.000003645 -0.000000925 0.000000858 8 8 0.000001336 0.000006342 0.000004592 9 8 0.000001768 -0.000000991 -0.000002182 10 6 -0.000002646 0.000004536 -0.000001045 11 6 0.000004327 0.000003863 -0.000005579 12 6 0.000009191 0.000005227 -0.000009375 13 6 -0.000012070 -0.000011730 0.000005795 14 1 0.000000240 -0.000000512 -0.000000446 15 1 -0.000006453 -0.000001411 -0.000003837 16 1 0.000001206 0.000000513 0.000000539 17 1 0.000004770 0.000000659 0.000004380 18 6 0.000001375 0.000001596 -0.000001094 19 1 0.000003704 0.000002814 0.000002438 20 1 -0.000004193 0.000001191 0.000002313 21 6 -0.000006043 -0.000008197 0.000001225 22 1 0.000003539 0.000001270 0.000005227 23 1 -0.000000826 -0.000001994 -0.000004152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027253 RMS 0.000007829 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2806 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373231 1.145061 -0.198672 2 8 0 -1.903425 -0.000136 0.397700 3 6 0 -1.373043 -1.145147 -0.198641 4 6 0 -0.307673 -0.692527 -1.123724 5 6 0 -0.307774 0.692618 -1.123696 6 1 0 -0.023751 -1.318365 -1.936977 7 1 0 -0.024022 1.318530 -1.936959 8 8 0 -1.754555 -2.239300 0.078564 9 8 0 -1.754993 2.239095 0.078611 10 6 0 2.362969 0.693960 -0.649986 11 6 0 1.417812 1.357931 0.104681 12 6 0 1.418038 -1.357769 0.104311 13 6 0 2.363060 -0.693431 -0.650220 14 1 0 2.926276 1.225544 -1.392801 15 1 0 1.298775 2.419874 -0.003917 16 1 0 1.299060 -2.419683 -0.004633 17 1 0 2.926337 -1.224688 -1.393294 18 6 0 1.003949 0.779130 1.447813 19 1 0 0.053428 1.177010 1.767999 20 1 0 1.738058 1.125675 2.167204 21 6 0 1.004205 -0.779400 1.447640 22 1 0 0.053846 -1.177682 1.767817 23 1 0 1.738477 -1.125875 2.166903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395794 0.000000 3 C 2.290208 1.395700 0.000000 4 C 2.316865 2.310965 1.481775 0.000000 5 C 1.481747 2.310986 2.316874 1.385145 0.000000 6 H 3.303221 3.274388 2.207353 1.064737 2.187726 7 H 2.207283 3.274395 3.303228 2.187729 1.064743 8 O 3.417041 2.266686 1.191454 2.435460 3.483496 9 O 1.191444 2.266716 3.416994 3.483497 2.435483 10 C 3.790299 4.447643 4.188534 3.046162 2.712429 11 C 2.815539 3.600114 3.761154 2.947992 2.220180 12 C 3.761269 3.600190 2.815515 2.220068 2.947969 13 C 4.188534 4.447661 3.790309 2.712384 3.046090 14 H 4.462979 5.294733 5.052756 3.769593 3.288694 15 H 2.966933 4.033835 4.459362 3.677184 2.611191 16 H 4.459394 4.033856 2.966853 2.610944 3.677042 17 H 5.052635 5.294695 4.462981 3.288570 3.769379 18 C 2.914756 3.187917 3.473290 3.240205 2.888038 19 H 2.429849 2.663206 3.360789 3.462315 2.954150 20 H 3.908690 4.202261 4.520266 4.280313 3.899101 21 C 3.473629 3.188094 2.914674 2.887990 3.240355 22 H 3.361363 2.663596 2.429820 2.954163 3.462606 23 H 4.520599 4.202477 3.908673 3.899070 4.280432 6 7 8 9 10 6 H 0.000000 7 H 2.636895 0.000000 8 O 2.811798 4.440184 0.000000 9 O 4.440193 2.811801 4.478395 0.000000 10 C 3.376719 2.782825 5.107720 4.458241 0.000000 11 C 3.661834 2.499746 4.796318 3.292996 1.379746 12 C 2.499433 3.661817 3.292887 4.796480 2.381481 13 C 2.782652 3.376662 4.458205 5.107765 1.387391 14 H 3.933225 3.001502 6.006682 5.010651 1.073159 15 H 4.411374 2.588319 5.571133 3.060227 2.128073 16 H 2.587795 4.411198 3.060069 5.571210 3.353082 17 H 3.001231 3.932957 5.010644 6.006593 2.133331 18 C 4.112475 3.578318 4.312204 3.408515 2.500990 19 H 4.467628 3.708468 4.218313 2.693035 3.378456 20 H 5.091326 4.470600 5.280513 4.219399 2.917781 21 C 3.578102 4.112672 3.408289 4.312624 2.901218 22 H 3.708275 4.467941 2.692753 4.218966 3.831561 23 H 4.470383 5.091483 4.219259 5.280939 3.411253 11 12 13 14 15 11 C 0.000000 12 C 2.715700 0.000000 13 C 2.381481 1.379757 0.000000 14 H 2.129658 3.345091 2.133331 0.000000 15 H 1.074098 3.781075 3.353070 2.450344 0.000000 16 H 3.781061 1.074098 2.128104 4.226408 4.839558 17 H 3.345071 2.129671 1.073161 2.450232 4.226365 18 C 1.519967 2.557891 2.901269 3.458861 2.210540 19 H 2.158913 3.324925 3.831545 4.271565 2.497056 20 H 2.100119 3.244293 3.411400 3.754393 2.565480 21 C 2.557888 1.519968 2.500979 3.972690 3.525499 22 H 3.325020 2.158866 3.378442 4.900597 4.198964 23 H 3.244206 2.100176 2.917754 4.428490 4.180686 16 17 18 19 20 16 H 0.000000 17 H 2.450393 0.000000 18 C 3.525492 3.972752 0.000000 19 H 4.198813 4.900565 1.079036 0.000000 20 H 4.180809 4.428698 1.084681 1.732045 0.000000 21 C 2.210558 3.458870 1.558529 2.198670 2.164630 22 H 2.496939 4.271538 2.198683 2.354692 2.881239 23 H 2.565657 3.754435 2.164639 2.881283 2.251550 21 22 23 21 C 0.000000 22 H 1.079039 0.000000 23 H 1.084683 1.732032 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051235 0.9038751 0.6879355 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 825.0088315431 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_irc.chk" B after Tr= 0.119265 0.000003 0.012009 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -605.604273310 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-01 7.18D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.16D-02 4.55D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.38D-04 3.02D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.25D-06 3.48D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.33D-08 2.63D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.28D-10 2.65D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.89D-12 2.17D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.37D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 473 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000380772 0.000251920 0.000057945 2 8 0.000322847 0.000027200 -0.000681910 3 6 0.000396221 -0.000288612 0.000023251 4 6 0.006101379 -0.003432124 0.004575791 5 6 0.006090586 0.003439837 0.004567594 6 1 -0.000491169 0.000326546 0.000045740 7 1 -0.000476070 -0.000327607 0.000053004 8 8 -0.000387649 0.000028603 -0.000042714 9 8 -0.000387235 -0.000023476 -0.000049615 10 6 0.001201175 -0.002191000 -0.001107188 11 6 -0.007415055 -0.001718296 -0.003398202 12 6 -0.007411318 0.001726988 -0.003401340 13 6 0.001191560 0.002184154 -0.001099658 14 1 0.000355228 -0.000024387 0.000354404 15 1 -0.000151130 -0.000112246 -0.000065752 16 1 -0.000143252 0.000111305 -0.000061169 17 1 0.000359945 0.000024455 0.000359410 18 6 0.000049741 -0.000017954 -0.000008537 19 1 0.000055055 -0.000012845 0.000148729 20 1 0.000129067 0.000045520 -0.000204158 21 6 0.000042045 0.000011349 -0.000006443 22 1 0.000054864 0.000016925 0.000151484 23 1 0.000132394 -0.000046257 -0.000210666 ------------------------------------------------------------------- Cartesian Forces: Max 0.007415055 RMS 0.002072422 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 = 0.000007758 at pt 43 Maximum DWI gradient std dev = 0.037353218 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28059 NET REACTION COORDINATE UP TO THIS POINT = 0.28059 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372240 1.145659 -0.198759 2 8 0 -1.902856 -0.000118 0.396426 3 6 0 -1.372036 -1.145773 -0.198772 4 6 0 -0.292835 -0.699593 -1.111790 5 6 0 -0.292947 0.699687 -1.111750 6 1 0 -0.035874 -1.315464 -1.942905 7 1 0 -0.035990 1.315651 -1.942790 8 8 0 -1.755385 -2.239404 0.078593 9 8 0 -1.755819 2.239202 0.078631 10 6 0 2.365626 0.688655 -0.652409 11 6 0 1.399877 1.353358 0.096019 12 6 0 1.400100 -1.353195 0.095650 13 6 0 2.365721 -0.688127 -0.652625 14 1 0 2.938298 1.225765 -1.383852 15 1 0 1.294046 2.417539 -0.005887 16 1 0 1.294451 -2.417369 -0.006534 17 1 0 2.938446 -1.224928 -1.384255 18 6 0 1.004007 0.779029 1.447876 19 1 0 0.054731 1.176305 1.772715 20 1 0 1.742795 1.127511 2.161307 21 6 0 1.004255 -0.779302 1.447700 22 1 0 0.055149 -1.176956 1.772576 23 1 0 1.743255 -1.127715 2.160944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395923 0.000000 3 C 2.291431 1.395907 0.000000 4 C 2.324585 2.314335 1.482347 0.000000 5 C 1.482335 2.314331 2.324582 1.399280 0.000000 6 H 3.299250 3.269286 2.203661 1.065870 2.194935 7 H 2.203658 3.269307 3.299276 2.194935 1.065864 8 O 3.417949 2.266532 1.191603 2.434560 3.491976 9 O 1.191602 2.266531 3.417937 3.491982 2.434566 10 C 3.792927 4.449090 4.188201 3.034086 2.697986 11 C 2.795473 3.581925 3.743803 2.922103 2.179827 12 C 3.743904 3.582012 2.795434 2.179710 2.922079 13 C 4.188211 4.449114 3.792921 2.697941 3.034030 14 H 4.471197 5.301787 5.060394 3.771106 3.285078 15 H 2.960399 4.028288 4.454480 3.668478 2.586986 16 H 4.454589 4.028431 2.960417 2.586856 3.668429 17 H 5.060346 5.301810 4.471229 3.285025 3.770981 18 C 2.914168 3.187863 3.473024 3.228004 2.870552 19 H 2.433906 2.666513 3.363699 3.458347 2.944179 20 H 3.908156 4.204417 4.521058 4.265590 3.878167 21 C 3.473331 3.188040 2.914092 2.870502 3.228146 22 H 3.364245 2.666931 2.433936 2.944238 3.458656 23 H 4.521365 4.204656 3.908149 3.878110 4.265682 6 7 8 9 10 6 H 0.000000 7 H 2.631115 0.000000 8 O 2.810131 4.436296 0.000000 9 O 4.436268 2.810143 4.478606 0.000000 10 C 3.383648 2.797493 5.107898 4.463735 0.000000 11 C 3.652562 2.493969 4.781623 3.277719 1.390916 12 C 2.493823 3.652442 3.277613 4.781781 2.379282 13 C 2.797504 3.383469 4.463704 5.107943 1.376782 14 H 3.951719 3.027686 6.014715 5.020024 1.073056 15 H 4.410900 2.595139 5.567161 3.056244 2.134319 16 H 2.594897 4.410737 3.056210 5.567320 3.348426 17 H 3.027683 3.951427 5.020073 6.014679 2.127327 18 C 4.118938 3.586945 4.312785 3.409336 2.504669 19 H 4.474702 3.719224 4.220620 2.697733 3.385154 20 H 5.096699 4.476950 5.283093 4.220627 2.915049 21 C 3.586856 4.119024 3.409100 4.313203 2.901497 22 H 3.719176 4.474969 2.697481 4.221278 3.833975 23 H 4.476843 5.096704 4.220488 5.283529 3.406098 11 12 13 14 15 11 C 0.000000 12 C 2.706554 0.000000 13 C 2.379282 1.390919 0.000000 14 H 2.138466 3.347538 2.127327 0.000000 15 H 1.074275 3.773592 3.348420 2.454114 0.000000 16 H 3.773595 1.074276 2.134322 4.227489 4.834909 17 H 3.347532 2.138476 1.073058 2.450694 4.227472 18 C 1.521211 2.555736 2.901536 3.458285 2.209584 19 H 2.156867 3.319779 3.833934 4.275666 2.497997 20 H 2.105709 3.246271 3.406286 3.742597 2.561694 21 C 2.555738 1.521212 2.504649 3.972216 3.523732 22 H 3.319884 2.156858 3.385159 4.903943 4.197404 23 H 3.246159 2.105715 2.914939 4.419567 4.179208 16 17 18 19 20 16 H 0.000000 17 H 2.454129 0.000000 18 C 3.523724 3.972262 0.000000 19 H 4.197276 4.903895 1.079108 0.000000 20 H 4.179321 4.419792 1.084541 1.732900 0.000000 21 C 2.209587 3.458272 1.558331 2.198096 2.165782 22 H 2.497945 4.275662 2.198100 2.353261 2.882677 23 H 2.561756 3.742508 2.165786 2.882766 2.255226 21 22 23 21 C 0.000000 22 H 1.079109 0.000000 23 H 1.084542 1.732904 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2076263 0.9064957 0.6890572 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 825.6033086843 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.81D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_irc.chk" B after Tr= 0.000028 0.000000 0.000002 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -605.606514851 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-01 7.27D-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= 2.14D-02 4.29D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.38D-04 3.01D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.34D-06 3.37D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.40D-08 2.63D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.36D-10 2.57D-06. 64 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.01D-12 2.14D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.45D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 473 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000770788 0.000584178 0.000044315 2 8 0.000651083 0.000001030 -0.001562294 3 6 0.000771648 -0.000586472 0.000039479 4 6 0.013248992 -0.006840180 0.010265494 5 6 0.013245593 0.006838420 0.010274246 6 1 -0.000949284 0.000470899 -0.000139800 7 1 -0.000947138 -0.000468175 -0.000141644 8 8 -0.000935311 -0.000038838 -0.000026074 9 8 -0.000933854 0.000039899 -0.000027985 10 6 0.002474708 -0.004423047 -0.002272078 11 6 -0.016012136 -0.003928436 -0.007658260 12 6 -0.016013117 0.003925944 -0.007656957 13 6 0.002477497 0.004423302 -0.002266750 14 1 0.000862137 -0.000010341 0.000751066 15 1 -0.000315527 -0.000223474 -0.000127084 16 1 -0.000314307 0.000224383 -0.000126174 17 1 0.000862709 0.000010535 0.000752969 18 6 0.000098484 -0.000084757 0.000035999 19 1 0.000100032 -0.000055044 0.000349711 20 1 0.000329812 0.000132442 -0.000446295 21 6 0.000097245 0.000084857 0.000035299 22 1 0.000100181 0.000055094 0.000349864 23 1 0.000329764 -0.000132220 -0.000447046 ------------------------------------------------------------------- Cartesian Forces: Max 0.016013117 RMS 0.004489567 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 = 0.000005175 at pt 69 Maximum DWI gradient std dev = 0.016036299 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28053 NET REACTION COORDINATE UP TO THIS POINT = 0.56112 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371409 1.146275 -0.198769 2 8 0 -1.902339 -0.000117 0.395105 3 6 0 -1.371204 -1.146390 -0.198786 4 6 0 -0.278035 -0.706960 -1.099944 5 6 0 -0.278149 0.707053 -1.099899 6 1 0 -0.047569 -1.311902 -1.948166 7 1 0 -0.047673 1.312097 -1.948044 8 8 0 -1.756203 -2.239488 0.078603 9 8 0 -1.756636 2.239287 0.078640 10 6 0 2.368390 0.683620 -0.654920 11 6 0 1.381890 1.348909 0.087374 12 6 0 1.382113 -1.348748 0.087006 13 6 0 2.368487 -0.683090 -0.655131 14 1 0 2.950690 1.226282 -1.374366 15 1 0 1.289929 2.415278 -0.007394 16 1 0 1.290345 -2.415109 -0.008034 17 1 0 2.950849 -1.225447 -1.374757 18 6 0 1.004135 0.778921 1.447928 19 1 0 0.056029 1.175458 1.777397 20 1 0 1.747388 1.129423 2.155499 21 6 0 1.004382 -0.779194 1.447751 22 1 0 0.056447 -1.176111 1.777259 23 1 0 1.747849 -1.129626 2.155131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395990 0.000000 3 C 2.292665 1.395977 0.000000 4 C 2.332823 2.318008 1.483309 0.000000 5 C 1.483297 2.317999 2.332815 1.414013 0.000000 6 H 3.294780 3.263720 2.199940 1.067029 2.202023 7 H 2.199940 3.263746 3.294814 2.202028 1.067027 8 O 3.418829 2.266343 1.191651 2.433639 3.500803 9 O 1.191651 2.266343 3.418820 3.500813 2.433643 10 C 3.795817 4.450750 4.188265 3.022470 2.683790 11 C 2.775535 3.563809 3.726652 2.896838 2.139469 12 C 3.726753 3.563896 2.775496 2.139354 2.896814 13 C 4.188277 4.450776 3.795812 2.683749 3.022417 14 H 4.479841 5.309141 5.068563 3.773248 3.281819 15 H 2.954609 4.023271 4.450139 3.660675 2.563293 16 H 4.450255 4.023424 2.954637 2.563174 3.660634 17 H 5.068524 5.309170 4.479878 3.281775 3.773134 18 C 2.913721 3.187935 3.472856 3.216124 2.853216 19 H 2.437963 2.669816 3.366494 3.454590 2.934266 20 H 3.907654 4.206585 4.521903 4.251183 3.857307 21 C 3.473159 3.188111 2.913645 2.853167 3.216261 22 H 3.367036 2.670235 2.437997 2.934328 3.454896 23 H 4.522205 4.206823 3.907647 3.857249 4.251268 6 7 8 9 10 6 H 0.000000 7 H 2.623999 0.000000 8 O 2.808494 4.431718 0.000000 9 O 4.431681 2.808502 4.478775 0.000000 10 C 3.389904 2.811497 5.108315 4.469234 0.000000 11 C 3.642347 2.487556 4.767002 3.262392 1.402424 12 C 2.487423 3.642226 3.262287 4.767159 2.377754 13 C 2.811525 3.389723 4.469207 5.108361 1.366710 14 H 3.970036 3.053957 6.023083 5.029546 1.072921 15 H 4.409917 2.602366 5.563557 3.052857 2.140329 16 H 2.602152 4.409762 3.052836 5.563723 3.344064 17 H 3.053978 3.969751 5.029600 6.023053 2.121782 18 C 4.124449 3.594885 4.313388 3.410202 2.508434 19 H 4.480794 3.729388 4.222790 2.702455 3.391915 20 H 5.101177 4.482709 5.285661 4.221768 2.912532 21 C 3.594806 4.124529 3.409964 4.313804 2.901993 22 H 3.729350 4.481060 2.702204 4.223449 3.836558 23 H 4.482611 5.101172 4.221629 5.286096 3.401370 11 12 13 14 15 11 C 0.000000 12 C 2.697657 0.000000 13 C 2.377753 1.402427 0.000000 14 H 2.147756 3.350645 2.121783 0.000000 15 H 1.074514 3.766337 3.344060 2.457734 0.000000 16 H 3.766340 1.074514 2.140330 4.228870 4.830387 17 H 3.350637 2.147764 1.072921 2.451729 4.228856 18 C 1.522725 2.553810 2.902032 3.457536 2.208461 19 H 2.155034 3.314745 3.836516 4.279633 2.499028 20 H 2.111612 3.248603 3.401560 3.730586 2.557498 21 C 2.553813 1.522727 2.508412 3.971699 3.521879 22 H 3.314851 2.155029 3.391920 4.907227 4.195776 23 H 3.248489 2.111615 2.912414 4.410723 4.177625 16 17 18 19 20 16 H 0.000000 17 H 2.457743 0.000000 18 C 3.521870 3.971742 0.000000 19 H 4.195649 4.907179 1.079211 0.000000 20 H 4.177735 4.410946 1.084405 1.733717 0.000000 21 C 2.208462 3.457518 1.558115 2.197431 2.166976 22 H 2.498978 4.279627 2.197435 2.351569 2.884065 23 H 2.557549 3.730483 2.166979 2.884155 2.259049 21 22 23 21 C 0.000000 22 H 1.079212 0.000000 23 H 1.084405 1.733721 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2100459 0.9090183 0.6900966 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 826.1741892552 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.84D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_irc.chk" B after Tr= 0.000050 0.000000 0.000033 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -605.610462896 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-01 7.13D-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= 2.12D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.38D-04 3.05D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.41D-06 3.19D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.44D-08 2.63D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.41D-10 2.47D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.13D-12 2.09D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.57D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 472 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001045670 0.000901936 0.000153114 2 8 0.000892631 0.000000017 -0.002537736 3 6 0.001046208 -0.000903111 0.000150148 4 6 0.020577092 -0.010453662 0.016131894 5 6 0.020574479 0.010454360 0.016138050 6 1 -0.001365017 0.000637503 -0.000306405 7 1 -0.001364051 -0.000636831 -0.000305880 8 8 -0.001490500 -0.000079711 -0.000036747 9 8 -0.001489087 0.000080169 -0.000038199 10 6 0.003805059 -0.006365283 -0.003515842 11 6 -0.024852071 -0.006113211 -0.012092815 12 6 -0.024853837 0.006111334 -0.012090128 13 6 0.003807002 0.006366476 -0.003510444 14 1 0.001420190 0.000038143 0.001198510 15 1 -0.000457690 -0.000317203 -0.000163945 16 1 -0.000456814 0.000317091 -0.000163244 17 1 0.001421134 -0.000038396 0.001199518 18 6 0.000199950 -0.000150562 0.000036134 19 1 0.000154469 -0.000106953 0.000556663 20 1 0.000515962 0.000228340 -0.000696936 21 6 0.000198834 0.000150760 0.000034974 22 1 0.000154457 0.000106880 0.000556639 23 1 0.000515931 -0.000228084 -0.000697323 ------------------------------------------------------------------- Cartesian Forces: Max 0.024853837 RMS 0.006971407 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 = 0.000003172 at pt 17 Maximum DWI gradient std dev = 0.008530133 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 0.84167 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370671 1.146896 -0.198628 2 8 0 -1.901896 -0.000117 0.393699 3 6 0 -1.370466 -1.147013 -0.198647 4 6 0 -0.263192 -0.714375 -1.088084 5 6 0 -0.263308 0.714469 -1.088035 6 1 0 -0.058493 -1.307735 -1.952491 7 1 0 -0.058590 1.307934 -1.952363 8 8 0 -1.757028 -2.239546 0.078582 9 8 0 -1.757461 2.239344 0.078618 10 6 0 2.371122 0.679047 -0.657439 11 6 0 1.363911 1.344493 0.078587 12 6 0 1.364131 -1.344333 0.078221 13 6 0 2.371220 -0.678517 -0.657646 14 1 0 2.963466 1.227129 -1.364253 15 1 0 1.286013 2.412949 -0.008737 16 1 0 1.286436 -2.412782 -0.009372 17 1 0 2.963632 -1.226297 -1.364637 18 6 0 1.004286 0.778799 1.447920 19 1 0 0.057356 1.174482 1.782188 20 1 0 1.751935 1.131477 2.149527 21 6 0 1.004532 -0.779072 1.447742 22 1 0 0.057774 -1.175135 1.782049 23 1 0 1.752395 -1.131678 2.149156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395956 0.000000 3 C 2.293909 1.395945 0.000000 4 C 2.341361 2.321895 1.484698 0.000000 5 C 1.484685 2.321883 2.341351 1.428844 0.000000 6 H 3.289842 3.257700 2.196149 1.068259 2.208743 7 H 2.196150 3.257727 3.289878 2.208749 1.068257 8 O 3.419665 2.266126 1.191602 2.432859 3.509758 9 O 1.191602 2.266126 3.419657 3.509770 2.432862 10 C 3.798737 4.452509 4.188611 3.011095 2.669624 11 C 2.755690 3.545810 3.709619 2.871850 2.098994 12 C 3.709718 3.545896 2.755651 2.098880 2.871825 13 C 4.188624 4.452535 3.798734 2.669586 3.011043 14 H 4.488860 5.316792 5.077219 3.775849 3.278901 15 H 2.949054 4.018409 4.445928 3.653106 2.539708 16 H 4.446048 4.018567 2.949088 2.539597 3.653070 17 H 5.077185 5.316825 4.488900 3.278863 3.775742 18 C 2.913251 3.188100 3.472661 3.204276 2.835842 19 H 2.442059 2.673248 3.369232 3.450941 2.924486 20 H 3.907011 4.208790 4.522700 4.236747 3.836262 21 C 3.472963 3.188275 2.913175 2.835793 3.204411 22 H 3.369773 2.673666 2.442093 2.924549 3.451244 23 H 4.523000 4.209026 3.907003 3.836203 4.236830 6 7 8 9 10 6 H 0.000000 7 H 2.615669 0.000000 8 O 2.806875 4.426516 0.000000 9 O 4.426474 2.806879 4.478890 0.000000 10 C 3.395216 2.824151 5.108966 4.474539 0.000000 11 C 3.630816 2.479839 4.752430 3.247109 1.413870 12 C 2.479716 3.630692 3.247005 4.752586 2.376824 13 C 2.824189 3.395033 4.474514 5.109011 1.357563 14 H 3.987957 3.079810 6.031805 5.039207 1.072778 15 H 4.407876 2.608965 5.559985 3.049672 2.145855 16 H 2.608768 4.407725 3.049659 5.560155 3.340051 17 H 3.079845 3.987678 5.039264 6.031780 2.116963 18 C 4.128670 3.601612 4.313971 3.411073 2.512116 19 H 4.485828 3.738733 4.224909 2.707331 3.398639 20 H 5.104307 4.487164 5.288235 4.222782 2.909836 21 C 3.601540 4.128745 3.410835 4.314387 2.902665 22 H 3.738702 4.486091 2.707079 4.225568 3.839359 23 H 4.487072 5.104295 4.222642 5.288668 3.396840 11 12 13 14 15 11 C 0.000000 12 C 2.688826 0.000000 13 C 2.376821 1.413874 0.000000 14 H 2.157345 3.354254 2.116963 0.000000 15 H 1.074845 3.759100 3.340048 2.461187 0.000000 16 H 3.759103 1.074846 2.145855 4.230495 4.825732 17 H 3.354246 2.157354 1.072778 2.453426 4.230483 18 C 1.524602 2.552108 2.902703 3.456545 2.207185 19 H 2.153659 3.309924 3.839318 4.283496 2.500162 20 H 2.117719 3.251205 3.397030 3.718011 2.552912 21 C 2.552110 1.524605 2.512093 3.971093 3.519881 22 H 3.310031 2.153655 3.398644 4.910514 4.194025 23 H 3.251092 2.117721 2.909714 4.401671 4.175931 16 17 18 19 20 16 H 0.000000 17 H 2.461195 0.000000 18 C 3.519872 3.971137 0.000000 19 H 4.193899 4.910468 1.079340 0.000000 20 H 4.176040 4.401893 1.084257 1.734469 0.000000 21 C 2.207184 3.456525 1.557871 2.196672 2.168251 22 H 2.500114 4.283488 2.196677 2.349618 2.885426 23 H 2.552957 3.717901 2.168254 2.885515 2.263155 21 22 23 21 C 0.000000 22 H 1.079342 0.000000 23 H 1.084257 1.734474 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2124610 0.9114998 0.6910790 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 826.7468792740 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_irc.chk" B after Tr= 0.000076 0.000000 0.000064 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -605.616052454 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-01 6.78D-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= 2.11D-02 3.63D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.37D-04 3.04D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.46D-06 2.94D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.45D-08 2.62D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.39D-10 2.53D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.19D-12 2.01D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.67D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 472 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001302222 0.001170107 0.000487906 2 8 0.000979461 -0.000000184 -0.003585362 3 6 0.001302868 -0.001171126 0.000485770 4 6 0.027280201 -0.013595323 0.021549322 5 6 0.027277318 0.013596477 0.021555838 6 1 -0.001625953 0.000834999 -0.000353424 7 1 -0.001624964 -0.000834404 -0.000352920 8 8 -0.002026351 -0.000066437 -0.000122609 9 8 -0.002024961 0.000066531 -0.000123880 10 6 0.004862235 -0.007525738 -0.004587762 11 6 -0.032780592 -0.008094877 -0.016332698 12 6 -0.032782699 0.008092702 -0.016329016 13 6 0.004863643 0.007527260 -0.004582468 14 1 0.001949002 0.000117115 0.001663342 15 1 -0.000605970 -0.000417639 -0.000211059 16 1 -0.000605202 0.000417508 -0.000210372 17 1 0.001949877 -0.000117425 0.001664182 18 6 0.000257464 -0.000230947 -0.000104908 19 1 0.000209825 -0.000161551 0.000759878 20 1 0.000688297 0.000327632 -0.000961417 21 6 0.000256282 0.000231177 -0.000106293 22 1 0.000209795 0.000161433 0.000759763 23 1 0.000688202 -0.000327290 -0.000961815 ------------------------------------------------------------------- Cartesian Forces: Max 0.032782699 RMS 0.009213890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006672 at pt 27 Maximum DWI gradient std dev = 0.006037442 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28056 NET REACTION COORDINATE UP TO THIS POINT = 1.12222 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369947 1.147513 -0.198282 2 8 0 -1.901543 -0.000117 0.392179 3 6 0 -1.369741 -1.147630 -0.198301 4 6 0 -0.248266 -0.721664 -1.076127 5 6 0 -0.248383 0.721759 -1.076075 6 1 0 -0.068240 -1.303026 -1.955624 7 1 0 -0.068331 1.303228 -1.955493 8 8 0 -1.757877 -2.239570 0.078514 9 8 0 -1.758309 2.239368 0.078550 10 6 0 2.373718 0.675050 -0.659907 11 6 0 1.345990 1.340054 0.069567 12 6 0 1.346210 -1.339895 0.069203 13 6 0 2.373816 -0.674519 -0.660112 14 1 0 2.976573 1.228342 -1.353440 15 1 0 1.281953 2.410442 -0.010175 16 1 0 1.282379 -2.410276 -0.010805 17 1 0 2.976744 -1.227513 -1.353820 18 6 0 1.004414 0.778659 1.447796 19 1 0 0.058737 1.173399 1.787178 20 1 0 1.756528 1.133692 2.143161 21 6 0 1.004659 -0.778931 1.447618 22 1 0 0.059154 -1.174053 1.787039 23 1 0 1.756989 -1.133890 2.142788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395813 0.000000 3 C 2.295143 1.395803 0.000000 4 C 2.350022 2.325914 1.486516 0.000000 5 C 1.486503 2.325900 2.350009 1.443424 0.000000 6 H 3.284484 3.251269 2.192313 1.069535 2.214907 7 H 2.192314 3.251298 3.284523 2.214915 1.069533 8 O 3.420444 2.265871 1.191474 2.432315 3.518681 9 O 1.191474 2.265872 3.420437 3.518696 2.432318 10 C 3.801492 4.454278 4.189120 2.999808 2.655333 11 C 2.735896 3.527975 3.692631 2.846919 2.058351 12 C 3.692730 3.528061 2.735857 2.058238 2.846894 13 C 4.189134 4.454305 3.801490 2.655298 2.999758 14 H 4.498128 5.324689 5.086259 3.778759 3.276263 15 H 2.943288 4.013394 4.441480 3.645259 2.515894 16 H 4.441604 4.013555 2.943327 2.515790 3.645227 17 H 5.086230 5.324725 4.498170 3.276231 3.778657 18 C 2.912595 3.188323 3.472295 3.192235 2.818273 19 H 2.446192 2.676913 3.371921 3.447322 2.914879 20 H 3.906071 4.211051 4.523322 4.222009 3.814818 21 C 3.472596 3.188497 2.912519 2.818224 3.192368 22 H 3.372461 2.677329 2.446225 2.914941 3.447623 23 H 4.523619 4.211285 3.906063 3.814759 4.222088 6 7 8 9 10 6 H 0.000000 7 H 2.606254 0.000000 8 O 2.805300 4.420765 0.000000 9 O 4.420719 2.805301 4.478938 0.000000 10 C 3.399239 2.834916 5.109829 4.479515 0.000000 11 C 3.617640 2.470329 4.737909 3.231953 1.424987 12 C 2.470213 3.617515 3.231850 4.738064 2.376422 13 C 2.834962 3.399055 4.479491 5.109875 1.349569 14 H 4.005164 3.104757 6.040855 5.048948 1.072639 15 H 4.404275 2.614087 5.556172 3.046363 2.150742 16 H 2.613904 4.404128 3.046355 5.556345 3.336404 17 H 3.104802 4.004889 5.049008 6.040834 2.113031 18 C 4.131254 3.606706 4.314497 3.411912 2.515580 19 H 4.489696 3.747077 4.227053 2.712445 3.405248 20 H 5.105626 4.489746 5.290814 4.223650 2.906625 21 C 3.606638 4.131326 3.411674 4.314913 2.903454 22 H 3.747050 4.489957 2.712192 4.227712 3.842386 23 H 4.489659 5.105608 4.223510 5.291245 3.392303 11 12 13 14 15 11 C 0.000000 12 C 2.679950 0.000000 13 C 2.376418 1.424992 0.000000 14 H 2.167078 3.358250 2.113031 0.000000 15 H 1.075263 3.751728 3.336401 2.464439 0.000000 16 H 3.751731 1.075263 2.150741 4.232317 4.820719 17 H 3.358242 2.167087 1.072639 2.455855 4.232306 18 C 1.526878 2.550611 2.903492 3.455221 2.205771 19 H 2.152901 3.305400 3.842346 4.287221 2.501401 20 H 2.123893 3.253967 3.392494 3.704549 2.547973 21 C 2.550614 1.526881 2.515555 3.970329 3.517692 22 H 3.305509 2.152899 3.405252 4.913801 4.192114 23 H 3.253854 2.123895 2.906501 4.392168 4.174111 16 17 18 19 20 16 H 0.000000 17 H 2.464445 0.000000 18 C 3.517683 3.970373 0.000000 19 H 4.191989 4.913757 1.079492 0.000000 20 H 4.174219 4.392390 1.084093 1.735164 0.000000 21 C 2.205768 3.455198 1.557590 2.195828 2.169612 22 H 2.501354 4.287211 2.195833 2.347452 2.886796 23 H 2.548015 3.704434 2.169615 2.886884 2.267583 21 22 23 21 C 0.000000 22 H 1.079494 0.000000 23 H 1.084093 1.735169 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2149387 0.9139884 0.6920260 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 827.3428723116 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.89D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_irc.chk" B after Tr= 0.000106 0.000000 0.000095 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -605.623047369 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 6.26D-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= 2.10D-02 3.28D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.36D-04 3.01D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.50D-06 2.67D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.44D-08 2.58D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.35D-10 2.61D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.16D-12 1.91D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.65D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 473 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001622726 0.001359106 0.001053769 2 8 0.000882951 -0.000000260 -0.004657878 3 6 0.001623563 -0.001360097 0.001052106 4 6 0.032819247 -0.015784115 0.026154726 5 6 0.032816544 0.015785676 0.026161866 6 1 -0.001679559 0.001033057 -0.000261157 7 1 -0.001678519 -0.001032446 -0.000260710 8 8 -0.002526918 0.000002625 -0.000291053 9 8 -0.002525508 -0.000002854 -0.000292273 10 6 0.005445003 -0.007779379 -0.005333121 11 6 -0.039061796 -0.009775871 -0.020100276 12 6 -0.039063826 0.009773417 -0.020095547 13 6 0.005446042 0.007781052 -0.005328089 14 1 0.002395063 0.000217361 0.002112292 15 1 -0.000781058 -0.000526919 -0.000289637 16 1 -0.000780382 0.000526792 -0.000288951 17 1 0.002395872 -0.000217734 0.002113011 18 6 0.000219777 -0.000322282 -0.000434648 19 1 0.000264004 -0.000209935 0.000948479 20 1 0.000842227 0.000422051 -0.001237268 21 6 0.000218488 0.000322596 -0.000436239 22 1 0.000263974 0.000209774 0.000948300 23 1 0.000842084 -0.000421615 -0.001237702 ------------------------------------------------------------------- Cartesian Forces: Max 0.039063826 RMS 0.011029145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008089 at pt 28 Maximum DWI gradient std dev = 0.004601799 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28056 NET REACTION COORDINATE UP TO THIS POINT = 1.40278 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369163 1.148114 -0.197692 2 8 0 -1.901297 -0.000117 0.390518 3 6 0 -1.368958 -1.148231 -0.197713 4 6 0 -0.233253 -0.728694 -1.064013 5 6 0 -0.233371 0.728789 -1.063957 6 1 0 -0.076472 -1.297857 -1.957395 7 1 0 -0.076557 1.298061 -1.957261 8 8 0 -1.758764 -2.239557 0.078387 9 8 0 -1.759196 2.239355 0.078423 10 6 0 2.376101 0.671666 -0.662285 11 6 0 1.328183 1.335561 0.060270 12 6 0 1.328402 -1.335403 0.059909 13 6 0 2.376200 -0.671135 -0.662487 14 1 0 2.989936 1.229934 -1.341862 15 1 0 1.277470 2.407684 -0.011916 16 1 0 1.277900 -2.407519 -0.012543 17 1 0 2.990111 -1.229106 -1.342239 18 6 0 1.004487 0.778498 1.447505 19 1 0 0.060200 1.172247 1.792408 20 1 0 1.761237 1.136063 2.136230 21 6 0 1.004731 -0.778770 1.447326 22 1 0 0.060617 -1.172901 1.792267 23 1 0 1.761696 -1.136259 2.135855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395562 0.000000 3 C 2.296345 1.395552 0.000000 4 C 2.358646 2.329990 1.488729 0.000000 5 C 1.488715 2.329974 2.358632 1.457483 0.000000 6 H 3.278777 3.244504 2.188467 1.070821 2.220392 7 H 2.188469 3.244535 3.278819 2.220401 1.070819 8 O 3.421158 2.265575 1.191290 2.432072 3.527443 9 O 1.191290 2.265576 3.421152 3.527460 2.432074 10 C 3.803926 4.455987 4.189668 2.988498 2.640823 11 C 2.716129 3.510362 3.675642 2.821921 2.017550 12 C 3.675741 3.510448 2.716091 2.017439 2.821897 13 C 4.189683 4.456014 3.803924 2.640791 2.988449 14 H 4.507501 5.332759 5.095557 3.781847 3.273848 15 H 2.936954 4.007995 4.436511 3.636764 2.491610 16 H 4.436637 4.008158 2.936997 2.491511 3.636735 17 H 5.095531 5.332797 4.507545 3.273820 3.781750 18 C 2.911615 3.188580 3.471637 3.179834 2.800394 19 H 2.450339 2.680896 3.374565 3.443665 2.905453 20 H 3.904708 4.213380 4.523650 4.206764 3.792827 21 C 3.471936 3.188752 2.911538 2.800345 3.179965 22 H 3.375103 2.681311 2.450370 2.905515 3.443962 23 H 4.523945 4.213613 3.904699 3.792767 4.206839 6 7 8 9 10 6 H 0.000000 7 H 2.595918 0.000000 8 O 2.803804 4.414570 0.000000 9 O 4.414520 2.803804 4.478912 0.000000 10 C 3.401683 2.843390 5.110864 4.484080 0.000000 11 C 3.602626 2.458685 4.723457 3.216999 1.435609 12 C 2.458575 3.602502 3.216898 4.723611 2.376461 13 C 2.843442 3.401498 4.484057 5.110910 1.342801 14 H 4.021376 3.128376 6.050176 5.058695 1.072512 15 H 4.398759 2.617063 5.551912 3.042669 2.154931 16 H 2.616892 4.398614 3.042665 5.552087 3.333105 17 H 3.128429 4.021105 5.058755 6.050159 2.110043 18 C 4.131956 3.609852 4.314938 3.412687 2.518720 19 H 4.492339 3.754270 4.229291 2.717842 3.411670 20 H 5.104792 4.490034 5.293386 4.224367 2.902655 21 C 3.609789 4.132024 3.412448 4.315353 2.904286 22 H 3.754247 4.492598 2.717588 4.229950 3.845611 23 H 4.489952 5.104771 4.224226 5.293815 3.387576 11 12 13 14 15 11 C 0.000000 12 C 2.670964 0.000000 13 C 2.376457 1.435614 0.000000 14 H 2.176822 3.362530 2.110044 0.000000 15 H 1.075746 3.744123 3.333103 2.467466 0.000000 16 H 3.744126 1.075747 2.154929 4.234291 4.815203 17 H 3.362522 2.176831 1.072512 2.459041 4.234282 18 C 1.529549 2.549298 2.904324 3.453458 2.204241 19 H 2.152848 3.301242 3.845572 4.290726 2.502726 20 H 2.130011 3.256778 3.387767 3.689937 2.542751 21 C 2.549302 1.529552 2.518695 3.969319 3.515289 22 H 3.301352 2.152848 3.411673 4.917041 4.190036 23 H 3.256667 2.130013 2.902529 4.382003 4.172160 16 17 18 19 20 16 H 0.000000 17 H 2.467470 0.000000 18 C 3.515280 3.969364 0.000000 19 H 4.189912 4.917000 1.079664 0.000000 20 H 4.172267 4.382226 1.083913 1.735814 0.000000 21 C 2.204237 3.453434 1.557267 2.194923 2.171054 22 H 2.502678 4.290714 2.194928 2.345148 2.888206 23 H 2.542788 3.689818 2.171056 2.888294 2.272322 21 22 23 21 C 0.000000 22 H 1.079665 0.000000 23 H 1.083912 1.735819 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2175335 0.9165215 0.6929545 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 827.9794685085 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_irc.chk" B after Tr= 0.000136 0.000000 0.000123 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -605.631129443 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 5.66D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.09D-02 3.17D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.34D-04 2.94D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.53D-06 2.75D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.42D-08 2.53D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.30D-10 2.64D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.11D-12 1.84D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.62D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 473 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002053120 0.001458605 0.001793457 2 8 0.000612591 -0.000000296 -0.005708082 3 6 0.002054138 -0.001459606 0.001792054 4 6 0.036958967 -0.016898286 0.029810265 5 6 0.036956957 0.016900300 0.029818128 6 1 -0.001531173 0.001205382 -0.000052416 7 1 -0.001530123 -0.001204739 -0.000052016 8 8 -0.002980175 0.000115365 -0.000528433 9 8 -0.002978724 -0.000115890 -0.000529671 10 6 0.005528027 -0.007306400 -0.005726699 11 6 -0.043456308 -0.011100597 -0.023207921 12 6 -0.043457839 0.011097896 -0.023202087 13 6 0.005528853 0.007308050 -0.005722091 14 1 0.002732005 0.000325978 0.002524115 15 1 -0.000985912 -0.000637738 -0.000404296 16 1 -0.000985337 0.000637615 -0.000403613 17 1 0.002732747 -0.000326422 0.002524726 18 6 0.000084568 -0.000412667 -0.000957660 19 1 0.000316383 -0.000244516 0.001110521 20 1 0.000973945 0.000502771 -0.001514350 21 6 0.000083173 0.000413114 -0.000959406 22 1 0.000316359 0.000244317 0.001110287 23 1 0.000973758 -0.000502237 -0.001514810 ------------------------------------------------------------------- Cartesian Forces: Max 0.043457839 RMS 0.012356717 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 = 0.000008087 at pt 19 Maximum DWI gradient std dev = 0.003602534 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 1.68333 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.368258 1.148689 -0.196838 2 8 0 -1.901173 -0.000118 0.388697 3 6 0 -1.368052 -1.148807 -0.196858 4 6 0 -0.218174 -0.735367 -1.051699 5 6 0 -0.218293 0.735463 -1.051641 6 1 0 -0.082940 -1.292318 -1.957719 7 1 0 -0.083020 1.292526 -1.957583 8 8 0 -1.759700 -2.239505 0.078193 9 8 0 -1.760131 2.239303 0.078228 10 6 0 2.378220 0.668874 -0.664548 11 6 0 1.310541 1.331003 0.050691 12 6 0 1.310759 -1.330846 0.050332 13 6 0 2.378319 -0.668341 -0.664748 14 1 0 3.003473 1.231896 -1.329460 15 1 0 1.272366 2.404642 -0.014117 16 1 0 1.272799 -2.404477 -0.014741 17 1 0 3.003651 -1.231071 -1.329835 18 6 0 1.004485 0.778317 1.446999 19 1 0 0.061771 1.171073 1.797875 20 1 0 1.766102 1.138565 2.128620 21 6 0 1.004729 -0.778589 1.446819 22 1 0 0.062188 -1.171728 1.797733 23 1 0 1.766560 -1.138758 2.128242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395208 0.000000 3 C 2.297496 1.395199 0.000000 4 C 2.367097 2.334056 1.491276 0.000000 5 C 1.491263 2.334039 2.367081 1.470830 0.000000 6 H 3.272807 3.237503 2.184660 1.072080 2.225128 7 H 2.184662 3.237536 3.272853 2.225138 1.072077 8 O 3.421802 2.265234 1.191077 2.432158 3.535943 9 O 1.191077 2.265235 3.421796 3.535962 2.432160 10 C 3.805926 4.457587 4.190137 2.977086 2.626053 11 C 2.696381 3.493027 3.658634 2.796805 1.976648 12 C 3.658733 3.493113 2.696344 1.976539 2.796781 13 C 4.190153 4.457614 3.805924 2.626023 2.977037 14 H 4.516834 5.340924 5.104974 3.785008 3.271606 15 H 2.929795 4.002059 4.430824 3.627388 2.466714 16 H 4.430952 4.002225 2.929841 2.466620 3.627360 17 H 5.104952 5.340964 4.516878 3.271581 3.784914 18 C 2.910203 3.188857 3.470591 3.166958 2.782125 19 H 2.454458 2.685260 3.377158 3.439906 2.896192 20 H 3.902828 4.215784 4.523587 4.190871 3.770195 21 C 3.470890 3.189029 2.910125 2.782077 3.167087 22 H 3.377696 2.685674 2.454487 2.896253 3.440201 23 H 4.523880 4.216015 3.902818 3.770135 4.190943 6 7 8 9 10 6 H 0.000000 7 H 2.584845 0.000000 8 O 2.802432 4.408047 0.000000 9 O 4.407993 2.802430 4.478808 0.000000 10 C 3.402334 2.849314 5.112016 4.488197 0.000000 11 C 3.585710 2.444720 4.709104 3.202311 1.445656 12 C 2.444617 3.585586 3.202211 4.709258 2.376848 13 C 2.849371 3.402149 4.488175 5.112062 1.337215 14 H 4.036373 3.150342 6.059697 5.068370 1.072401 15 H 4.391123 2.617429 5.547076 3.038405 2.158440 16 H 2.617267 4.390981 3.038405 5.547252 3.330119 17 H 3.150402 4.036106 5.068431 6.059683 2.107975 18 C 4.130632 3.610853 4.315275 3.413373 2.521459 19 H 4.493742 3.760210 4.231678 2.723533 3.417845 20 H 5.101599 4.487762 5.295931 4.224932 2.897772 21 C 3.610792 4.130698 3.413134 4.315688 2.905081 22 H 3.760189 4.494000 2.723278 4.232338 3.848980 23 H 4.487684 5.101574 4.224791 5.296358 3.382504 11 12 13 14 15 11 C 0.000000 12 C 2.661850 0.000000 13 C 2.376843 1.445661 0.000000 14 H 2.186471 3.367010 2.107976 0.000000 15 H 1.076270 3.736242 3.330117 2.470261 0.000000 16 H 3.736244 1.076271 2.158437 4.236382 4.809119 17 H 3.367001 2.186481 1.072401 2.462967 4.236374 18 C 1.532582 2.548147 2.905119 3.451146 2.202624 19 H 2.153521 3.297495 3.848941 4.293894 2.504106 20 H 2.135967 3.259541 3.382695 3.673978 2.537331 21 C 2.548151 1.532586 2.521432 3.967966 3.512680 22 H 3.297606 2.153523 3.417847 4.920153 4.187810 23 H 3.259431 2.135968 2.897643 4.371001 4.170085 16 17 18 19 20 16 H 0.000000 17 H 2.470264 0.000000 18 C 3.512671 3.968011 0.000000 19 H 4.187687 4.920113 1.079852 0.000000 20 H 4.170191 4.371225 1.083719 1.736431 0.000000 21 C 2.202620 3.451121 1.556906 2.193989 2.172560 22 H 2.504059 4.293880 2.193995 2.342801 2.889682 23 H 2.537365 3.673854 2.172562 2.889769 2.277322 21 22 23 21 C 0.000000 22 H 1.079853 0.000000 23 H 1.083718 1.736435 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2202868 0.9191252 0.6938773 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 828.6699188101 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_irc.chk" B after Tr= 0.000168 0.000000 0.000149 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -605.639970573 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 5.01D-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= 2.09D-02 3.33D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.31D-04 2.85D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.54D-06 3.01D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.39D-08 2.46D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.25D-10 2.66D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.05D-12 1.79D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.58D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 473 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002600297 0.001476171 0.002628620 2 8 0.000201490 -0.000000321 -0.006698513 3 6 0.002601439 -0.001477184 0.002627327 4 6 0.039672670 -0.017039818 0.032514378 5 6 0.039671755 0.017042340 0.032522984 6 1 -0.001222614 0.001336234 0.000229868 7 1 -0.001221594 -0.001335553 0.000230247 8 8 -0.003375628 0.000257037 -0.000813099 9 8 -0.003374130 -0.000257833 -0.000814396 10 6 0.005189538 -0.006394500 -0.005816944 11 6 -0.046036938 -0.012043842 -0.025549709 12 6 -0.046037614 0.012040909 -0.025542749 13 6 0.005190270 0.006395984 -0.005812852 14 1 0.002954267 0.000430308 0.002887431 15 1 -0.001209712 -0.000739478 -0.000547672 16 1 -0.001209237 0.000739351 -0.000546992 17 1 0.002954941 -0.000430826 0.002887941 18 6 -0.000120894 -0.000489070 -0.001648702 19 1 0.000366765 -0.000260950 0.001236120 20 1 0.001080388 0.000562850 -0.001779063 21 6 -0.000122364 0.000489688 -0.001650527 22 1 0.000366751 0.000260722 0.001235829 23 1 0.001080153 -0.000562217 -0.001779527 ------------------------------------------------------------------- Cartesian Forces: Max 0.046037614 RMS 0.013213002 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007495 at pt 29 Maximum DWI gradient std dev = 0.002981319 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 1.96388 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367176 1.149233 -0.195704 2 8 0 -1.901185 -0.000118 0.386698 3 6 0 -1.366969 -1.149351 -0.195725 4 6 0 -0.203071 -0.741616 -1.039157 5 6 0 -0.203190 0.741714 -1.039095 6 1 0 -0.087486 -1.286498 -1.956585 7 1 0 -0.087562 1.286708 -1.956447 8 8 0 -1.760691 -2.239412 0.077924 9 8 0 -1.761121 2.239209 0.077958 10 6 0 2.380042 0.666615 -0.666685 11 6 0 1.293110 1.326386 0.040852 12 6 0 1.293328 -1.326230 0.040496 13 6 0 2.380141 -0.666082 -0.666884 14 1 0 3.017106 1.234205 -1.316173 15 1 0 1.266509 2.401317 -0.016889 16 1 0 1.266943 -2.401153 -0.017510 17 1 0 3.017288 -1.233381 -1.316545 18 6 0 1.004398 0.778121 1.446234 19 1 0 0.063479 1.169926 1.803548 20 1 0 1.771145 1.141160 2.120257 21 6 0 1.004642 -0.778392 1.446053 22 1 0 0.063896 -1.170582 1.803405 23 1 0 1.771602 -1.141350 2.119877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394763 0.000000 3 C 2.298584 1.394755 0.000000 4 C 2.375261 2.338050 1.494083 0.000000 5 C 1.494070 2.338031 2.375244 1.483330 0.000000 6 H 3.266663 3.230364 2.180943 1.073280 2.229084 7 H 2.180946 3.230399 3.266712 2.229095 1.073277 8 O 3.422373 2.264844 1.190854 2.432579 3.544101 9 O 1.190854 2.264845 3.422368 3.544121 2.432582 10 C 3.807412 4.459042 4.190420 2.965522 2.611018 11 C 2.676651 3.476024 3.641601 2.771571 1.935727 12 C 3.641701 3.476111 2.676615 1.935622 2.771548 13 C 4.190437 4.459069 3.807410 2.610991 2.965472 14 H 4.525992 5.349104 5.114377 3.788158 3.269499 15 H 2.921641 3.995505 4.424300 3.617005 2.441148 16 H 4.424430 3.995672 2.921689 2.441059 3.616980 17 H 5.114358 5.349145 4.526036 3.269478 3.788067 18 C 2.908272 3.189151 3.469086 3.153529 2.763413 19 H 2.458497 2.690050 3.379692 3.435988 2.887057 20 H 3.900358 4.218264 4.523049 4.174238 3.746873 21 C 3.469384 3.189322 2.908193 2.763366 3.153656 22 H 3.380228 2.690463 2.458525 2.887116 3.436280 23 H 4.523340 4.218493 3.900347 3.746814 4.174307 6 7 8 9 10 6 H 0.000000 7 H 2.573206 0.000000 8 O 2.801229 4.401312 0.000000 9 O 4.401253 2.801225 4.478621 0.000000 10 C 3.401056 2.852556 5.113227 4.491857 0.000000 11 C 3.566926 2.428381 4.694889 3.187939 1.455104 12 C 2.428283 3.566804 3.187842 4.695043 2.377495 13 C 2.852618 3.400871 4.491836 5.113273 1.332696 14 H 4.050008 3.170438 6.069338 5.077903 1.072308 15 H 4.381290 2.614909 5.541596 3.033450 2.161339 16 H 2.614756 4.381152 3.033453 5.541774 3.327404 17 H 3.170504 4.049743 5.077964 6.069326 2.106748 18 C 4.127231 3.609609 4.315494 3.413950 2.523738 19 H 4.493930 3.764839 4.234260 2.729504 3.423716 20 H 5.095946 4.482799 5.298420 4.225352 2.891883 21 C 3.609551 4.127295 3.413711 4.315907 2.905758 22 H 3.764821 4.494186 2.729248 4.234918 3.852423 23 H 4.482724 5.095918 4.225211 5.298844 3.376960 11 12 13 14 15 11 C 0.000000 12 C 2.652616 0.000000 13 C 2.377489 1.455110 0.000000 14 H 2.195946 3.371615 2.106748 0.000000 15 H 1.076810 3.728086 3.327403 2.472829 0.000000 16 H 3.728088 1.076811 2.161335 4.238564 4.802471 17 H 3.371606 2.195955 1.072308 2.467586 4.238557 18 C 1.535919 2.547130 2.905797 3.448173 2.200954 19 H 2.154894 3.294188 3.852386 4.296592 2.505513 20 H 2.141670 3.262166 3.377151 3.656518 2.531807 21 C 2.547135 1.535922 2.523711 3.966164 3.509890 22 H 3.294300 2.154896 3.423717 4.923029 4.185477 23 H 3.262057 2.141670 2.891753 4.359011 4.167899 16 17 18 19 20 16 H 0.000000 17 H 2.472830 0.000000 18 C 3.509880 3.966209 0.000000 19 H 4.185354 4.922992 1.080052 0.000000 20 H 4.168003 4.359235 1.083515 1.737025 0.000000 21 C 2.200948 3.448146 1.556513 2.193065 2.174111 22 H 2.505466 4.296575 2.193071 2.340508 2.891237 23 H 2.531839 3.656391 2.174112 2.891322 2.282510 21 22 23 21 C 0.000000 22 H 1.080054 0.000000 23 H 1.083515 1.737029 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2232301 0.9218181 0.6948033 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 829.4244100847 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\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_irc.chk" B after Tr= 0.000200 0.000000 0.000172 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -605.649267326 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 4.45D-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= 2.09D-02 3.35D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.29D-04 2.73D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.54D-06 3.24D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.36D-08 2.40D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.19D-10 2.66D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.99D-12 1.76D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 6 0.003241502 0.001429396 0.003486036 2 8 -0.000308306 -0.000000349 -0.007602749 3 6 0.003242684 -0.001430403 0.003484743 4 6 0.041033631 -0.016393471 0.034314748 5 6 0.041034063 0.016396539 0.034324058 6 1 -0.000811022 0.001420491 0.000540798 7 1 -0.000810050 -0.001419770 0.000541188 8 8 -0.003703481 0.000415602 -0.001123640 9 8 -0.003701941 -0.000416644 -0.001125019 10 6 0.004541044 -0.005300260 -0.005673391 11 6 -0.046997879 -0.012598744 -0.027075975 12 6 -0.046997440 0.012595571 -0.027067923 13 6 0.004541772 0.005301475 -0.005669838 14 1 0.003067694 0.000520145 0.003196109 15 1 -0.001434501 -0.000822242 -0.000706289 16 1 -0.001434115 0.000822098 -0.000705610 17 1 0.003068303 -0.000520737 0.003196527 18 6 -0.000359042 -0.000541283 -0.002466699 19 1 0.000414712 -0.000258247 0.001318784 20 1 0.001159246 0.000598036 -0.002017671 21 6 -0.000360541 0.000542101 -0.002468512 22 1 0.000414707 0.000258004 0.001318433 23 1 0.001158960 -0.000597310 -0.002018108 ------------------------------------------------------------------- Cartesian Forces: Max 0.046997879 RMS 0.013642223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006822 at pt 67 Maximum DWI gradient std dev = 0.002535317 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 2.24443 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.365870 1.149741 -0.194282 2 8 0 -1.901346 -0.000118 0.384504 3 6 0 -1.365662 -1.149859 -0.194304 4 6 0 -0.187990 -0.747396 -1.026364 5 6 0 -0.188109 0.747495 -1.026298 6 1 0 -0.090043 -1.280462 -1.954034 7 1 0 -0.090115 1.280676 -1.953895 8 8 0 -1.761742 -2.239274 0.077572 9 8 0 -1.762172 2.239072 0.077607 10 6 0 2.381546 0.664817 -0.668692 11 6 0 1.275932 1.321724 0.030794 12 6 0 1.276151 -1.321569 0.030441 13 6 0 2.381645 -0.664283 -0.668890 14 1 0 3.030770 1.236825 -1.301933 15 1 0 1.259819 2.397735 -0.020305 16 1 0 1.260255 -2.397572 -0.020923 17 1 0 3.030954 -1.236005 -1.302304 18 6 0 1.004225 0.777914 1.445168 19 1 0 0.065349 1.168853 1.809379 20 1 0 1.776375 1.143804 2.111096 21 6 0 1.004468 -0.778186 1.444987 22 1 0 0.065766 -1.169511 1.809234 23 1 0 1.776830 -1.143990 2.110714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394239 0.000000 3 C 2.299600 1.394231 0.000000 4 C 2.383042 2.341914 1.497068 0.000000 5 C 1.497055 2.341894 2.383023 1.494891 0.000000 6 H 3.260422 3.223176 2.177364 1.074396 2.232245 7 H 2.177368 3.223212 3.260473 2.232257 1.074393 8 O 3.422871 2.264402 1.190639 2.433325 3.551850 9 O 1.190639 2.264404 3.422866 3.551871 2.433328 10 C 3.808325 4.460327 4.190425 2.953775 2.595735 11 C 2.656944 3.459404 3.624557 2.746253 1.894887 12 C 3.624658 3.459492 2.656910 1.894787 2.746230 13 C 4.190442 4.460355 3.808324 2.595712 2.953725 14 H 4.534856 5.357226 5.123644 3.791239 3.267507 15 H 2.912387 3.988299 4.416883 3.605573 2.414914 16 H 4.417014 3.988468 2.912437 2.414831 3.605549 17 H 5.123627 5.357268 4.534901 3.267489 3.791150 18 C 2.905753 3.189465 3.467066 3.139493 2.744218 19 H 2.462399 2.695302 3.382153 3.431854 2.877993 20 H 3.897243 4.220818 4.521964 4.156804 3.722835 21 C 3.467363 3.189635 2.905673 2.744172 3.139616 22 H 3.382689 2.695713 2.462425 2.878052 3.432143 23 H 4.522253 4.221046 3.897230 3.722777 4.156868 6 7 8 9 10 6 H 0.000000 7 H 2.561138 0.000000 8 O 2.800237 4.394456 0.000000 9 O 4.394394 2.800231 4.478346 0.000000 10 C 3.397788 2.853092 5.114439 4.495068 0.000000 11 C 3.546379 2.409722 4.680850 3.173924 1.463963 12 C 2.409630 3.546259 3.173830 4.681004 2.378321 13 C 2.853158 3.397602 4.495048 5.114484 1.329100 14 H 4.062197 3.188558 6.079019 5.087231 1.072232 15 H 4.369276 2.609390 5.535455 3.027737 2.163720 16 H 2.609245 4.369140 3.027743 5.535634 3.324924 17 H 3.188629 4.061936 5.087292 6.079011 2.106257 18 C 4.121761 3.606103 4.315590 3.414405 2.525511 19 H 4.492946 3.768143 4.237068 2.735733 3.429235 20 H 5.087815 4.475117 5.300821 4.225637 2.884941 21 C 3.606048 4.121822 3.414165 4.316002 2.906241 22 H 3.768126 4.493201 2.735476 4.237727 3.855867 23 H 4.475045 5.087784 4.225495 5.301243 3.370840 11 12 13 14 15 11 C 0.000000 12 C 2.643293 0.000000 13 C 2.378315 1.463969 0.000000 14 H 2.205181 3.376284 2.106258 0.000000 15 H 1.077344 3.719686 3.324923 2.475187 0.000000 16 H 3.719688 1.077345 2.163715 4.240820 4.795307 17 H 3.376274 2.205190 1.072232 2.472830 4.240814 18 C 1.539483 2.546218 2.906280 3.444422 2.199263 19 H 2.156906 3.291331 3.855831 4.298674 2.506920 20 H 2.147034 3.264570 3.371032 3.637434 2.526270 21 C 2.546224 1.539486 2.525483 3.963803 3.506958 22 H 3.291444 2.156909 3.429234 4.925552 4.183087 23 H 3.264463 2.147033 2.884809 4.345896 4.165617 16 17 18 19 20 16 H 0.000000 17 H 2.475187 0.000000 18 C 3.506948 3.963849 0.000000 19 H 4.182964 4.925517 1.080264 0.000000 20 H 4.165720 4.346120 1.083305 1.737604 0.000000 21 C 2.199257 3.444394 1.556100 2.192187 2.175680 22 H 2.506873 4.298654 2.192194 2.338364 2.892875 23 H 2.526300 3.637305 2.175681 2.892960 2.287794 21 22 23 21 C 0.000000 22 H 1.080265 0.000000 23 H 1.083305 1.737608 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2263876 0.9246133 0.6957388 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 830.2510417954 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_irc.chk" B after Tr= 0.000231 0.000000 0.000192 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -605.658748525 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 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= 2.08D-02 3.20D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.25D-04 2.60D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.53D-06 3.45D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.34D-08 2.35D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.14D-10 2.65D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.94D-12 1.74D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 6 0.003935376 0.001337958 0.004306996 2 8 -0.000875191 -0.000000384 -0.008402057 3 6 0.003936500 -0.001338929 0.004305624 4 6 0.041144720 -0.015147152 0.035258953 5 6 0.041146592 0.015150774 0.035268874 6 1 -0.000355205 0.001460726 0.000842107 7 1 -0.000354287 -0.001459959 0.000842536 8 8 -0.003954751 0.000582401 -0.001441923 9 8 -0.003953183 -0.000583654 -0.001443389 10 6 0.003689910 -0.004199898 -0.005358900 11 6 -0.046543869 -0.012767136 -0.027769979 12 6 -0.046542164 0.012763708 -0.027760941 13 6 0.003690707 0.004200777 -0.005355854 14 1 0.003082696 0.000588299 0.003445665 15 1 -0.001640250 -0.000878457 -0.000864700 16 1 -0.001639931 0.000878285 -0.000864018 17 1 0.003083245 -0.000588961 0.003446001 18 6 -0.000592878 -0.000563089 -0.003363756 19 1 0.000459334 -0.000237940 0.001355344 20 1 0.001208992 0.000606495 -0.002217838 21 6 -0.000594351 0.000564125 -0.003365463 22 1 0.000459336 0.000237697 0.001354933 23 1 0.001208651 -0.000605686 -0.002218215 ------------------------------------------------------------------- Cartesian Forces: Max 0.046543869 RMS 0.013689516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006261 at pt 29 Maximum DWI gradient std dev = 0.002221037 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 2.52498 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.364298 1.150213 -0.192561 2 8 0 -1.901669 -0.000118 0.382091 3 6 0 -1.364091 -1.150332 -0.192583 4 6 0 -0.172986 -0.752670 -1.013300 5 6 0 -0.173103 0.752771 -1.013231 6 1 0 -0.090623 -1.274251 -1.950146 7 1 0 -0.090691 1.274468 -1.950004 8 8 0 -1.762857 -2.239089 0.077131 9 8 0 -1.763287 2.238887 0.077165 10 6 0 2.382718 0.663406 -0.670569 11 6 0 1.259048 1.317040 0.020566 12 6 0 1.259268 -1.316886 0.020217 13 6 0 2.382817 -0.662872 -0.670767 14 1 0 3.044414 1.239720 -1.286658 15 1 0 1.252262 2.393935 -0.024409 16 1 0 1.252700 -2.393773 -0.025024 17 1 0 3.044601 -1.238903 -1.287027 18 6 0 1.003970 0.777704 1.443757 19 1 0 0.067411 1.167897 1.815310 20 1 0 1.781795 1.146445 2.101107 21 6 0 1.004213 -0.777975 1.443576 22 1 0 0.067828 -1.168556 1.815163 23 1 0 1.782249 -1.146628 2.100723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393647 0.000000 3 C 2.300546 1.393640 0.000000 4 C 2.390356 2.345590 1.500147 0.000000 5 C 1.500135 2.345570 2.390337 1.505441 0.000000 6 H 3.254133 3.215995 2.173960 1.075412 2.234598 7 H 2.173964 3.216034 3.254187 2.234609 1.075409 8 O 3.423296 2.263904 1.190442 2.434373 3.559134 9 O 1.190443 2.263906 3.423292 3.559155 2.434377 10 C 3.808622 4.461426 4.190070 2.941829 2.580237 11 C 2.637271 3.443216 3.607522 2.720900 1.854237 12 C 3.607625 3.443305 2.637240 1.854143 2.720879 13 C 4.190088 4.461454 3.808621 2.580218 2.941778 14 H 4.543325 5.365227 5.132667 3.794207 3.265625 15 H 2.901983 3.980453 4.408561 3.593099 2.388065 16 H 4.408694 3.980624 2.902036 2.387988 3.593077 17 H 5.132653 5.365270 4.543370 3.265611 3.794120 18 C 2.902584 3.189809 3.464484 3.124804 2.724503 19 H 2.466100 2.701046 3.384526 3.427448 2.868940 20 H 3.893434 4.223450 4.520265 4.138519 3.698068 21 C 3.464780 3.189978 2.902503 2.724458 3.124925 22 H 3.385060 2.701455 2.466124 2.868999 3.427733 23 H 4.520553 4.223676 3.893421 3.698011 4.138578 6 7 8 9 10 6 H 0.000000 7 H 2.548719 0.000000 8 O 2.799488 4.387540 0.000000 9 O 4.387474 2.799481 4.477976 0.000000 10 C 3.392527 2.850983 5.115597 4.497844 0.000000 11 C 3.524217 2.388881 4.667030 3.160303 1.472256 12 C 2.388797 3.524100 3.160212 4.667184 2.379261 13 C 2.851053 3.392342 4.497825 5.115642 1.326278 14 H 4.072926 3.204703 6.088670 5.096307 1.072169 15 H 4.355157 2.600893 5.528668 3.021241 2.165684 16 H 2.600757 4.355024 3.021249 5.528847 3.322651 17 H 3.204778 4.072668 5.096367 6.088664 2.106392 18 C 4.114272 3.600371 4.315559 3.414724 2.526734 19 H 4.490848 3.770138 4.240130 2.742193 3.434349 20 H 5.077240 4.464761 5.303101 4.225799 2.876912 21 C 3.600319 4.114331 3.414484 4.315969 2.906452 22 H 3.770123 4.491100 2.741935 4.240788 3.859231 23 H 4.464692 5.077205 4.225657 5.303520 3.364053 11 12 13 14 15 11 C 0.000000 12 C 2.633926 0.000000 13 C 2.379254 1.472262 0.000000 14 H 2.214124 3.380962 2.106393 0.000000 15 H 1.077855 3.711096 3.322650 2.477356 0.000000 16 H 3.711098 1.077856 2.165679 4.243139 4.787708 17 H 3.380952 2.214132 1.072169 2.478623 4.243135 18 C 1.543185 2.545379 2.906492 3.439773 2.197581 19 H 2.159479 3.288925 3.859197 4.299990 2.508308 20 H 2.151979 3.266671 3.364244 3.616608 2.520804 21 C 2.545385 1.543188 2.526706 3.960769 3.503930 22 H 3.289038 2.159483 3.434347 4.927591 4.180700 23 H 3.266566 2.151977 2.876779 4.331521 4.163251 16 17 18 19 20 16 H 0.000000 17 H 2.477355 0.000000 18 C 3.503920 3.960816 0.000000 19 H 4.180577 4.927559 1.080483 0.000000 20 H 4.163354 4.331745 1.083093 1.738175 0.000000 21 C 2.197574 3.439743 1.555680 2.191393 2.177241 22 H 2.508260 4.299967 2.191400 2.336452 2.894595 23 H 2.520832 3.616476 2.177241 2.894677 2.293074 21 22 23 21 C 0.000000 22 H 1.080485 0.000000 23 H 1.083092 1.738179 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2297800 0.9275208 0.6966878 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 831.1566612005 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_irc.chk" B after Tr= 0.000260 0.000000 0.000210 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -605.668170413 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0026 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 4.53D-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= 2.08D-02 3.59D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.21D-04 2.44D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.52D-06 3.73D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.30D-08 2.57D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.10D-10 2.61D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.91D-12 1.78D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.48D-14 1.10D-08. 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 6 0.004630065 0.001218657 0.005047142 2 8 -0.001462947 -0.000000429 -0.009081697 3 6 0.004631033 -0.001219558 0.005045634 4 6 0.040103215 -0.013461495 0.035374866 5 6 0.040106479 0.013465641 0.035385251 6 1 0.000091204 0.001463725 0.001104312 7 1 0.000092076 -0.001462908 0.001104801 8 8 -0.004121230 0.000750884 -0.001753051 9 8 -0.004119653 -0.000752311 -0.001754600 10 6 0.002727338 -0.003193066 -0.004920585 11 6 -0.044844986 -0.012552780 -0.027631867 12 6 -0.044841974 0.012549090 -0.027622028 13 6 0.002728270 0.003193566 -0.004917982 14 1 0.003010432 0.000630168 0.003631256 15 1 -0.001807630 -0.000902930 -0.001007706 16 1 -0.001807353 0.000902721 -0.001007017 17 1 0.003010931 -0.000630891 0.003631521 18 6 -0.000789934 -0.000551981 -0.004289352 19 1 0.000499361 -0.000203098 0.001345183 20 1 0.001228831 0.000588169 -0.002368825 21 6 -0.000791325 0.000553245 -0.004290857 22 1 0.000499364 0.000202871 0.001344712 23 1 0.001228435 -0.000587291 -0.002369111 ------------------------------------------------------------------- Cartesian Forces: Max 0.044844986 RMS 0.013390786 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= -0.0001566773 Current lowest Hessian eigenvalue = 0.0002303447 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005897 at pt 29 Maximum DWI gradient std dev = 0.002033917 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28055 NET REACTION COORDINATE UP TO THIS POINT = 2.80552 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362423 1.150652 -0.190526 2 8 0 -1.902168 -0.000118 0.379428 3 6 0 -1.362215 -1.150771 -0.190549 4 6 0 -0.158115 -0.757408 -0.999947 5 6 0 -0.158231 0.757510 -0.999874 6 1 0 -0.089312 -1.267866 -1.945015 7 1 0 -0.089376 1.268088 -1.944871 8 8 0 -1.764042 -2.238851 0.076591 9 8 0 -1.764471 2.238648 0.076624 10 6 0 2.383547 0.662313 -0.672318 11 6 0 1.242502 1.312363 0.010227 12 6 0 1.242723 -1.312211 0.009881 13 6 0 2.383647 -0.661780 -0.672514 14 1 0 3.058008 1.242850 -1.270242 15 1 0 1.243834 2.389969 -0.029226 16 1 0 1.244272 -2.389808 -0.029839 17 1 0 3.058196 -1.242036 -1.270610 18 6 0 1.003644 0.777498 1.441953 19 1 0 0.069697 1.167096 1.821281 20 1 0 1.787412 1.149031 2.090258 21 6 0 1.003886 -0.777769 1.441771 22 1 0 0.070114 -1.167756 1.821132 23 1 0 1.787864 -1.149209 2.089873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392998 0.000000 3 C 2.301423 1.392992 0.000000 4 C 2.397126 2.349018 1.503236 0.000000 5 C 1.503224 2.348998 2.397107 1.514919 0.000000 6 H 3.247811 3.208842 2.170747 1.076316 2.236111 7 H 2.170752 3.208882 3.247867 2.236122 1.076313 8 O 3.423650 2.263342 1.190272 2.435695 3.565892 9 O 1.190272 2.263343 3.423646 3.565914 2.435698 10 C 3.808266 4.462325 4.189285 2.929675 2.564564 11 C 2.617649 3.427516 3.590528 2.695576 1.813895 12 C 3.590632 3.427607 2.617620 1.813809 2.695556 13 C 4.189304 4.462353 3.808266 2.564549 2.929623 14 H 4.551318 5.373055 5.141355 3.797043 3.263869 15 H 2.890415 3.972007 4.399358 3.579628 2.360691 16 H 4.399493 3.972179 2.890470 2.360620 3.579608 17 H 5.141344 5.373100 4.551362 3.263860 3.796958 18 C 2.898707 3.190202 3.461296 3.109420 2.704232 19 H 2.469536 2.707320 3.386789 3.422710 2.859830 20 H 3.888886 4.226166 4.517889 4.119338 3.672564 21 C 3.461592 3.190370 2.898626 2.704190 3.109538 22 H 3.387322 2.707728 2.469558 2.859888 3.422991 23 H 4.518174 4.226390 3.888872 3.672510 4.119394 6 7 8 9 10 6 H 0.000000 7 H 2.535954 0.000000 8 O 2.799003 4.380574 0.000000 9 O 4.380505 2.798994 4.477499 0.000000 10 C 3.385319 2.846349 5.116651 4.500200 0.000000 11 C 3.500611 2.366065 4.653475 3.147110 1.480006 12 C 2.365989 3.500498 3.147022 4.653630 2.380257 13 C 2.846423 3.385133 4.500182 5.116696 1.324093 14 H 4.082234 3.218973 6.098226 5.105092 1.072116 15 H 4.339042 2.589548 5.521276 3.013967 2.167327 16 H 2.589421 4.338913 3.013979 5.521456 3.320568 17 H 3.219052 4.081980 5.105152 6.098223 2.107048 18 C 4.104829 3.592485 4.315398 3.414900 2.527359 19 H 4.487684 3.770862 4.243468 2.748859 3.439003 20 H 5.064278 4.451827 5.305226 4.225856 2.867768 21 C 3.592436 4.104886 3.414660 4.315808 2.906317 22 H 3.770849 4.487934 2.748599 4.244126 3.862437 23 H 4.451763 5.064239 4.225715 5.305642 3.356509 11 12 13 14 15 11 C 0.000000 12 C 2.624573 0.000000 13 C 2.380249 1.480011 0.000000 14 H 2.222722 3.385603 2.107049 0.000000 15 H 1.078329 3.702386 3.320567 2.479360 0.000000 16 H 3.702387 1.078330 2.167323 4.245520 4.779776 17 H 3.385593 2.222730 1.072116 2.484886 4.245516 18 C 1.546924 2.544577 2.906356 3.434089 2.195933 19 H 2.162519 3.286962 3.862404 4.300378 2.509659 20 H 2.156417 3.268388 3.356701 3.593907 2.515476 21 C 2.544584 1.546926 2.527330 3.956935 3.500853 22 H 3.287075 2.162523 3.439000 4.929008 4.178379 23 H 3.268285 2.156413 2.867635 4.315737 4.160810 16 17 18 19 20 16 H 0.000000 17 H 2.479358 0.000000 18 C 3.500843 3.956982 0.000000 19 H 4.178257 4.928979 1.080709 0.000000 20 H 4.160911 4.315962 1.082879 1.738740 0.000000 21 C 2.195926 3.434057 1.555267 2.190716 2.178762 22 H 2.509611 4.300351 2.190723 2.334853 2.896384 23 H 2.515503 3.593774 2.178762 2.896465 2.298240 21 22 23 21 C 0.000000 22 H 1.080710 0.000000 23 H 1.082879 1.738744 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2334280 0.9305494 0.6976529 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 832.1476073093 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\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_irc.chk" B after Tr= 0.000288 0.000000 0.000225 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -605.677308235 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0026 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 4.56D-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= 2.08D-02 3.97D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.17D-04 2.33D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.50D-06 3.99D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.25D-08 2.69D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.07D-10 2.53D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.91D-12 1.76D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 6 0.005267660 0.001083023 0.005672354 2 8 -0.002042770 -0.000000481 -0.009626761 3 6 0.005268378 -0.001083818 0.005670671 4 6 0.037986642 -0.011465677 0.034665980 5 6 0.037991122 0.011470272 0.034676615 6 1 0.000482593 0.001437565 0.001306028 7 1 0.000483426 -0.001436696 0.001306587 8 8 -0.004195219 0.000915108 -0.002044187 9 8 -0.004193657 -0.000916666 -0.002045807 10 6 0.001728975 -0.002324259 -0.004389615 11 6 -0.042026588 -0.011957269 -0.026669439 12 6 -0.042022339 0.011953332 -0.026659075 13 6 0.001730105 0.002324359 -0.004387373 14 1 0.002861052 0.000642895 0.003746515 15 1 -0.001919123 -0.000892378 -0.001121318 16 1 -0.001918862 0.000892129 -0.001120621 17 1 0.002861511 -0.000643664 0.003746722 18 6 -0.000922352 -0.000508263 -0.005191121 19 1 0.000533247 -0.000157543 0.001289381 20 1 0.001218504 0.000544123 -0.002460941 21 6 -0.000923609 0.000509755 -0.005192341 22 1 0.000533246 0.000157350 0.001288856 23 1 0.001218057 -0.000543196 -0.002461110 ------------------------------------------------------------------- Cartesian Forces: Max 0.042026588 RMS 0.012770856 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 = 0.000005722 at pt 29 Maximum DWI gradient std dev = 0.001973241 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 3.08607 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.360206 1.151059 -0.188151 2 8 0 -1.902868 -0.000118 0.376471 3 6 0 -1.359998 -1.151178 -0.188174 4 6 0 -0.143441 -0.761576 -0.986281 5 6 0 -0.143555 0.761680 -0.986204 6 1 0 -0.086259 -1.261268 -1.938745 7 1 0 -0.086320 1.261493 -1.938597 8 8 0 -1.765302 -2.238552 0.075936 9 8 0 -1.765731 2.238348 0.075969 10 6 0 2.384022 0.661480 -0.673936 11 6 0 1.226344 1.307731 -0.000161 12 6 0 1.226567 -1.307581 -0.000502 13 6 0 2.384123 -0.660947 -0.674131 14 1 0 3.071542 1.246176 -1.252537 15 1 0 1.234552 2.385898 -0.034769 16 1 0 1.234992 -2.385738 -0.035378 17 1 0 3.071733 -1.245365 -1.252906 18 6 0 1.003262 0.777303 1.439697 19 1 0 0.072251 1.166488 1.827228 20 1 0 1.793238 1.151499 2.078509 21 6 0 1.003503 -0.777573 1.439514 22 1 0 0.072668 -1.167149 1.827077 23 1 0 1.793688 -1.151673 2.078125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392296 0.000000 3 C 2.302237 1.392290 0.000000 4 C 2.403268 2.352125 1.506245 0.000000 5 C 1.506234 2.352105 2.403250 1.523256 0.000000 6 H 3.241425 3.201685 2.167723 1.077102 2.236724 7 H 2.167728 3.201726 3.241484 2.236734 1.077099 8 O 3.423931 2.262704 1.190129 2.437251 3.572057 9 O 1.190129 2.262706 3.423927 3.572078 2.437255 10 C 3.807219 4.463014 4.188004 2.917314 2.548764 11 C 2.598100 3.412373 3.573618 2.670351 1.774000 12 C 3.573725 3.412467 2.598076 1.773923 2.670334 13 C 4.188023 4.463042 3.807219 2.548753 2.917261 14 H 4.558767 5.380676 5.149633 3.799747 3.262288 15 H 2.877694 3.963028 4.389320 3.565226 2.332915 16 H 4.389456 3.963202 2.877752 2.332852 3.565207 17 H 5.149625 5.380722 4.558811 3.262283 3.799663 18 C 2.894056 3.190678 3.457456 3.093290 2.683361 19 H 2.472635 2.714178 3.388917 3.417571 2.850586 20 H 3.883549 4.228990 4.514762 4.099210 3.646313 21 C 3.457750 3.190845 2.893974 2.683322 3.093404 22 H 3.389447 2.714583 2.472655 2.850645 3.417847 23 H 4.515044 4.229212 3.883535 3.646262 4.099261 6 7 8 9 10 6 H 0.000000 7 H 2.522761 0.000000 8 O 2.798786 4.373515 0.000000 9 O 4.373443 2.798775 4.476899 0.000000 10 C 3.376239 2.839362 5.117556 4.502146 0.000000 11 C 3.475743 2.341530 4.640243 3.134383 1.487223 12 C 2.341462 3.475633 3.134299 4.640399 2.381264 13 C 2.839440 3.376053 4.502129 5.117601 1.322427 14 H 4.090216 3.231564 6.107637 5.113565 1.072070 15 H 4.321051 2.575568 5.513340 3.005949 2.168740 16 H 2.575450 4.320927 3.005964 5.513520 3.318669 17 H 3.231648 4.089965 5.113624 6.107637 2.108130 18 C 4.093494 3.582527 4.315109 3.414927 2.527322 19 H 4.483489 3.770360 4.247107 2.755716 3.443130 20 H 5.048988 4.436438 5.307161 4.225834 2.857464 21 C 3.582482 4.093549 3.414687 4.315518 2.905749 22 H 3.770348 4.483735 2.755455 4.247764 3.865399 23 H 4.436378 5.048946 4.225693 5.307574 3.348112 11 12 13 14 15 11 C 0.000000 12 C 2.615312 0.000000 13 C 2.381256 1.487228 0.000000 14 H 2.230918 3.390163 2.108131 0.000000 15 H 1.078753 3.693647 3.318668 2.481222 0.000000 16 H 3.693647 1.078754 2.168735 4.247964 4.771636 17 H 3.390153 2.230925 1.072070 2.491541 4.247960 18 C 1.550583 2.543773 2.905789 3.427207 2.194338 19 H 2.165925 3.285432 3.865368 4.299658 2.510964 20 H 2.160242 3.269630 3.348303 3.569159 2.510342 21 C 2.543780 1.550584 2.527293 3.952150 3.497777 22 H 3.285544 2.165929 3.443125 4.929646 4.176193 23 H 3.269529 2.160237 2.857331 4.298361 4.158289 16 17 18 19 20 16 H 0.000000 17 H 2.481218 0.000000 18 C 3.497767 3.952198 0.000000 19 H 4.176072 4.929620 1.080938 0.000000 20 H 4.158390 4.298585 1.082667 1.739300 0.000000 21 C 2.194331 3.427175 1.554876 2.190189 2.180210 22 H 2.510915 4.299628 2.190197 2.333637 2.898225 23 H 2.510368 3.569025 2.180210 2.898304 2.303172 21 22 23 21 C 0.000000 22 H 1.080939 0.000000 23 H 1.082667 1.739304 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2373559 0.9337074 0.6986348 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 833.2303957373 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_irc.chk" B after Tr= 0.000314 0.000000 0.000239 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -605.685948128 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-01 4.54D-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= 2.08D-02 4.34D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.12D-04 2.26D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.47D-06 4.22D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.19D-08 2.69D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.04D-10 2.39D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.91D-12 1.72D-07. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.45D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 6 0.005785220 0.000936679 0.006153347 2 8 -0.002593699 -0.000000536 -0.010017994 3 6 0.005785617 -0.000937336 0.006151470 4 6 0.034850291 -0.009263807 0.033113090 5 6 0.034855689 0.009268724 0.033123680 6 1 0.000781982 0.001389207 0.001432271 7 1 0.000782780 -0.001388290 0.001432893 8 8 -0.004168880 0.001068217 -0.002302794 9 8 -0.004167357 -0.001069859 -0.002304460 10 6 0.000760209 -0.001604200 -0.003783924 11 6 -0.038174714 -0.010978775 -0.024894557 12 6 -0.038169419 0.010974647 -0.024884044 13 6 0.000761593 0.001603895 -0.003781958 14 1 0.002642986 0.000624437 0.003782681 15 1 -0.001959178 -0.000844855 -0.001193024 16 1 -0.001958916 0.000844570 -0.001192327 17 1 0.002643419 -0.000625234 0.003782847 18 6 -0.000965227 -0.000434228 -0.006013198 19 1 0.000559183 -0.000105394 0.001190006 20 1 0.001178026 0.000476078 -0.002484677 21 6 -0.000966309 0.000435939 -0.006014061 22 1 0.000559171 0.000105249 0.001189441 23 1 0.001177535 -0.000475126 -0.002484708 ------------------------------------------------------------------- Cartesian Forces: Max 0.038174714 RMS 0.011845123 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 = 0.000005713 at pt 29 Maximum DWI gradient std dev = 0.002050791 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28054 NET REACTION COORDINATE UP TO THIS POINT = 3.36661 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357603 1.151435 -0.185391 2 8 0 -1.903805 -0.000118 0.373151 3 6 0 -1.357395 -1.151554 -0.185416 4 6 0 -0.129047 -0.765126 -0.972271 5 6 0 -0.129158 0.765232 -0.972189 6 1 0 -0.081678 -1.254361 -1.931432 7 1 0 -0.081734 1.254592 -1.931282 8 8 0 -1.766648 -2.238179 0.075145 9 8 0 -1.767077 2.237974 0.075177 10 6 0 2.384127 0.660857 -0.675414 11 6 0 1.210646 1.303199 -0.010525 12 6 0 1.210872 -1.303050 -0.010862 13 6 0 2.384228 -0.660324 -0.675609 14 1 0 3.085040 1.249659 -1.233336 15 1 0 1.224454 2.381798 -0.041043 16 1 0 1.224896 -2.381639 -0.041648 17 1 0 3.085233 -1.248852 -1.233703 18 6 0 1.002851 0.777129 1.436907 19 1 0 0.075130 1.166109 1.833085 20 1 0 1.799304 1.153778 2.065802 21 6 0 1.003092 -0.777398 1.436724 22 1 0 0.075547 -1.166770 1.832930 23 1 0 1.799751 -1.153948 2.065418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.391539 0.000000 3 C 2.302989 1.391534 0.000000 4 C 2.408679 2.354817 1.509075 0.000000 5 C 1.509066 2.354798 2.408661 1.530359 0.000000 6 H 3.234888 3.194429 2.164855 1.077768 2.236327 7 H 2.164859 3.194472 3.234949 2.236336 1.077766 8 O 3.424131 2.261976 1.190014 2.438996 3.577535 9 O 1.190014 2.261977 3.424128 3.577555 2.439000 10 C 3.805435 4.463489 4.186158 2.904754 2.532898 11 C 2.578665 3.397889 3.556857 2.645317 1.734728 12 C 3.556968 3.397986 2.578646 1.734662 2.645302 13 C 4.186178 4.463518 3.805436 2.532892 2.904700 14 H 4.565623 5.388071 5.157440 3.802350 3.260972 15 H 2.863852 3.953617 4.378512 3.549969 2.304904 16 H 4.378650 3.953791 2.863914 2.304850 3.549953 17 H 5.157434 5.388118 4.565667 3.260971 3.802267 18 C 2.888546 3.191291 3.452899 3.076342 2.661829 19 H 2.475315 2.721704 3.390875 3.411946 2.841126 20 H 3.877362 4.231968 4.510797 4.078065 3.619299 21 C 3.453192 3.191457 2.888465 2.661794 3.076453 22 H 3.391403 2.722107 2.475333 2.841185 3.412218 23 H 4.511077 4.232188 3.877348 3.619253 4.078112 6 7 8 9 10 6 H 0.000000 7 H 2.508953 0.000000 8 O 2.798816 4.366248 0.000000 9 O 4.366172 2.798803 4.476153 0.000000 10 C 3.365388 2.830229 5.118269 4.503685 0.000000 11 C 3.449797 2.315581 4.627416 3.122176 1.493900 12 C 2.315523 3.449692 3.122097 4.627573 2.382245 13 C 2.830312 3.365203 4.503669 5.118315 1.321181 14 H 4.097018 3.242778 6.116862 5.121719 1.072027 15 H 4.301302 2.559243 5.504941 2.997240 2.170001 16 H 2.559135 4.301182 2.997258 5.505123 3.316965 17 H 3.242866 4.096770 5.121777 6.116864 2.109555 18 C 4.080302 3.570573 4.314696 3.414803 2.526528 19 H 4.478264 3.768672 4.251079 2.762763 3.446638 20 H 5.031412 4.418727 5.308870 4.225770 2.845919 21 C 3.570532 4.080354 3.414563 4.315103 2.904645 22 H 3.768662 4.478506 2.762500 4.251734 3.868017 23 H 4.418673 5.031367 4.225630 5.309280 3.338738 11 12 13 14 15 11 C 0.000000 12 C 2.606249 0.000000 13 C 2.382237 1.493905 0.000000 14 H 2.238634 3.394594 2.109557 0.000000 15 H 1.079119 3.684997 3.316964 2.482958 0.000000 16 H 3.684997 1.079119 2.169996 4.250479 4.763437 17 H 3.394584 2.238639 1.072027 2.498510 4.250476 18 C 1.554023 2.542922 2.904685 3.418916 2.192808 19 H 2.169582 3.284326 3.867988 4.297612 2.512210 20 H 2.163326 3.270289 3.338927 3.542121 2.505450 21 C 2.542930 1.554023 2.526498 3.946224 3.494755 22 H 3.284437 2.169586 3.446631 4.929316 4.174218 23 H 3.270191 2.163319 2.845787 4.279143 4.155675 16 17 18 19 20 16 H 0.000000 17 H 2.482953 0.000000 18 C 3.494745 3.946273 0.000000 19 H 4.174099 4.929294 1.081170 0.000000 20 H 4.155775 4.279367 1.082456 1.739852 0.000000 21 C 2.192800 3.418883 1.554526 2.189848 2.181544 22 H 2.512161 4.297579 2.189856 2.332879 2.900088 23 H 2.505476 3.541986 2.181543 2.900165 2.307726 21 22 23 21 C 0.000000 22 H 1.081171 0.000000 23 H 1.082456 1.739855 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2415970 0.9370038 0.6996317 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 834.4124211098 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.90D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_irc.chk" B after Tr= 0.000339 0.000000 0.000253 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -605.693881301 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-01 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= 2.08D-02 4.68D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.07D-04 2.33D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.43D-06 4.43D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.12D-08 2.60D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.01D-10 2.20D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.89D-12 1.72D-07. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.42D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 6 0.006112475 0.000780117 0.006459629 2 8 -0.003102662 -0.000000591 -0.010226652 3 6 0.006112504 -0.000780613 0.006457560 4 6 0.030733268 -0.006946661 0.030678637 5 6 0.030739164 0.006951710 0.030688795 6 1 0.000960632 0.001322540 0.001472898 7 1 0.000961389 -0.001321591 0.001473558 8 8 -0.004033236 0.001201082 -0.002514377 9 8 -0.004031778 -0.001202754 -0.002516056 10 6 -0.000116748 -0.001025528 -0.003111317 11 6 -0.033349597 -0.009613915 -0.022325470 12 6 -0.033343583 0.009609712 -0.022315295 13 6 -0.000115068 0.001024829 -0.003109544 14 1 0.002362747 0.000572703 0.003727499 15 1 -0.001913878 -0.000759404 -0.001211680 16 1 -0.001913606 0.000759092 -0.001211001 17 1 0.002363166 -0.000573504 0.003727639 18 6 -0.000894326 -0.000333548 -0.006691988 19 1 0.000575050 -0.000050940 0.001049633 20 1 0.001107398 0.000386237 -0.002429593 21 6 -0.000895209 0.000335460 -0.006692447 22 1 0.000575018 0.000050859 0.001049046 23 1 0.001106877 -0.000385292 -0.002429475 ------------------------------------------------------------------- Cartesian Forces: Max 0.033349597 RMS 0.010623196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005834 at pt 19 Maximum DWI gradient std dev = 0.002303823 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28053 NET REACTION COORDINATE UP TO THIS POINT = 3.64714 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354564 1.151777 -0.182174 2 8 0 -1.905045 -0.000119 0.369365 3 6 0 -1.354356 -1.151897 -0.182199 4 6 0 -0.115047 -0.767987 -0.957872 5 6 0 -0.115156 0.768096 -0.957785 6 1 0 -0.075858 -1.246990 -1.923162 7 1 0 -0.075910 1.247226 -1.923007 8 8 0 -1.768097 -2.237715 0.074185 9 8 0 -1.768525 2.237510 0.074217 10 6 0 2.383840 0.660405 -0.676730 11 6 0 1.195520 1.298845 -0.020781 12 6 0 1.195749 -1.298699 -0.021113 13 6 0 2.383942 -0.659872 -0.676924 14 1 0 3.098560 1.253250 -1.212327 15 1 0 1.213598 2.377766 -0.048058 16 1 0 1.214041 -2.377610 -0.048660 17 1 0 3.098756 -1.252448 -1.212694 18 6 0 1.002456 0.776986 1.433469 19 1 0 0.078426 1.166002 1.838768 20 1 0 1.805665 1.155771 2.052044 21 6 0 1.002697 -0.777254 1.433286 22 1 0 0.078843 -1.166664 1.838610 23 1 0 1.806110 -1.155935 2.051661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.390715 0.000000 3 C 2.303674 1.390710 0.000000 4 C 2.413215 2.356963 1.511602 0.000000 5 C 1.511595 2.356944 2.413198 1.536083 0.000000 6 H 3.228036 3.186894 2.162071 1.078316 2.234741 7 H 2.162075 3.186938 3.228100 2.234749 1.078313 8 O 3.424235 2.261133 1.189922 2.440864 3.582189 9 O 1.189922 2.261135 3.424232 3.582207 2.440868 10 C 3.802854 4.463759 4.183672 2.892021 2.517056 11 C 2.559415 3.384232 3.540348 2.620596 1.696332 12 C 3.540462 3.384332 2.559401 1.696278 2.620585 13 C 4.183692 4.463788 3.802856 2.517056 2.891966 14 H 4.571852 5.395252 5.164723 3.804921 3.260083 15 H 2.848946 3.943921 4.367025 3.533953 2.276890 16 H 4.367165 3.944098 2.849012 2.276846 3.533941 17 H 5.164720 5.395300 4.571896 3.260087 3.804840 18 C 2.882068 3.192142 3.447541 3.058475 2.639552 19 H 2.477472 2.730043 3.392614 3.405722 2.831345 20 H 3.870245 4.235193 4.505875 4.055808 3.591507 21 C 3.447833 3.192308 2.881987 2.639522 3.058582 22 H 3.393138 2.730442 2.477488 2.831404 3.405988 23 H 4.506153 4.235410 3.870231 3.591467 4.055850 6 7 8 9 10 6 H 0.000000 7 H 2.494217 0.000000 8 O 2.799037 4.358565 0.000000 9 O 4.358484 2.799020 4.475224 0.000000 10 C 3.352889 2.819209 5.118745 4.504811 0.000000 11 C 3.422971 2.288594 4.615117 3.110575 1.499993 12 C 2.288547 3.422872 3.110501 4.615277 2.383167 13 C 2.819297 3.352704 4.504796 5.118791 1.320277 14 H 4.102855 3.253054 6.125872 5.129569 1.071986 15 H 4.279903 2.540942 5.496191 2.987923 2.171180 16 H 2.540846 4.279788 2.987944 5.496374 3.315484 17 H 3.253147 4.102612 5.129627 6.125877 2.111248 18 C 4.065245 3.556675 4.314167 3.414533 2.524828 19 H 4.471963 3.765816 4.255430 2.770017 3.449390 20 H 5.011552 4.398832 5.310316 4.225730 2.832999 21 C 3.556639 4.065295 3.414294 4.314573 2.902859 22 H 3.765808 4.472200 2.769753 4.256083 3.870158 23 H 4.398785 5.011504 4.225590 5.310722 3.328210 11 12 13 14 15 11 C 0.000000 12 C 2.597544 0.000000 13 C 2.383159 1.499997 0.000000 14 H 2.245757 3.398842 2.111249 0.000000 15 H 1.079417 3.676607 3.315482 2.484580 0.000000 16 H 3.676607 1.079417 2.171176 4.253079 4.755376 17 H 3.398832 2.245761 1.071986 2.505699 4.253076 18 C 1.557067 2.541976 2.902899 3.408918 2.191347 19 H 2.173354 3.283644 3.870132 4.293950 2.513384 20 H 2.165492 3.270230 3.328398 3.512435 2.500849 21 C 2.541984 1.557065 2.524798 3.938891 3.491850 22 H 3.283754 2.173357 3.449381 4.927768 4.172550 23 H 3.270135 2.165482 2.832868 4.257725 4.152943 16 17 18 19 20 16 H 0.000000 17 H 2.484575 0.000000 18 C 3.491840 3.938941 0.000000 19 H 4.172432 4.927749 1.081403 0.000000 20 H 4.153042 4.257948 1.082247 1.740387 0.000000 21 C 2.191340 3.408883 1.554240 2.189734 2.182706 22 H 2.513335 4.293913 2.189743 2.332666 2.901926 23 H 2.500876 3.512301 2.182706 2.902000 2.311706 21 22 23 21 C 0.000000 22 H 1.081403 0.000000 23 H 1.082247 1.740390 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2462001 0.9404480 0.7006375 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 835.7025215673 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_irc.chk" B after Tr= 0.000364 0.000000 0.000267 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -605.700901394 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-01 4.89D-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= 2.08D-02 4.97D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.02D-04 2.38D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.38D-06 4.63D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.03D-08 2.53D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.97D-10 2.14D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.85D-12 1.72D-07. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-14 1.22D-08. 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 6 0.006165911 0.000609501 0.006551934 2 8 -0.003564597 -0.000000640 -0.010206882 3 6 0.006165565 -0.000609831 0.006549703 4 6 0.025676313 -0.004609104 0.027315210 5 6 0.025682154 0.004614022 0.027324439 6 1 0.000997552 0.001236415 0.001421401 7 1 0.000998246 -0.001235464 0.001422058 8 8 -0.003777041 0.001300023 -0.002659133 9 8 -0.003775676 -0.001301664 -0.002660779 10 6 -0.000834138 -0.000572750 -0.002372692 11 6 -0.027609154 -0.007864822 -0.018998104 12 6 -0.027602908 0.007860742 -0.018988872 13 6 -0.000832150 0.000571687 -0.002371043 14 1 0.002024901 0.000484810 0.003563530 15 1 -0.001770540 -0.000636225 -0.001167286 16 1 -0.001770267 0.000635907 -0.001166655 17 1 0.002025313 -0.000485584 0.003563664 18 6 -0.000683532 -0.000211065 -0.007148173 19 1 0.000578148 0.000001120 0.000871222 20 1 0.001006279 0.000277553 -0.002283116 21 6 -0.000684214 0.000213146 -0.007148213 22 1 0.000578090 -0.000001124 0.000870639 23 1 0.001005746 -0.000276652 -0.002282853 ------------------------------------------------------------------- Cartesian Forces: Max 0.027609154 RMS 0.009115421 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006020 at pt 19 Maximum DWI gradient std dev = 0.002817672 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28051 NET REACTION COORDINATE UP TO THIS POINT = 3.92764 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.351027 1.152076 -0.178374 2 8 0 -1.906715 -0.000119 0.364939 3 6 0 -1.350819 -1.152196 -0.178401 4 6 0 -0.101633 -0.770044 -0.943018 5 6 0 -0.101738 0.770156 -0.942927 6 1 0 -0.069220 -1.238916 -1.913998 7 1 0 -0.069267 1.239158 -1.913838 8 8 0 -1.769678 -2.237133 0.073001 9 8 0 -1.770105 2.236927 0.073032 10 6 0 2.383132 0.660094 -0.677831 11 6 0 1.181158 1.294804 -0.030817 12 6 0 1.181390 -1.294660 -0.031143 13 6 0 2.383235 -0.659562 -0.678023 14 1 0 3.112226 1.256878 -1.189049 15 1 0 1.202087 2.373952 -0.055832 16 1 0 1.202532 -2.373798 -0.056429 17 1 0 3.112425 -1.256080 -1.189415 18 6 0 1.002160 0.776892 1.429205 19 1 0 0.082286 1.166223 1.844158 20 1 0 1.812429 1.157330 2.037106 21 6 0 1.002401 -0.777159 1.429022 22 1 0 0.082703 -1.166885 1.843996 23 1 0 1.812869 -1.157488 2.036724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.389795 0.000000 3 C 2.304271 1.389791 0.000000 4 C 2.416653 2.358360 1.513653 0.000000 5 C 1.513646 2.358342 2.416637 1.540200 0.000000 6 H 3.220599 3.178767 2.159239 1.078746 2.231682 7 H 2.159242 3.178813 3.220666 2.231689 1.078744 8 O 3.424207 2.260141 1.189847 2.442748 3.585794 9 O 1.189847 2.260143 3.424204 3.585810 2.442753 10 C 3.799401 4.463860 4.180456 2.879180 2.501394 11 C 2.540493 3.371707 3.524273 2.596394 1.659224 12 C 3.524391 3.371812 2.540485 1.659182 2.596388 13 C 4.180478 4.463890 3.799404 2.501399 2.879125 14 H 4.577453 5.402286 5.171442 3.807602 3.259914 15 H 2.833088 3.934198 4.355005 3.517314 2.249236 16 H 4.355148 3.934377 2.833159 2.249202 3.517306 17 H 5.171443 5.402335 4.577498 3.259925 3.807523 18 C 2.874467 3.193425 3.441262 3.039541 2.616418 19 H 2.478956 2.739447 3.394054 3.398722 2.821095 20 H 3.862102 4.238851 4.499835 4.032312 3.562939 21 C 3.441553 3.193590 2.874388 2.616393 3.039645 22 H 3.394575 2.739842 2.478970 2.821154 3.398983 23 H 4.500109 4.239066 3.862089 3.562906 4.032351 6 7 8 9 10 6 H 0.000000 7 H 2.478074 0.000000 8 O 2.799314 4.350118 0.000000 9 O 4.350033 2.799294 4.474060 0.000000 10 C 3.338918 2.806652 5.118936 4.505505 0.000000 11 C 3.395520 2.261069 4.603563 3.099731 1.505399 12 C 2.261034 3.395427 3.099662 4.603726 2.383999 13 C 2.806745 3.338734 4.505492 5.118982 1.319656 14 H 4.108057 3.263056 6.134645 5.137169 1.071948 15 H 4.256973 2.521168 5.487266 2.978138 2.172340 16 H 2.521085 4.256864 2.978164 5.487451 3.314281 17 H 3.263154 4.107818 5.137225 6.134654 2.113128 18 C 4.048251 3.540845 4.313551 3.414141 2.521968 19 H 4.464458 3.761759 4.260235 2.777526 3.451157 20 H 4.989370 4.376921 5.311457 4.225833 2.818479 21 C 3.540815 4.048298 3.413903 4.313955 2.900162 22 H 3.761753 4.464690 2.777259 4.260886 3.871620 23 H 4.376882 4.989318 4.225694 5.311859 3.316265 11 12 13 14 15 11 C 0.000000 12 C 2.589465 0.000000 13 C 2.383991 1.505402 0.000000 14 H 2.252102 3.402825 2.113129 0.000000 15 H 1.079641 3.668754 3.314279 2.486095 0.000000 16 H 3.668754 1.079641 2.172336 4.255768 4.747750 17 H 3.402816 2.252105 1.071948 2.512958 4.255766 18 C 1.559466 2.540879 2.900203 3.396766 2.189955 19 H 2.177058 3.283403 3.871597 4.288251 2.514463 20 H 2.166496 3.269269 3.316450 3.479577 2.496612 21 C 2.540888 1.559464 2.521938 3.929753 3.489149 22 H 3.283510 2.177060 3.451146 4.924632 4.171318 23 H 3.269178 2.166485 2.818351 4.233569 4.150050 16 17 18 19 20 16 H 0.000000 17 H 2.486090 0.000000 18 C 3.489140 3.929804 0.000000 19 H 4.171203 4.924618 1.081635 0.000000 20 H 4.150148 4.233790 1.082041 1.740891 0.000000 21 C 2.189948 3.396731 1.554051 2.189905 2.183611 22 H 2.514413 4.288212 2.189914 2.333108 2.903656 23 H 2.496640 3.479445 2.183611 2.903728 2.314818 21 22 23 21 C 0.000000 22 H 1.081635 0.000000 23 H 1.082041 1.740893 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2512402 0.9440447 0.7016353 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 837.1107975606 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.84D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_irc.chk" B after Tr= 0.000389 0.000000 0.000284 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -605.706808043 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-01 5.07D-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= 2.08D-02 5.22D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.97D-04 2.41D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.31D-06 4.81D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.95D-08 2.50D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.90D-10 2.05D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.79D-12 1.70D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-14 1.15D-08. 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 6 0.005838097 0.000418735 0.006371243 2 8 -0.003983510 -0.000000676 -0.009882780 3 6 0.005837432 -0.000418918 0.006368923 4 6 0.019764317 -0.002379456 0.022984340 5 6 0.019769421 0.002383894 0.022992041 6 1 0.000880313 0.001122272 0.001274940 7 1 0.000880905 -0.001121369 0.001275532 8 8 -0.003385930 0.001342848 -0.002706022 9 8 -0.003384690 -0.001344387 -0.002707567 10 6 -0.001306346 -0.000228196 -0.001566948 11 6 -0.021055272 -0.005757467 -0.014995261 12 6 -0.021049455 0.005753813 -0.014987678 13 6 -0.001304092 0.000226828 -0.001565375 14 1 0.001632144 0.000356702 0.003265562 15 1 -0.001517966 -0.000477840 -0.001051034 16 1 -0.001517718 0.000477544 -0.001050493 17 1 0.001632550 -0.000357414 0.003265713 18 6 -0.000303041 -0.000073494 -0.007271942 19 1 0.000564682 0.000044931 0.000658748 20 1 0.000873823 0.000154998 -0.002029467 21 6 -0.000303555 0.000075690 -0.007271599 22 1 0.000564589 -0.000044848 0.000658205 23 1 0.000873303 -0.000154190 -0.002029082 ------------------------------------------------------------------- Cartesian Forces: Max 0.022992041 RMS 0.007345950 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 = 0.000006138 at pt 19 Maximum DWI gradient std dev = 0.003794856 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28045 NET REACTION COORDINATE UP TO THIS POINT = 4.20810 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346933 1.152298 -0.173781 2 8 0 -1.909091 -0.000119 0.359573 3 6 0 -1.346726 -1.152418 -0.173810 4 6 0 -0.089159 -0.771114 -0.927620 5 6 0 -0.089261 0.771228 -0.927523 6 1 0 -0.062476 -1.229795 -1.903978 7 1 0 -0.062519 1.230045 -1.903814 8 8 0 -1.771441 -2.236393 0.071500 9 8 0 -1.771868 2.236186 0.071530 10 6 0 2.381977 0.659903 -0.678593 11 6 0 1.167933 1.291322 -0.040461 12 6 0 1.168169 -1.291181 -0.040783 13 6 0 2.382082 -0.659372 -0.678784 14 1 0 3.126256 1.260387 -1.162816 15 1 0 1.190155 2.370612 -0.064380 16 1 0 1.190602 -2.370460 -0.064973 17 1 0 3.126458 -1.259595 -1.163181 18 6 0 1.002147 0.776875 1.423822 19 1 0 0.086974 1.166847 1.849041 20 1 0 1.819786 1.158205 2.020838 21 6 0 1.002387 -0.777140 1.423640 22 1 0 0.087389 -1.167508 1.848875 23 1 0 1.820222 -1.158356 2.020460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.388724 0.000000 3 C 2.304716 1.388720 0.000000 4 C 2.418632 2.358696 1.514958 0.000000 5 C 1.514952 2.358680 2.418619 1.542342 0.000000 6 H 3.212131 3.169504 2.156101 1.079063 2.226719 7 H 2.156103 3.169551 3.212201 2.226725 1.079061 8 O 3.423974 2.258949 1.189773 2.444454 3.587974 9 O 1.189773 2.258951 3.423971 3.587989 2.444458 10 C 3.795005 4.463931 4.176427 2.866416 2.486238 11 C 2.522232 3.360941 3.509011 2.573125 1.624165 12 C 3.509133 3.361049 2.522231 1.624137 2.573124 13 C 4.176450 4.463963 3.795011 2.486250 2.866361 14 H 4.582499 5.409368 5.177579 3.810670 3.261010 15 H 2.816571 3.924975 4.342750 3.500324 2.222600 16 H 4.342896 3.925156 2.816648 2.222578 3.500321 17 H 5.177584 5.409419 4.582545 3.261027 3.810595 18 C 2.865564 3.195568 3.433920 3.019354 2.592302 19 H 2.479538 2.750382 3.395057 3.390658 2.810139 20 H 3.852856 4.243352 4.492467 4.007461 3.533702 21 C 3.434209 3.195732 2.865486 2.592283 3.019455 22 H 3.395573 2.750772 2.479550 2.810199 3.390912 23 H 4.492738 4.243564 3.852845 3.533677 4.007497 6 7 8 9 10 6 H 0.000000 7 H 2.459840 0.000000 8 O 2.799342 4.340331 0.000000 9 O 4.340240 2.799318 4.472579 0.000000 10 C 3.323835 2.793169 5.118794 4.505750 0.000000 11 C 3.367883 2.233797 4.593172 3.089941 1.509903 12 C 2.233775 3.367797 3.089877 4.593337 2.384713 13 C 2.793268 3.323653 4.505738 5.118841 1.319274 14 H 4.113191 3.273879 6.143162 5.144649 1.071916 15 H 4.232746 2.500720 5.478504 2.968185 2.173528 16 H 2.500652 4.232645 2.968215 5.478690 3.313457 17 H 3.273984 4.112958 5.144705 6.143175 2.115077 18 C 4.029194 3.523073 4.312928 3.413713 2.517491 19 H 4.455489 3.756363 4.265607 2.785377 3.451516 20 H 4.964840 4.353290 5.312262 4.226325 2.802016 21 C 3.523049 4.029239 3.413477 4.313331 2.896160 22 H 3.756361 4.455716 2.785108 4.266254 3.872035 23 H 4.353260 4.964787 4.226187 5.312660 3.302502 11 12 13 14 15 11 C 0.000000 12 C 2.582503 0.000000 13 C 2.384706 1.509905 0.000000 14 H 2.257359 3.406399 2.115078 0.000000 15 H 1.079783 3.661934 3.313455 2.487498 0.000000 16 H 3.661934 1.079783 2.173525 4.258528 4.741071 17 H 3.406391 2.257360 1.071916 2.519981 4.258525 18 C 1.560854 2.539584 2.896201 3.381763 2.188627 19 H 2.180409 3.283644 3.872015 4.279868 2.515400 20 H 2.166007 3.267167 3.302684 3.442813 2.492890 21 C 2.539593 1.560851 2.517462 3.918174 3.486804 22 H 3.283749 2.180410 3.451504 4.919315 4.170722 23 H 3.267079 2.165997 2.801891 4.205864 4.146946 16 17 18 19 20 16 H 0.000000 17 H 2.487493 0.000000 18 C 3.486796 3.918226 0.000000 19 H 4.170610 4.919306 1.081865 0.000000 20 H 4.147042 4.206082 1.081838 1.741329 0.000000 21 C 2.188620 3.381728 1.554016 2.190442 2.184113 22 H 2.515350 4.279825 2.190451 2.334355 2.905118 23 H 2.492920 3.442684 2.184112 2.905186 2.316561 21 22 23 21 C 0.000000 22 H 1.081865 0.000000 23 H 1.081838 1.741331 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2568313 0.9477727 0.7025790 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 838.6442887626 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_irc.chk" B after Tr= 0.000419 0.000000 0.000306 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -605.711422890 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-01 5.17D-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= 2.08D-02 5.42D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.92D-04 2.38D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.23D-06 5.00D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.85D-08 2.61D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.82D-10 1.96D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.72D-12 1.64D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 6 0.004982621 0.000204561 0.005821209 2 8 -0.004374046 -0.000000698 -0.009126285 3 6 0.004981781 -0.000204659 0.005818947 4 6 0.013228813 -0.000472239 0.017705638 5 6 0.013232438 0.000475786 0.017711184 6 1 0.000611118 0.000960869 0.001036674 7 1 0.000611553 -0.000960091 0.001037128 8 8 -0.002844497 0.001290206 -0.002600735 9 8 -0.002843417 -0.001291557 -0.002602077 10 6 -0.001411306 0.000023827 -0.000704288 11 6 -0.013937009 -0.003387805 -0.010514820 12 6 -0.013932423 0.003384988 -0.010509593 13 6 -0.001408937 -0.000025388 -0.000702786 14 1 0.001186204 0.000184465 0.002797511 15 1 -0.001149763 -0.000292637 -0.000856928 16 1 -0.001149586 0.000292403 -0.000856531 17 1 0.001186585 -0.000185075 0.002797703 18 6 0.000277361 0.000067764 -0.006895765 19 1 0.000528796 0.000071919 0.000420088 20 1 0.000709298 0.000029423 -0.001650601 21 6 0.000276929 -0.000065546 -0.006895156 22 1 0.000528664 -0.000071747 0.000419633 23 1 0.000708825 -0.000028770 -0.001650149 ------------------------------------------------------------------- Cartesian Forces: Max 0.017711184 RMS 0.005381300 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005911 at pt 28 Maximum DWI gradient std dev = 0.005738877 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28031 NET REACTION COORDINATE UP TO THIS POINT = 4.48841 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342342 1.152362 -0.168042 2 8 0 -1.912857 -0.000120 0.352709 3 6 0 -1.342135 -1.152482 -0.168073 4 6 0 -0.078368 -0.770944 -0.911603 5 6 0 -0.078467 0.771061 -0.911502 6 1 0 -0.057078 -1.219239 -1.893145 7 1 0 -0.057117 1.219498 -1.892976 8 8 0 -1.773484 -2.235444 0.069521 9 8 0 -1.773910 2.235237 0.069551 10 6 0 2.380439 0.659817 -0.678710 11 6 0 1.156653 1.288906 -0.049431 12 6 0 1.156894 -1.288767 -0.049748 13 6 0 2.380547 -0.659288 -0.678900 14 1 0 3.141020 1.263385 -1.132780 15 1 0 1.178494 2.368255 -0.073659 16 1 0 1.178942 -2.368105 -0.074248 17 1 0 3.141227 -1.262600 -1.133142 18 6 0 1.002892 0.776994 1.416858 19 1 0 0.093001 1.167942 1.852946 20 1 0 1.828105 1.157954 2.003237 21 6 0 1.003131 -0.777256 1.416677 22 1 0 0.093414 -1.168599 1.852775 23 1 0 1.828535 -1.158098 2.002865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.387402 0.000000 3 C 2.304844 1.387399 0.000000 4 C 2.418598 2.357542 1.515096 0.000000 5 C 1.515091 2.357528 2.418587 1.542005 0.000000 6 H 3.201933 3.158169 2.152139 1.079280 2.219319 7 H 2.152140 3.158218 3.202007 2.219324 1.079279 8 O 3.423383 2.257497 1.189672 2.445564 3.588114 9 O 1.189672 2.257499 3.423380 3.588126 2.445567 10 C 3.789786 4.464497 4.171659 2.854304 2.472405 11 C 2.505532 3.353386 3.495482 2.551784 1.592750 12 C 3.495609 3.353499 2.505538 1.592736 2.551789 13 C 4.171684 4.464531 3.789795 2.472424 2.854252 14 H 4.587327 5.417084 5.183218 3.814691 3.264421 15 H 2.800342 3.917581 4.331059 3.483736 2.198399 16 H 4.331207 3.917763 2.800424 2.198390 3.483739 17 H 5.183228 5.417138 4.587377 3.264445 3.814621 18 C 2.855333 3.199674 3.425498 2.997827 2.567223 19 H 2.478879 2.763792 3.395365 3.381032 2.798051 20 H 3.842683 4.249727 4.483651 3.981405 3.504341 21 C 3.425785 3.199837 2.855258 2.567210 2.997926 22 H 3.395873 2.764176 2.478888 2.798111 3.381280 23 H 4.483918 4.249935 3.842675 3.504325 3.981438 6 7 8 9 10 6 H 0.000000 7 H 2.438737 0.000000 8 O 2.798353 4.328272 0.000000 9 O 4.328174 2.798324 4.470681 0.000000 10 C 3.308654 2.780173 5.118346 4.505603 0.000000 11 C 3.341140 2.208329 4.584855 3.081866 1.513076 12 C 2.208319 3.341063 3.081807 4.585024 2.385296 13 C 2.780279 3.308477 4.505593 5.118394 1.319105 14 H 4.119394 3.287537 6.151397 5.152342 1.071894 15 H 4.208002 2.481188 5.470714 2.958866 2.174746 16 H 2.481134 4.207910 2.958900 5.470902 3.313198 17 H 3.287650 4.119170 5.152399 6.151415 2.116836 18 C 4.008068 3.503489 4.312581 3.413552 2.510533 19 H 4.444587 3.749284 4.271698 2.793738 3.449616 20 H 4.938295 4.328779 5.312801 4.227788 2.783174 21 C 3.503472 4.008111 3.413317 4.312983 2.890122 22 H 3.749284 4.444808 2.793467 4.272340 3.870660 23 H 4.328761 4.938241 4.227651 5.313194 3.286375 11 12 13 14 15 11 C 0.000000 12 C 2.577673 0.000000 13 C 2.385290 1.513077 0.000000 14 H 2.260975 3.409281 2.116837 0.000000 15 H 1.079841 3.657164 3.313195 2.488771 0.000000 16 H 3.657163 1.079841 2.174744 4.261215 4.736359 17 H 3.409274 2.260975 1.071894 2.525985 4.261213 18 C 1.560673 2.538113 2.890163 3.362859 2.187370 19 H 2.182894 3.284438 3.870644 4.267797 2.516119 20 H 2.163664 3.263697 3.286552 3.401391 2.490044 21 C 2.538123 1.560669 2.510505 3.903142 3.485124 22 H 3.284539 2.182893 3.449601 4.910803 4.171076 23 H 3.263613 2.163654 2.783054 4.173543 4.143630 16 17 18 19 20 16 H 0.000000 17 H 2.488767 0.000000 18 C 3.485116 3.903194 0.000000 19 H 4.170968 4.910799 1.082088 0.000000 20 H 4.143724 4.173757 1.081641 1.741630 0.000000 21 C 2.187365 3.362825 1.554250 2.191453 2.183959 22 H 2.516069 4.267751 2.191461 2.336541 2.905967 23 H 2.490077 3.401268 2.183958 2.906031 2.316053 21 22 23 21 C 0.000000 22 H 1.082088 0.000000 23 H 1.081642 1.741632 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2631157 0.9514837 0.7033245 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 840.2803966587 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.73D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_irc.chk" B after Tr= 0.000458 0.000000 0.000336 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -605.714633336 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 5.22D-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= 2.08D-02 5.55D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.87D-04 2.28D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.15D-06 5.18D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.77D-08 2.68D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.74D-10 1.85D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.65D-12 1.54D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 6 0.003415786 -0.000014300 0.004746060 2 8 -0.004753044 -0.000000705 -0.007733169 3 6 0.003415046 0.000014168 0.004744119 4 6 0.006697257 0.000734244 0.011696278 5 6 0.006698888 -0.000731952 0.011699280 6 1 0.000231230 0.000720863 0.000724563 7 1 0.000231455 -0.000720309 0.000724808 8 8 -0.002154346 0.001068442 -0.002241062 9 8 -0.002153481 -0.001069511 -0.002242046 10 6 -0.000973801 0.000191032 0.000145904 11 6 -0.006893506 -0.001040369 -0.006017979 12 6 -0.006890885 0.001038828 -0.006015490 13 6 -0.000971656 -0.000192575 0.000147275 14 1 0.000694912 -0.000025621 0.002115378 15 1 -0.000680256 -0.000104369 -0.000589803 16 1 -0.000680202 0.000104240 -0.000589597 17 1 0.000695213 0.000025157 0.002115629 18 6 0.001058335 0.000188540 -0.005754895 19 1 0.000461399 0.000068663 0.000177636 20 1 0.000516492 -0.000072103 -0.001138185 21 6 0.001057831 -0.000186472 -0.005754259 22 1 0.000461224 -0.000068422 0.000177323 23 1 0.000516112 0.000072531 -0.001137767 ------------------------------------------------------------------- Cartesian Forces: Max 0.011699280 RMS 0.003392989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004791 at pt 28 Maximum DWI gradient std dev = 0.010018732 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27983 NET REACTION COORDINATE UP TO THIS POINT = 4.76823 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338094 1.152075 -0.160799 2 8 0 -1.920034 -0.000121 0.343347 3 6 0 -1.337889 -1.152196 -0.160833 4 6 0 -0.070868 -0.769473 -0.895283 5 6 0 -0.070965 0.769594 -0.895178 6 1 0 -0.056245 -1.207481 -1.881760 7 1 0 -0.056281 1.207748 -1.881587 8 8 0 -1.776031 -2.234345 0.066897 9 8 0 -1.776456 2.234137 0.066925 10 6 0 2.379184 0.659819 -0.677444 11 6 0 1.149219 1.288595 -0.057203 12 6 0 1.149462 -1.288458 -0.057518 13 6 0 2.379295 -0.659293 -0.677631 14 1 0 3.156920 1.264859 -1.099237 15 1 0 1.169361 2.367916 -0.083223 16 1 0 1.169810 -2.367768 -0.083810 17 1 0 3.157134 -1.264081 -1.099596 18 6 0 1.005820 0.777365 1.407909 19 1 0 0.101416 1.169317 1.854883 20 1 0 1.838139 1.156056 1.985304 21 6 0 1.006059 -0.777625 1.407728 22 1 0 0.101827 -1.169969 1.854706 23 1 0 1.838562 -1.156193 1.984939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.385775 0.000000 3 C 2.304272 1.385773 0.000000 4 C 2.416129 2.354893 1.513684 0.000000 5 C 1.513678 2.354880 2.416120 1.539066 0.000000 6 H 3.189412 3.143648 2.146452 1.079445 2.209611 7 H 2.146452 3.143700 3.189491 2.209618 1.079443 8 O 3.422204 2.255864 1.189486 2.445246 3.585595 9 O 1.189486 2.255866 3.422202 3.585603 2.445246 10 C 3.785155 4.467753 4.167364 2.844835 2.462253 11 C 2.493210 3.352841 3.486246 2.535080 1.568571 12 C 3.486374 3.352956 2.493222 1.568567 2.535092 13 C 4.167392 4.467789 3.785167 2.462277 2.844788 14 H 4.593315 5.427402 5.189034 3.820827 3.272029 15 H 2.787763 3.915856 4.322444 3.469988 2.179981 16 H 4.322592 3.916037 2.787848 2.179981 3.469997 17 H 5.189049 5.427459 4.593368 3.272060 3.820765 18 C 2.845204 3.209112 3.417182 2.976014 2.542388 19 H 2.476986 2.781832 3.394721 3.369273 2.784301 20 H 3.833306 4.261061 4.474493 3.955977 3.477242 21 C 3.417466 3.209274 2.845132 2.542380 2.976112 22 H 3.395220 2.782206 2.476993 2.784360 3.369514 23 H 4.474756 4.261264 3.833300 3.477233 3.956011 6 7 8 9 10 6 H 0.000000 7 H 2.415229 0.000000 8 O 2.794526 4.313019 0.000000 9 O 4.312914 2.794490 4.468482 0.000000 10 C 3.296742 2.771585 5.118208 4.505764 0.000000 11 C 3.318516 2.188183 4.580786 3.077179 1.514223 12 C 2.188183 3.318447 3.077125 4.580956 2.385856 13 C 2.771695 3.296572 4.505757 5.118258 1.319113 14 H 4.129072 3.307567 6.159409 5.161166 1.071847 15 H 4.185727 2.466233 5.466140 2.952674 2.175859 16 H 2.466191 4.185644 2.952709 5.466327 3.313800 17 H 3.307687 4.128861 5.161225 6.159433 2.117737 18 C 3.986166 3.483400 4.313631 3.414891 2.499728 19 H 4.431312 3.739994 4.278624 2.803041 3.443907 20 H 4.912147 4.306315 5.313882 4.231754 2.762102 21 C 3.483389 3.986209 3.414658 4.314029 2.880913 22 H 3.739996 4.431526 2.802769 4.279257 3.866040 23 H 4.306307 4.912094 4.231617 5.314270 3.267790 11 12 13 14 15 11 C 0.000000 12 C 2.577053 0.000000 13 C 2.385851 1.514225 0.000000 14 H 2.262137 3.410937 2.117738 0.000000 15 H 1.079823 3.656518 3.313798 2.489862 0.000000 16 H 3.656518 1.079822 2.175859 4.263294 4.735684 17 H 3.410933 2.262138 1.071847 2.528940 4.263292 18 C 1.558356 2.536875 2.880954 3.339261 2.186338 19 H 2.183619 3.285778 3.866028 4.251125 2.516625 20 H 2.159633 3.259301 3.267961 3.356400 2.488910 21 C 2.536884 1.558352 2.499701 3.883661 3.484829 22 H 3.285873 2.183617 3.443891 4.897731 4.172748 23 H 3.259222 2.159625 2.761988 4.136630 4.140588 16 17 18 19 20 16 H 0.000000 17 H 2.489860 0.000000 18 C 3.484822 3.883714 0.000000 19 H 4.172645 4.897732 1.082293 0.000000 20 H 4.140680 4.136837 1.081456 1.741664 0.000000 21 C 2.186334 3.339227 1.554990 2.192922 2.182905 22 H 2.516576 4.251078 2.192930 2.339285 2.905551 23 H 2.488948 3.356281 2.182904 2.905613 2.312250 21 22 23 21 C 0.000000 22 H 1.082293 0.000000 23 H 1.081456 1.741665 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2699958 0.9543965 0.7033538 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 841.8156445274 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.68D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_irc.chk" B after Tr= 0.000521 0.000000 0.000368 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -605.716495146 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 5.21D-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= 2.09D-02 5.64D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.84D-04 2.34D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.08D-06 5.36D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.71D-08 2.70D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.68D-10 1.88D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.59D-12 1.38D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-14 9.99D-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 6 0.001126847 -0.000134915 0.002989128 2 8 -0.005017741 -0.000000692 -0.005553983 3 6 0.001126549 0.000134621 0.002987888 4 6 0.001680831 0.000781623 0.005784494 5 6 0.001680875 -0.000780589 0.005785406 6 1 -0.000102941 0.000389203 0.000397049 7 1 -0.000102916 -0.000388943 0.000397092 8 8 -0.001425430 0.000569526 -0.001459538 9 8 -0.001424903 -0.000570255 -0.001459955 10 6 0.000108631 0.000255041 0.000689560 11 6 -0.001431718 0.000550468 -0.002436868 12 6 -0.001431126 -0.000550621 -0.002436444 13 6 0.000109963 -0.000256194 0.000690636 14 1 0.000219825 -0.000206390 0.001224144 15 1 -0.000205533 0.000027385 -0.000294646 16 1 -0.000205607 -0.000027393 -0.000294607 17 1 0.000219943 0.000206106 0.001224433 18 6 0.001859837 0.000236583 -0.003562913 19 1 0.000354206 0.000024065 0.000000839 20 1 0.000323776 -0.000091847 -0.000555046 21 6 0.001859098 -0.000234972 -0.003562579 22 1 0.000354004 -0.000023820 0.000000702 23 1 0.000323531 0.000092011 -0.000554793 ------------------------------------------------------------------- Cartesian Forces: Max 0.005785406 RMS 0.001763185 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 = 0.000002351 at pt 33 Maximum DWI gradient std dev = 0.020003850 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27780 NET REACTION COORDINATE UP TO THIS POINT = 5.04603 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337842 1.151483 -0.153589 2 8 0 -1.934854 -0.000123 0.330633 3 6 0 -1.337637 -1.151605 -0.153626 4 6 0 -0.068563 -0.767923 -0.881159 5 6 0 -0.068661 0.768046 -0.881052 6 1 0 -0.062759 -1.197999 -1.871445 7 1 0 -0.062796 1.198272 -1.871271 8 8 0 -1.779635 -2.233894 0.064449 9 8 0 -1.780060 2.233683 0.064477 10 6 0 2.380985 0.659863 -0.674456 11 6 0 1.148569 1.290890 -0.062677 12 6 0 1.148813 -1.290751 -0.062991 13 6 0 2.381098 -0.659340 -0.674639 14 1 0 3.172534 1.263873 -1.070568 15 1 0 1.167592 2.370126 -0.090992 16 1 0 1.168035 -2.369977 -0.091579 17 1 0 3.172753 -1.263103 -1.070919 18 6 0 1.014060 0.778070 1.399335 19 1 0 0.113628 1.169819 1.854842 20 1 0 1.851160 1.153754 1.971500 21 6 0 1.014295 -0.778325 1.399155 22 1 0 0.114032 -1.170461 1.854662 23 1 0 1.851572 -1.153887 1.971140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.384590 0.000000 3 C 2.303088 1.384589 0.000000 4 C 2.413410 2.353933 1.512305 0.000000 5 C 1.512299 2.353920 2.413403 1.535969 0.000000 6 H 3.177567 3.128705 2.139713 1.079661 2.201419 7 H 2.139712 3.128759 3.177649 2.201426 1.079659 8 O 3.421037 2.254923 1.189229 2.443566 3.582324 9 O 1.189229 2.254926 3.421036 3.582330 2.443563 10 C 3.787172 4.480207 4.169033 2.842812 2.460721 11 C 2.491975 3.365844 3.486442 2.527851 1.557161 12 C 3.486570 3.365956 2.491989 1.557161 2.527867 13 C 4.169064 4.480244 3.787185 2.460748 2.842773 14 H 4.604018 5.444857 5.197785 3.829984 3.284373 15 H 2.786792 3.926960 4.322347 3.464072 2.172366 16 H 4.322493 3.927135 2.786875 2.172369 3.464083 17 H 5.197806 5.444916 4.604072 3.284408 3.829932 18 C 2.842965 3.231687 3.415525 2.960206 2.524390 19 H 2.478084 2.808604 3.395457 3.357639 2.771239 20 H 3.832198 4.284598 4.472054 3.939015 3.459990 21 C 3.415804 3.231844 2.842895 2.524385 2.960304 22 H 3.395943 2.808966 2.478087 2.771297 3.357873 23 H 4.472311 4.284794 3.832192 3.459985 3.939051 6 7 8 9 10 6 H 0.000000 7 H 2.396271 0.000000 8 O 2.787190 4.298175 0.000000 9 O 4.298064 2.787148 4.467577 0.000000 10 C 3.294893 2.773863 5.121579 4.509681 0.000000 11 C 3.306588 2.178761 4.584173 3.079268 1.513710 12 C 2.178765 3.306525 3.079215 4.584341 2.386846 13 C 2.773974 3.294733 4.509675 5.121631 1.319203 14 H 4.143590 3.333585 6.168194 5.172721 1.071580 15 H 4.173163 2.460993 5.468757 2.954900 2.176638 16 H 2.460957 4.173086 2.954932 5.468940 3.315256 17 H 3.333709 4.143393 5.172779 6.168224 2.117044 18 C 3.970188 3.468869 4.319558 3.421660 2.486577 19 H 4.418472 3.730396 4.286632 2.814830 3.434867 20 H 4.895105 4.293262 5.319368 4.241313 2.743305 21 C 3.468861 3.970232 3.421428 4.319951 2.869858 22 H 3.730400 4.418681 2.814556 4.287253 3.858186 23 H 4.293259 4.895057 4.241174 5.319751 3.251022 11 12 13 14 15 11 C 0.000000 12 C 2.581641 0.000000 13 C 2.386843 1.513711 0.000000 14 H 2.261197 3.411271 2.117045 0.000000 15 H 1.079776 3.661033 3.315254 2.490614 0.000000 16 H 3.661032 1.079775 2.176639 4.263954 4.740103 17 H 3.411268 2.261198 1.071580 2.526976 4.263951 18 C 1.555170 2.537041 2.869898 3.315937 2.186158 19 H 2.182347 3.286959 3.858176 4.233649 2.517508 20 H 2.156459 3.257000 3.251184 3.318484 2.490121 21 C 2.537051 1.555167 2.486550 3.863690 3.486658 22 H 3.287050 2.182345 3.434850 4.882355 4.175082 23 H 3.256925 2.156453 2.743196 4.103961 4.139914 16 17 18 19 20 16 H 0.000000 17 H 2.490616 0.000000 18 C 3.486651 3.863741 0.000000 19 H 4.174983 4.882359 1.082465 0.000000 20 H 4.140004 4.104158 1.081318 1.741518 0.000000 21 C 2.186156 3.315903 1.556395 2.194109 2.181937 22 H 2.517462 4.233601 2.194116 2.340280 2.904004 23 H 2.490162 3.318368 2.181937 2.904064 2.307642 21 22 23 21 C 0.000000 22 H 1.082465 0.000000 23 H 1.081318 1.741519 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2756325 0.9536943 0.7013022 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 842.3922759991 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.66D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_irc.chk" B after Tr= 0.000649 0.000000 0.000341 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -605.717394074 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 5.15D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.11D-02 5.70D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.84D-04 2.38D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.07D-06 5.51D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.72D-08 2.68D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.67D-10 1.94D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.57D-12 1.37D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-14 9.97D-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 6 -0.000639190 -0.000027364 0.001080467 2 8 -0.004422779 -0.000000563 -0.003562265 3 6 -0.000639156 0.000027018 0.001079935 4 6 -0.000010716 0.000188592 0.002055168 5 6 -0.000010850 -0.000188218 0.002055395 6 1 -0.000127495 0.000120081 0.000176193 7 1 -0.000127532 -0.000120019 0.000176189 8 8 -0.001007113 -0.000016061 -0.000377795 9 8 -0.001007073 0.000015583 -0.000377621 10 6 0.000936353 0.000149676 0.000398122 11 6 0.000526755 0.000501023 -0.000655117 12 6 0.000526421 -0.000500625 -0.000655014 13 6 0.000936606 -0.000150190 0.000398744 14 1 0.000013880 -0.000158598 0.000424128 15 1 0.000030100 0.000032273 -0.000089412 16 1 0.000030006 -0.000032234 -0.000089401 17 1 0.000013825 0.000158474 0.000424324 18 6 0.002040463 0.000155163 -0.001065142 19 1 0.000237955 -0.000013584 -0.000004531 20 1 0.000211146 -0.000024975 -0.000161404 21 6 0.002039610 -0.000154199 -0.001065088 22 1 0.000237779 0.000013755 -0.000004567 23 1 0.000211004 0.000024989 -0.000161310 ------------------------------------------------------------------- Cartesian Forces: Max 0.004422779 RMS 0.000945760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000152 at pt 18 Maximum DWI gradient std dev = 0.030661377 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27221 NET REACTION COORDINATE UP TO THIS POINT = 5.31824 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342674 1.151495 -0.150252 2 8 0 -1.954673 -0.000125 0.314727 3 6 0 -1.342469 -1.151619 -0.150292 4 6 0 -0.068736 -0.767460 -0.871485 5 6 0 -0.068834 0.767585 -0.871377 6 1 0 -0.068339 -1.193373 -1.863843 7 1 0 -0.068379 1.193650 -1.863668 8 8 0 -1.784352 -2.234557 0.064425 9 8 0 -1.784776 2.234345 0.064455 10 6 0 2.385762 0.659895 -0.673259 11 6 0 1.152327 1.292490 -0.064473 12 6 0 1.152568 -1.292349 -0.064785 13 6 0 2.385875 -0.659375 -0.673439 14 1 0 3.182885 1.263087 -1.058500 15 1 0 1.171551 2.371679 -0.094062 16 1 0 1.171989 -2.371527 -0.094647 17 1 0 3.183103 -1.262324 -1.058843 18 6 0 1.026734 0.778636 1.396501 19 1 0 0.128473 1.169487 1.857452 20 1 0 1.866829 1.153413 1.964796 21 6 0 1.026964 -0.778885 1.396322 22 1 0 0.128867 -1.170117 1.857268 23 1 0 1.867230 -1.153546 1.964440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.384549 0.000000 3 C 2.303113 1.384548 0.000000 4 C 2.413603 2.356408 1.513305 0.000000 5 C 1.513299 2.356398 2.413597 1.535045 0.000000 6 H 3.171550 3.119017 2.135745 1.079897 2.197805 7 H 2.135743 3.119072 3.171632 2.197812 1.079895 8 O 3.421478 2.254850 1.189168 2.443694 3.582120 9 O 1.189168 2.254852 3.421477 3.582124 2.443691 10 C 3.796898 4.500124 4.177892 2.846260 2.464932 11 C 2.500453 3.386458 3.493571 2.526986 1.554945 12 C 3.493695 3.386564 2.500464 1.554945 2.527003 13 C 4.177923 4.500160 3.796911 2.464958 2.846224 14 H 4.617147 5.465890 5.209076 3.838116 3.294573 15 H 2.795234 3.945357 4.328636 3.463653 2.171611 16 H 4.328776 3.945522 2.795312 2.171614 3.463665 17 H 5.209099 5.465947 4.617198 3.294609 3.838068 18 C 2.854043 3.265807 3.425138 2.955373 2.518663 19 H 2.489070 2.843852 3.403269 3.352276 2.765314 20 H 3.843740 4.319405 4.481781 3.934546 3.455362 21 C 3.425410 3.265956 2.853971 2.518657 2.955469 22 H 3.403740 2.844196 2.489069 2.765370 3.352503 23 H 4.482032 4.319592 3.843730 3.455358 3.934583 6 7 8 9 10 6 H 0.000000 7 H 2.387023 0.000000 8 O 2.783340 4.291237 0.000000 9 O 4.291124 2.783294 4.468902 0.000000 10 C 3.297682 2.779348 5.129511 4.518463 0.000000 11 C 3.302616 2.176464 4.591379 3.087117 1.513987 12 C 2.176469 3.302556 3.087061 4.591543 2.387942 13 C 2.779457 3.297530 4.518455 5.129565 1.319270 14 H 4.153701 3.350199 6.178019 5.184788 1.071287 15 H 4.168819 2.461034 5.475390 2.963758 2.177150 16 H 2.460999 4.168745 2.963783 5.475567 3.316257 17 H 3.350321 4.153514 5.184841 6.178051 2.116448 18 C 3.964574 3.464132 4.330815 3.434826 2.478903 19 H 4.412469 3.726401 4.296669 2.830068 3.429217 20 H 4.889863 4.289963 5.331123 4.256047 2.733529 21 C 3.464125 3.964619 3.434592 4.331201 2.863492 22 H 3.726405 4.412671 2.829792 4.297275 3.853062 23 H 4.289961 4.889818 4.255901 5.331501 3.242668 11 12 13 14 15 11 C 0.000000 12 C 2.584839 0.000000 13 C 2.387940 1.513989 0.000000 14 H 2.261000 3.411731 2.116449 0.000000 15 H 1.079766 3.664195 3.316255 2.490899 0.000000 16 H 3.664194 1.079766 2.177151 4.264169 4.743206 17 H 3.411729 2.261001 1.071287 2.525411 4.264167 18 C 1.553790 2.537749 2.863528 3.303136 2.186444 19 H 2.181101 3.287005 3.853052 4.223857 2.518270 20 H 2.155872 3.257472 3.242821 3.299143 2.491280 21 C 2.537761 1.553788 2.478877 3.852765 3.488295 22 H 3.287095 2.181099 3.429201 4.873316 4.176027 23 H 3.257401 2.155867 2.733423 4.087692 4.141088 16 17 18 19 20 16 H 0.000000 17 H 2.490901 0.000000 18 C 3.488287 3.852812 0.000000 19 H 4.175931 4.873320 1.082642 0.000000 20 H 4.141173 4.087879 1.081285 1.741741 0.000000 21 C 2.186442 3.303102 1.557521 2.194557 2.182273 22 H 2.518226 4.223809 2.194564 2.339604 2.903596 23 H 2.491320 3.299029 2.182273 2.903654 2.306959 21 22 23 21 C 0.000000 22 H 1.082641 0.000000 23 H 1.081285 1.741743 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2779320 0.9487285 0.6975690 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 841.6959158985 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.69D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_irc.chk" B after Tr= 0.000779 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -605.717886906 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 5.09D-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= 2.14D-02 5.77D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.88D-04 2.41D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.13D-06 5.59D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.76D-08 2.66D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.70D-10 1.98D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.57D-12 1.35D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-14 9.98D-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 6 -0.000739965 0.000023796 0.000220159 2 8 -0.003006783 -0.000000357 -0.002903971 3 6 -0.000739954 -0.000024026 0.000219829 4 6 -0.000021633 0.000030205 0.001005121 5 6 -0.000021648 -0.000030050 0.001005262 6 1 -0.000031733 0.000038202 0.000083597 7 1 -0.000031761 -0.000038180 0.000083609 8 8 -0.000752305 -0.000104697 0.000182358 9 8 -0.000752461 0.000104368 0.000182780 10 6 0.000559439 0.000022223 -0.000084351 11 6 0.000505947 0.000099224 0.000005240 12 6 0.000505553 -0.000098977 0.000005450 13 6 0.000559331 -0.000022492 -0.000084027 14 1 0.000032863 -0.000025328 0.000065697 15 1 0.000045153 0.000005948 -0.000008758 16 1 0.000045085 -0.000005927 -0.000008727 17 1 0.000032824 0.000025269 0.000065768 18 6 0.001579630 0.000053476 -0.000008451 19 1 0.000169165 -0.000008942 0.000041701 20 1 0.000157697 0.000000326 -0.000050807 21 6 0.001578932 -0.000052805 -0.000008406 22 1 0.000169031 0.000009066 0.000041678 23 1 0.000157593 -0.000000322 -0.000050749 ------------------------------------------------------------------- Cartesian Forces: Max 0.003006783 RMS 0.000639614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 70 Maximum DWI gradient std dev = 0.012996801 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27614 NET REACTION COORDINATE UP TO THIS POINT = 5.59438 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.348122 1.151901 -0.149790 2 8 0 -1.974002 -0.000128 0.295178 3 6 0 -1.347917 -1.152027 -0.149833 4 6 0 -0.068423 -0.767439 -0.863263 5 6 0 -0.068521 0.767565 -0.863154 6 1 0 -0.069254 -1.190471 -1.857104 7 1 0 -0.069297 1.190750 -1.856928 8 8 0 -1.788750 -2.235153 0.066477 9 8 0 -1.789176 2.234938 0.066510 10 6 0 2.388913 0.659913 -0.675156 11 6 0 1.156411 1.292970 -0.063201 12 6 0 1.156648 -1.292828 -0.063511 13 6 0 2.389025 -0.659395 -0.675334 14 1 0 3.186690 1.263050 -1.058993 15 1 0 1.176045 2.372149 -0.093232 16 1 0 1.176475 -2.371994 -0.093813 17 1 0 3.186905 -1.262292 -1.059331 18 6 0 1.040097 0.778884 1.397887 19 1 0 0.143877 1.169347 1.863554 20 1 0 1.883217 1.153752 1.961673 21 6 0 1.040321 -0.779127 1.397708 22 1 0 0.144259 -1.169962 1.863367 23 1 0 1.883606 -1.153882 1.961321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.384518 0.000000 3 C 2.303927 1.384517 0.000000 4 C 2.414651 2.358386 1.514595 0.000000 5 C 1.514589 2.358377 2.414646 1.535004 0.000000 6 H 3.168143 3.110836 2.133362 1.080128 2.195870 7 H 2.133360 3.110893 3.168225 2.195877 1.080126 8 O 3.422434 2.254320 1.189238 2.445021 3.583255 9 O 1.189237 2.254322 3.422433 3.583258 2.445018 10 C 3.805719 4.517990 4.186048 2.848021 2.466965 11 C 2.509997 3.405881 3.501025 2.526976 1.554489 12 C 3.501145 3.405981 2.510005 1.554489 2.526992 13 C 4.186079 4.518023 3.805729 2.466990 2.847986 14 H 4.626394 5.482895 5.217454 3.841478 3.298524 15 H 2.804215 3.962493 4.335135 3.463908 2.171731 16 H 4.335270 3.962648 2.804286 2.171733 3.463920 17 H 5.217477 5.482949 4.626442 3.298558 3.841434 18 C 2.870198 3.302669 3.438963 2.955120 2.518228 19 H 2.505976 2.883207 3.415838 3.351379 2.764322 20 H 3.860030 4.357382 4.496142 3.934480 3.455151 21 C 3.439226 3.302810 2.870125 2.518222 2.955213 22 H 3.416292 2.883533 2.505970 2.764375 3.351597 23 H 4.496386 4.357559 3.860015 3.455146 3.934517 6 7 8 9 10 6 H 0.000000 7 H 2.381221 0.000000 8 O 2.783557 4.288685 0.000000 9 O 4.288572 2.783511 4.470091 0.000000 10 C 3.295984 2.778699 5.136565 4.526279 0.000000 11 C 3.299671 2.174918 4.597657 3.095257 1.514699 12 C 2.174923 3.299613 3.095197 4.597817 2.388678 13 C 2.778805 3.295838 4.526268 5.136620 1.319309 14 H 4.154265 3.353115 6.185395 5.193320 1.071239 15 H 4.165846 2.461139 5.481126 2.972689 2.177484 16 H 2.461105 4.165774 2.972706 5.481298 3.316690 17 H 3.353234 4.154086 5.193366 6.185429 2.116425 18 C 3.962826 3.463266 4.342747 3.449267 2.476079 19 H 4.411061 3.726646 4.307569 2.846321 3.427062 20 H 4.887799 4.288985 5.344136 4.271660 2.729921 21 C 3.463259 3.962868 3.449033 4.343125 2.861172 22 H 3.726649 4.411254 2.846045 4.308157 3.851105 23 H 4.288983 4.887756 4.271508 5.344506 3.239784 11 12 13 14 15 11 C 0.000000 12 C 2.585798 0.000000 13 C 2.388676 1.514700 0.000000 14 H 2.261533 3.412413 2.116426 0.000000 15 H 1.079774 3.665148 3.316688 2.491082 0.000000 16 H 3.665148 1.079774 2.177485 4.264515 4.744143 17 H 3.412411 2.261534 1.071239 2.525342 4.264513 18 C 1.553252 2.537964 2.861206 3.298263 2.186414 19 H 2.180113 3.286577 3.851095 4.220044 2.518156 20 H 2.155862 3.258071 3.239930 3.291718 2.491428 21 C 2.537976 1.553249 2.476054 3.848736 3.488820 22 H 3.286663 2.180111 3.427047 4.869920 4.176052 23 H 3.258004 2.155857 2.729820 4.081898 4.141826 16 17 18 19 20 16 H 0.000000 17 H 2.491083 0.000000 18 C 3.488811 3.848780 0.000000 19 H 4.175960 4.869923 1.082828 0.000000 20 H 4.141907 4.082075 1.081310 1.742175 0.000000 21 C 2.186412 3.298230 1.558011 2.194806 2.182785 22 H 2.518115 4.219998 2.194812 2.339309 2.904012 23 H 2.491467 3.291608 2.182785 2.904067 2.307634 21 22 23 21 C 0.000000 22 H 1.082827 0.000000 23 H 1.081310 1.742177 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2785914 0.9432110 0.6941246 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 840.7603468515 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.73D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_irc.chk" B after Tr= 0.000776 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000109 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -605.718227797 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 5.03D-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= 2.17D-02 5.84D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.93D-04 2.44D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.19D-06 5.62D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.81D-08 2.62D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.73D-10 2.00D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.59D-12 1.35D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.23D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 6.38D-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 6 -0.000495334 0.000012724 0.000009834 2 8 -0.001947183 -0.000000233 -0.002429949 3 6 -0.000495333 -0.000012886 0.000009555 4 6 0.000034151 0.000013837 0.000679454 5 6 0.000034140 -0.000013774 0.000679557 6 1 0.000000333 0.000018749 0.000051115 7 1 0.000000309 -0.000018734 0.000051123 8 8 -0.000397860 -0.000041397 0.000298773 9 8 -0.000397941 0.000041167 0.000299266 10 6 0.000156891 0.000000879 -0.000248316 11 6 0.000325980 0.000027634 0.000198593 12 6 0.000325683 -0.000027499 0.000198803 13 6 0.000156775 -0.000001101 -0.000248098 14 1 0.000007361 0.000000282 -0.000031461 15 1 0.000029625 0.000001707 0.000013943 16 1 0.000029577 -0.000001698 0.000013980 17 1 0.000007341 -0.000000320 -0.000031426 18 6 0.001084925 0.000021312 0.000218213 19 1 0.000122397 -0.000006347 0.000046900 20 1 0.000105768 0.000000544 -0.000022532 21 6 0.001084412 -0.000020752 0.000218264 22 1 0.000122287 0.000006443 0.000046889 23 1 0.000105695 -0.000000537 -0.000022480 ------------------------------------------------------------------- Cartesian Forces: Max 0.002429949 RMS 0.000459911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 71 Maximum DWI gradient std dev = 0.009799391 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27916 NET REACTION COORDINATE UP TO THIS POINT = 5.87353 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352893 1.152306 -0.150492 2 8 0 -1.992384 -0.000130 0.273162 3 6 0 -1.352689 -1.152434 -0.150538 4 6 0 -0.067659 -0.767500 -0.855413 5 6 0 -0.067758 0.767627 -0.855302 6 1 0 -0.067958 -1.187998 -1.850569 7 1 0 -0.068004 1.188279 -1.850392 8 8 0 -1.791489 -2.235638 0.069860 9 8 0 -1.791915 2.235422 0.069899 10 6 0 2.389868 0.659931 -0.678689 11 6 0 1.159914 1.293257 -0.060419 12 6 0 1.160148 -1.293113 -0.060726 13 6 0 2.389978 -0.659416 -0.678864 14 1 0 3.186124 1.263048 -1.065746 15 1 0 1.179883 2.372434 -0.090546 16 1 0 1.180306 -2.372279 -0.091121 17 1 0 3.186336 -1.262296 -1.066079 18 6 0 1.052636 0.779004 1.400939 19 1 0 0.158514 1.169374 1.871081 20 1 0 1.898762 1.154116 1.960106 21 6 0 1.052853 -0.779240 1.400762 22 1 0 0.158885 -1.169974 1.870891 23 1 0 1.899138 -1.154243 1.959761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.384391 0.000000 3 C 2.304740 1.384390 0.000000 4 C 2.415449 2.359470 1.515362 0.000000 5 C 1.515357 2.359463 2.415444 1.535127 0.000000 6 H 3.165177 3.102367 2.131174 1.080349 2.194316 7 H 2.131172 3.102424 3.165257 2.194323 1.080348 8 O 3.423315 2.253706 1.189308 2.446047 3.584240 9 O 1.189308 2.253707 3.423314 3.584243 2.446045 10 C 3.811783 4.532751 4.191699 2.847496 2.466317 11 C 2.518369 3.423611 3.507521 2.526989 1.554126 12 C 3.507636 3.423703 2.518373 1.554126 2.527005 13 C 4.191730 4.532781 3.811791 2.466340 2.847464 14 H 4.631698 5.495929 5.222353 3.841155 3.298102 15 H 2.811985 3.978017 4.340762 3.464184 2.171835 16 H 4.340890 3.978160 2.812048 2.171837 3.464195 17 H 5.222376 5.495978 4.631742 3.298135 3.841112 18 C 2.886670 3.339323 3.452988 2.955988 2.519135 19 H 2.524163 2.923602 3.429500 3.352074 2.765098 20 H 3.876582 4.395347 4.510756 3.935298 3.455879 21 C 3.453241 3.339455 2.886596 2.519129 2.956077 22 H 3.429934 2.923907 2.524151 2.765148 3.352282 23 H 4.510991 4.395513 3.876563 3.455874 3.935333 6 7 8 9 10 6 H 0.000000 7 H 2.376276 0.000000 8 O 2.784988 4.287304 0.000000 9 O 4.287194 2.784941 4.471061 0.000000 10 C 3.290752 2.773657 5.140855 4.530989 0.000000 11 C 3.296807 2.173202 4.602267 3.101282 1.515304 12 C 2.173207 3.296751 3.101220 4.602423 2.389241 13 C 2.773759 3.290612 4.530975 5.140910 1.319347 14 H 4.148809 3.348224 6.189268 5.197698 1.071254 15 H 4.163107 2.460997 5.485354 2.979278 2.177761 16 H 2.460964 4.163037 2.979287 5.485520 3.317013 17 H 3.348339 4.148637 5.197739 6.189302 2.116457 18 C 3.961961 3.463307 4.353032 3.461833 2.475323 19 H 4.411255 3.728408 4.317524 2.860924 3.426339 20 H 4.886177 4.288267 5.355503 4.285230 2.729221 21 C 3.463301 3.962001 3.461600 4.353399 2.860584 22 H 3.728411 4.411438 2.860649 4.318091 3.850480 23 H 4.288265 4.886135 4.285074 5.355864 3.239361 11 12 13 14 15 11 C 0.000000 12 C 2.586371 0.000000 13 C 2.389239 1.515305 0.000000 14 H 2.262105 3.413005 2.116457 0.000000 15 H 1.079782 3.665722 3.317011 2.491336 0.000000 16 H 3.665721 1.079782 2.177762 4.264833 4.744713 17 H 3.413003 2.262106 1.071254 2.525344 4.264831 18 C 1.552911 2.538050 2.860615 3.297060 2.186262 19 H 2.179184 3.286182 3.850470 4.219022 2.517644 20 H 2.155870 3.258565 3.239499 3.290128 2.491237 21 C 2.538061 1.552909 2.475299 3.847784 3.489009 22 H 3.286263 2.179183 3.426325 4.869046 4.175922 23 H 3.258502 2.155866 2.729124 4.080848 4.142287 16 17 18 19 20 16 H 0.000000 17 H 2.491337 0.000000 18 C 3.489001 3.847826 0.000000 19 H 4.175835 4.869048 1.082994 0.000000 20 H 4.142363 4.081015 1.081344 1.742590 0.000000 21 C 2.186260 3.297028 1.558244 2.195025 2.183184 22 H 2.517604 4.218978 2.195031 2.339347 2.904569 23 H 2.491274 3.290024 2.183184 2.904622 2.308359 21 22 23 21 C 0.000000 22 H 1.082993 0.000000 23 H 1.081344 1.742591 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2785973 0.9385008 0.6913616 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 839.9380686738 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_irc.chk" B after Tr= 0.000687 0.000000 0.000200 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -605.718470357 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 4.93D-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= 2.20D-02 5.90D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.98D-04 2.47D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.27D-06 5.61D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.86D-08 2.57D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.77D-10 2.00D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.61D-12 1.35D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 6 -0.000326744 0.000003916 -0.000021005 2 8 -0.001227988 -0.000000153 -0.001858269 3 6 -0.000326751 -0.000004052 -0.000021250 4 6 0.000025141 0.000016389 0.000450500 5 6 0.000025125 -0.000016387 0.000450565 6 1 0.000003359 0.000011545 0.000034147 7 1 0.000003338 -0.000011537 0.000034148 8 8 -0.000120557 -0.000008556 0.000305662 9 8 -0.000120523 0.000008373 0.000306188 10 6 0.000010437 0.000004113 -0.000219975 11 6 0.000189757 0.000013660 0.000182879 12 6 0.000189554 -0.000013566 0.000183092 13 6 0.000010359 -0.000004291 -0.000219794 14 1 -0.000012464 -0.000001437 -0.000036867 15 1 0.000016974 0.000001031 0.000014341 16 1 0.000016943 -0.000001025 0.000014380 17 1 -0.000012474 0.000001404 -0.000036840 18 6 0.000681436 0.000012623 0.000198250 19 1 0.000082962 -0.000005673 0.000034294 20 1 0.000064116 -0.000000743 -0.000013555 21 6 0.000681061 -0.000012133 0.000198319 22 1 0.000082872 0.000005748 0.000034293 23 1 0.000064068 0.000000751 -0.000013505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001858269 RMS 0.000320201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000099 at pt 45 Maximum DWI gradient std dev = 0.014416606 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28008 NET REACTION COORDINATE UP TO THIS POINT = 6.15362 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357086 1.152643 -0.151692 2 8 0 -2.010287 -0.000133 0.249319 3 6 0 -1.356882 -1.152774 -0.151743 4 6 0 -0.066881 -0.767537 -0.848214 5 6 0 -0.066980 0.767664 -0.848103 6 1 0 -0.066140 -1.185729 -1.844570 7 1 0 -0.066192 1.186011 -1.844392 8 8 0 -1.792260 -2.236131 0.074919 9 8 0 -1.792685 2.235912 0.074967 10 6 0 2.389705 0.659948 -0.682527 11 6 0 1.162749 1.293504 -0.057363 12 6 0 1.162979 -1.293359 -0.057666 13 6 0 2.389814 -0.659436 -0.682698 14 1 0 3.183823 1.263017 -1.074062 15 1 0 1.182956 2.372681 -0.087471 16 1 0 1.183373 -2.372524 -0.088036 17 1 0 3.184033 -1.262271 -1.074388 18 6 0 1.063835 0.779084 1.404259 19 1 0 0.171784 1.169521 1.878568 20 1 0 1.912798 1.154424 1.959019 21 6 0 1.064045 -0.779310 1.404084 22 1 0 0.172141 -1.170101 1.878376 23 1 0 1.913159 -1.154547 1.958681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.384331 0.000000 3 C 2.305417 1.384330 0.000000 4 C 2.415960 2.360152 1.515777 0.000000 5 C 1.515773 2.360146 2.415956 1.535201 0.000000 6 H 3.162335 3.093496 2.129029 1.080560 2.192873 7 H 2.129027 3.093553 3.162413 2.192880 1.080559 8 O 3.424108 2.253361 1.189366 2.446604 3.584877 9 O 1.189366 2.253363 3.424107 3.584880 2.446603 10 C 3.816146 4.545764 4.195784 2.846046 2.464613 11 C 2.525531 3.440306 3.513079 2.526920 1.553709 12 C 3.513188 3.440391 2.525532 1.553708 2.526936 13 C 4.195814 4.545792 3.816153 2.464636 2.846016 14 H 4.634954 5.506874 5.225391 3.839431 3.296081 15 H 2.818586 3.992552 4.345542 3.464360 2.171861 16 H 4.345662 3.992682 2.818642 2.171862 3.464371 17 H 5.225412 5.506918 4.634994 3.296112 3.839392 18 C 2.901963 3.375099 3.465990 2.957058 2.520319 19 H 2.541590 2.963777 3.442678 3.353282 2.766448 20 H 3.891945 4.432456 4.524299 3.936194 3.456738 21 C 3.466230 3.375220 2.901889 2.520313 2.957142 22 H 3.443087 2.964059 2.541574 2.766493 3.353476 23 H 4.524522 4.432609 3.891922 3.456732 3.936227 6 7 8 9 10 6 H 0.000000 7 H 2.371740 0.000000 8 O 2.786982 4.286504 0.000000 9 O 4.286398 2.786935 4.472042 0.000000 10 C 3.284516 2.767328 5.142939 4.533193 0.000000 11 C 3.294067 2.171480 4.605203 3.104872 1.515798 12 C 2.171485 3.294014 3.104808 4.605354 2.389710 13 C 2.767425 3.284383 4.533176 5.142994 1.319385 14 H 4.141534 3.340949 6.190766 5.199271 1.071268 15 H 4.160520 2.460758 5.488116 2.983208 2.178024 16 H 2.460727 4.160453 2.983211 5.488275 3.317310 17 H 3.341058 4.141371 5.199307 6.190801 2.116469 18 C 3.961342 3.463566 4.360727 3.471177 2.475238 19 H 4.411981 3.730595 4.325399 2.872160 3.426083 20 H 4.884650 4.287579 5.364061 4.295331 2.729416 21 C 3.463560 3.961379 3.470948 4.361079 2.860557 22 H 3.730597 4.412151 2.871890 4.325939 3.850311 23 H 4.287578 4.884610 4.295173 5.364407 3.239672 11 12 13 14 15 11 C 0.000000 12 C 2.586863 0.000000 13 C 2.389709 1.515799 0.000000 14 H 2.262597 3.413492 2.116469 0.000000 15 H 1.079785 3.666215 3.317308 2.491623 0.000000 16 H 3.666215 1.079785 2.178025 4.265115 4.745205 17 H 3.413490 2.262598 1.071268 2.525288 4.265113 18 C 1.552660 2.538124 2.860586 3.297062 2.186093 19 H 2.178352 3.285916 3.850302 4.218904 2.517017 20 H 2.155856 3.258970 3.239800 3.290422 2.490971 21 C 2.538135 1.552658 2.475216 3.847826 3.489115 22 H 3.285992 2.178351 3.426070 4.869002 4.175836 23 H 3.258912 2.155851 2.729326 4.081266 4.142617 16 17 18 19 20 16 H 0.000000 17 H 2.491624 0.000000 18 C 3.489107 3.847865 0.000000 19 H 4.175754 4.869005 1.083127 0.000000 20 H 4.142687 4.081423 1.081377 1.742937 0.000000 21 C 2.186091 3.297033 1.558393 2.195269 2.183498 22 H 2.516980 4.218863 2.195273 2.339621 2.905134 23 H 2.491006 3.290325 2.183498 2.905184 2.308971 21 22 23 21 C 0.000000 22 H 1.083126 0.000000 23 H 1.081377 1.742938 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2783743 0.9346292 0.6891306 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 839.2462004982 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_irc.chk" B after Tr= 0.000591 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -605.718629632 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 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= 2.23D-02 5.95D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.05D-04 2.49D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.35D-06 5.58D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.92D-08 2.48D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.81D-10 2.01D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.64D-12 1.35D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-14 1.01D-08. 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 6 -0.000214598 0.000006193 -0.000007108 2 8 -0.000641816 -0.000000077 -0.001252312 3 6 -0.000214600 -0.000006301 -0.000007328 4 6 0.000000730 0.000018972 0.000246254 5 6 0.000000711 -0.000019015 0.000246281 6 1 -0.000000267 0.000006521 0.000019439 7 1 -0.000000288 -0.000006522 0.000019435 8 8 0.000028476 0.000038295 0.000277151 9 8 0.000028621 -0.000038490 0.000277694 10 6 -0.000015771 0.000005971 -0.000126817 11 6 0.000093140 0.000006419 0.000106253 12 6 0.000093017 -0.000006339 0.000106472 13 6 -0.000015813 -0.000006107 -0.000126655 14 1 -0.000014592 -0.000003360 -0.000019581 15 1 0.000008206 0.000000546 0.000008240 16 1 0.000008189 -0.000000541 0.000008280 17 1 -0.000014593 0.000003330 -0.000019557 18 6 0.000355696 0.000009227 0.000114289 19 1 0.000048975 -0.000005393 0.000017709 20 1 0.000031141 -0.000001519 -0.000010143 21 6 0.000355424 -0.000008788 0.000114376 22 1 0.000048899 0.000005451 0.000017719 23 1 0.000031113 0.000001527 -0.000010091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001252312 RMS 0.000198358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 63 Maximum DWI gradient std dev = 0.024135494 at pt 195 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.28011 NET REACTION COORDINATE UP TO THIS POINT = 6.43373 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.360657 1.152884 -0.153228 2 8 0 -2.027635 -0.000137 0.223716 3 6 0 -1.360455 -1.153019 -0.153288 4 6 0 -0.066271 -0.767559 -0.842383 5 6 0 -0.066371 0.767684 -0.842272 6 1 0 -0.064497 -1.183731 -1.839801 7 1 0 -0.064559 1.184010 -1.839624 8 8 0 -1.790838 -2.236452 0.082661 9 8 0 -1.791258 2.236229 0.082727 10 6 0 2.389207 0.659962 -0.685805 11 6 0 1.164832 1.293722 -0.054845 12 6 0 1.165058 -1.293573 -0.055138 13 6 0 2.389315 -0.659456 -0.685969 14 1 0 3.181470 1.262972 -1.081180 15 1 0 1.185197 2.372896 -0.084888 16 1 0 1.185607 -2.372736 -0.085434 17 1 0 3.181677 -1.262237 -1.081492 18 6 0 1.072881 0.779156 1.406991 19 1 0 0.182673 1.169796 1.884793 20 1 0 1.924256 1.154654 1.957983 21 6 0 1.073080 -0.779365 1.406820 22 1 0 0.183011 -1.170344 1.884600 23 1 0 1.924598 -1.154766 1.957661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.384343 0.000000 3 C 2.305903 1.384341 0.000000 4 C 2.416293 2.360605 1.516029 0.000000 5 C 1.516026 2.360601 2.416289 1.535242 0.000000 6 H 3.159799 3.084301 2.127152 1.080762 2.191595 7 H 2.127150 3.084355 3.159871 2.191601 1.080760 8 O 3.424660 2.253237 1.189424 2.446935 3.585264 9 O 1.189423 2.253238 3.424660 3.585268 2.446933 10 C 3.819436 4.557572 4.198862 2.844592 2.462915 11 C 2.531325 3.455939 3.517571 2.526798 1.553260 12 C 3.517671 3.456013 2.531324 1.553260 2.526812 13 C 4.198889 4.557596 3.819440 2.462935 2.844565 14 H 4.637254 5.516609 5.227531 3.837694 3.294065 15 H 2.823910 4.006097 4.349379 3.464451 2.171810 16 H 4.349488 4.006211 2.823959 2.171811 3.464461 17 H 5.227550 5.516648 4.637290 3.294093 3.837659 18 C 2.914800 3.408905 3.476908 2.957985 2.521350 19 H 2.556498 3.002229 3.454054 3.354520 2.767778 20 H 3.904852 4.467513 4.535653 3.936896 3.457423 21 C 3.477127 3.409013 2.914729 2.521344 2.958061 22 H 3.454424 3.002479 2.556477 2.767818 3.354695 23 H 4.535857 4.467648 3.904827 3.457417 3.936927 6 7 8 9 10 6 H 0.000000 7 H 2.367741 0.000000 8 O 2.790043 4.286582 0.000000 9 O 4.286484 2.789998 4.472681 0.000000 10 C 3.278960 2.761683 5.143203 4.533381 0.000000 11 C 3.291670 2.169994 4.606194 3.105754 1.516198 12 C 2.169999 3.291621 3.105693 4.606334 2.390101 13 C 2.761772 3.278839 4.533364 5.143255 1.319418 14 H 4.134993 3.334393 6.190666 5.199032 1.071271 15 H 4.158251 2.460576 5.489166 2.984302 2.178275 16 H 2.460548 4.158189 2.984302 5.489313 3.317583 17 H 3.334493 4.134844 5.199064 6.190699 2.116466 18 C 3.960835 3.463839 4.364473 3.475633 2.475221 19 H 4.412798 3.732640 4.329544 2.877694 3.425886 20 H 4.883273 4.286965 5.368274 4.300167 2.729563 21 C 3.463834 3.960867 3.475418 4.364798 2.860583 22 H 3.732641 4.412950 2.877439 4.330038 3.850235 23 H 4.286964 4.883236 4.300016 5.368594 3.239910 11 12 13 14 15 11 C 0.000000 12 C 2.587295 0.000000 13 C 2.390100 1.516199 0.000000 14 H 2.262993 3.413884 2.116466 0.000000 15 H 1.079784 3.666645 3.317582 2.491913 0.000000 16 H 3.666644 1.079783 2.178275 4.265366 4.745631 17 H 3.413883 2.262994 1.071271 2.525209 4.265365 18 C 1.552481 2.538212 2.860609 3.297153 2.185938 19 H 2.177657 3.285818 3.850227 4.218822 2.516376 20 H 2.155816 3.259272 3.240024 3.290719 2.490712 21 C 2.538223 1.552479 2.475201 3.847933 3.489199 22 H 3.285886 2.177656 3.425874 4.869049 4.175861 23 H 3.259221 2.155813 2.729483 4.081634 4.142839 16 17 18 19 20 16 H 0.000000 17 H 2.491914 0.000000 18 C 3.489192 3.847968 0.000000 19 H 4.175788 4.869051 1.083219 0.000000 20 H 4.142902 4.081774 1.081403 1.743186 0.000000 21 C 2.185936 3.297127 1.558520 2.195566 2.183738 22 H 2.516343 4.218785 2.195570 2.340141 2.905674 23 H 2.490742 3.290631 2.183738 2.905718 2.309420 21 22 23 21 C 0.000000 22 H 1.083218 0.000000 23 H 1.081403 1.743188 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2782208 0.9316548 0.6874242 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 838.7030311977 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.82D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_irc.chk" B after Tr= 0.000472 0.000000 0.000135 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -605.718714635 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 4.73D-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= 2.26D-02 5.98D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.12D-04 2.51D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.44D-06 5.52D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.99D-08 2.38D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.86D-10 2.01D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.66D-12 1.34D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 6 -0.000138187 0.000029868 0.000023605 2 8 -0.000134031 0.000000033 -0.000625411 3 6 -0.000138140 -0.000029891 0.000023385 4 6 -0.000016541 0.000018456 0.000084035 5 6 -0.000016554 -0.000018519 0.000084034 6 1 -0.000003878 0.000002505 0.000007509 7 1 -0.000003897 -0.000002511 0.000007500 8 8 0.000079716 0.000111709 0.000171579 9 8 0.000079965 -0.000112034 0.000172103 10 6 -0.000009493 0.000004250 -0.000039936 11 6 0.000026775 0.000001673 0.000034487 12 6 0.000026712 -0.000001601 0.000034702 13 6 -0.000009510 -0.000004358 -0.000039788 14 1 -0.000007880 -0.000002471 -0.000004217 15 1 0.000002475 0.000000142 0.000002233 16 1 0.000002469 -0.000000137 0.000002272 17 1 -0.000007873 0.000002441 -0.000004198 18 6 0.000106721 0.000006386 0.000036353 19 1 0.000020299 -0.000005094 0.000003421 20 1 0.000007046 -0.000001626 -0.000006807 21 6 0.000106534 -0.000005988 0.000036448 22 1 0.000020235 0.000005135 0.000003444 23 1 0.000007040 0.000001630 -0.000006752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625411 RMS 0.000092978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000059 at pt 127 Maximum DWI gradient std dev = 0.054940741 at pt 397 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27944 NET REACTION COORDINATE UP TO THIS POINT = 6.71317 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -605.603591 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00068 0.28059 3 -0.00292 0.56112 4 -0.00687 0.84167 5 -0.01246 1.12222 6 -0.01946 1.40278 7 -0.02754 1.68333 8 -0.03638 1.96388 9 -0.04568 2.24443 10 -0.05516 2.52498 11 -0.06458 2.80552 12 -0.07372 3.08607 13 -0.08236 3.36661 14 -0.09029 3.64714 15 -0.09731 3.92764 16 -0.10322 4.20810 17 -0.10783 4.48841 18 -0.11104 4.76823 19 -0.11290 5.04603 20 -0.11379 5.31824 21 -0.11429 5.59438 22 -0.11464 5.87353 23 -0.11488 6.15362 24 -0.11504 6.43373 25 -0.11512 6.71317 -------------------------------------------------------------------------- Total number of points: 24 Total number of gradient calculations: 25 Total number of Hessian calculations: 25 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.360657 1.152884 -0.153228 2 8 0 -2.027635 -0.000137 0.223716 3 6 0 -1.360455 -1.153019 -0.153288 4 6 0 -0.066271 -0.767559 -0.842383 5 6 0 -0.066371 0.767684 -0.842272 6 1 0 -0.064497 -1.183731 -1.839801 7 1 0 -0.064559 1.184010 -1.839624 8 8 0 -1.790838 -2.236452 0.082661 9 8 0 -1.791258 2.236229 0.082727 10 6 0 2.389207 0.659962 -0.685805 11 6 0 1.164832 1.293722 -0.054845 12 6 0 1.165058 -1.293573 -0.055138 13 6 0 2.389315 -0.659456 -0.685969 14 1 0 3.181470 1.262972 -1.081180 15 1 0 1.185197 2.372896 -0.084888 16 1 0 1.185607 -2.372736 -0.085434 17 1 0 3.181677 -1.262237 -1.081492 18 6 0 1.072881 0.779156 1.406991 19 1 0 0.182673 1.169796 1.884793 20 1 0 1.924256 1.154654 1.957983 21 6 0 1.073080 -0.779365 1.406820 22 1 0 0.183011 -1.170344 1.884600 23 1 0 1.924598 -1.154766 1.957661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.384343 0.000000 3 C 2.305903 1.384341 0.000000 4 C 2.416293 2.360605 1.516029 0.000000 5 C 1.516026 2.360601 2.416289 1.535242 0.000000 6 H 3.159799 3.084301 2.127152 1.080762 2.191595 7 H 2.127150 3.084355 3.159871 2.191601 1.080760 8 O 3.424660 2.253237 1.189424 2.446935 3.585264 9 O 1.189423 2.253238 3.424660 3.585268 2.446933 10 C 3.819436 4.557572 4.198862 2.844592 2.462915 11 C 2.531325 3.455939 3.517571 2.526798 1.553260 12 C 3.517671 3.456013 2.531324 1.553260 2.526812 13 C 4.198889 4.557596 3.819440 2.462935 2.844565 14 H 4.637254 5.516609 5.227531 3.837694 3.294065 15 H 2.823910 4.006097 4.349379 3.464451 2.171810 16 H 4.349488 4.006211 2.823959 2.171811 3.464461 17 H 5.227550 5.516648 4.637290 3.294093 3.837659 18 C 2.914800 3.408905 3.476908 2.957985 2.521350 19 H 2.556498 3.002229 3.454054 3.354520 2.767778 20 H 3.904852 4.467513 4.535653 3.936896 3.457423 21 C 3.477127 3.409013 2.914729 2.521344 2.958061 22 H 3.454424 3.002479 2.556477 2.767818 3.354695 23 H 4.535857 4.467648 3.904827 3.457417 3.936927 6 7 8 9 10 6 H 0.000000 7 H 2.367741 0.000000 8 O 2.790043 4.286582 0.000000 9 O 4.286484 2.789998 4.472681 0.000000 10 C 3.278960 2.761683 5.143203 4.533381 0.000000 11 C 3.291670 2.169994 4.606194 3.105754 1.516198 12 C 2.169999 3.291621 3.105693 4.606334 2.390101 13 C 2.761772 3.278839 4.533364 5.143255 1.319418 14 H 4.134993 3.334393 6.190666 5.199032 1.071271 15 H 4.158251 2.460576 5.489166 2.984302 2.178275 16 H 2.460548 4.158189 2.984302 5.489313 3.317583 17 H 3.334493 4.134844 5.199064 6.190699 2.116466 18 C 3.960835 3.463839 4.364473 3.475633 2.475221 19 H 4.412798 3.732640 4.329544 2.877694 3.425886 20 H 4.883273 4.286965 5.368274 4.300167 2.729563 21 C 3.463834 3.960867 3.475418 4.364798 2.860583 22 H 3.732641 4.412950 2.877439 4.330038 3.850235 23 H 4.286964 4.883236 4.300016 5.368594 3.239910 11 12 13 14 15 11 C 0.000000 12 C 2.587295 0.000000 13 C 2.390100 1.516199 0.000000 14 H 2.262993 3.413884 2.116466 0.000000 15 H 1.079784 3.666645 3.317582 2.491913 0.000000 16 H 3.666644 1.079783 2.178275 4.265366 4.745631 17 H 3.413883 2.262994 1.071271 2.525209 4.265365 18 C 1.552481 2.538212 2.860609 3.297153 2.185938 19 H 2.177657 3.285818 3.850227 4.218822 2.516376 20 H 2.155816 3.259272 3.240024 3.290719 2.490712 21 C 2.538223 1.552479 2.475201 3.847933 3.489199 22 H 3.285886 2.177656 3.425874 4.869049 4.175861 23 H 3.259221 2.155813 2.729483 4.081634 4.142839 16 17 18 19 20 16 H 0.000000 17 H 2.491914 0.000000 18 C 3.489192 3.847968 0.000000 19 H 4.175788 4.869051 1.083219 0.000000 20 H 4.142902 4.081774 1.081403 1.743186 0.000000 21 C 2.185936 3.297127 1.558520 2.195566 2.183738 22 H 2.516343 4.218785 2.195570 2.340141 2.905674 23 H 2.490742 3.290631 2.183738 2.905718 2.309420 21 22 23 21 C 0.000000 22 H 1.083218 0.000000 23 H 1.081403 1.743188 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2782208 0.9316548 0.6874242 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.53629 -20.47971 -20.47923 -11.35741 -11.35644 Alpha occ. eigenvalues -- -11.22236 -11.22194 -11.21117 -11.21000 -11.19225 Alpha occ. eigenvalues -- -11.19220 -11.18717 -11.18683 -1.51579 -1.44885 Alpha occ. eigenvalues -- -1.39687 -1.21010 -1.08764 -1.06674 -1.03911 Alpha occ. eigenvalues -- -0.93978 -0.87611 -0.86623 -0.83384 -0.78333 Alpha occ. eigenvalues -- -0.74275 -0.70988 -0.70666 -0.68732 -0.66281 Alpha occ. eigenvalues -- -0.64050 -0.62300 -0.62012 -0.60336 -0.59030 Alpha occ. eigenvalues -- -0.57071 -0.56923 -0.56751 -0.53977 -0.52667 Alpha occ. eigenvalues -- -0.47804 -0.47342 -0.46674 -0.45808 -0.45573 Alpha occ. eigenvalues -- -0.42760 -0.37746 Alpha virt. eigenvalues -- 0.13864 0.16455 0.16743 0.23639 0.26425 Alpha virt. eigenvalues -- 0.28199 0.29979 0.30540 0.32355 0.32573 Alpha virt. eigenvalues -- 0.34310 0.35455 0.35628 0.36280 0.37113 Alpha virt. eigenvalues -- 0.37856 0.40177 0.41116 0.41120 0.45188 Alpha virt. eigenvalues -- 0.45920 0.48971 0.55493 0.57946 0.59687 Alpha virt. eigenvalues -- 0.64522 0.65996 0.68156 0.83500 0.88290 Alpha virt. eigenvalues -- 0.91553 0.95804 0.97042 0.97491 0.98815 Alpha virt. eigenvalues -- 0.99025 1.00231 1.01502 1.04099 1.04516 Alpha virt. eigenvalues -- 1.04896 1.06045 1.07658 1.09369 1.11374 Alpha virt. eigenvalues -- 1.13377 1.16826 1.17375 1.19450 1.23316 Alpha virt. eigenvalues -- 1.23749 1.27266 1.29403 1.29652 1.30751 Alpha virt. eigenvalues -- 1.33045 1.33775 1.34091 1.37056 1.38632 Alpha virt. eigenvalues -- 1.40686 1.40760 1.41212 1.49404 1.61537 Alpha virt. eigenvalues -- 1.63729 1.68010 1.68144 1.79591 1.79976 Alpha virt. eigenvalues -- 1.82135 1.89065 1.90346 1.95234 1.97167 Alpha virt. eigenvalues -- 1.98839 2.03895 2.04412 2.07717 2.17424 Alpha virt. eigenvalues -- 2.25966 2.27315 2.44608 2.56511 2.76314 Alpha virt. eigenvalues -- 2.87927 3.42154 3.55764 3.69054 3.91399 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.445440 0.180045 -0.075522 -0.060838 0.088478 0.002589 2 O 0.180045 8.637145 0.180053 -0.099155 -0.099153 0.001301 3 C -0.075522 0.180053 4.445435 0.088482 -0.060844 -0.031160 4 C -0.060838 -0.099155 0.088482 6.226212 0.037168 0.393511 5 C 0.088478 -0.099153 -0.060844 0.037168 6.226211 -0.030696 6 H 0.002589 0.001301 -0.031160 0.393511 -0.030696 0.393192 7 H -0.031160 0.001301 0.002589 -0.030695 0.393511 -0.001539 8 O -0.001200 -0.046882 0.571696 -0.084174 0.002387 -0.000241 9 O 0.571702 -0.046882 -0.001200 0.002388 -0.084172 -0.000004 10 C 0.005038 -0.000051 -0.000473 0.004510 -0.110077 0.000998 11 C -0.056180 0.001298 0.006139 -0.045471 0.181790 0.001636 12 C 0.006138 0.001299 -0.056179 0.181780 -0.045466 -0.024336 13 C -0.000472 -0.000051 0.005038 -0.110070 0.004507 -0.003224 14 H -0.000021 0.000000 0.000002 0.000058 0.001453 -0.000003 15 H -0.000214 0.000035 -0.000083 0.003078 -0.040431 -0.000031 16 H -0.000083 0.000035 -0.000214 -0.040429 0.003077 -0.001048 17 H 0.000002 0.000000 -0.000021 0.001453 0.000058 0.000060 18 C -0.009146 0.000622 0.002224 0.004577 -0.103931 -0.000094 19 H 0.003564 -0.000209 -0.000347 0.000783 -0.002873 -0.000004 20 H -0.000094 0.000007 0.000009 -0.000262 0.004046 0.000002 21 C 0.002223 0.000621 -0.009153 -0.103927 0.004582 0.002600 22 H -0.000346 -0.000210 0.003567 -0.002873 0.000782 0.000015 23 H 0.000010 0.000007 -0.000094 0.004046 -0.000262 -0.000029 7 8 9 10 11 12 1 C -0.031160 -0.001200 0.571702 0.005038 -0.056180 0.006138 2 O 0.001301 -0.046882 -0.046882 -0.000051 0.001298 0.001299 3 C 0.002589 0.571696 -0.001200 -0.000473 0.006139 -0.056179 4 C -0.030695 -0.084174 0.002388 0.004510 -0.045471 0.181780 5 C 0.393511 0.002387 -0.084172 -0.110077 0.181790 -0.045466 6 H -0.001539 -0.000241 -0.000004 0.000998 0.001636 -0.024336 7 H 0.393194 -0.000004 -0.000241 -0.003226 -0.024337 0.001636 8 O -0.000004 8.122126 -0.000002 0.000000 -0.000017 0.002943 9 O -0.000241 -0.000002 8.122117 -0.000002 0.002941 -0.000017 10 C -0.003226 0.000000 -0.000002 5.361800 0.284264 -0.101116 11 C -0.024337 -0.000017 0.002941 0.284264 5.691599 -0.079744 12 C 0.001636 0.002943 -0.000017 -0.101116 -0.079744 5.691602 13 C 0.000998 -0.000002 0.000000 0.484654 -0.101117 0.284262 14 H 0.000060 0.000000 0.000000 0.404461 -0.027237 0.002667 15 H -0.001048 0.000000 0.002046 -0.029907 0.410175 -0.000359 16 H -0.000031 0.002046 0.000000 0.002981 -0.000359 0.410176 17 H -0.000003 0.000000 0.000000 -0.033170 0.002667 -0.027237 18 C 0.002601 0.000026 -0.001743 -0.114094 0.248272 -0.063554 19 H 0.000015 -0.000002 0.001175 0.004527 -0.043089 0.003054 20 H -0.000029 0.000000 -0.000007 -0.001542 -0.042240 0.003093 21 C -0.000094 -0.001744 0.000026 0.009046 -0.063551 0.248273 22 H -0.000004 0.001178 -0.000002 -0.000257 0.003054 -0.043088 23 H 0.000002 -0.000007 0.000000 0.001023 0.003092 -0.042241 13 14 15 16 17 18 1 C -0.000472 -0.000021 -0.000214 -0.000083 0.000002 -0.009146 2 O -0.000051 0.000000 0.000035 0.000035 0.000000 0.000622 3 C 0.005038 0.000002 -0.000083 -0.000214 -0.000021 0.002224 4 C -0.110070 0.000058 0.003078 -0.040429 0.001453 0.004577 5 C 0.004507 0.001453 -0.040431 0.003077 0.000058 -0.103931 6 H -0.003224 -0.000003 -0.000031 -0.001048 0.000060 -0.000094 7 H 0.000998 0.000060 -0.001048 -0.000031 -0.000003 0.002601 8 O -0.000002 0.000000 0.000000 0.002046 0.000000 0.000026 9 O 0.000000 0.000000 0.002046 0.000000 0.000000 -0.001743 10 C 0.484654 0.404461 -0.029907 0.002981 -0.033170 -0.114094 11 C -0.101117 -0.027237 0.410175 -0.000359 0.002667 0.248272 12 C 0.284262 0.002667 -0.000359 0.410176 -0.027237 -0.063554 13 C 5.361800 -0.033170 0.002981 -0.029907 0.404461 0.009049 14 H -0.033170 0.409576 -0.001700 -0.000031 -0.001313 0.000869 15 H 0.002981 -0.001700 0.427181 0.000005 -0.000031 -0.028632 16 H -0.029907 -0.000031 0.000005 0.427181 -0.001700 0.002576 17 H 0.404461 -0.001313 -0.000031 -0.001700 0.409576 0.000005 18 C 0.009049 0.000869 -0.028632 0.002576 0.000005 5.508805 19 H -0.000257 -0.000012 -0.001379 -0.000038 0.000001 0.387400 20 H 0.001022 0.000112 -0.001791 -0.000044 -0.000006 0.396514 21 C -0.114100 0.000005 0.002576 -0.028632 0.000869 0.224992 22 H 0.004527 0.000001 -0.000038 -0.001380 -0.000012 -0.040386 23 H -0.001543 -0.000006 -0.000044 -0.001790 0.000112 -0.038656 19 20 21 22 23 1 C 0.003564 -0.000094 0.002223 -0.000346 0.000010 2 O -0.000209 0.000007 0.000621 -0.000210 0.000007 3 C -0.000347 0.000009 -0.009153 0.003567 -0.000094 4 C 0.000783 -0.000262 -0.103927 -0.002873 0.004046 5 C -0.002873 0.004046 0.004582 0.000782 -0.000262 6 H -0.000004 0.000002 0.002600 0.000015 -0.000029 7 H 0.000015 -0.000029 -0.000094 -0.000004 0.000002 8 O -0.000002 0.000000 -0.001744 0.001178 -0.000007 9 O 0.001175 -0.000007 0.000026 -0.000002 0.000000 10 C 0.004527 -0.001542 0.009046 -0.000257 0.001023 11 C -0.043089 -0.042240 -0.063551 0.003054 0.003092 12 C 0.003054 0.003093 0.248273 -0.043088 -0.042241 13 C -0.000257 0.001022 -0.114100 0.004527 -0.001543 14 H -0.000012 0.000112 0.000005 0.000001 -0.000006 15 H -0.001379 -0.001791 0.002576 -0.000038 -0.000044 16 H -0.000038 -0.000044 -0.028632 -0.001380 -0.001790 17 H 0.000001 -0.000006 0.000869 -0.000012 0.000112 18 C 0.387400 0.396514 0.224992 -0.040386 -0.038656 19 H 0.472357 -0.020961 -0.040388 -0.002365 0.001697 20 H -0.020961 0.463859 -0.038656 0.001697 -0.004114 21 C -0.040388 -0.038656 5.508814 0.387397 0.396515 22 H -0.002365 0.001697 0.387397 0.472348 -0.020960 23 H 0.001697 -0.004114 0.396515 -0.020960 0.463860 Mulliken charges: 1 1 C 0.930050 2 O -0.711177 3 C 0.930056 4 C -0.370151 5 C -0.370147 6 H 0.296503 7 H 0.296502 8 O -0.568125 9 O -0.568121 10 C -0.169386 11 C -0.353587 12 C -0.353585 13 C -0.169385 14 H 0.244228 15 H 0.257612 16 H 0.257611 17 H 0.244228 18 C -0.388298 19 H 0.237348 20 H 0.239386 21 C -0.388298 22 H 0.237353 23 H 0.239384 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.930050 2 O -0.711177 3 C 0.930056 4 C -0.073648 5 C -0.073646 8 O -0.568125 9 O -0.568121 10 C 0.074842 11 C -0.095975 12 C -0.095974 13 C 0.074844 18 C 0.088435 21 C 0.088440 APT charges: 1 1 C -0.114098 2 O -0.513893 3 C -0.114016 4 C -0.302221 5 C -0.302221 6 H 0.583616 7 H 0.583615 8 O 0.253106 9 O 0.253165 10 C -0.934543 11 C -0.616815 12 C -0.616844 13 C -0.934536 14 H 0.795491 15 H 0.587065 16 H 0.587076 17 H 0.795496 18 C -0.993036 19 H 0.385113 20 H 0.613220 21 C -0.993096 22 H 0.385138 23 H 0.613218 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.114098 2 O -0.513893 3 C -0.114016 4 C 0.281395 5 C 0.281394 8 O 0.253106 9 O 0.253165 10 C -0.139051 11 C -0.029750 12 C -0.029768 13 C -0.139041 18 C 0.005298 21 C 0.005260 Electronic spatial extent (au): = 1810.3120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.4780 Y= 0.0005 Z= -1.9458 Tot= 5.8134 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.3776 YY= -85.8469 ZZ= -71.8237 XY= 0.0005 XZ= 2.9355 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6949 YY= -5.1642 ZZ= 8.8591 XY= 0.0005 XZ= 2.9355 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0275 YYY= 0.0064 ZZZ= -0.8876 XYY= 25.8503 XXY= -0.0047 XXZ= -11.2159 XZZ= -13.9844 YZZ= -0.0015 YYZ= -5.7865 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1191.5783 YYYY= -856.8595 ZZZZ= -363.1683 XXXY= 0.0086 XXXZ= 0.9586 YYYX= -0.0013 YYYZ= -0.0022 ZZZX= 15.1123 ZZZY= 0.0002 XXYY= -362.5788 XXZZ= -246.0410 YYZZ= -180.7148 XXYZ= -0.0008 YYXZ= 4.1721 ZZXY= -0.0026 N-N= 8.387030311977D+02 E-N=-3.094688101636D+03 KE= 6.046347327767D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 73.509 -0.002 102.472 -5.952 0.002 63.184 This type of calculation cannot be archived. The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 31 minutes 46.0 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 02 16:21:01 2015.