Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4384. 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=\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition S tates and Reactivity\Real\endo_IRC.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; -------- endo_IRC -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.45563 1.147 -0.22184 C 0.34509 0.68502 -1.08548 C 0.3452 -0.68516 -1.08551 C 1.45582 -1.14684 -0.22179 O 2.00264 0.00015 0.35181 H -0.05951 1.32505 -1.83452 H -0.05866 -1.32525 -1.8349 O 1.86853 2.24009 0.01251 O 1.86898 -2.23981 0.0126 C -1.25417 -1.3603 0.31536 C -1.2535 1.36005 0.31623 C -0.81692 0.69749 1.43403 C -0.81737 -0.69865 1.43363 H -1.09397 -2.41948 0.23777 H -1.09247 2.41913 0.23916 H -0.27229 1.22513 2.19204 H -0.27321 -1.22707 2.19142 C -2.37778 -0.77966 -0.52345 H -2.34037 -1.16797 -1.53233 H -3.30807 -1.12922 -0.08804 C -2.37769 0.78049 -0.52261 H -3.30768 1.12957 -0.08624 H -2.34088 1.16995 -1.53109 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 1.455633 1.146997 -0.221835 2 6 0 0.345089 0.685025 -1.085484 3 6 0 0.345204 -0.685156 -1.085508 4 6 0 1.455824 -1.146838 -0.221794 5 8 0 2.002640 0.000155 0.351807 6 1 0 -0.059510 1.325047 -1.834520 7 1 0 -0.058664 -1.325248 -1.834902 8 8 0 1.868531 2.240089 0.012507 9 8 0 1.868976 -2.239812 0.012598 10 6 0 -1.254166 -1.360305 0.315364 11 6 0 -1.253499 1.360051 0.316233 12 6 0 -0.816916 0.697493 1.434030 13 6 0 -0.817370 -0.698652 1.433633 14 1 0 -1.093972 -2.419480 0.237772 15 1 0 -1.092474 2.419133 0.239163 16 1 0 -0.272294 1.225126 2.192043 17 1 0 -0.273210 -1.227073 2.191421 18 6 0 -2.377784 -0.779659 -0.523454 19 1 0 -2.340368 -1.167969 -1.532329 20 1 0 -3.308069 -1.129219 -0.088043 21 6 0 -2.377690 0.780493 -0.522614 22 1 0 -3.307681 1.129573 -0.086238 23 1 0 -2.340879 1.169950 -1.531088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480749 0.000000 3 C 2.309928 1.370180 0.000000 4 C 2.293836 2.309852 1.480753 0.000000 5 O 1.394105 2.298331 2.298394 1.394137 0.000000 6 H 2.219936 1.065075 2.183055 3.317732 3.284483 7 H 3.317692 2.183081 1.065091 2.219825 3.284412 8 O 1.191742 2.438172 3.476092 3.420015 2.269452 9 O 3.419984 3.476016 2.438170 1.191733 2.269445 10 C 3.730704 2.950147 2.230752 2.770947 3.529725 11 C 2.770254 2.230685 2.950187 3.730201 3.528884 12 C 2.847530 2.774593 3.100051 3.362835 3.099578 13 C 3.363560 3.100294 2.774497 2.847581 3.100182 14 H 4.408116 3.668767 2.613461 2.886568 3.931493 15 H 2.885082 2.613123 3.668553 4.407091 3.929869 16 H 2.969620 3.378618 3.843543 3.799897 3.172120 17 H 3.801173 3.844024 3.378516 2.969781 3.173288 18 C 4.300938 3.142485 2.781996 3.862948 4.534567 19 H 4.635308 3.293165 2.764969 4.016095 4.876084 20 H 5.281280 4.199039 3.812943 4.765803 5.447254 21 C 3.862533 2.781989 3.143108 4.301271 4.534405 22 H 4.765275 3.812984 4.199447 5.281231 5.446740 23 H 4.015990 2.765527 3.294693 4.636455 4.876461 6 7 8 9 10 6 H 0.000000 7 H 2.650296 0.000000 8 O 2.822438 4.454058 0.000000 9 O 4.454114 2.822318 4.479901 0.000000 10 C 3.641473 2.460508 4.775541 3.258714 0.000000 11 C 2.460198 3.642231 3.257880 4.775046 2.720356 12 C 3.413343 3.918207 3.407632 4.226376 2.382673 13 C 3.917976 3.413441 4.227275 3.407488 1.370803 14 H 4.402953 2.562261 5.526187 2.976918 1.074028 15 H 2.562070 4.403510 2.975059 5.525151 3.783662 16 H 4.033420 4.771408 3.219263 4.619612 3.342222 17 H 4.771498 4.033230 4.621247 3.218986 2.121229 18 C 3.394566 2.719537 5.238064 4.522651 1.517658 19 H 3.392456 2.307045 5.631714 4.610230 2.151930 20 H 4.430208 3.694398 6.177340 5.295785 2.105863 21 C 2.718749 3.396193 4.521854 5.238594 2.558814 22 H 3.693957 4.431714 5.294918 6.177403 3.252338 23 H 2.306680 3.395118 4.609448 5.633145 3.315497 11 12 13 14 15 11 C 0.000000 12 C 1.370787 0.000000 13 C 2.382656 1.396145 0.000000 14 H 3.783710 3.350122 2.113727 0.000000 15 H 1.074022 2.113689 3.350078 4.838613 0.000000 16 H 2.121234 1.072191 2.138507 4.216335 2.431478 17 H 3.342231 2.138508 1.072186 2.431507 4.216316 18 C 2.558799 2.906893 2.504325 2.217353 3.530705 19 H 3.315019 3.821013 3.367004 2.500609 4.190790 20 H 3.252870 3.443751 2.950334 2.583246 4.196037 21 C 1.517682 2.504268 2.906780 3.530715 2.217482 22 H 2.105888 2.949884 3.442973 4.195387 2.583794 23 H 2.152006 3.367135 3.821298 4.191378 2.500553 16 17 18 19 20 16 H 0.000000 17 H 2.452199 0.000000 18 C 3.978213 3.464096 0.000000 19 H 4.886183 4.259454 1.081672 0.000000 20 H 4.467400 3.796828 1.084991 1.738940 0.000000 21 C 3.464066 3.978083 1.560152 2.194862 2.168284 22 H 3.796481 4.466489 2.168186 2.881939 2.258792 23 H 4.259553 4.886517 2.194917 2.337919 2.881668 21 22 23 21 C 0.000000 22 H 1.084972 0.000000 23 H 1.081689 1.738944 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2366610 0.8950520 0.6725469 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 824.7001164208 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=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) = -605.610368187 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-01 6.60D-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= 2.19D-02 5.10D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.18D-04 3.34D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.08D-06 3.54D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.37D-08 2.64D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.48D-10 3.25D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.04D-12 2.24D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.43D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.52169 -20.46631 -20.46586 -11.35040 -11.34946 Alpha occ. eigenvalues -- -11.22473 -11.22392 -11.22311 -11.22287 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19453 -1.50187 -1.43501 Alpha occ. eigenvalues -- -1.38485 -1.18289 -1.11699 -1.05030 -1.04827 Alpha occ. eigenvalues -- -0.94032 -0.88086 -0.85109 -0.83643 -0.79765 Alpha occ. eigenvalues -- -0.73422 -0.69779 -0.69369 -0.68646 -0.65461 Alpha occ. eigenvalues -- -0.65387 -0.63349 -0.61813 -0.61791 -0.60770 Alpha occ. eigenvalues -- -0.57952 -0.57133 -0.55916 -0.53481 -0.51228 Alpha occ. eigenvalues -- -0.50145 -0.48350 -0.46607 -0.45948 -0.43659 Alpha occ. eigenvalues -- -0.36230 -0.32444 Alpha virt. eigenvalues -- 0.07339 0.09471 0.18750 0.22030 0.23632 Alpha virt. eigenvalues -- 0.26850 0.27710 0.28221 0.31404 0.32338 Alpha virt. eigenvalues -- 0.32822 0.32988 0.36296 0.36593 0.36868 Alpha virt. eigenvalues -- 0.38870 0.41149 0.41335 0.42257 0.45866 Alpha virt. eigenvalues -- 0.47902 0.48365 0.56227 0.57576 0.64967 Alpha virt. eigenvalues -- 0.66602 0.68662 0.70561 0.84618 0.86099 Alpha virt. eigenvalues -- 0.87238 0.92483 0.93682 0.94052 0.96625 Alpha virt. eigenvalues -- 0.96728 0.99866 1.00622 1.02603 1.03192 Alpha virt. eigenvalues -- 1.05230 1.09012 1.09030 1.10977 1.13456 Alpha virt. eigenvalues -- 1.15772 1.16328 1.17333 1.20260 1.23271 Alpha virt. eigenvalues -- 1.27397 1.27415 1.27707 1.29190 1.30510 Alpha virt. eigenvalues -- 1.31568 1.34021 1.35602 1.36655 1.38069 Alpha virt. eigenvalues -- 1.39622 1.41430 1.45460 1.49114 1.52614 Alpha virt. eigenvalues -- 1.59569 1.62063 1.69688 1.73426 1.77580 Alpha virt. eigenvalues -- 1.83153 1.87397 1.91084 1.91431 1.94427 Alpha virt. eigenvalues -- 1.94515 1.99513 2.03823 2.04685 2.09437 Alpha virt. eigenvalues -- 2.14144 2.16334 2.42476 2.46514 2.52194 Alpha virt. eigenvalues -- 2.61857 3.24376 3.57058 3.76552 3.94611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.384239 0.140749 -0.071486 -0.082758 0.189916 -0.022219 2 C 0.140749 6.011670 0.177506 -0.071517 -0.106643 0.388050 3 C -0.071486 0.177506 6.011492 0.140741 -0.106672 -0.024391 4 C -0.082758 -0.071517 0.140741 4.384311 0.189949 0.002092 5 O 0.189916 -0.106643 -0.106672 0.189949 8.630484 0.001387 6 H -0.022219 0.388050 -0.024391 0.002092 0.001387 0.374417 7 H 0.002091 -0.024397 0.388048 -0.022230 0.001387 -0.000082 8 O 0.576638 -0.083340 0.003747 -0.001265 -0.045233 -0.000966 9 O -0.001264 0.003746 -0.083327 0.576644 -0.045235 -0.000002 10 C 0.001844 -0.020871 0.047524 -0.016323 -0.000996 0.000755 11 C -0.016364 0.047490 -0.020867 0.001846 -0.001003 -0.009075 12 C -0.021899 -0.016673 -0.030437 0.002642 0.002783 0.000215 13 C 0.002647 -0.030418 -0.016670 -0.021891 0.002766 0.000050 14 H -0.000045 0.000593 -0.011952 0.001453 0.000036 -0.000008 15 H 0.001458 -0.011978 0.000594 -0.000045 0.000036 -0.000103 16 H 0.000660 0.000986 -0.000164 0.000058 -0.000208 -0.000006 17 H 0.000058 -0.000164 0.000984 0.000661 -0.000208 0.000000 18 C -0.000004 -0.005447 -0.031976 0.000391 -0.000012 -0.000226 19 H 0.000000 0.001100 -0.003362 0.000055 0.000000 -0.000146 20 H 0.000002 0.000032 0.001585 -0.000021 0.000000 0.000008 21 C 0.000390 -0.031976 -0.005426 -0.000004 -0.000012 -0.001202 22 H -0.000021 0.001585 0.000032 0.000002 0.000000 0.000019 23 H 0.000055 -0.003354 0.001096 0.000000 0.000000 0.002419 7 8 9 10 11 12 1 C 0.002091 0.576638 -0.001264 0.001844 -0.016364 -0.021899 2 C -0.024397 -0.083340 0.003746 -0.020871 0.047490 -0.016673 3 C 0.388048 0.003747 -0.083327 0.047524 -0.020867 -0.030437 4 C -0.022230 -0.001265 0.576644 -0.016323 0.001846 0.002642 5 O 0.001387 -0.045233 -0.045235 -0.000996 -0.001003 0.002783 6 H -0.000082 -0.000966 -0.000002 0.000755 -0.009075 0.000215 7 H 0.374434 -0.000002 -0.000965 -0.009064 0.000754 0.000050 8 O -0.000002 8.142113 -0.000001 0.000004 -0.001876 -0.001949 9 O -0.000965 -0.000001 8.142050 -0.001868 0.000004 0.000120 10 C -0.009064 0.000004 -0.001868 5.483338 -0.041171 -0.108408 11 C 0.000754 -0.001876 0.000004 -0.041171 5.483587 0.439778 12 C 0.000050 -0.001949 0.000120 -0.108408 0.439778 5.309005 13 C 0.000213 0.000119 -0.001948 0.439789 -0.108416 0.407367 14 H -0.000102 0.000000 0.002099 0.395538 0.000054 0.003347 15 H -0.000008 0.002115 0.000000 0.000054 0.395508 -0.037541 16 H 0.000000 0.000295 0.000000 0.002503 -0.035672 0.401366 17 H -0.000006 0.000000 0.000296 -0.035676 0.002504 -0.032205 18 C -0.001205 0.000000 0.000014 0.266960 -0.062011 0.010145 19 H 0.002416 0.000000 0.000001 -0.046044 0.002999 -0.000346 20 H 0.000019 0.000000 0.000000 -0.051842 0.003448 0.000041 21 C -0.000225 0.000014 0.000000 -0.062010 0.266977 -0.103346 22 H 0.000008 0.000000 0.000000 0.003448 -0.051845 -0.001003 23 H -0.000145 0.000001 0.000000 0.003000 -0.046033 0.003982 13 14 15 16 17 18 1 C 0.002647 -0.000045 0.001458 0.000660 0.000058 -0.000004 2 C -0.030418 0.000593 -0.011978 0.000986 -0.000164 -0.005447 3 C -0.016670 -0.011952 0.000594 -0.000164 0.000984 -0.031976 4 C -0.021891 0.001453 -0.000045 0.000058 0.000661 0.000391 5 O 0.002766 0.000036 0.000036 -0.000208 -0.000208 -0.000012 6 H 0.000050 -0.000008 -0.000103 -0.000006 0.000000 -0.000226 7 H 0.000213 -0.000102 -0.000008 0.000000 -0.000006 -0.001205 8 O 0.000119 0.000000 0.002115 0.000295 0.000000 0.000000 9 O -0.001948 0.002099 0.000000 0.000000 0.000296 0.000014 10 C 0.439789 0.395538 0.000054 0.002503 -0.035676 0.266960 11 C -0.108416 0.000054 0.395508 -0.035672 0.002504 -0.062011 12 C 0.407367 0.003347 -0.037541 0.401366 -0.032205 0.010145 13 C 5.308989 -0.037537 0.003349 -0.032206 0.401366 -0.103319 14 H -0.037537 0.412489 0.000001 -0.000031 -0.001859 -0.031470 15 H 0.003349 0.000001 0.412447 -0.001859 -0.000031 0.002133 16 H -0.032206 -0.000031 -0.001859 0.395672 -0.001394 0.000025 17 H 0.401366 -0.001859 -0.000031 -0.001394 0.395683 0.001771 18 C -0.103319 -0.031470 0.002133 0.000025 0.001771 5.441453 19 H 0.003982 -0.000993 -0.000045 0.000001 -0.000021 0.387067 20 H -0.000997 -0.001021 -0.000017 -0.000005 -0.000041 0.396790 21 C 0.010143 0.002134 -0.031444 0.001770 0.000025 0.231170 22 H 0.000044 -0.000017 -0.001021 -0.000041 -0.000005 -0.042557 23 H -0.000346 -0.000045 -0.000994 -0.000021 0.000001 -0.037077 19 20 21 22 23 1 C 0.000000 0.000002 0.000390 -0.000021 0.000055 2 C 0.001100 0.000032 -0.031976 0.001585 -0.003354 3 C -0.003362 0.001585 -0.005426 0.000032 0.001096 4 C 0.000055 -0.000021 -0.000004 0.000002 0.000000 5 O 0.000000 0.000000 -0.000012 0.000000 0.000000 6 H -0.000146 0.000008 -0.001202 0.000019 0.002419 7 H 0.002416 0.000019 -0.000225 0.000008 -0.000145 8 O 0.000000 0.000000 0.000014 0.000000 0.000001 9 O 0.000001 0.000000 0.000000 0.000000 0.000000 10 C -0.046044 -0.051842 -0.062010 0.003448 0.003000 11 C 0.002999 0.003448 0.266977 -0.051845 -0.046033 12 C -0.000346 0.000041 -0.103346 -0.001003 0.003982 13 C 0.003982 -0.000997 0.010143 0.000044 -0.000346 14 H -0.000993 -0.001021 0.002134 -0.000017 -0.000045 15 H -0.000045 -0.000017 -0.031444 -0.001021 -0.000994 16 H 0.000001 -0.000005 0.001770 -0.000041 -0.000021 17 H -0.000021 -0.000041 0.000025 -0.000005 0.000001 18 C 0.387067 0.396790 0.231170 -0.042557 -0.037077 19 H 0.495965 -0.026087 -0.037089 0.002064 -0.004340 20 H -0.026087 0.473338 -0.042537 -0.005568 0.002060 21 C -0.037089 -0.042537 5.441390 0.396789 0.387078 22 H 0.002064 -0.005568 0.396789 0.473340 -0.026081 23 H -0.004340 0.002060 0.387078 -0.026081 0.495922 Mulliken charges: 1 1 C 0.915315 2 C -0.366730 3 C -0.366620 4 C 0.915211 5 O -0.712524 6 H 0.289014 7 H 0.289010 8 O -0.590414 9 O -0.590363 10 C -0.250486 11 C -0.250617 12 C -0.227036 13 C -0.227075 14 H 0.267336 15 H 0.267389 16 H 0.268269 17 H 0.268260 18 C -0.422615 19 H 0.222824 20 H 0.250813 21 C -0.422610 22 H 0.250828 23 H 0.222822 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.915315 2 C -0.077717 3 C -0.077610 4 C 0.915211 5 O -0.712524 8 O -0.590414 9 O -0.590363 10 C 0.016850 11 C 0.016772 12 C 0.041233 13 C 0.041185 18 C 0.051022 21 C 0.051040 APT charges: 1 1 C -0.145767 2 C -0.508311 3 C -0.508539 4 C -0.145856 5 O -0.531581 6 H 0.605428 7 H 0.605611 8 O 0.252363 9 O 0.252483 10 C -0.356254 11 C -0.355905 12 C -0.499113 13 C -0.499288 14 H 0.566080 15 H 0.565831 16 H 0.553374 17 H 0.553473 18 C -1.287304 19 H 0.452920 20 H 0.632446 21 C -1.287567 22 H 0.632324 23 H 0.453152 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.145767 2 C 0.097117 3 C 0.097072 4 C -0.145856 5 O -0.531581 8 O 0.252363 9 O 0.252483 10 C 0.209826 11 C 0.209926 12 C 0.054261 13 C 0.054185 18 C -0.201938 21 C -0.202092 Electronic spatial extent (au): = 1863.5040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3214 Y= -0.0012 Z= -2.2649 Tot= 6.7149 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1148 YY= -85.0857 ZZ= -71.4849 XY= 0.0004 XZ= -0.4981 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5530 YY= -4.5239 ZZ= 9.0769 XY= 0.0004 XZ= -0.4981 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1299 YYY= -0.0138 ZZZ= 0.4058 XYY= -31.8169 XXY= 0.0024 XXZ= -12.6520 XZZ= 9.4501 YZZ= -0.0038 YYZ= -2.8811 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.6203 YYYY= -860.8712 ZZZZ= -368.3638 XXXY= 0.0152 XXXZ= -4.7202 YYYX= 0.0027 YYYZ= 0.0014 ZZZX= 24.6989 ZZZY= -0.0008 XXYY= -394.5272 XXZZ= -276.8171 YYZZ= -179.7739 XXYZ= 0.0048 YYXZ= 2.3085 ZZXY= -0.0066 N-N= 8.247001164208D+02 E-N=-3.066552021600D+03 KE= 6.044490695762D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.092 0.007 118.999 -0.675 -0.002 88.445 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007175 0.000014549 0.000007727 2 6 -0.000043326 0.000054891 0.000016874 3 6 -0.000008737 -0.000052478 -0.000006166 4 6 0.000020339 -0.000009780 0.000020975 5 8 -0.000006197 -0.000010770 -0.000013030 6 1 0.000034075 0.000004267 -0.000016658 7 1 -0.000003819 0.000001957 0.000007023 8 8 -0.000001082 -0.000003571 -0.000008680 9 8 -0.000000947 -0.000003059 -0.000005936 10 6 0.000040041 0.000014649 0.000009568 11 6 0.000026174 -0.000015978 0.000000079 12 6 -0.000008423 -0.000002744 0.000009708 13 6 -0.000005060 -0.000000384 0.000000126 14 1 0.000013009 0.000003284 -0.000004845 15 1 -0.000004569 0.000001770 -0.000005317 16 1 -0.000008009 -0.000002750 0.000002956 17 1 -0.000003362 0.000000148 0.000004577 18 6 -0.000009658 -0.000007618 -0.000026287 19 1 -0.000015299 -0.000010065 -0.000001334 20 1 0.000002319 0.000018812 -0.000000331 21 6 -0.000010503 0.000006283 -0.000007694 22 1 -0.000003563 0.000000781 0.000006115 23 1 -0.000010579 -0.000002192 0.000010552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054891 RMS 0.000015577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2757 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.375713 1.147620 -0.233048 2 6 0 0.252846 0.690889 -1.083708 3 6 0 0.252953 -0.691024 -1.083734 4 6 0 1.375898 -1.147463 -0.233003 5 8 0 1.923584 0.000154 0.338888 6 1 0 -0.127030 1.323028 -1.853933 7 1 0 -0.126166 -1.323208 -1.854322 8 8 0 1.790759 2.240223 0.001022 9 8 0 1.791203 -2.239947 0.001112 10 6 0 -1.319357 -1.355242 0.289663 11 6 0 -1.318700 1.354988 0.290528 12 6 0 -0.894860 0.692560 1.425020 13 6 0 -0.895309 -0.693721 1.424625 14 1 0 -1.166833 -2.416275 0.220381 15 1 0 -1.165346 2.415930 0.221776 16 1 0 -0.361862 1.224970 2.188005 17 1 0 -0.362767 -1.226914 2.187375 18 6 0 -2.457008 -0.779520 -0.535156 19 1 0 -2.425559 -1.167440 -1.544303 20 1 0 -3.382936 -1.130601 -0.091954 21 6 0 -2.456912 0.780352 -0.534316 22 1 0 -3.382542 1.130948 -0.090153 23 1 0 -2.426061 1.169422 -1.543057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480897 0.000000 3 C 2.316219 1.381914 0.000000 4 C 2.295083 2.316136 1.480908 0.000000 5 O 1.394258 2.300492 2.300563 1.394289 0.000000 6 H 2.217266 1.066373 2.189520 3.315046 3.280774 7 H 3.314990 2.189540 1.066393 2.217152 3.280692 8 O 1.191987 2.437673 3.483354 3.421007 2.269296 9 O 3.420975 3.483272 2.437677 1.191977 2.269288 10 C 3.714962 2.923119 2.190790 2.753317 3.515137 11 C 2.752634 2.190732 2.923159 3.714459 3.514303 12 C 2.848117 2.758795 3.086362 3.360218 3.098829 13 C 3.360946 3.086607 2.758692 2.848157 3.099427 14 H 4.401305 3.656584 2.587083 2.877659 3.924774 15 H 2.876188 2.586759 3.656377 4.400286 3.923160 16 H 2.981049 3.371530 3.841004 3.809138 3.184757 17 H 3.810403 3.841475 3.371416 2.981191 3.185906 18 C 4.300568 3.131504 2.766344 3.862363 4.534472 19 H 4.639887 3.292322 2.759261 4.021316 4.881058 20 H 5.277778 4.185727 3.794278 4.760954 5.442738 21 C 3.861950 2.766337 3.132121 4.300895 4.534308 22 H 4.760429 3.794318 4.186121 5.277719 5.442219 23 H 4.021204 2.759807 3.293836 4.641023 4.881426 6 7 8 9 10 6 H 0.000000 7 H 2.646236 0.000000 8 O 2.821351 4.451398 0.000000 9 O 4.451472 2.821232 4.480170 0.000000 10 C 3.631773 2.453854 4.762720 3.246775 0.000000 11 C 2.453530 3.632527 3.245950 4.762228 2.710230 12 C 3.426162 3.925340 3.411097 4.223985 2.379648 13 C 3.925108 3.426271 4.224883 3.410946 1.380423 14 H 4.400722 2.565575 5.520728 2.971388 1.074176 15 H 2.565366 4.401277 2.969539 5.519698 3.774926 16 H 4.049941 4.784264 3.232245 4.628590 3.343351 17 H 4.784344 4.049762 4.630210 3.231961 2.129048 18 C 3.404214 2.732878 5.239261 4.524127 1.518562 19 H 3.403165 2.325421 5.637156 4.617322 2.149973 20 H 4.441372 3.708044 6.175615 5.292545 2.110558 21 C 2.732075 3.405842 4.523330 5.239788 2.556118 22 H 3.707583 4.442877 5.291677 6.175670 3.253019 23 H 2.325033 3.405820 4.616532 5.638579 3.310224 11 12 13 14 15 11 C 0.000000 12 C 1.380407 0.000000 13 C 2.379631 1.386280 0.000000 14 H 3.774972 3.345142 2.119227 0.000000 15 H 1.074171 2.119189 3.345100 4.832206 0.000000 16 H 2.129053 1.072239 2.132766 4.216419 2.435165 17 H 3.343360 2.132765 1.072233 2.435194 4.216399 18 C 2.556095 2.906821 2.507390 2.216835 3.528773 19 H 3.309740 3.823547 3.373516 2.501618 4.188999 20 H 3.253539 3.437389 2.946042 2.581013 4.194522 21 C 1.518585 2.507331 2.906707 3.528782 2.216965 22 H 2.110582 2.945589 3.436611 4.193875 2.581557 23 H 2.150050 3.373641 3.823825 4.189582 2.501563 16 17 18 19 20 16 H 0.000000 17 H 2.451884 0.000000 18 C 3.977842 3.463839 0.000000 19 H 4.890051 4.264278 1.081596 0.000000 20 H 4.458006 3.784976 1.084910 1.739899 0.000000 21 C 3.463806 3.977708 1.559873 2.194300 2.169089 22 H 3.784621 4.457094 2.168992 2.883219 2.261550 23 H 4.264368 4.890371 2.194356 2.336862 2.882953 21 22 23 21 C 0.000000 22 H 1.084891 0.000000 23 H 1.081613 1.739904 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2393410 0.8976330 0.6737331 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 825.3621492033 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_IRC.chk" B after Tr= -0.148588 -0.000001 -0.021526 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=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) = -605.611028431 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-01 6.93D-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= 2.18D-02 5.11D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.21D-04 3.25D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.15D-06 3.53D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.47D-08 2.51D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.59D-10 3.17D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.14D-12 2.23D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.48D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 -0.000263674 0.000256350 0.000086170 2 6 -0.005604090 0.003485705 0.004872901 3 6 -0.005572475 -0.003484719 0.004847902 4 6 -0.000252526 -0.000251687 0.000101304 5 8 -0.000159832 -0.000010965 -0.000777828 6 1 0.000607225 -0.000347766 -0.000059547 7 1 0.000569958 0.000355108 -0.000035492 8 8 0.000362669 -0.000007217 -0.000061039 9 8 0.000362132 0.000001058 -0.000058575 10 6 0.005236491 0.001767722 -0.006084096 11 6 0.005218881 -0.001768258 -0.006094799 12 6 0.000474467 -0.002126221 0.001346446 13 6 0.000479428 0.002122199 0.001338049 14 1 0.000114464 0.000113714 -0.000138074 15 1 0.000096550 -0.000108561 -0.000138433 16 1 -0.000438456 -0.000025428 0.000216400 17 1 -0.000433395 0.000023021 0.000217877 18 6 -0.000321895 0.000000355 0.000002243 19 1 -0.000196703 0.000003487 -0.000001611 20 1 0.000120082 -0.000010442 0.000191408 21 6 -0.000321930 -0.000001687 0.000020746 22 1 0.000114331 0.000029883 0.000197704 23 1 -0.000191702 -0.000015653 0.000010342 ------------------------------------------------------------------- Cartesian Forces: Max 0.006094799 RMS 0.002033161 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 = 0.000007920 at pt 43 Maximum DWI gradient std dev = 0.041320985 at pt 40 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 = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 0.27564 # 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 1.374961 1.148195 -0.233014 2 6 0 0.239418 0.697911 -1.071018 3 6 0 0.239544 -0.698019 -1.071061 4 6 0 1.375153 -1.148043 -0.232958 5 8 0 1.923322 0.000141 0.337449 6 1 0 -0.113185 1.320118 -1.863329 7 1 0 -0.112732 -1.320248 -1.863486 8 8 0 1.791546 2.240345 0.001017 9 8 0 1.791984 -2.240084 0.001113 10 6 0 -1.306305 -1.350588 0.275002 11 6 0 -1.305685 1.350337 0.275855 12 6 0 -0.893890 0.687409 1.427948 13 6 0 -0.894309 -0.688566 1.427547 14 1 0 -1.163589 -2.413816 0.215997 15 1 0 -1.162354 2.413516 0.217433 16 1 0 -0.373818 1.225129 2.196043 17 1 0 -0.374633 -1.227055 2.195370 18 6 0 -2.457884 -0.779441 -0.535223 19 1 0 -2.431509 -1.166815 -1.544665 20 1 0 -3.380002 -1.131847 -0.085534 21 6 0 -2.457792 0.780267 -0.534358 22 1 0 -3.379599 1.132292 -0.083732 23 1 0 -2.431948 1.168740 -1.543389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481372 0.000000 3 C 2.323790 1.395930 0.000000 4 C 2.296238 2.323743 1.481400 0.000000 5 O 1.394330 2.303518 2.303571 1.394339 0.000000 6 H 2.214059 1.067346 2.196584 3.311355 3.276144 7 H 3.311326 2.196584 1.067335 2.214064 3.276135 8 O 1.192101 2.436690 3.491711 3.421885 2.269155 9 O 3.421864 3.491667 2.436717 1.192095 2.269136 10 C 3.700160 2.897823 2.151135 2.736652 3.501265 11 C 2.735996 2.151063 2.897876 3.699688 3.500473 12 C 2.849351 2.743962 3.073944 3.357983 3.098098 13 C 3.358681 3.074163 2.743858 2.849360 3.098657 14 H 4.397018 3.647969 2.563056 2.872099 3.920581 15 H 2.870872 2.562883 3.647901 4.396191 3.919206 16 H 2.994072 3.365665 3.840401 3.819802 3.198721 17 H 3.820987 3.840813 3.365511 2.994122 3.199762 18 C 4.300908 3.121712 2.751340 3.862564 4.534785 19 H 4.644234 3.291716 2.752925 4.026364 4.885560 20 H 5.275416 4.173655 3.776319 4.757467 5.439261 21 C 3.862146 2.751314 3.122340 4.301243 4.534623 22 H 4.756929 3.776335 4.174093 5.275401 5.438762 23 H 4.026171 2.753363 3.293137 4.645291 4.885852 6 7 8 9 10 6 H 0.000000 7 H 2.640365 0.000000 8 O 2.819681 4.447523 0.000000 9 O 4.447566 2.819711 4.480428 0.000000 10 C 3.623349 2.449219 4.750425 3.235060 0.000000 11 C 2.449302 3.623803 3.234268 4.749965 2.700925 12 C 3.441267 3.933756 3.414572 4.221373 2.377562 13 C 3.933806 3.441045 4.222241 3.414395 1.391536 14 H 4.401045 2.573799 5.517268 2.968463 1.074385 15 H 2.574071 4.401468 2.966875 5.516421 3.767295 16 H 4.068839 4.798634 3.246167 4.638547 3.345780 17 H 4.798904 4.068365 4.640084 3.245800 2.138010 18 C 3.416084 2.748908 5.240641 4.525761 1.519476 19 H 3.414822 2.345617 5.641991 4.623768 2.147335 20 H 4.454748 3.724469 6.174469 5.290098 2.116141 21 C 2.748597 3.417317 4.524967 5.241169 2.553729 22 H 3.724474 4.455884 5.289206 6.174576 3.254524 23 H 2.345621 3.417058 4.622923 5.643329 3.304637 11 12 13 14 15 11 C 0.000000 12 C 1.391534 0.000000 13 C 2.377551 1.375975 0.000000 14 H 3.767310 3.340533 2.125289 0.000000 15 H 1.074386 2.125291 3.340529 4.827332 0.000000 16 H 2.138030 1.072188 2.126904 4.217373 2.439047 17 H 3.345796 2.126908 1.072188 2.439011 4.217404 18 C 2.553697 2.907193 2.511074 2.216012 3.527019 19 H 3.304214 3.826075 3.380200 2.502511 4.187423 20 H 3.254939 3.432357 2.943566 2.578149 4.192773 21 C 1.519466 2.510987 2.907064 3.527061 2.216044 22 H 2.116120 2.943101 3.431640 4.192304 2.578451 23 H 2.147346 3.380258 3.826274 4.187944 2.502364 16 17 18 19 20 16 H 0.000000 17 H 2.452184 0.000000 18 C 3.977618 3.463587 0.000000 19 H 4.893708 4.268751 1.081539 0.000000 20 H 4.449502 3.774100 1.084764 1.740668 0.000000 21 C 3.463515 3.977476 1.559709 2.193750 2.169814 22 H 3.773686 4.448668 2.169822 2.884283 2.264139 23 H 4.268773 4.893945 2.193737 2.335555 2.883894 21 22 23 21 C 0.000000 22 H 1.084764 0.000000 23 H 1.081537 1.740681 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2415845 0.8998909 0.6747508 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 825.8916066319 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.98D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_IRC.chk" B after Tr= 0.000036 0.000002 0.000020 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=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) = -605.613204156 A.U. after 13 cycles NFock= 13 Conv=0.92D-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= 1.28D-01 7.05D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.16D-02 5.05D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.23D-04 3.27D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.24D-06 3.55D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.55D-08 2.41D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.70D-10 3.01D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.25D-12 2.23D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 471 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000557652 0.000529950 0.000146707 2 6 -0.012202356 0.006899479 0.010967208 3 6 -0.012202000 -0.006888232 0.010970638 4 6 -0.000561788 -0.000532522 0.000148110 5 8 -0.000239996 -0.000003349 -0.001746172 6 1 0.001158327 -0.000527122 -0.000358704 7 1 0.001152740 0.000522741 -0.000365767 8 8 0.000869389 0.000050731 -0.000037986 9 8 0.000864338 -0.000054797 -0.000036649 10 6 0.011594141 0.004010438 -0.013267925 11 6 0.011578216 -0.004004555 -0.013272449 12 6 0.000992028 -0.004348339 0.002726320 13 6 0.001002073 0.004349553 0.002726300 14 1 0.000203134 0.000227335 -0.000302187 15 1 0.000200019 -0.000228302 -0.000301516 16 1 -0.000954560 -0.000012260 0.000547439 17 1 -0.000952156 0.000012879 0.000547077 18 6 -0.000778248 0.000062164 0.000025491 19 1 -0.000427152 0.000050434 -0.000024705 20 1 0.000233509 -0.000099978 0.000453619 21 6 -0.000779040 -0.000065107 0.000026644 22 1 0.000233596 0.000099485 0.000453076 23 1 -0.000426560 -0.000050626 -0.000024569 ------------------------------------------------------------------- Cartesian Forces: Max 0.013272449 RMS 0.004431770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005757 at pt 69 Maximum DWI gradient std dev = 0.018274639 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 = 0.27560 NET REACTION COORDINATE UP TO THIS POINT = 0.55124 # 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 1.374356 1.148736 -0.232895 2 6 0 0.225954 0.705240 -1.058476 3 6 0 0.226076 -0.705344 -1.058524 4 6 0 1.374544 -1.148587 -0.232837 5 8 0 1.923170 0.000139 0.335984 6 1 0 -0.099300 1.316357 -1.872099 7 1 0 -0.098861 -1.316473 -1.872267 8 8 0 1.792288 2.240420 0.001019 9 8 0 1.792723 -2.240162 0.001116 10 6 0 -1.293386 -1.346101 0.260217 11 6 0 -1.292783 1.345855 0.261065 12 6 0 -0.892800 0.682497 1.430928 13 6 0 -0.893210 -0.683653 1.430529 14 1 0 -1.161216 -2.411503 0.212008 15 1 0 -1.160010 2.411208 0.213449 16 1 0 -0.386218 1.225559 2.204155 17 1 0 -0.387010 -1.227475 2.203474 18 6 0 -2.458787 -0.779361 -0.535191 19 1 0 -2.437167 -1.166006 -1.545012 20 1 0 -3.377179 -1.133316 -0.079468 21 6 0 -2.458696 0.780184 -0.534326 22 1 0 -3.376775 1.133753 -0.077672 23 1 0 -2.437601 1.167930 -1.543733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482262 0.000000 3 C 2.331914 1.410584 0.000000 4 C 2.297323 2.331869 1.482296 0.000000 5 O 1.394308 2.306995 2.307051 1.394316 0.000000 6 H 2.210599 1.068286 2.203417 3.306862 3.270847 7 H 3.306837 2.203426 1.068289 2.210620 3.270848 8 O 1.192123 2.435715 3.500454 3.422655 2.268963 9 O 3.422634 3.500413 2.435751 1.192117 2.268942 10 C 3.685678 2.873212 2.111496 2.720288 3.487741 11 C 2.719648 2.111431 2.873267 3.685215 3.486964 12 C 2.850558 2.729333 3.061921 3.355865 3.097451 13 C 3.356558 3.062139 2.729223 2.850554 3.097998 14 H 4.393446 3.640392 2.539648 2.867565 3.917247 15 H 2.866369 2.539492 3.640336 4.392638 3.915899 16 H 3.007447 3.360097 3.840360 3.830898 3.213252 17 H 3.832060 3.840759 3.359930 3.007475 3.214263 18 C 4.301387 3.112186 2.736393 3.862923 4.535208 19 H 4.648375 3.290971 2.746224 4.031284 4.889844 20 H 5.273366 4.161888 3.758345 4.754222 5.436085 21 C 3.862510 2.736366 3.112809 4.301719 4.535048 22 H 4.753690 3.758359 4.162317 5.273347 5.435587 23 H 4.031089 2.746649 3.292378 4.649424 4.890132 6 7 8 9 10 6 H 0.000000 7 H 2.632830 0.000000 8 O 2.817901 4.442650 0.000000 9 O 4.442691 2.817952 4.480582 0.000000 10 C 3.614041 2.444434 4.738323 3.223437 0.000000 11 C 2.444516 3.614491 3.222659 4.737872 2.691956 12 C 3.455633 3.941741 3.417815 4.218807 2.376183 13 C 3.941786 3.455418 4.219668 3.417627 1.403071 14 H 4.400921 2.583000 5.514353 2.966410 1.074651 15 H 2.583276 4.401347 2.964854 5.513525 3.759966 16 H 4.087348 4.812662 3.260313 4.648912 3.348923 17 H 4.812915 4.086883 4.650424 3.259931 2.147519 18 C 3.427322 2.765051 5.241969 4.527350 1.520535 19 H 3.425600 2.365885 5.646436 4.629934 2.144649 20 H 4.467540 3.740995 6.173489 5.287673 2.121993 21 C 2.764755 3.428539 4.526560 5.242495 2.551536 22 H 3.741010 4.468658 5.286787 6.173590 3.256433 23 H 2.365905 3.427812 4.629087 5.647767 3.299062 11 12 13 14 15 11 C 0.000000 12 C 1.403071 0.000000 13 C 2.376175 1.366151 0.000000 14 H 3.759981 3.336263 2.131217 0.000000 15 H 1.074650 2.131219 3.336259 4.822711 0.000000 16 H 2.147541 1.072111 2.121468 4.218707 2.442832 17 H 3.348941 2.121472 1.072112 2.442797 4.218736 18 C 2.551496 2.907743 2.514806 2.214922 3.525197 19 H 3.298632 3.828609 3.386785 2.503284 4.185662 20 H 3.256833 3.427917 2.941495 2.574725 4.191096 21 C 1.520521 2.514715 2.907614 3.525243 2.214947 22 H 2.121969 2.941026 3.427204 4.190639 2.575012 23 H 2.144658 3.386836 3.828803 4.186182 2.503131 16 17 18 19 20 16 H 0.000000 17 H 2.453033 0.000000 18 C 3.977344 3.463142 0.000000 19 H 4.897165 4.272946 1.081526 0.000000 20 H 4.441292 3.763217 1.084625 1.741410 0.000000 21 C 3.463063 3.977201 1.559546 2.193081 2.170712 22 H 3.762791 4.440464 2.170722 2.885280 2.267070 23 H 4.272956 4.897391 2.193068 2.333936 2.884894 21 22 23 21 C 0.000000 22 H 1.084626 0.000000 23 H 1.081524 1.741422 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2437079 0.9020617 0.6757126 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 826.3945644083 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.02D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_IRC.chk" B after Tr= 0.000018 0.000000 0.000034 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=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) = -605.617065136 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-01 6.93D-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= 2.15D-02 4.92D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.25D-04 3.27D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.32D-06 3.44D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.62D-08 2.37D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.81D-10 2.76D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.36D-12 2.24D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.60D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.000744196 0.000777483 0.000329364 2 6 -0.019146895 0.010656227 0.017277039 3 6 -0.019154423 -0.010653042 0.017270242 4 6 -0.000751133 -0.000780169 0.000331868 5 8 -0.000163414 -0.000002991 -0.002834673 6 1 0.001739793 -0.000714967 -0.000696067 7 1 0.001740087 0.000717332 -0.000697138 8 8 0.001345049 0.000047827 -0.000031520 9 8 0.001338515 -0.000050781 -0.000031192 10 6 0.018179921 0.006237966 -0.020809199 11 6 0.018159709 -0.006232780 -0.020815539 12 6 0.001606232 -0.006353212 0.004147351 13 6 0.001616978 0.006353589 0.004150507 14 1 0.000251626 0.000322651 -0.000456836 15 1 0.000249222 -0.000322217 -0.000456449 16 1 -0.001544370 0.000032388 0.000914578 17 1 -0.001542211 -0.000031259 0.000913850 18 6 -0.001272820 0.000106599 0.000091210 19 1 -0.000672761 0.000098511 -0.000046616 20 1 0.000355456 -0.000180820 0.000702633 21 6 -0.001273695 -0.000109590 0.000090834 22 1 0.000355571 0.000179714 0.000702129 23 1 -0.000672241 -0.000098460 -0.000046375 ------------------------------------------------------------------- Cartesian Forces: Max 0.020815539 RMS 0.006933405 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 = 0.000002621 at pt 25 Maximum DWI gradient std dev = 0.009556748 at pt 23 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 = 0.27562 NET REACTION COORDINATE UP TO THIS POINT = 0.82686 # 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 1.373840 1.149245 -0.232628 2 6 0 0.212383 0.712670 -1.046007 3 6 0 0.212499 -0.712772 -1.046060 4 6 0 1.374023 -1.149097 -0.232569 5 8 0 1.923146 0.000138 0.334443 6 1 0 -0.085509 1.311885 -1.880059 7 1 0 -0.085065 -1.311982 -1.880238 8 8 0 1.793006 2.240444 0.001007 9 8 0 1.793438 -2.240187 0.001104 10 6 0 -1.280461 -1.341684 0.245389 11 6 0 -1.279871 1.341441 0.246232 12 6 0 -0.891658 0.678002 1.433823 13 6 0 -0.892060 -0.679158 1.433427 14 1 0 -1.159263 -2.409177 0.208126 15 1 0 -1.158074 2.408887 0.209570 16 1 0 -0.399280 1.226306 2.212394 17 1 0 -0.400058 -1.228213 2.211707 18 6 0 -2.459688 -0.779278 -0.535116 19 1 0 -2.442856 -1.165104 -1.545382 20 1 0 -3.374279 -1.134942 -0.073483 21 6 0 -2.459598 0.780099 -0.534251 22 1 0 -3.373873 1.135370 -0.071690 23 1 0 -2.443286 1.167029 -1.544102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483633 0.000000 3 C 2.340404 1.425442 0.000000 4 C 2.298343 2.340356 1.483673 0.000000 5 O 1.394186 2.310856 2.310918 1.394195 0.000000 6 H 2.206848 1.069318 2.209887 3.301650 3.264873 7 H 3.301614 2.209894 1.069321 2.206871 3.264870 8 O 1.192057 2.434893 3.509393 3.423317 2.268720 9 O 3.423294 3.509350 2.434936 1.192052 2.268699 10 C 3.671314 2.848974 2.071787 2.704038 3.474409 11 C 2.703411 2.071728 2.849032 3.670856 3.473643 12 C 2.851597 2.714712 3.050120 3.353873 3.096975 13 C 3.354564 3.050339 2.714597 2.851581 3.097514 14 H 4.390130 3.633207 2.516447 2.863486 3.914332 15 H 2.862311 2.516302 3.633157 4.389334 3.913001 16 H 3.021263 3.354867 3.840810 3.842524 3.228599 17 H 3.843669 3.841199 3.354691 3.021275 3.229588 18 C 4.301934 3.102721 2.721410 3.863372 4.535731 19 H 4.652602 3.290244 2.739496 4.036372 4.894232 20 H 5.271382 4.150134 3.740202 4.750987 5.433002 21 C 3.862964 2.721382 3.103340 4.302262 4.535572 22 H 4.750460 3.740214 4.150553 5.271355 5.432504 23 H 4.036177 2.739911 3.291639 4.653644 4.894516 6 7 8 9 10 6 H 0.000000 7 H 2.623867 0.000000 8 O 2.815927 4.436886 0.000000 9 O 4.436939 2.815986 4.480631 0.000000 10 C 3.603729 2.438881 4.726263 3.211828 0.000000 11 C 2.438952 3.604177 3.211062 4.725820 2.683125 12 C 3.468933 3.948876 3.420761 4.216426 2.375432 13 C 3.948919 3.468729 4.217284 3.420564 1.414649 14 H 4.399974 2.592103 5.511603 2.964769 1.074998 15 H 2.592364 4.400398 2.963232 5.510786 3.752738 16 H 4.105356 4.826103 3.274878 4.659870 3.352635 17 H 4.826342 4.104905 4.661363 3.274489 2.157404 18 C 3.437813 2.780641 5.243239 4.528892 1.521862 19 H 3.435778 2.385976 5.650806 4.636120 2.142242 20 H 4.479585 3.756945 6.172488 5.285113 2.128025 21 C 2.780340 3.439025 4.528106 5.243763 2.549542 22 H 3.756953 4.480696 5.284233 6.172583 3.258635 23 H 2.385993 3.437977 4.635272 5.652132 3.293641 11 12 13 14 15 11 C 0.000000 12 C 1.414650 0.000000 13 C 2.375426 1.357160 0.000000 14 H 3.752751 3.332360 2.136757 0.000000 15 H 1.074997 2.136758 3.332358 4.818064 0.000000 16 H 2.157427 1.072029 2.116699 4.220356 2.446543 17 H 3.352654 2.116702 1.072030 2.446509 4.220383 18 C 2.549495 2.908454 2.518460 2.213614 3.523230 19 H 3.293203 3.831308 3.393290 2.504021 4.183770 20 H 3.259023 3.423762 2.939375 2.570851 4.189320 21 C 1.521845 2.518368 2.908326 3.523277 2.213635 22 H 2.128000 2.938903 3.423051 4.188867 2.571132 23 H 2.142253 3.393336 3.831498 4.184288 2.503866 16 17 18 19 20 16 H 0.000000 17 H 2.454519 0.000000 18 C 3.976991 3.462464 0.000000 19 H 4.900605 4.277000 1.081565 0.000000 20 H 4.432983 3.751904 1.084471 1.742109 0.000000 21 C 3.462379 3.976846 1.559378 2.192369 2.171712 22 H 3.751468 4.432155 2.171721 2.886302 2.270313 23 H 4.277000 4.900822 2.192357 2.332133 2.885920 21 22 23 21 C 0.000000 22 H 1.084472 0.000000 23 H 1.081563 1.742123 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2457786 0.9041846 0.6766350 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 826.8913804208 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_IRC.chk" B after Tr= -0.000004 0.000000 0.000054 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) = -605.622572606 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-01 6.58D-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= 2.13D-02 4.67D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.26D-04 3.26D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.40D-06 3.77D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.67D-08 2.34D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.85D-10 2.83D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.40D-12 2.25D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.65D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000914363 0.000950209 0.000730407 2 6 -0.025667701 0.014045024 0.023075731 3 6 -0.025677786 -0.014043226 0.023065855 4 6 -0.000923892 -0.000953106 0.000733979 5 8 0.000118299 -0.000002860 -0.004002099 6 1 0.002212545 -0.000945933 -0.000899647 7 1 0.002213934 0.000949300 -0.000901074 8 8 0.001770783 -0.000040465 -0.000081182 9 8 0.001763192 0.000038101 -0.000081391 10 6 0.024295590 0.008255473 -0.027725974 11 6 0.024271086 -0.008249407 -0.027735008 12 6 0.002196121 -0.007631980 0.005233182 13 6 0.002206923 0.007631256 0.005238167 14 1 0.000295815 0.000421020 -0.000616513 15 1 0.000293424 -0.000420460 -0.000616299 16 1 -0.002152167 0.000108469 0.001253092 17 1 -0.002150029 -0.000107104 0.001252352 18 6 -0.001655863 0.000156581 0.000164133 19 1 -0.000913496 0.000147592 -0.000067565 20 1 0.000493515 -0.000270451 0.000942015 21 6 -0.001656779 -0.000159668 0.000163570 22 1 0.000493769 0.000269025 0.000941508 23 1 -0.000912917 -0.000147390 -0.000067238 ------------------------------------------------------------------- Cartesian Forces: Max 0.027735008 RMS 0.009227563 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 = 0.000006377 at pt 18 Maximum DWI gradient std dev = 0.006627880 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 = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 1.10249 # 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 1.373341 1.149715 -0.232160 2 6 0 0.198663 0.720033 -1.033534 3 6 0 0.198774 -0.720134 -1.033593 4 6 0 1.373518 -1.149569 -0.232099 5 8 0 1.923266 0.000137 0.332788 6 1 0 -0.072262 1.306761 -1.886865 7 1 0 -0.071808 -1.306837 -1.887055 8 8 0 1.793717 2.240411 0.000964 9 8 0 1.794146 -2.240155 0.001061 10 6 0 -1.267456 -1.337276 0.230565 11 6 0 -1.266879 1.337037 0.231403 12 6 0 -0.890489 0.674035 1.436515 13 6 0 -0.890887 -0.675191 1.436121 14 1 0 -1.157397 -2.406725 0.204096 15 1 0 -1.156222 2.406438 0.205541 16 1 0 -0.413095 1.227415 2.220695 17 1 0 -0.413860 -1.229313 2.220003 18 6 0 -2.460542 -0.779186 -0.535025 19 1 0 -2.448716 -1.164127 -1.545798 20 1 0 -3.371124 -1.136760 -0.067394 21 6 0 -2.460452 0.780005 -0.534160 22 1 0 -3.370716 1.137178 -0.065604 23 1 0 -2.449142 1.166053 -1.544515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485495 0.000000 3 C 2.349093 1.440168 0.000000 4 C 2.299284 2.349042 1.485541 0.000000 5 O 1.393957 2.315026 2.315094 1.393966 0.000000 6 H 2.202834 1.070431 2.215816 3.295768 3.258260 7 H 3.295722 2.215819 1.070436 2.202857 3.258252 8 O 1.191923 2.434324 3.518377 3.423865 2.268418 9 O 3.423841 3.518333 2.434375 1.191918 2.268396 10 C 3.656918 2.824885 2.031942 2.687757 3.461189 11 C 2.687143 2.031889 2.824944 3.656466 3.460434 12 C 2.852310 2.699909 3.038360 3.351945 3.096703 13 C 3.352637 3.038580 2.699790 2.852284 3.097235 14 H 4.386710 3.625913 2.493123 2.859413 3.911525 15 H 2.858255 2.492987 3.625869 4.385921 3.910208 16 H 3.035439 3.349879 3.841578 3.854638 3.244840 17 H 3.855771 3.841958 3.349697 3.035438 3.245810 18 C 4.302446 3.093143 2.706292 3.863802 4.536321 19 H 4.656998 3.289542 2.732890 4.041719 4.898859 20 H 5.269256 4.138174 3.721731 4.747517 5.429847 21 C 3.863400 2.706264 3.093757 4.302770 4.536163 22 H 4.746997 3.721742 4.138584 5.269222 5.429349 23 H 4.041524 2.733295 3.290927 4.658033 4.899140 6 7 8 9 10 6 H 0.000000 7 H 2.613598 0.000000 8 O 2.813801 4.430324 0.000000 9 O 4.430390 2.813866 4.480566 0.000000 10 C 3.592065 2.432040 4.714164 3.200198 0.000000 11 C 2.432095 3.592511 3.199442 4.713728 2.674314 12 C 3.480617 3.954771 3.423347 4.214297 2.375246 13 C 3.954810 3.480427 4.215153 3.423143 1.426018 14 H 4.397683 2.600225 5.508740 2.963204 1.075423 15 H 2.600466 4.398105 2.961682 5.507931 3.745450 16 H 4.122440 4.838649 3.289891 4.671480 3.356813 17 H 4.838877 4.122006 4.672956 3.289498 2.167520 18 C 3.447104 2.795076 5.244422 4.530362 1.523499 19 H 3.445163 2.405518 5.655227 4.642465 2.140285 20 H 4.490407 3.771681 6.171348 5.282251 2.134105 21 C 2.794769 3.448313 4.529580 5.244943 2.547730 22 H 3.771678 4.491514 5.281375 6.171436 3.261035 23 H 2.405527 3.447353 4.641616 5.656549 3.288457 11 12 13 14 15 11 C 0.000000 12 C 1.426020 0.000000 13 C 2.375243 1.349227 0.000000 14 H 3.745462 3.328841 2.141757 0.000000 15 H 1.075422 2.141759 3.328839 4.813164 0.000000 16 H 2.167543 1.071948 2.112759 4.222278 2.450139 17 H 3.356832 2.112762 1.071949 2.450108 4.222303 18 C 2.547674 2.909276 2.521914 2.212096 3.521063 19 H 3.288009 3.834201 3.399666 2.504732 4.181706 20 H 3.261410 3.419688 2.936866 2.566535 4.187426 21 C 1.523479 2.521819 2.909148 3.521111 2.212116 22 H 2.134078 2.936390 3.418979 4.186976 2.566812 23 H 2.140296 3.399708 3.834388 4.182223 2.504574 16 17 18 19 20 16 H 0.000000 17 H 2.456728 0.000000 18 C 3.976491 3.461459 0.000000 19 H 4.904049 4.280904 1.081656 0.000000 20 H 4.424320 3.739807 1.084296 1.742774 0.000000 21 C 3.461369 3.976344 1.559191 2.191620 2.172828 22 H 3.739362 4.423492 2.172838 2.887398 2.273939 23 H 4.280894 4.904258 2.191610 2.330181 2.887020 21 22 23 21 C 0.000000 22 H 1.084296 0.000000 23 H 1.081655 1.742788 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2478666 0.9063046 0.6775369 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 827.4033870546 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.10D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_IRC.chk" B after Tr= -0.000030 0.000000 0.000076 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=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) = -605.629506460 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 6.06D-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 4.25D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.26D-04 3.22D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.48D-06 3.87D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.70D-08 2.26D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.80D-10 2.82D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.29D-12 2.26D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.60D-14 1.15D-08. 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 -0.001154528 0.001030511 0.001360068 2 6 -0.031183251 0.016515605 0.027932071 3 6 -0.031195142 -0.016514351 0.027919588 4 6 -0.001166509 -0.001033752 0.001364600 5 8 0.000597215 -0.000002741 -0.005205611 6 1 0.002483380 -0.001183693 -0.000922132 7 1 0.002485319 0.001187716 -0.000923834 8 8 0.002139821 -0.000206869 -0.000200798 9 8 0.002131298 0.000204869 -0.000201360 10 6 0.029454307 0.009955211 -0.033310142 11 6 0.029425972 -0.009948479 -0.033321550 12 6 0.002673029 -0.008009106 0.005737812 13 6 0.002683503 0.008007590 0.005743929 14 1 0.000366706 0.000526134 -0.000792481 15 1 0.000364204 -0.000525502 -0.000792413 16 1 -0.002728734 0.000209136 0.001521705 17 1 -0.002726651 -0.000207549 0.001520991 18 6 -0.001836481 0.000215419 0.000203685 19 1 -0.001140577 0.000191090 -0.000087664 20 1 0.000652051 -0.000364163 0.001169124 21 6 -0.001837437 -0.000218747 0.000203037 22 1 0.000652430 0.000362429 0.001168608 23 1 -0.001139926 -0.000190759 -0.000087237 ------------------------------------------------------------------- Cartesian Forces: Max 0.033321550 RMS 0.011104209 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 = 0.000008156 at pt 28 Maximum DWI gradient std dev = 0.005047509 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 = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 1.37812 # 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 1.372790 1.150139 -0.231450 2 6 0 0.184787 0.727195 -1.020997 3 6 0 0.184893 -0.727296 -1.021061 4 6 0 1.372963 -1.149994 -0.231386 5 8 0 1.923545 0.000136 0.330984 6 1 0 -0.059982 1.301068 -1.892255 7 1 0 -0.059517 -1.301124 -1.892455 8 8 0 1.794435 2.240317 0.000878 9 8 0 1.794861 -2.240062 0.000974 10 6 0 -1.254333 -1.332842 0.215789 11 6 0 -1.253768 1.332605 0.216622 12 6 0 -0.889314 0.670642 1.438910 13 6 0 -0.889707 -0.671799 1.438520 14 1 0 -1.155342 -2.404065 0.199711 15 1 0 -1.154180 2.403782 0.201156 16 1 0 -0.427730 1.228910 2.228972 17 1 0 -0.428486 -1.230800 2.228276 18 6 0 -2.461304 -0.779080 -0.534939 19 1 0 -2.454845 -1.163099 -1.546259 20 1 0 -3.367571 -1.138787 -0.061056 21 6 0 -2.461215 0.779899 -0.534074 22 1 0 -3.367161 1.139196 -0.059269 23 1 0 -2.455268 1.165027 -1.544973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487823 0.000000 3 C 2.357827 1.454491 0.000000 4 C 2.300133 2.357772 1.487874 0.000000 5 O 1.393618 2.319428 2.319503 1.393628 0.000000 6 H 2.198611 1.071602 2.221081 3.289304 3.251091 7 H 3.289245 2.221081 1.071607 2.198633 3.251076 8 O 1.191742 2.434077 3.527281 3.424295 2.268051 9 O 3.424270 3.527233 2.434135 1.191737 2.268028 10 C 3.642388 2.800796 1.991947 2.671344 3.448044 11 C 2.670743 1.991899 2.800856 3.641939 3.447299 12 C 2.852567 2.684778 3.026485 3.350000 3.096653 13 C 3.350694 3.026705 2.684657 2.852531 3.097179 14 H 4.382890 3.618130 2.469427 2.854972 3.908575 15 H 2.853830 2.469298 3.618090 4.382107 3.907270 16 H 3.049877 3.345025 3.842494 3.867175 3.262015 17 H 3.868296 3.842866 3.344837 3.049866 3.262969 18 C 4.302822 3.083329 2.690976 3.864107 4.536948 19 H 4.661608 3.288886 2.726532 4.047366 4.903821 20 H 5.266805 4.125848 3.702827 4.743606 5.426486 21 C 3.863710 2.690947 3.083939 4.303141 4.536791 22 H 4.743090 3.702837 4.126248 5.266763 5.425986 23 H 4.047171 2.726928 3.290261 4.662637 4.904099 6 7 8 9 10 6 H 0.000000 7 H 2.602191 0.000000 8 O 2.811583 4.423082 0.000000 9 O 4.423161 2.811654 4.480379 0.000000 10 C 3.578799 2.423485 4.701982 3.188538 0.000000 11 C 2.423526 3.579241 3.187793 4.701551 2.665447 12 C 3.490256 3.959093 3.425541 4.212440 2.375544 13 C 3.959129 3.490080 4.213295 3.425331 1.437011 14 H 4.393648 2.606621 5.505543 2.961434 1.075908 15 H 2.606840 4.394066 2.959925 5.504743 3.737994 16 H 4.138230 4.850032 3.305354 4.683764 3.361361 17 H 4.850249 4.137814 4.685225 3.304959 2.177737 18 C 3.454804 2.807839 5.245491 4.531733 1.525459 19 H 3.453578 2.424149 5.659793 4.649062 2.138891 20 H 4.499591 3.784652 6.169966 5.278954 2.140111 21 C 2.807524 3.456010 4.530954 5.246009 2.546082 22 H 3.784637 4.500693 5.278083 6.170047 3.263536 23 H 2.424150 3.455758 4.648212 5.661110 3.283577 11 12 13 14 15 11 C 0.000000 12 C 1.437014 0.000000 13 C 2.375544 1.342441 0.000000 14 H 3.738005 3.325689 2.146149 0.000000 15 H 1.075907 2.146151 3.325689 4.807848 0.000000 16 H 2.177761 1.071877 2.109723 4.224432 2.453587 17 H 3.361381 2.109725 1.071878 2.453558 4.224456 18 C 2.546017 2.910142 2.525067 2.210390 3.518668 19 H 3.283119 3.837281 3.405868 2.505418 4.179453 20 H 3.263900 3.415507 2.933703 2.561813 4.185409 21 C 1.525437 2.524971 2.910015 3.518717 2.210408 22 H 2.140083 2.933225 3.414798 4.184963 2.562087 23 H 2.138902 3.405905 3.837465 4.179970 2.505257 16 17 18 19 20 16 H 0.000000 17 H 2.459710 0.000000 18 C 3.975757 3.460022 0.000000 19 H 4.907470 4.284603 1.081795 0.000000 20 H 4.415074 3.726624 1.084100 1.743412 0.000000 21 C 3.459927 3.975610 1.558979 2.190844 2.174070 22 H 3.726170 4.414244 2.174080 2.888602 2.277983 23 H 4.284583 4.907671 2.190835 2.328126 2.888228 21 22 23 21 C 0.000000 22 H 1.084101 0.000000 23 H 1.081793 1.743426 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2500314 0.9084584 0.6784339 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 827.9487569872 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.13D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_IRC.chk" B after Tr= -0.000059 0.000000 0.000101 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) = -605.637547785 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 5.79D-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 3.71D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.25D-04 3.16D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.54D-06 3.80D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.71D-08 2.25D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.72D-10 2.76D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.14D-12 2.27D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.49D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 471 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001518537 0.001019339 0.002169047 2 6 -0.035382055 0.017875537 0.031668940 3 6 -0.035395095 -0.017874232 0.031654285 4 6 -0.001532738 -0.001023012 0.002174351 5 8 0.001232969 -0.000002635 -0.006403000 6 1 0.002521283 -0.001394868 -0.000771409 7 1 0.002523461 0.001399346 -0.000773214 8 8 0.002450244 -0.000428872 -0.000384538 9 8 0.002440833 0.000427072 -0.000385323 10 6 0.033400814 0.011274551 -0.037278929 11 6 0.033369357 -0.011267456 -0.037292229 12 6 0.003004803 -0.007619632 0.005621496 13 6 0.003014700 0.007617753 0.005628116 14 1 0.000477139 0.000632317 -0.000984863 15 1 0.000474465 -0.000631633 -0.000984924 16 1 -0.003241927 0.000322253 0.001698798 17 1 -0.003239945 -0.000320453 0.001698137 18 6 -0.001781935 0.000277360 0.000197938 19 1 -0.001345121 0.000223346 -0.000104181 20 1 0.000827096 -0.000453612 0.001379249 21 6 -0.001782987 -0.000281112 0.000197201 22 1 0.000827577 0.000451567 0.001378703 23 1 -0.001344399 -0.000222924 -0.000103651 ------------------------------------------------------------------- Cartesian Forces: Max 0.037292229 RMS 0.012478952 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 = 0.000008435 at pt 19 Maximum DWI gradient std dev = 0.003997891 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 = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 1.65375 # 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 1.372126 1.150510 -0.230467 2 6 0 0.170775 0.734055 -1.008350 3 6 0 0.170876 -0.734155 -1.008420 4 6 0 1.372292 -1.150366 -0.230401 5 8 0 1.923998 0.000135 0.328998 6 1 0 -0.049037 1.294908 -1.896052 7 1 0 -0.048562 -1.294944 -1.896262 8 8 0 1.795169 2.240161 0.000738 9 8 0 1.795592 -2.239906 0.000834 10 6 0 -1.241086 -1.328363 0.201096 11 6 0 -1.240534 1.328129 0.201924 12 6 0 -0.888144 0.667812 1.440942 13 6 0 -0.888533 -0.668969 1.440554 14 1 0 -1.152878 -2.401156 0.194816 15 1 0 -1.151728 2.400875 0.196261 16 1 0 -0.443248 1.230796 2.237128 17 1 0 -0.443995 -1.232678 2.236429 18 6 0 -2.461936 -0.778961 -0.534869 19 1 0 -2.461308 -1.162049 -1.546753 20 1 0 -3.363511 -1.141020 -0.054364 21 6 0 -2.461847 0.779778 -0.534005 22 1 0 -3.363099 1.141419 -0.052579 23 1 0 -2.461727 1.163979 -1.545465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490564 0.000000 3 C 2.366469 1.468210 0.000000 4 C 2.300876 2.366409 1.490619 0.000000 5 O 1.393171 2.323990 2.324071 1.393183 0.000000 6 H 2.194249 1.072794 2.225612 3.282367 3.243478 7 H 3.282296 2.225608 1.072800 2.194270 3.243455 8 O 1.191538 2.434188 3.535999 3.424606 2.267613 9 O 3.424579 3.535948 2.434252 1.191532 2.267590 10 C 3.627662 2.776631 1.951832 2.654735 3.434970 11 C 2.654148 1.951789 2.776693 3.627217 3.434236 12 C 2.852266 2.669219 3.014367 3.347944 3.096829 13 C 3.348641 3.014589 2.669096 2.852221 3.097352 14 H 4.378451 3.609600 2.445198 2.849872 3.905300 15 H 2.848745 2.445075 3.609564 4.377675 3.904006 16 H 3.064482 3.340195 3.843405 3.880054 3.280143 17 H 3.881166 3.843770 3.340005 3.064461 3.281083 18 C 4.302969 3.073202 2.675435 3.864188 4.537584 19 H 4.666449 3.288304 2.720530 4.053321 4.909177 20 H 5.263874 4.113049 3.683429 4.739083 5.422817 21 C 3.863796 2.675405 3.073807 4.303284 4.537428 22 H 4.738574 3.683437 4.113440 5.263823 5.422317 23 H 4.053126 2.720918 3.289670 4.667471 4.909453 6 7 8 9 10 6 H 0.000000 7 H 2.589852 0.000000 8 O 2.809343 4.415305 0.000000 9 O 4.415398 2.809418 4.480067 0.000000 10 C 3.563785 2.412911 4.689707 3.176859 0.000000 11 C 2.412938 3.564223 3.176125 4.689283 2.656492 12 C 3.497553 3.961595 3.427337 4.210840 2.376237 13 C 3.961630 3.497390 4.211694 3.427122 1.447533 14 H 4.387605 2.610714 5.501861 2.959241 1.076431 15 H 2.610913 4.388018 2.957746 5.501067 3.730312 16 H 4.152431 4.860046 3.321260 4.696721 3.366195 17 H 4.860255 4.152032 4.698167 3.320864 2.187942 18 C 3.460612 2.818510 5.246419 4.532977 1.527731 19 H 3.460881 2.441549 5.664570 4.655964 2.138125 20 H 4.506806 3.795414 6.168257 5.275125 2.145937 21 C 2.818188 3.461814 4.532202 5.246935 2.544580 22 H 3.795387 4.507903 5.274259 6.168331 3.266054 23 H 2.441542 3.463051 4.655113 5.665884 3.279055 11 12 13 14 15 11 C 0.000000 12 C 1.447537 0.000000 13 C 2.376239 1.336781 0.000000 14 H 3.730321 3.322871 2.149933 0.000000 15 H 1.076431 2.149934 3.322873 4.802031 0.000000 16 H 2.187966 1.071818 2.107585 4.226781 2.456861 17 H 3.366217 2.107588 1.071819 2.456835 4.226804 18 C 2.544507 2.910980 2.527844 2.208526 3.516043 19 H 3.278589 3.840515 3.411855 2.506080 4.177023 20 H 3.266406 3.411049 2.929697 2.556742 4.183278 21 C 1.527706 2.527745 2.910854 3.516094 2.208542 22 H 2.145907 2.929217 3.410341 4.182836 2.557013 23 H 2.138136 3.411887 3.840696 4.177541 2.505917 16 17 18 19 20 16 H 0.000000 17 H 2.463474 0.000000 18 C 3.974694 3.458039 0.000000 19 H 4.910807 4.288007 1.081973 0.000000 20 H 4.405040 3.712102 1.083886 1.744029 0.000000 21 C 3.457938 3.974545 1.558740 2.190057 2.175435 22 H 3.711640 4.404209 2.175445 2.889939 2.282439 23 H 4.287975 4.911000 2.190050 2.326028 2.889570 21 22 23 21 C 0.000000 22 H 1.083887 0.000000 23 H 1.081971 1.744044 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2523206 0.9106742 0.6793381 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 828.5421808500 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_IRC.chk" B after Tr= -0.000092 0.000000 0.000125 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=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) = -605.646353710 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 5.60D-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 3.35D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.24D-04 3.05D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.60D-06 3.61D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.70D-08 2.24D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.66D-10 2.72D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.07D-12 2.28D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.46D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002019953 0.000932836 0.003082224 2 6 -0.038164297 0.018178191 0.034278143 3 6 -0.038177826 -0.018176311 0.034261789 4 6 -0.002036037 -0.000936990 0.003088080 5 8 0.001971113 -0.000002560 -0.007558850 6 1 0.002343301 -0.001555413 -0.000491037 7 1 0.002345464 0.001560147 -0.000492809 8 8 0.002699542 -0.000682348 -0.000616317 9 8 0.002689246 0.000680622 -0.000617222 10 6 0.036055978 0.012183981 -0.039641128 11 6 0.036022212 -0.012176789 -0.039655781 12 6 0.003193819 -0.006733400 0.004976030 13 6 0.003203053 0.006731578 0.004982665 14 1 0.000624109 0.000729805 -0.001184522 15 1 0.000621226 -0.000729088 -0.001184690 16 1 -0.003674433 0.000434460 0.001779569 17 1 -0.003672586 -0.000432461 0.001778979 18 6 -0.001502417 0.000333171 0.000155162 19 1 -0.001519143 0.000240807 -0.000113666 20 1 0.001009527 -0.000530210 0.001566354 21 6 -0.001503623 -0.000337540 0.000154311 22 1 0.001010080 0.000527860 0.001565753 23 1 -0.001518354 -0.000240348 -0.000113038 ------------------------------------------------------------------- Cartesian Forces: Max 0.039655781 RMS 0.013351853 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 = 0.000007990 at pt 29 Maximum DWI gradient std dev = 0.003340378 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 = 0.27562 NET REACTION COORDINATE UP TO THIS POINT = 1.92937 # 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 1.371291 1.150823 -0.229190 2 6 0 0.156666 0.740536 -0.995562 3 6 0 0.156762 -0.740636 -0.995638 4 6 0 1.371451 -1.150681 -0.229122 5 8 0 1.924638 0.000134 0.326801 6 1 0 -0.039722 1.288393 -1.898165 7 1 0 -0.039238 -1.288409 -1.898384 8 8 0 1.795927 2.239940 0.000537 9 8 0 1.796347 -2.239685 0.000633 10 6 0 -1.227734 -1.323840 0.186517 11 6 0 -1.227194 1.323608 0.187339 12 6 0 -0.886985 0.665501 1.442563 13 6 0 -0.887371 -0.666659 1.442178 14 1 0 -1.149839 -2.397985 0.189303 15 1 0 -1.148702 2.397708 0.190747 16 1 0 -0.459705 1.233062 2.245065 17 1 0 -0.460445 -1.234934 2.244363 18 6 0 -2.462400 -0.778830 -0.534823 19 1 0 -2.468141 -1.161010 -1.547257 20 1 0 -3.358860 -1.143440 -0.047239 21 6 0 -2.462311 0.779645 -0.533959 22 1 0 -3.358446 1.143828 -0.045457 23 1 0 -2.468556 1.162942 -1.545966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493644 0.000000 3 C 2.374897 1.481172 0.000000 4 C 2.301504 2.374834 1.493704 0.000000 5 O 1.392625 2.328640 2.328727 1.392639 0.000000 6 H 2.189831 1.073968 2.229376 3.275087 3.235552 7 H 3.275004 2.229368 1.073975 2.189851 3.235522 8 O 1.191330 2.434667 3.544441 3.424797 2.267101 9 O 3.424769 3.544387 2.434737 1.191325 2.267077 10 C 3.612713 2.752367 1.911661 2.637897 3.421993 11 C 2.637323 1.911622 2.752430 3.612272 3.421268 12 C 2.851334 2.653166 3.001908 3.345681 3.097234 13 C 3.346381 3.002130 2.653042 2.851280 3.097752 14 H 4.373245 3.600163 2.420351 2.843897 3.901575 15 H 2.842786 2.420234 3.600131 4.372474 3.900293 16 H 3.079163 3.335290 3.844173 3.893195 3.299233 17 H 3.894298 3.844532 3.335098 3.079135 3.300160 18 C 4.302808 3.062721 2.659665 3.863954 4.538202 19 H 4.671521 3.287835 2.714979 4.059563 4.914962 20 H 5.260330 4.099708 3.663511 4.733812 5.418765 21 C 3.863568 2.659633 3.063323 4.303117 4.538046 22 H 4.733309 3.663517 4.100090 5.260269 5.418264 23 H 4.059368 2.715357 3.289189 4.672535 4.915235 6 7 8 9 10 6 H 0.000000 7 H 2.576801 0.000000 8 O 2.807156 4.407151 0.000000 9 O 4.407258 2.807235 4.479626 0.000000 10 C 3.546975 2.400123 4.677354 3.165185 0.000000 11 C 2.400138 3.547409 3.164462 4.676936 2.647448 12 C 3.502330 3.962116 3.428748 4.209459 2.377233 13 C 3.962150 3.502178 4.210313 3.428528 1.457538 14 H 4.379414 2.612093 5.497592 2.956462 1.076969 15 H 2.612273 4.379821 2.954981 5.496806 3.722389 16 H 4.164829 4.868549 3.337602 4.710331 3.371236 17 H 4.868750 4.164448 4.711764 3.337208 2.198037 18 C 3.464315 2.826779 5.247183 4.534064 1.530283 19 H 3.466977 2.457455 5.669604 4.663192 2.138012 20 H 4.511808 3.803635 6.166148 5.270694 2.151484 21 C 2.826450 3.465513 4.533293 5.247696 2.543209 22 H 3.803598 4.512898 5.269833 6.166213 3.268505 23 H 2.457441 3.469136 4.662340 5.670912 3.274938 11 12 13 14 15 11 C 0.000000 12 C 1.457544 0.000000 13 C 2.377239 1.332161 0.000000 14 H 3.722398 3.320346 2.153154 0.000000 15 H 1.076969 2.153156 3.320349 4.795693 0.000000 16 H 2.198061 1.071775 2.106292 4.229296 2.459947 17 H 3.371260 2.106294 1.071776 2.459923 4.229318 18 C 2.543127 2.911714 2.530183 2.206544 3.513210 19 H 3.274462 3.843855 3.417592 2.506724 4.174452 20 H 3.268846 3.406163 2.924712 2.551394 4.181048 21 C 1.530255 2.530083 2.911589 3.513264 2.206557 22 H 2.151453 2.924230 3.405456 4.180609 2.551661 23 H 2.138023 3.417619 3.844033 4.174970 2.506558 16 17 18 19 20 16 H 0.000000 17 H 2.467996 0.000000 18 C 3.973193 3.455391 0.000000 19 H 4.913970 4.291001 1.082182 0.000000 20 H 4.394032 3.696028 1.083660 1.744633 0.000000 21 C 3.455284 3.973043 1.558475 2.189281 2.176913 22 H 3.695558 4.393198 2.176922 2.891423 2.287268 23 H 4.290957 4.914155 2.189275 2.323953 2.891059 21 22 23 21 C 0.000000 22 H 1.083661 0.000000 23 H 1.082180 1.744648 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2547708 0.9129734 0.6802590 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 829.1955777231 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.19D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_IRC.chk" B after Tr= -0.000127 0.000000 0.000150 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=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) = -605.655598713 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 5.36D-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 3.22D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.22D-04 2.90D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.64D-06 3.52D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.68D-08 2.37D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.58D-10 2.73D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.03D-12 2.29D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.46D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 471 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002638592 0.000794590 0.004022601 2 6 -0.039551058 0.017586923 0.035821234 3 6 -0.039564471 -0.017584026 0.035803692 4 6 -0.002656147 -0.000799225 0.004028781 5 8 0.002756090 -0.000002534 -0.008644422 6 1 0.001995091 -0.001653189 -0.000136447 7 1 0.001997043 0.001657992 -0.000138107 8 8 0.002882926 -0.000947779 -0.000877239 9 8 0.002871728 0.000946024 -0.000878181 10 6 0.037436899 0.012674796 -0.040534208 11 6 0.037401660 -0.012667702 -0.040549658 12 6 0.003253602 -0.005613169 0.003943106 13 6 0.003262225 0.005611763 0.003949423 14 1 0.000794696 0.000808631 -0.001377140 15 1 0.000791590 -0.000807899 -0.001377386 16 1 -0.004017771 0.000533768 0.001769747 17 1 -0.004016074 -0.000531586 0.001769235 18 6 -0.001032026 0.000373972 0.000092294 19 1 -0.001656055 0.000242096 -0.000113294 20 1 0.001188342 -0.000586840 0.001723963 21 6 -0.001033429 -0.000379149 0.000091303 22 1 0.001188935 0.000584203 0.001723284 23 1 -0.001655206 -0.000241661 -0.000112581 ------------------------------------------------------------------- Cartesian Forces: Max 0.040549658 RMS 0.013759722 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 = 0.000007351 at pt 29 Maximum DWI gradient std dev = 0.002876208 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 = 0.27562 NET REACTION COORDINATE UP TO THIS POINT = 2.20499 # 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 1.370234 1.151078 -0.227601 2 6 0 0.142512 0.746580 -0.982606 3 6 0 0.142603 -0.746678 -0.982688 4 6 0 1.370388 -1.150938 -0.227531 5 8 0 1.925479 0.000134 0.324359 6 1 0 -0.032259 1.281628 -1.898575 7 1 0 -0.031767 -1.281624 -1.898801 8 8 0 1.796713 2.239651 0.000267 9 8 0 1.797130 -2.239397 0.000363 10 6 0 -1.214311 -1.319283 0.172083 11 6 0 -1.213783 1.319054 0.172900 12 6 0 -0.885844 0.663648 1.443737 13 6 0 -0.886227 -0.664807 1.443354 14 1 0 -1.146102 -2.394568 0.183100 15 1 0 -1.144979 2.394294 0.184542 16 1 0 -0.477169 1.235682 2.252687 17 1 0 -0.477902 -1.237545 2.251983 18 6 0 -2.462660 -0.778689 -0.534800 19 1 0 -2.475365 -1.160019 -1.547740 20 1 0 -3.353552 -1.146014 -0.039624 21 6 0 -2.462573 0.779503 -0.533936 22 1 0 -3.353135 1.146391 -0.037845 23 1 0 -2.475777 1.161952 -1.546446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496981 0.000000 3 C 2.383005 1.493258 0.000000 4 C 2.302015 2.382938 1.497045 0.000000 5 O 1.391988 2.333305 2.333398 1.392004 0.000000 6 H 2.185448 1.075091 2.232365 3.267596 3.227445 7 H 3.267500 2.232353 1.075098 2.185466 3.227407 8 O 1.191134 2.435505 3.552526 3.424870 2.266507 9 O 3.424839 3.552471 2.435582 1.191129 2.266482 10 C 3.597541 2.728015 1.871520 2.620820 3.409153 11 C 2.620260 1.871485 2.728080 3.597103 3.408439 12 C 2.849710 2.636577 2.989024 3.343119 3.097870 13 C 3.343822 2.989247 2.636451 2.849648 3.098385 14 H 4.367176 3.589736 2.394862 2.836892 3.897327 15 H 2.835796 2.394750 3.589707 4.366410 3.896057 16 H 3.093846 3.330217 3.844675 3.906521 3.319299 17 H 3.907616 3.845027 3.330026 3.093811 3.320214 18 C 4.302261 3.051868 2.643677 3.863320 4.538776 19 H 4.676811 3.287518 2.709961 4.066061 4.921192 20 H 5.256056 4.085779 3.643067 4.727678 5.414269 21 C 3.862941 2.643644 3.052465 4.302565 4.538621 22 H 4.727181 3.643071 4.086150 5.255984 5.413766 23 H 4.065866 2.710329 3.288861 4.677818 4.921462 6 7 8 9 10 6 H 0.000000 7 H 2.563252 0.000000 8 O 2.805093 4.398770 0.000000 9 O 4.398892 2.805177 4.479047 0.000000 10 C 3.528401 2.385034 4.664954 3.153549 0.000000 11 C 2.385039 3.528829 3.152838 4.664541 2.638338 12 C 3.504506 3.960568 3.429796 4.208248 2.378447 13 C 3.960602 3.504364 4.209102 3.429572 1.467006 14 H 4.369031 2.610497 5.492683 2.952979 1.077502 15 H 2.610660 4.369431 2.951512 5.491904 3.714245 16 H 4.175289 4.875456 3.354383 4.724571 3.376409 17 H 4.875651 4.174924 4.725991 3.353993 2.207932 18 C 3.465782 2.832434 5.247755 4.534962 1.533070 19 H 3.471814 2.471680 5.674921 4.670749 2.138555 20 H 4.514436 3.809092 6.163566 5.265606 2.156663 21 C 2.832101 3.466975 4.534194 5.248266 2.541953 22 H 3.809045 4.515518 5.264751 6.163623 3.270809 23 H 2.471659 3.473961 4.669896 5.676225 3.271264 11 12 13 14 15 11 C 0.000000 12 C 1.467014 0.000000 13 C 2.378456 1.328455 0.000000 14 H 3.714253 3.318076 2.155887 0.000000 15 H 1.077501 2.155889 3.318080 4.788862 0.000000 16 H 2.207955 1.071746 2.105756 4.231947 2.462839 17 H 3.376435 2.105758 1.071746 2.462818 4.231969 18 C 2.541862 2.912266 2.532035 2.204488 3.510208 19 H 3.270779 3.847242 3.423045 2.507360 4.171794 20 H 3.271137 3.400709 2.918643 2.545845 4.178735 21 C 1.533039 2.531933 2.912142 3.510264 2.204499 22 H 2.156630 2.918159 3.400003 4.178301 2.546109 23 H 2.138565 3.423067 3.847417 4.172313 2.507191 16 17 18 19 20 16 H 0.000000 17 H 2.473228 0.000000 18 C 3.971140 3.451952 0.000000 19 H 4.916851 4.293456 1.082415 0.000000 20 H 4.381866 3.678207 1.083427 1.745228 0.000000 21 C 3.451840 3.970988 1.558192 2.188539 2.178487 22 H 3.677729 4.381031 2.178496 2.893059 2.292406 23 H 4.293400 4.917027 2.188536 2.321972 2.892700 21 22 23 21 C 0.000000 22 H 1.083428 0.000000 23 H 1.082413 1.745244 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2574115 0.9153727 0.6812041 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 829.9188814245 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.20D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_IRC.chk" B after Tr= -0.000164 0.000000 0.000173 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=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) = -605.664988169 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 5.08D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.10D-02 3.53D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.19D-04 2.88D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.66D-06 3.57D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.64D-08 2.48D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.49D-10 2.73D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.99D-12 2.29D-07. 15 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-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 -0.003330538 0.000628854 0.004921751 2 6 -0.039616016 0.016288636 0.036368331 3 6 -0.039628811 -0.016284374 0.036350149 4 6 -0.003349096 -0.000633929 0.004928024 5 8 0.003537738 -0.000002567 -0.009635742 6 1 0.001535292 -0.001686468 0.000239124 7 1 0.001536903 0.001691179 0.000237606 8 8 0.002993454 -0.001210986 -0.001149025 9 8 0.002981319 0.001209120 -0.001149936 10 6 0.037599385 0.012749198 -0.040121406 11 6 0.037563487 -0.012742322 -0.040137087 12 6 0.003195572 -0.004452734 0.002666312 13 6 0.003203716 0.004452028 0.002672105 14 1 0.000971127 0.000860551 -0.001546588 15 1 0.000967804 -0.000859820 -0.001546880 16 1 -0.004267361 0.000610618 0.001680489 17 1 -0.004265813 -0.000608273 0.001680056 18 6 -0.000415803 0.000393175 0.000027576 19 1 -0.001750635 0.000227525 -0.000101421 20 1 0.001352418 -0.000618394 0.001845783 21 6 -0.000417422 -0.000399343 0.000026415 22 1 0.001353017 0.000615504 0.001845004 23 1 -0.001749737 -0.000227177 -0.000100641 ------------------------------------------------------------------- Cartesian Forces: Max 0.040137087 RMS 0.013746729 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= -0.0026991061 Current lowest Hessian eigenvalue = 0.0002365429 Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006778 at pt 29 Maximum DWI gradient std dev = 0.002536285 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 = 0.27562 NET REACTION COORDINATE UP TO THIS POINT = 2.48061 # 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 1.368909 1.151275 -0.225682 2 6 0 0.128371 0.752136 -0.969463 3 6 0 0.128458 -0.752232 -0.969551 4 6 0 1.369056 -1.151136 -0.225609 5 8 0 1.926538 0.000133 0.321632 6 1 0 -0.026786 1.274702 -1.897318 7 1 0 -0.026288 -1.274678 -1.897551 8 8 0 1.797528 2.239288 -0.000079 9 8 0 1.797942 -2.239034 0.000016 10 6 0 -1.200862 -1.314714 0.157826 11 6 0 -1.200348 1.314487 0.158637 12 6 0 -0.884732 0.662187 1.444436 13 6 0 -0.885112 -0.663346 1.444054 14 1 0 -1.141579 -2.390936 0.176165 15 1 0 -1.140470 2.390666 0.177607 16 1 0 -0.495720 1.238623 2.259906 17 1 0 -0.496447 -1.240476 2.259200 18 6 0 -2.462682 -0.778544 -0.534798 19 1 0 -2.482994 -1.159112 -1.548165 20 1 0 -3.347526 -1.148702 -0.031469 21 6 0 -2.462595 0.779355 -0.533934 22 1 0 -3.347106 1.149065 -0.029693 23 1 0 -2.483402 1.161047 -1.546867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500485 0.000000 3 C 2.390690 1.504367 0.000000 4 C 2.302411 2.390619 1.500553 0.000000 5 O 1.391269 2.337913 2.338012 1.391287 0.000000 6 H 2.181184 1.076134 2.234572 3.260011 3.219276 7 H 3.259903 2.234556 1.076141 2.181200 3.219230 8 O 1.190959 2.436680 3.560177 3.424825 2.265823 9 O 3.424792 3.560120 2.436764 1.190954 2.265798 10 C 3.582164 2.703610 1.831517 2.603509 3.396511 11 C 2.602963 1.831486 2.703675 3.581729 3.395808 12 C 2.847348 2.619422 2.975645 3.340172 3.098748 13 C 3.340879 2.975869 2.619297 2.847277 3.099260 14 H 4.360193 3.578287 2.368757 2.828748 3.892520 15 H 2.827669 2.368650 3.578261 4.359434 3.891263 16 H 3.108475 3.324903 3.844801 3.919965 3.340374 17 H 3.921053 3.845147 3.324713 3.108433 3.341277 18 C 4.301260 3.040636 2.627491 3.862206 4.539280 19 H 4.682307 3.287398 2.705554 4.072776 4.927875 20 H 5.250939 4.071225 3.622105 4.720576 5.409274 21 C 3.861834 2.627457 3.041229 4.301559 4.539126 22 H 4.720086 3.622107 4.071585 5.250857 5.408770 23 H 4.072582 2.705912 3.288729 4.683305 4.928141 6 7 8 9 10 6 H 0.000000 7 H 2.549380 0.000000 8 O 2.803223 4.390291 0.000000 9 O 4.390427 2.803312 4.478322 0.000000 10 C 3.508153 2.367657 4.652548 3.141989 0.000000 11 C 2.367653 3.508575 3.141290 4.652141 2.629201 12 C 3.504078 3.956923 3.430508 4.207156 2.379798 13 C 3.956958 3.503945 4.208011 3.430279 1.475928 14 H 4.356489 2.605802 5.487111 2.948709 1.078010 15 H 2.605950 4.356882 2.947256 5.486339 3.705924 16 H 4.183743 4.880727 3.371624 4.739418 3.381641 17 H 4.880916 4.183395 4.740824 3.371238 2.217540 18 C 3.464949 2.835359 5.248107 4.535634 1.536032 19 H 3.475387 2.484115 5.680542 4.678622 2.139738 20 H 4.514597 3.811659 6.160441 5.259815 2.161379 21 C 2.835021 3.466135 4.534871 5.248614 2.540792 22 H 3.811605 4.515668 5.258966 6.160488 3.272879 23 H 2.484088 3.477519 4.677768 5.681839 3.268069 11 12 13 14 15 11 C 0.000000 12 C 1.475936 0.000000 13 C 2.379810 1.325533 0.000000 14 H 3.705931 3.316028 2.158214 0.000000 15 H 1.078010 2.158216 3.316034 4.781602 0.000000 16 H 2.217563 1.071728 2.105879 4.234715 2.465537 17 H 3.381668 2.105880 1.071729 2.465519 4.234736 18 C 2.540693 2.912559 2.533348 2.202406 3.507087 19 H 3.267575 3.850614 3.428175 2.508007 4.169122 20 H 3.273196 3.394550 2.911395 2.540169 4.176354 21 C 1.535998 2.533245 2.912435 3.507146 2.202414 22 H 2.161343 2.910910 3.393845 4.175924 2.540431 23 H 2.139747 3.428192 3.850786 4.169642 2.507836 16 17 18 19 20 16 H 0.000000 17 H 2.479100 0.000000 18 C 3.968409 3.447591 0.000000 19 H 4.919329 4.295232 1.082662 0.000000 20 H 4.368354 3.658447 1.083192 1.745821 0.000000 21 C 3.447473 3.968256 1.557899 2.187860 2.180132 22 H 3.657962 4.367516 2.180141 2.894845 2.297768 23 H 4.295162 4.919497 2.187859 2.320159 2.894491 21 22 23 21 C 0.000000 22 H 1.083192 0.000000 23 H 1.082661 1.745837 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2602671 0.9178856 0.6821795 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 830.7207384219 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.22D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_IRC.chk" B after Tr= -0.000204 0.000000 0.000194 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=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) = -605.674257173 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 4.77D-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 4.04D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.15D-04 2.84D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.67D-06 3.60D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.56D-08 2.55D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.38D-10 2.72D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.94D-12 2.29D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 471 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004037168 0.000455418 0.005721317 2 6 -0.038445862 0.014455926 0.035970397 3 6 -0.038457643 -0.014450059 0.035952148 4 6 -0.004056227 -0.000460838 0.005727457 5 8 0.004274065 -0.000002664 -0.010510427 6 1 0.001025448 -0.001661028 0.000590767 7 1 0.001026654 0.001665524 0.000589392 8 8 0.003023060 -0.001460969 -0.001414726 9 8 0.003009945 0.001458921 -0.001415553 10 6 0.036606552 0.012413243 -0.038546414 11 6 0.036570766 -0.012406647 -0.038561752 12 6 0.003023968 -0.003370291 0.001272929 13 6 0.003031795 0.003370497 0.001278074 14 1 0.001134024 0.000879564 -0.001676954 15 1 0.001130505 -0.000878849 -0.001677259 16 1 -0.004419404 0.000657972 0.001525262 17 1 -0.004417988 -0.000655495 0.001524905 18 6 0.000296563 0.000386912 -0.000022358 19 1 -0.001798681 0.000198555 -0.000077545 20 1 0.001491037 -0.000621574 0.001925840 21 6 0.000294729 -0.000394237 -0.000023718 22 1 0.001491610 0.000618475 0.001924944 23 1 -0.001797748 -0.000198358 -0.000076725 ------------------------------------------------------------------- Cartesian Forces: Max 0.038561752 RMS 0.013351499 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006367 at pt 29 Maximum DWI gradient std dev = 0.002316576 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 = 0.27561 NET REACTION COORDINATE UP TO THIS POINT = 2.75622 # 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 1.367272 1.151415 -0.223410 2 6 0 0.114310 0.757155 -0.956113 3 6 0 0.114393 -0.757249 -0.956209 4 6 0 1.367412 -1.151279 -0.223335 5 8 0 1.927838 0.000132 0.318566 6 1 0 -0.023362 1.267670 -1.894469 7 1 0 -0.022859 -1.267627 -1.894708 8 8 0 1.798372 2.238842 -0.000512 9 8 0 1.798782 -2.238589 -0.000417 10 6 0 -1.187445 -1.310160 0.143782 11 6 0 -1.186945 1.309936 0.144587 12 6 0 -0.883661 0.661054 1.444628 13 6 0 -0.884038 -0.662212 1.444249 14 1 0 -1.136208 -2.387139 0.168481 15 1 0 -1.135115 2.386871 0.169921 16 1 0 -0.515471 1.241843 2.266638 17 1 0 -0.516192 -1.243685 2.265930 18 6 0 -2.462426 -0.778400 -0.534809 19 1 0 -2.491038 -1.158330 -1.548487 20 1 0 -3.340720 -1.151450 -0.022722 21 6 0 -2.462339 0.779208 -0.533946 22 1 0 -3.340298 1.151799 -0.020950 23 1 0 -2.491442 1.160265 -1.547186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504064 0.000000 3 C 2.397853 1.514404 0.000000 4 C 2.302693 2.397780 1.504134 0.000000 5 O 1.390476 2.342386 2.342490 1.390497 0.000000 6 H 2.177112 1.077075 2.235979 3.252422 3.211130 7 H 3.252302 2.235960 1.077082 2.177126 3.211077 8 O 1.190810 2.438162 3.567310 3.424660 2.265038 9 O 3.424625 3.567252 2.438252 1.190805 2.265012 10 C 3.566617 2.679203 1.791779 2.585984 3.384140 11 C 2.585454 1.791751 2.679269 3.566186 3.383449 12 C 2.844205 2.601681 2.961707 3.336761 3.099897 13 C 3.337472 2.961932 2.601556 2.844125 3.100405 14 H 4.352281 3.565823 2.342108 2.819394 3.887154 15 H 2.818333 2.342006 3.565800 4.351528 3.885910 16 H 3.123016 3.319288 3.844455 3.933477 3.362527 17 H 3.934558 3.844796 3.319101 3.122970 3.363419 18 C 4.299737 3.029026 2.611134 3.860532 4.539689 19 H 4.687996 3.287527 2.701838 4.079671 4.935016 20 H 5.244868 4.056011 3.600638 4.712404 5.403732 21 C 3.860167 2.611098 3.029613 4.300029 4.539536 22 H 4.711921 3.600637 4.056360 5.244774 5.403227 23 H 4.079477 2.702186 3.288843 4.688984 4.935278 6 7 8 9 10 6 H 0.000000 7 H 2.535297 0.000000 8 O 2.801600 4.381802 0.000000 9 O 4.381951 2.801693 4.477431 0.000000 10 C 3.486368 2.348087 4.640188 3.130548 0.000000 11 C 2.348076 3.486782 3.129862 4.639786 2.620096 12 C 3.501095 3.951197 3.430911 4.206136 2.381211 13 C 3.951233 3.500970 4.206991 3.430677 1.484287 14 H 4.341868 2.598000 5.480877 2.943596 1.078480 15 H 2.598137 4.342253 2.942160 5.480114 3.697494 16 H 4.190184 4.884353 3.389372 4.754862 3.386855 17 H 4.884537 4.189852 4.756255 3.388992 2.226772 18 C 3.461808 2.835517 5.248202 4.536035 1.539100 19 H 3.477730 2.494739 5.686479 4.686794 2.141537 20 H 4.512255 3.811303 6.156691 5.253270 2.165526 21 C 2.835177 3.462985 4.535278 5.248705 2.539710 22 H 3.811242 4.513312 5.252429 6.156727 3.274622 23 H 2.494707 3.479847 4.685940 5.687770 3.265391 11 12 13 14 15 11 C 0.000000 12 C 1.484296 0.000000 13 C 2.381226 1.323266 0.000000 14 H 3.697500 3.314183 2.160219 0.000000 15 H 1.078480 2.160221 3.314190 4.774010 0.000000 16 H 2.226794 1.071718 2.106559 4.237580 2.468049 17 H 3.386884 2.106561 1.071719 2.468035 4.237600 18 C 2.539602 2.912507 2.534063 2.200343 3.503904 19 H 3.264889 3.853902 3.432936 2.508688 4.166522 20 H 3.274929 3.387539 2.902868 2.534435 4.173910 21 C 1.539062 2.533958 2.912384 3.503966 2.200349 22 H 2.165488 2.902381 3.386836 4.173485 2.534693 23 H 2.141544 3.432947 3.854069 4.167043 2.508514 16 17 18 19 20 16 H 0.000000 17 H 2.485528 0.000000 18 C 3.964860 3.442158 0.000000 19 H 4.921268 4.296171 1.082917 0.000000 20 H 4.353280 3.636536 1.082959 1.746415 0.000000 21 C 3.442034 3.964706 1.557608 2.187275 2.181821 22 H 3.636044 4.352440 2.181829 2.896775 2.303249 23 H 4.296087 4.921427 2.187275 2.318596 2.896427 21 22 23 21 C 0.000000 22 H 1.082959 0.000000 23 H 1.082916 1.746431 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2633608 0.9205242 0.6831903 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 831.6091508924 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.22D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_IRC.chk" B after Tr= -0.000244 0.000000 0.000213 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=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) = -605.683163650 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 4.52D-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 4.49D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.12D-04 2.82D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.65D-06 3.62D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.44D-08 2.60D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.26D-10 2.70D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.88D-12 2.27D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.43D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 470 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004690629 0.000287562 0.006370489 2 6 -0.036120525 0.012236966 0.034650829 3 6 -0.036131000 -0.012229360 0.034633101 4 6 -0.004709675 -0.000293179 0.006376274 5 8 0.004931763 -0.000002820 -0.011244597 6 1 0.000524205 -0.001586974 0.000883345 7 1 0.000525001 0.001591173 0.000882100 8 8 0.002963063 -0.001687599 -0.001658154 9 8 0.002948917 0.001685304 -0.001658854 10 6 0.034514932 0.011672427 -0.035921057 11 6 0.034479995 -0.011666131 -0.035935463 12 6 0.002734992 -0.002424595 -0.000127941 13 6 0.002742655 0.002425861 -0.000123515 14 1 0.001264099 0.000861718 -0.001753445 15 1 0.001260420 -0.000861030 -0.001753727 16 1 -0.004469149 0.000670829 0.001318203 17 1 -0.004467842 -0.000668257 0.001317916 18 6 0.001052635 0.000353833 -0.000042973 19 1 -0.001796530 0.000157383 -0.000042121 20 1 0.001593568 -0.000594509 0.001958237 21 6 0.001050602 -0.000362462 -0.000044566 22 1 0.001594081 0.000591258 0.001957210 23 1 -0.001795579 -0.000157396 -0.000041292 ------------------------------------------------------------------- Cartesian Forces: Max 0.036131000 RMS 0.012603357 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 = 0.000006141 at pt 29 Maximum DWI gradient std dev = 0.002224419 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 = 0.27561 NET REACTION COORDINATE UP TO THIS POINT = 3.03183 # 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 1.365278 1.151499 -0.220754 2 6 0 0.100408 0.761585 -0.942541 3 6 0 0.100487 -0.761675 -0.942643 4 6 0 1.365411 -1.151365 -0.220677 5 8 0 1.929414 0.000131 0.315086 6 1 0 -0.021961 1.260546 -1.890132 7 1 0 -0.021456 -1.260483 -1.890377 8 8 0 1.799243 2.238302 -0.001044 9 8 0 1.799649 -2.238050 -0.000949 10 6 0 -1.174132 -1.305662 0.129997 11 6 0 -1.173644 1.305440 0.130797 12 6 0 -0.882657 0.660192 1.444279 13 6 0 -0.883031 -0.661350 1.443901 14 1 0 -1.129948 -2.383236 0.160044 15 1 0 -1.128873 2.382972 0.161483 16 1 0 -0.536587 1.245295 2.272807 17 1 0 -0.537303 -1.247124 2.272097 18 6 0 -2.461846 -0.778264 -0.534820 19 1 0 -2.499515 -1.157719 -1.548653 20 1 0 -3.333063 -1.154193 -0.013318 21 6 0 -2.461760 0.779067 -0.533958 22 1 0 -3.332639 1.154526 -0.011552 23 1 0 -2.499914 1.159654 -1.547347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507616 0.000000 3 C 2.404383 1.523260 0.000000 4 C 2.302865 2.404308 1.507689 0.000000 5 O 1.389612 2.346636 2.346744 1.389635 0.000000 6 H 2.173281 1.077898 2.236538 3.244872 3.203045 7 H 3.244740 2.236516 1.077906 2.173294 3.202985 8 O 1.190688 2.439908 3.573828 3.424368 2.264131 9 O 3.424330 3.573768 2.440004 1.190683 2.264105 10 C 3.550953 2.654863 1.752464 2.568279 3.372143 11 C 2.567765 1.752439 2.654929 3.550525 3.371464 12 C 2.840234 2.583332 2.947147 3.332811 3.101371 13 C 3.333526 2.947372 2.583209 2.840146 3.101875 14 H 4.343445 3.552375 2.315027 2.808784 3.881259 15 H 2.807743 2.314929 3.552355 4.342699 3.880031 16 H 3.137473 3.313337 3.843554 3.947029 3.385892 17 H 3.948103 3.843890 3.313155 3.137421 3.386773 18 C 4.297616 3.017037 2.594637 3.858210 4.539978 19 H 4.693872 3.287963 2.698909 4.086712 4.942626 20 H 5.237715 4.040097 3.578685 4.703049 5.397591 21 C 3.857853 2.594601 3.017618 4.297901 4.539827 22 H 4.702574 3.578681 4.040435 5.237608 5.397085 23 H 4.086518 2.699245 3.289264 4.694848 4.942884 6 7 8 9 10 6 H 0.000000 7 H 2.521029 0.000000 8 O 2.800258 4.373331 0.000000 9 O 4.373493 2.800357 4.476352 0.000000 10 C 3.463212 2.326503 4.627938 3.119273 0.000000 11 C 2.326488 3.463618 3.118602 4.627542 2.611102 12 C 3.495642 3.943424 3.431032 4.205146 2.382619 13 C 3.943463 3.495524 4.206001 3.430794 1.492052 14 H 4.325274 2.587191 5.474004 2.937607 1.078898 15 H 2.587318 4.325653 2.936189 5.473250 3.689045 16 H 4.194655 4.886347 3.407722 4.770917 3.391972 17 H 4.886526 4.194338 4.772297 3.407347 2.235525 18 C 3.456392 2.832944 5.247996 4.536114 1.542186 19 H 3.478920 2.503620 5.692747 4.695243 2.143921 20 H 4.507415 3.808069 6.152215 5.245916 2.168979 21 C 2.832604 3.457561 4.535363 5.248495 2.538685 22 H 3.808003 4.508458 5.245083 6.152240 3.275930 23 H 2.503584 3.481018 4.694389 5.694030 3.263275 11 12 13 14 15 11 C 0.000000 12 C 1.492063 0.000000 13 C 2.382637 1.321542 0.000000 14 H 3.689051 3.312532 2.161978 0.000000 15 H 1.078898 2.161980 3.312541 4.766208 0.000000 16 H 2.235545 1.071713 2.107701 4.240528 2.470384 17 H 3.392003 2.107702 1.071713 2.470374 4.240548 18 C 2.538568 2.912014 2.534100 2.198346 3.500723 19 H 3.262765 3.857028 3.437264 2.509432 4.164098 20 H 3.276226 3.379508 2.892929 2.528699 4.171396 21 C 1.542145 2.533993 2.911892 3.500789 2.198349 22 H 2.168939 2.892442 3.378805 4.170978 2.528953 23 H 2.143925 3.437268 3.857192 4.164620 2.509256 16 17 18 19 20 16 H 0.000000 17 H 2.492419 0.000000 18 C 3.960325 3.435474 0.000000 19 H 4.922511 4.296092 1.083172 0.000000 20 H 4.336380 3.612207 1.082731 1.747017 0.000000 21 C 3.435344 3.960169 1.557331 2.186818 2.183514 22 H 3.611708 4.335538 2.183522 2.898837 2.308720 23 H 4.295994 4.922660 2.186820 2.317373 2.898494 21 22 23 21 C 0.000000 22 H 1.082732 0.000000 23 H 1.083171 1.747033 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2667177 0.9233002 0.6842410 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 832.5921507613 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.21D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_IRC.chk" B after Tr= -0.000285 0.000000 0.000231 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=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) = -605.691480664 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 4.51D-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 4.90D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.08D-04 2.66D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.62D-06 3.61D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.30D-08 2.61D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.13D-10 2.68D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.79D-12 2.24D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 470 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005215869 0.000131410 0.006821332 2 6 -0.032706062 0.009759152 0.032406368 3 6 -0.032715011 -0.009749770 0.032389748 4 6 -0.005234371 -0.000137048 0.006826548 5 8 0.005485779 -0.000003018 -0.011808954 6 1 0.000084191 -0.001475735 0.001090784 7 1 0.000084621 0.001479591 0.001089653 8 8 0.002804246 -0.001879131 -0.001862416 9 8 0.002789012 0.001876538 -0.001862959 10 6 0.031371599 0.010530075 -0.032328858 11 6 0.031338225 -0.010524080 -0.032341731 12 6 0.002317150 -0.001635197 -0.001439838 13 6 0.002324777 0.001637615 -0.001436185 14 1 0.001342889 0.000804754 -0.001762596 15 1 0.001339101 -0.000804102 -0.001762825 16 1 -0.004409669 0.000645497 0.001073355 17 1 -0.004408441 -0.000642882 0.001073128 18 6 0.001796144 0.000294620 -0.000021337 19 1 -0.001740567 0.000106772 0.000003591 20 1 0.001648764 -0.000536400 0.001936583 21 6 0.001793929 -0.000304675 -0.000023199 22 1 0.001649180 0.000533065 0.001935416 23 1 -0.001739617 -0.000107052 0.000004391 ------------------------------------------------------------------- Cartesian Forces: Max 0.032715011 RMS 0.011523053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006086 at pt 29 Maximum DWI gradient std dev = 0.002286294 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 = 0.27560 NET REACTION COORDINATE UP TO THIS POINT = 3.30743 # 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 1.362880 1.151525 -0.217665 2 6 0 0.086764 0.765354 -0.928725 3 6 0 0.086839 -0.765440 -0.928835 4 6 0 1.363005 -1.151394 -0.217586 5 8 0 1.931326 0.000130 0.311078 6 1 0 -0.022476 1.253286 -1.884422 7 1 0 -0.021969 -1.253205 -1.884674 8 8 0 1.800137 2.237648 -0.001692 9 8 0 1.800537 -2.237397 -0.001597 10 6 0 -1.161012 -1.301277 0.116536 11 6 0 -1.160539 1.301058 0.117331 12 6 0 -0.881767 0.659555 1.443336 13 6 0 -0.882137 -0.660712 1.442960 14 1 0 -1.122774 -2.379308 0.150861 15 1 0 -1.121719 2.379047 0.152299 16 1 0 -0.559325 1.248923 2.278342 17 1 0 -0.560034 -1.250739 2.277631 18 6 0 -2.460884 -0.778143 -0.534811 19 1 0 -2.508453 -1.157336 -1.548591 20 1 0 -3.324468 -1.156846 -0.003168 21 6 0 -2.460800 0.778942 -0.533950 22 1 0 -3.324041 1.157162 -0.001408 23 1 0 -2.508847 1.159268 -1.547281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511029 0.000000 3 C 2.410145 1.530794 0.000000 4 C 2.302919 2.410069 1.511103 0.000000 5 O 1.388673 2.350551 2.350663 1.388699 0.000000 6 H 2.169711 1.078595 2.236147 3.237342 3.194990 7 H 3.237198 2.236122 1.078602 2.169723 3.194924 8 O 1.190588 2.441862 3.579598 3.423931 2.263078 9 O 3.423890 3.579539 2.441964 1.190583 2.263051 10 C 3.535246 2.630681 1.713784 2.550444 3.360664 11 C 2.549947 1.713762 2.630747 3.534822 3.359998 12 C 2.835384 2.564356 2.931894 3.328243 3.103279 13 C 3.328961 2.932120 2.564233 2.835286 3.103779 14 H 4.333713 3.537992 2.287679 2.796895 3.874909 15 H 2.795875 2.287586 3.537974 4.332976 3.873699 16 H 3.151891 3.307046 3.842027 3.960623 3.410712 17 H 3.961689 3.842356 3.306869 3.151835 3.411581 18 C 4.294808 3.004674 2.578044 3.855136 4.540127 19 H 4.699938 3.288787 2.696891 4.093872 4.950731 20 H 5.229323 4.023433 3.556272 4.692377 5.390799 21 C 3.854787 2.578006 3.005248 4.295086 4.539977 22 H 4.691911 3.556265 4.023757 5.229203 5.390293 23 H 4.093679 2.697216 3.290070 4.700902 4.950984 6 7 8 9 10 6 H 0.000000 7 H 2.506491 0.000000 8 O 2.799207 4.364831 0.000000 9 O 4.365006 2.799311 4.475045 0.000000 10 C 3.438880 2.303166 4.615883 3.108223 0.000000 11 C 2.303147 3.439277 3.107567 4.615494 2.602336 12 C 3.487818 3.933644 3.430903 4.204155 2.383955 13 C 3.933685 3.487705 4.205010 3.430659 1.499165 14 H 4.306829 2.573574 5.466531 2.930722 1.079255 15 H 2.573695 4.307199 2.929326 5.465786 3.680708 16 H 4.197241 4.886727 3.426835 4.787640 3.396903 17 H 4.886901 4.196940 4.789005 3.426467 2.243671 18 C 3.448767 2.827742 5.247430 4.535797 1.545183 19 H 3.479075 2.510925 5.699365 4.703947 2.146850 20 H 4.500112 3.802085 6.146883 5.237678 2.171573 21 C 2.827402 3.449924 4.535053 5.247923 2.537695 22 H 3.802015 4.501138 5.236855 6.146896 3.276664 23 H 2.510885 3.481152 4.703094 5.700637 3.261783 11 12 13 14 15 11 C 0.000000 12 C 1.499177 0.000000 13 C 2.383976 1.320267 0.000000 14 H 3.680713 3.311082 2.163561 0.000000 15 H 1.079254 2.163563 3.311093 4.758355 0.000000 16 H 2.243691 1.071708 2.109212 4.243549 2.472555 17 H 3.396936 2.109214 1.071708 2.472548 4.243568 18 C 2.537571 2.910954 2.533340 2.196455 3.497618 19 H 3.261268 3.859900 3.441063 2.510271 4.161978 20 H 3.276950 3.370234 2.881391 2.523013 4.168790 21 C 1.545137 2.533231 2.910834 3.497688 2.196454 22 H 2.171531 2.880903 3.369534 4.168378 2.523263 23 H 2.146851 3.441060 3.860059 4.162500 2.510092 16 17 18 19 20 16 H 0.000000 17 H 2.499661 0.000000 18 C 3.954586 3.427303 0.000000 19 H 4.922864 4.294768 1.083420 0.000000 20 H 4.317293 3.585101 1.082514 1.747631 0.000000 21 C 3.427167 3.954428 1.557086 2.186536 2.185161 22 H 3.584597 4.316450 2.185169 2.901010 2.314008 23 H 4.294656 4.923003 2.186540 2.316604 2.900674 21 22 23 21 C 0.000000 22 H 1.082514 0.000000 23 H 1.083419 1.747647 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2703700 0.9262256 0.6853353 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 833.6785177509 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.20D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_IRC.chk" B after Tr= -0.000328 0.000000 0.000249 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=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) = -605.698990238 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 4.94D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.10D-02 5.17D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.03D-04 2.70D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.57D-06 3.63D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.14D-08 2.65D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.99D-10 2.64D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.70D-12 2.21D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 -0.005528524 -0.000012738 0.007022337 2 6 -0.028258827 0.007140650 0.029213773 3 6 -0.028266074 -0.007129558 0.029198825 4 6 -0.005545958 0.000007340 0.007026770 5 8 0.005918513 -0.000003245 -0.012162933 6 1 -0.000249413 -0.001337270 0.001194696 7 1 -0.000249270 0.001340766 0.001193673 8 8 0.002536400 -0.002019674 -0.002007566 9 8 0.002520022 0.002016720 -0.002007928 10 6 0.027221170 0.008989869 -0.027838173 11 6 0.027190071 -0.008984170 -0.027848907 12 6 0.001751414 -0.000999264 -0.002569716 13 6 0.001759094 0.001002872 -0.002566887 14 1 0.001352837 0.000707821 -0.001692035 15 1 0.001349006 -0.000707211 -0.001692181 16 1 -0.004230498 0.000578845 0.000804534 17 1 -0.004229315 -0.000576251 0.000804359 18 6 0.002463297 0.000211669 0.000054358 19 1 -0.001626678 0.000050203 0.000057537 20 1 0.001643650 -0.000447409 0.001853164 21 6 0.002460912 -0.000223240 0.000052183 22 1 0.001643927 0.000444073 0.001851853 23 1 -0.001625754 -0.000050800 0.000058262 ------------------------------------------------------------------- Cartesian Forces: Max 0.029213773 RMS 0.010126677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006163 at pt 19 Maximum DWI gradient std dev = 0.002562834 at pt 36 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 = 0.27559 NET REACTION COORDINATE UP TO THIS POINT = 3.58302 # 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 1.360020 1.151482 -0.214068 2 6 0 0.073523 0.768361 -0.914644 3 6 0 0.073595 -0.768440 -0.914761 4 6 0 1.360136 -1.151353 -0.213987 5 8 0 1.933683 0.000129 0.306355 6 1 0 -0.024689 1.245776 -1.877461 7 1 0 -0.024182 -1.245674 -1.877719 8 8 0 1.801045 2.236852 -0.002482 9 8 0 1.801438 -2.236602 -0.002387 10 6 0 -1.148219 -1.297099 0.103494 11 6 0 -1.147762 1.296883 0.104284 12 6 0 -0.881076 0.659106 1.441720 13 6 0 -0.881443 -0.660260 1.441345 14 1 0 -1.114672 -2.375466 0.140953 15 1 0 -1.113641 2.375209 0.142391 16 1 0 -0.584091 1.252652 2.283174 17 1 0 -0.584793 -1.254452 2.282462 18 6 0 -2.459462 -0.778050 -0.534744 19 1 0 -2.517899 -1.157257 -1.548200 20 1 0 -3.314816 -1.159285 0.007864 21 6 0 -2.459378 0.778843 -0.533884 22 1 0 -3.314388 1.159580 0.009615 23 1 0 -2.518288 1.159184 -1.546886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514155 0.000000 3 C 2.414946 1.536801 0.000000 4 C 2.302835 2.414870 1.514231 0.000000 5 O 1.387640 2.353979 2.354092 1.387668 0.000000 6 H 2.166376 1.079160 2.234618 3.229723 3.186834 7 H 3.229568 2.234591 1.079167 2.166388 3.186760 8 O 1.190504 2.443939 3.584427 3.423313 2.261836 9 O 3.423269 3.584370 2.444048 1.190499 2.261808 10 C 3.519610 2.606795 1.676052 2.532564 3.349936 11 C 2.532086 1.676033 2.606861 3.519191 3.349284 12 C 2.829590 2.544730 2.915868 3.322975 3.105828 13 C 3.323697 2.916094 2.544609 2.829483 3.106323 14 H 4.323136 3.522746 2.260319 2.783722 3.868239 15 H 2.782727 2.260230 3.522730 4.322408 3.867049 16 H 3.166390 3.300460 3.839811 3.974302 3.437413 17 H 3.975359 3.840135 3.300290 3.166329 3.438268 18 C 4.291197 2.991943 2.561421 3.851177 4.540124 19 H 4.706213 3.290116 2.695972 4.101136 4.959385 20 H 5.219482 4.005955 3.533457 4.680219 5.383314 21 C 3.850837 2.561382 2.992508 4.291466 4.539976 22 H 4.679764 3.533447 4.006265 5.219347 5.382808 23 H 4.100944 2.696286 3.291379 4.707163 4.959633 6 7 8 9 10 6 H 0.000000 7 H 2.491450 0.000000 8 O 2.798407 4.356140 0.000000 9 O 4.356328 2.798517 4.473454 0.000000 10 C 3.413607 2.278445 4.604150 3.097475 0.000000 11 C 2.278424 3.413995 3.096837 4.603767 2.593981 12 C 3.477721 3.921879 3.430564 4.203148 2.385152 13 C 3.921922 3.477613 4.204002 3.430315 1.505516 14 H 4.286659 2.557467 5.458521 2.922932 1.079539 15 H 2.557584 4.287022 2.921561 5.457787 3.672676 16 H 4.198078 4.885505 3.446991 4.805146 3.401539 17 H 4.885674 4.197793 4.806495 3.446629 2.251036 18 C 3.439023 2.820079 5.246413 4.534980 1.547939 19 H 3.478372 2.516948 5.706356 4.712876 2.150273 20 H 4.490401 3.793568 6.140511 5.228458 2.173081 21 C 2.819740 3.440166 4.534246 5.246900 2.536715 22 H 3.793495 4.491407 5.227649 6.140511 3.276640 23 H 2.516906 3.480426 4.712026 5.707616 3.261008 11 12 13 14 15 11 C 0.000000 12 C 1.505528 0.000000 13 C 2.385176 1.319367 0.000000 14 H 3.672680 3.309862 2.165028 0.000000 15 H 1.079539 2.165029 3.309875 4.750675 0.000000 16 H 2.251053 1.071700 2.111001 4.246629 2.474572 17 H 3.401573 2.111003 1.071700 2.474571 4.246648 18 C 2.536584 2.909146 2.531590 2.194712 3.494680 19 H 3.260488 3.862381 3.444181 2.511239 4.160331 20 H 3.276916 3.359402 2.867961 2.517427 4.166043 21 C 1.547890 2.531479 2.909026 3.494754 2.194708 22 H 2.173036 2.867474 3.358704 4.165639 2.517672 23 H 2.150272 3.444171 3.862534 4.160852 2.511057 16 17 18 19 20 16 H 0.000000 17 H 2.507104 0.000000 18 C 3.947331 3.417307 0.000000 19 H 4.922063 4.291890 1.083654 0.000000 20 H 4.295501 3.554697 1.082309 1.748261 0.000000 21 C 3.417164 3.947171 1.556894 2.186491 2.186688 22 H 3.554188 4.294656 2.186695 2.903259 2.318866 23 H 4.291761 4.922189 2.186498 2.316442 2.902930 21 22 23 21 C 0.000000 22 H 1.082309 0.000000 23 H 1.083653 1.748277 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2743631 0.9293126 0.6864744 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 834.8783901480 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_IRC.chk" B after Tr= -0.000373 0.000000 0.000269 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=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) = -605.705481270 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0024 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 4.51D-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 5.38D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.00D-04 2.76D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.50D-06 3.82D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.98D-08 2.55D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.84D-10 2.60D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.60D-12 2.18D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005528171 -0.000148874 0.006908868 2 6 -0.022846394 0.004511838 0.025045487 3 6 -0.022851785 -0.004499192 0.025032713 4 6 -0.005543999 0.000144025 0.006912306 5 8 0.006218863 -0.000003464 -0.012244711 6 1 -0.000439667 -0.001177229 0.001183064 7 1 -0.000439713 0.001180364 0.001182158 8 8 0.002147991 -0.002084836 -0.002066617 9 8 0.002130408 0.002081471 -0.002066787 10 6 0.022128279 0.007065409 -0.022527622 11 6 0.022100186 -0.007060016 -0.022535636 12 6 0.001011296 -0.000503308 -0.003414501 13 6 0.001019071 0.000508085 -0.003412565 14 1 0.001277170 0.000571906 -0.001530273 15 1 0.001273377 -0.000571344 -0.001530310 16 1 -0.003915758 0.000467658 0.000525659 17 1 -0.003914581 -0.000465169 0.000525528 18 6 0.002975052 0.000108979 0.000194173 19 1 -0.001449791 -0.000007506 0.000116454 20 1 0.001562256 -0.000329102 0.001697693 21 6 0.002972487 -0.000122108 0.000191629 22 1 0.001562346 0.000325863 0.001696245 23 1 -0.001448923 0.000006550 0.000117047 ------------------------------------------------------------------- Cartesian Forces: Max 0.025045487 RMS 0.008434441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006287 at pt 19 Maximum DWI gradient std dev = 0.003183579 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 = 0.27555 NET REACTION COORDINATE UP TO THIS POINT = 3.85857 # 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 1.356633 1.151341 -0.209840 2 6 0 0.060934 0.770443 -0.900276 3 6 0 0.061003 -0.770514 -0.900400 4 6 0 1.356740 -1.151215 -0.209757 5 8 0 1.936698 0.000127 0.300589 6 1 0 -0.028210 1.237801 -1.869373 7 1 0 -0.027703 -1.237677 -1.869638 8 8 0 1.801945 2.235869 -0.003452 9 8 0 1.802330 -2.235621 -0.003357 10 6 0 -1.135969 -1.293287 0.091040 11 6 0 -1.135528 1.293074 0.091826 12 6 0 -0.880768 0.658818 1.439302 13 6 0 -0.881130 -0.659969 1.438928 14 1 0 -1.105658 -2.371887 0.130375 15 1 0 -1.104654 2.371634 0.131813 16 1 0 -0.611551 1.256357 2.287231 17 1 0 -0.612245 -1.258140 2.286516 18 6 0 -2.457459 -0.778003 -0.534547 19 1 0 -2.527925 -1.157596 -1.547321 20 1 0 -3.303964 -1.161306 0.019977 21 6 0 -2.457377 0.778787 -0.533690 22 1 0 -3.303536 1.161577 0.021717 23 1 0 -2.528308 1.159515 -1.546002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516780 0.000000 3 C 2.418483 1.540958 0.000000 4 C 2.302556 2.418408 1.516857 0.000000 5 O 1.386472 2.356683 2.356798 1.386504 0.000000 6 H 2.163172 1.079592 2.231636 3.221770 3.178275 7 H 3.221603 2.231607 1.079599 2.163183 3.178194 8 O 1.190420 2.445994 3.587999 3.422442 2.260341 9 O 3.422395 3.587944 2.446108 1.190415 2.260311 10 C 3.504254 2.583460 1.639812 2.514808 3.340376 11 C 2.514350 1.639795 2.583523 3.503840 3.339740 12 C 2.822802 2.524458 2.898987 3.316935 3.109446 13 C 3.317659 2.899213 2.524339 2.822684 3.109935 14 H 4.311816 3.506767 2.233380 2.769320 3.861522 15 H 2.768353 2.233297 3.506753 4.311101 3.860357 16 H 3.181217 3.293713 3.836864 3.988172 3.466761 17 H 3.989220 3.837182 3.293551 3.181150 3.467601 18 C 4.286619 2.978883 2.544907 3.846152 4.539995 19 H 4.712731 3.292141 2.696458 4.108496 4.968697 20 H 5.207909 3.987613 3.510387 4.666373 5.375148 21 C 3.845823 2.544867 2.979438 4.286879 4.539849 22 H 4.665930 3.510373 3.987907 5.207759 5.374644 23 H 4.108304 2.696759 3.293379 4.713663 4.968939 6 7 8 9 10 6 H 0.000000 7 H 2.475478 0.000000 8 O 2.797725 4.346929 0.000000 9 O 4.347131 2.797841 4.471490 0.000000 10 C 3.387736 2.252910 4.592952 3.087151 0.000000 11 C 2.252889 3.388115 3.086533 4.592576 2.586361 12 C 3.465459 3.908133 3.430099 4.202149 2.386137 13 C 3.908178 3.465356 4.203002 3.429843 1.510906 14 H 4.264943 2.539384 5.450090 2.914249 1.079743 15 H 2.539499 4.265297 2.912911 5.449369 3.665281 16 H 4.197378 4.882688 3.468665 4.823642 3.405723 17 H 4.882851 4.197110 4.824973 3.468308 2.257352 18 C 3.427314 2.810246 5.244808 4.533499 1.550230 19 H 3.477099 2.522184 5.713747 4.721977 2.154108 20 H 4.478384 3.782905 6.132834 5.218136 2.173172 21 C 2.809911 3.428441 4.532777 5.245285 2.535724 22 H 3.782829 4.479367 5.217344 6.132818 3.275593 23 H 2.522140 3.479123 4.721133 5.714991 3.261097 11 12 13 14 15 11 C 0.000000 12 C 1.510918 0.000000 13 C 2.386164 1.318787 0.000000 14 H 3.665285 3.308933 2.166422 0.000000 15 H 1.079742 2.166423 3.308946 4.743521 0.000000 16 H 2.257366 1.071687 2.112959 4.249743 2.476452 17 H 3.405758 2.112961 1.071688 2.476456 4.249761 18 C 2.535588 2.906285 2.528508 2.193160 3.492038 19 H 3.260575 3.864246 3.446338 2.512372 4.159405 20 H 3.275860 3.346523 2.852173 2.512020 4.163068 21 C 1.550176 2.528396 2.906165 3.492116 2.193152 22 H 2.173124 2.851687 3.345829 4.162672 2.512258 23 H 2.154102 3.446321 3.864392 4.159924 2.512188 16 17 18 19 20 16 H 0.000000 17 H 2.514497 0.000000 18 C 3.938074 3.404959 0.000000 19 H 4.919699 4.286986 1.083866 0.000000 20 H 4.270202 3.520218 1.082123 1.748906 0.000000 21 C 3.404811 3.937912 1.556791 2.186779 2.187971 22 H 3.519705 4.269356 2.187978 2.905514 2.322883 23 H 4.286842 4.919812 2.186787 2.317111 2.905192 21 22 23 21 C 0.000000 22 H 1.082123 0.000000 23 H 1.083864 1.748922 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2787641 0.9325675 0.6876524 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.2025950196 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.14D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_IRC.chk" B after Tr= -0.000422 0.000000 0.000294 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=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) = -605.710756041 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 4.58D-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 5.53D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.96D-04 2.81D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.43D-06 4.16D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.83D-08 2.47D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.69D-10 2.57D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.50D-12 2.13D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005084842 -0.000281063 0.006388210 2 6 -0.016606192 0.002056389 0.019907032 3 6 -0.016609596 -0.002042470 0.019896797 4 6 -0.005098506 0.000277160 0.006390430 5 8 0.006381559 -0.000003620 -0.011952528 6 1 -0.000460113 -0.000993649 0.001050741 7 1 -0.000460242 0.000996427 0.001049970 8 8 0.001627320 -0.002033429 -0.001997846 9 8 0.001608469 0.002029608 -0.001997828 10 6 0.016234899 0.004807020 -0.016540561 11 6 0.016210570 -0.004801981 -0.016545369 12 6 0.000065055 -0.000131255 -0.003839453 13 6 0.000072911 0.000137089 -0.003838504 14 1 0.001100334 0.000401568 -0.001267405 15 1 0.001096687 -0.000401057 -0.001267315 16 1 -0.003441592 0.000308764 0.000251727 17 1 -0.003440380 -0.000306492 0.000251635 18 6 0.003222466 -0.000006719 0.000401510 19 1 -0.001203864 -0.000058622 0.000174692 20 1 0.001384314 -0.000186555 0.001456012 21 6 0.003219674 -0.000007930 0.000398526 22 1 0.001384159 0.000183538 0.001454448 23 1 -0.001203093 0.000057279 0.000175081 ------------------------------------------------------------------- Cartesian Forces: Max 0.019907032 RMS 0.006490838 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 = 0.000006268 at pt 28 Maximum DWI gradient std dev = 0.004459867 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 = 0.27547 NET REACTION COORDINATE UP TO THIS POINT = 4.13404 # 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 1.352685 1.151033 -0.204799 2 6 0 0.049500 0.771347 -0.885630 3 6 0 0.049567 -0.771405 -0.885761 4 6 0 1.352781 -1.150909 -0.204715 5 8 0 1.940857 0.000125 0.293135 6 1 0 -0.032245 1.229040 -1.860315 7 1 0 -0.031739 -1.228890 -1.860588 8 8 0 1.802784 2.234634 -0.004659 9 8 0 1.803156 -2.234388 -0.004564 10 6 0 -1.124678 -1.290163 0.079513 11 6 0 -1.124257 1.289954 0.080296 12 6 0 -0.881285 0.658675 1.435879 13 6 0 -0.881640 -0.659821 1.435506 14 1 0 -1.095863 -2.368901 0.119323 15 1 0 -1.094895 2.368653 0.120763 16 1 0 -0.642806 1.259772 2.290449 17 1 0 -0.643488 -1.261534 2.289732 18 6 0 -2.454701 -0.778035 -0.534073 19 1 0 -2.538588 -1.158521 -1.545677 20 1 0 -3.291807 -1.162532 0.033429 21 6 0 -2.454622 0.778806 -0.533218 22 1 0 -3.291382 1.162773 0.035153 23 1 0 -2.538964 1.160425 -1.544356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518547 0.000000 3 C 2.420247 1.542752 0.000000 4 C 2.301942 2.420177 1.518623 0.000000 5 O 1.385090 2.358284 2.358397 1.385124 0.000000 6 H 2.159826 1.079896 2.226708 3.213015 3.168708 7 H 3.212834 2.226677 1.079903 2.159836 3.168617 8 O 1.190309 2.447718 3.589761 3.421173 2.258489 9 O 3.421124 3.589711 2.447836 1.190304 2.258458 10 C 3.489641 2.561253 1.606149 2.497595 3.332865 11 C 2.497162 1.606136 2.561314 3.489235 3.332249 12 C 2.815113 2.503689 2.881255 3.310165 3.115131 13 C 3.310890 2.881481 2.503573 2.814982 3.115610 14 H 4.300044 3.490407 2.207758 2.753972 3.855407 15 H 2.753042 2.207681 3.490394 4.299346 3.854274 16 H 3.196884 3.287145 3.833193 4.002448 3.500184 17 H 4.003482 3.833505 3.286991 3.196810 3.501003 18 C 4.280878 2.965670 2.528851 3.839848 4.539905 19 H 4.719534 3.295186 2.698869 4.115944 4.978868 20 H 5.194289 3.968487 3.487502 4.650704 5.366563 21 C 3.839531 2.528809 2.966210 4.281125 4.539763 22 H 4.650276 3.487484 3.968761 5.194122 5.366063 23 H 4.115754 2.699157 3.296393 4.720443 4.979103 6 7 8 9 10 6 H 0.000000 7 H 2.457931 0.000000 8 O 2.796785 4.336582 0.000000 9 O 4.336801 2.796907 4.469021 0.000000 10 C 3.361953 2.227614 4.582718 3.077474 0.000000 11 C 2.227593 3.362321 3.076882 4.582350 2.580117 12 C 3.451243 3.892471 3.429726 4.201299 2.386826 13 C 3.892518 3.451145 4.202150 3.429459 1.514964 14 H 4.242102 2.520324 5.441512 2.904781 1.079857 15 H 2.520439 4.242449 2.903487 5.440808 3.659170 16 H 4.195542 4.878314 3.492676 4.843445 3.409194 17 H 4.878470 4.195291 4.844757 3.492321 2.262174 18 C 3.414025 2.798867 5.242388 4.531080 1.551684 19 H 3.475803 2.527531 5.721516 4.731095 2.158174 20 H 4.464374 3.770908 6.123483 5.206627 2.171373 21 C 2.798537 3.415131 4.530377 5.242851 2.534723 22 H 3.770831 4.465329 5.205861 6.123446 3.273143 23 H 2.527485 3.477788 4.730261 5.722737 3.262290 11 12 13 14 15 11 C 0.000000 12 C 1.514976 0.000000 13 C 2.386855 1.318496 0.000000 14 H 3.659173 3.308411 2.167760 0.000000 15 H 1.079857 2.167760 3.308426 4.737555 0.000000 16 H 2.262185 1.071671 2.114900 4.252800 2.478213 17 H 3.409228 2.114903 1.071671 2.478221 4.252817 18 C 2.534583 2.901808 2.523438 2.191854 3.489919 19 H 3.261772 3.865040 3.446974 2.513703 4.159595 20 H 3.273402 3.330807 2.833274 2.506965 4.159726 21 C 1.551626 2.523324 2.901688 3.490000 2.191840 22 H 2.171323 2.832793 3.330119 4.159340 2.507195 23 H 2.158163 3.446948 3.865177 4.160110 2.513518 16 17 18 19 20 16 H 0.000000 17 H 2.521306 0.000000 18 C 3.926009 3.389416 0.000000 19 H 4.915078 4.279297 1.084043 0.000000 20 H 4.240153 3.480560 1.081963 1.749552 0.000000 21 C 3.389263 3.925843 1.556842 2.187547 2.188781 22 H 3.480046 4.239308 2.188788 2.907599 2.325306 23 H 4.279137 4.915175 2.187556 2.318947 2.907285 21 22 23 21 C 0.000000 22 H 1.081962 0.000000 23 H 1.084042 1.749567 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2836605 0.9359558 0.6888326 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 837.6537887139 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.09D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_IRC.chk" B after Tr= -0.000479 0.000000 0.000329 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=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) = -605.714656735 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 4.71D-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 5.64D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.93D-04 2.83D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.35D-06 4.40D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.70D-08 2.40D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.57D-10 2.54D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.40D-12 2.08D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.20D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004022467 -0.000402466 0.005318572 2 6 -0.009901863 0.000089541 0.013940193 3 6 -0.009903242 -0.000074856 0.013932565 4 6 -0.004033386 0.000400026 0.005319323 5 8 0.006405411 -0.000003610 -0.011111092 6 1 -0.000305623 -0.000772673 0.000804822 7 1 -0.000305739 0.000775088 0.000804207 8 8 0.000973244 -0.001788697 -0.001729208 9 8 0.000953081 0.001784414 -0.001729034 10 6 0.009904890 0.002373918 -0.010214323 11 6 0.009885051 -0.002369355 -0.010215730 12 6 -0.001106064 0.000129062 -0.003642286 13 6 -0.001098215 -0.000122446 -0.003642437 14 1 0.000812673 0.000210512 -0.000900832 15 1 0.000809316 -0.000210057 -0.000900618 16 1 -0.002775661 0.000103047 0.000001528 17 1 -0.002774371 -0.000101139 0.000001480 18 6 0.003040939 -0.000121538 0.000652534 19 1 -0.000884878 -0.000089064 0.000220634 20 1 0.001086898 -0.000035410 0.001110796 21 6 0.003037829 0.000105592 0.000649009 22 1 0.001086434 0.000032773 0.001109176 23 1 -0.000884257 0.000087338 0.000220723 ------------------------------------------------------------------- Cartesian Forces: Max 0.013940193 RMS 0.004414040 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 = 0.000005687 at pt 28 Maximum DWI gradient std dev = 0.007220510 at pt 73 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 = 0.27519 NET REACTION COORDINATE UP TO THIS POINT = 4.40923 # 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 1.348453 1.150401 -0.198818 2 6 0 0.040400 0.770763 -0.870948 3 6 0 0.040466 -0.770802 -0.871088 4 6 0 1.348537 -1.150279 -0.198734 5 8 0 1.947432 0.000121 0.282626 6 1 0 -0.034943 1.219264 -1.850626 7 1 0 -0.034439 -1.219079 -1.850910 8 8 0 1.803393 2.233110 -0.006122 9 8 0 1.803744 -2.232869 -0.006027 10 6 0 -1.115298 -1.288433 0.069739 11 6 0 -1.114900 1.288230 0.070522 12 6 0 -0.883872 0.658672 1.431278 13 6 0 -0.884216 -0.659808 1.430904 14 1 0 -1.085958 -2.367214 0.108598 15 1 0 -1.085041 2.366973 0.110042 16 1 0 -0.679383 1.262209 2.292872 17 1 0 -0.680045 -1.263946 2.292151 18 6 0 -2.451027 -0.778214 -0.532998 19 1 0 -2.549688 -1.160204 -1.542828 20 1 0 -3.278709 -1.162265 0.048230 21 6 0 -2.450953 0.778962 -0.532148 22 1 0 -3.278292 1.162467 0.049927 23 1 0 -2.550056 1.162078 -1.541507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518844 0.000000 3 C 2.419462 1.541565 0.000000 4 C 2.300680 2.419400 1.518918 0.000000 5 O 1.383368 2.358261 2.358368 1.383404 0.000000 6 H 2.155690 1.080093 2.219357 3.202734 3.157038 7 H 3.202535 2.219323 1.080099 2.155699 3.156935 8 O 1.190110 2.448372 3.588811 3.419257 2.256183 9 O 3.419206 3.588770 2.448493 1.190105 2.256150 10 C 3.477082 2.541814 1.577621 2.482266 3.329566 11 C 2.481864 1.577611 2.541872 3.476686 3.328978 12 C 2.807541 2.483362 2.863335 3.303467 3.125600 13 C 3.304189 2.863559 2.483249 2.807395 3.126065 14 H 4.288879 3.474924 2.185669 2.739005 3.851756 15 H 2.738127 2.185600 3.474912 4.288206 3.850671 16 H 3.214519 3.281670 3.829093 4.017543 3.540354 17 H 4.018557 3.829396 3.281525 3.214432 3.541143 18 C 4.274024 2.953092 2.514339 3.832343 4.540649 19 H 4.726602 3.299790 2.704028 4.123450 4.990264 20 H 5.178812 3.949427 3.466311 4.633847 5.358978 21 C 3.832044 2.514298 2.953611 4.274255 4.540511 22 H 4.633443 3.466289 3.949678 5.178627 5.358488 23 H 4.123266 2.704300 3.300953 4.727479 4.990491 6 7 8 9 10 6 H 0.000000 7 H 2.438343 0.000000 8 O 2.794559 4.324173 0.000000 9 O 4.324412 2.794687 4.465979 0.000000 10 C 3.338190 2.204985 4.574470 3.068958 0.000000 11 C 2.204966 3.338547 3.068404 4.574110 2.576663 12 C 3.435963 3.875596 3.430214 4.201207 2.387167 13 C 3.875645 3.435871 4.202055 3.429930 1.517017 14 H 4.219718 2.502714 5.433645 2.895093 1.079880 15 H 2.502831 4.220055 2.893866 5.432964 3.655753 16 H 4.193533 4.872747 3.520255 4.864814 3.411468 17 H 4.872894 4.193301 4.866099 3.519892 2.264766 18 C 3.400518 2.787679 5.238870 4.527338 1.551705 19 H 3.475709 2.534731 5.729342 4.739697 2.162010 20 H 4.449647 3.759688 6.112225 5.194272 2.167194 21 C 2.787356 3.401594 4.526666 5.239310 2.533844 22 H 3.759607 4.450565 5.193548 6.112162 3.268921 23 H 2.534683 3.477638 4.738885 5.730526 3.264911 11 12 13 14 15 11 C 0.000000 12 C 1.517028 0.000000 13 C 2.387197 1.318481 0.000000 14 H 3.655757 3.308521 2.168969 0.000000 15 H 1.079880 2.168969 3.308536 4.734188 0.000000 16 H 2.264772 1.071641 2.116387 4.255475 2.479881 17 H 3.411501 2.116390 1.071641 2.479894 4.255490 18 C 2.533705 2.894650 2.515120 2.190886 3.488785 19 H 3.264406 3.863750 3.444891 2.515270 4.161508 20 H 3.269173 3.311175 2.810311 2.502739 4.155902 21 C 1.551645 2.515006 2.894529 3.488867 2.190868 22 H 2.167143 2.809838 3.310496 4.155529 2.502958 23 H 2.161995 3.444857 3.863873 4.162010 2.515086 16 17 18 19 20 16 H 0.000000 17 H 2.526154 0.000000 18 C 3.909934 3.369537 0.000000 19 H 4.907007 4.267715 1.084162 0.000000 20 H 4.203925 3.434906 1.081840 1.750126 0.000000 21 C 3.369381 3.909764 1.557176 2.188970 2.188694 22 H 3.434397 4.203087 2.188701 2.909044 2.324733 23 H 4.267541 4.907083 2.188979 2.322283 2.908740 21 22 23 21 C 0.000000 22 H 1.081840 0.000000 23 H 1.084160 1.750140 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2890405 0.9392095 0.6898374 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 839.1654426612 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.04D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_IRC.chk" B after Tr= -0.000547 0.000000 0.000387 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=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) = -605.717142274 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0020 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 4.87D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.12D-02 5.73D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.90D-04 2.81D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.27D-06 4.52D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.61D-08 2.36D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.48D-10 2.50D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.34D-12 2.04D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 -0.002166462 -0.000457672 0.003526935 2 6 -0.003737703 -0.000854238 0.007739463 3 6 -0.003737374 0.000868680 0.007733902 4 6 -0.002174154 0.000457314 0.003525922 5 8 0.006272565 -0.000003227 -0.009453826 6 1 -0.000038360 -0.000490584 0.000486343 7 1 -0.000038420 0.000492611 0.000485871 8 8 0.000255723 -0.001207499 -0.001137340 9 8 0.000234345 0.001202912 -0.001137104 10 6 0.004079940 0.000230574 -0.004395997 11 6 0.004064967 -0.000226771 -0.004394593 12 6 -0.002398543 0.000274863 -0.002536858 13 6 -0.002390909 -0.000268110 -0.002538141 14 1 0.000435822 0.000036972 -0.000463319 15 1 0.000432944 -0.000036579 -0.000463042 16 1 -0.001903082 -0.000120104 -0.000190344 17 1 -0.001901693 0.000121451 -0.000190311 18 6 0.002201535 -0.000201039 0.000818129 19 1 -0.000509596 -0.000074681 0.000226425 20 1 0.000665220 0.000077789 0.000659699 21 6 0.002198022 0.000184519 0.000813932 22 1 0.000664403 -0.000079857 0.000658161 23 1 -0.000509192 0.000072675 0.000226093 ------------------------------------------------------------------- Cartesian Forces: Max 0.009453826 RMS 0.002517110 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 = 0.000003782 at pt 33 Maximum DWI gradient std dev = 0.013715787 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 = 0.27403 NET REACTION COORDINATE UP TO THIS POINT = 4.68326 # 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 1.345980 1.149341 -0.193042 2 6 0 0.036069 0.769068 -0.857771 3 6 0 0.036137 -0.769072 -0.857924 4 6 0 1.346047 -1.149218 -0.192963 5 8 0 1.959458 0.000116 0.266871 6 1 0 -0.033024 1.210014 -1.841500 7 1 0 -0.032521 -1.209774 -1.841799 8 8 0 1.803378 2.231834 -0.007305 9 8 0 1.803687 -2.231601 -0.007209 10 6 0 -1.109926 -1.289201 0.063770 11 6 0 -1.109562 1.289007 0.064558 12 6 0 -0.891670 0.658791 1.426631 13 6 0 -0.891995 -0.659910 1.426253 14 1 0 -1.078651 -2.367933 0.101108 15 1 0 -1.077812 2.367701 0.102560 16 1 0 -0.720152 1.262332 2.295204 17 1 0 -0.720776 -1.264039 2.294476 18 6 0 -2.447201 -0.778627 -0.531050 19 1 0 -2.559474 -1.162122 -1.538888 20 1 0 -3.267623 -1.160124 0.061871 21 6 0 -2.447137 0.779334 -0.530212 22 1 0 -3.267230 1.160270 0.063523 23 1 0 -2.559833 1.163934 -1.537580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517346 0.000000 3 C 2.416209 1.538140 0.000000 4 C 2.298559 2.416161 1.517415 0.000000 5 O 1.381519 2.357018 2.357112 1.381553 0.000000 6 H 2.150057 1.080245 2.211105 3.191471 3.143098 7 H 3.191252 2.211071 1.080251 2.150065 3.142977 8 O 1.189749 2.446704 3.584987 3.416889 2.253907 9 O 3.416841 3.584961 2.446822 1.189745 2.253874 10 C 3.470435 2.529628 1.559973 2.473320 3.335373 11 C 2.472964 1.559967 2.529681 3.470054 3.334824 12 C 2.805540 2.468067 2.849352 3.301418 3.147671 13 C 3.302126 2.849570 2.467957 2.805373 3.148108 14 H 4.282123 3.464509 2.172291 2.729635 3.855547 15 H 2.728837 2.172232 3.464500 4.281489 3.854539 16 H 3.236206 3.279699 3.826328 4.034319 3.589935 17 H 4.035297 3.826617 3.279563 3.236092 3.590672 18 C 4.268434 2.944272 2.504776 3.826274 4.545521 19 H 4.733575 3.306094 2.712083 4.130953 5.003230 20 H 5.165650 3.934705 3.451634 4.620716 5.358224 21 C 3.826006 2.504738 2.944758 4.268641 4.545393 22 H 4.620352 3.451609 3.934928 5.165448 5.357759 23 H 4.130784 2.712336 3.307190 4.734403 5.003450 6 7 8 9 10 6 H 0.000000 7 H 2.419789 0.000000 8 O 2.789401 4.310518 0.000000 9 O 4.310782 2.789536 4.463436 0.000000 10 C 3.322025 2.190503 4.570567 3.063054 0.000000 11 C 2.190486 3.322367 3.062566 4.570213 2.578208 12 C 3.423711 3.861646 3.434228 4.204190 2.387404 13 C 3.861691 3.423625 4.205034 3.433908 1.516529 14 H 4.203423 2.492109 5.429153 2.887592 1.079830 15 H 2.492226 4.203748 2.886484 5.428505 3.657249 16 H 4.193709 4.868155 3.551012 4.886557 3.411970 17 H 4.868289 4.193496 4.887809 3.550611 2.264535 18 C 3.391198 2.781120 5.234941 4.522786 1.550097 19 H 3.478729 2.545489 5.735779 4.746261 2.164682 20 H 4.438807 3.753972 6.101248 5.183726 2.161555 21 C 2.780809 3.392223 4.522175 5.235338 2.533729 22 H 3.753888 4.439674 5.183082 6.101147 3.264027 23 H 2.545438 3.480567 4.745500 5.736898 3.268704 11 12 13 14 15 11 C 0.000000 12 C 1.516539 0.000000 13 C 2.387431 1.318701 0.000000 14 H 3.657252 3.309536 2.169836 0.000000 15 H 1.079830 2.169836 3.309550 4.735634 0.000000 16 H 2.264537 1.071494 2.116511 4.256923 2.481420 17 H 3.411998 2.116515 1.071493 2.481434 4.256936 18 C 2.533601 2.884157 2.502758 2.190535 3.489422 19 H 3.268228 3.858963 3.438716 2.517221 4.165252 20 H 3.264273 3.288795 2.784845 2.500387 4.152406 21 C 1.550040 2.502647 2.884033 3.489499 2.190516 22 H 2.161505 2.784390 3.288136 4.152048 2.500592 23 H 2.164666 3.438675 3.859068 4.165727 2.517042 16 17 18 19 20 16 H 0.000000 17 H 2.526371 0.000000 18 C 3.890491 3.346605 0.000000 19 H 4.895032 4.252749 1.084164 0.000000 20 H 4.164814 3.388473 1.081752 1.750403 0.000000 21 C 3.346452 3.890316 1.557961 2.190730 2.187523 22 H 3.387982 4.163995 2.187530 2.908977 2.320396 23 H 4.252569 4.895083 2.190738 2.326057 2.908687 21 22 23 21 C 0.000000 22 H 1.081752 0.000000 23 H 1.084162 1.750415 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2938520 0.9409298 0.6899122 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 840.2790959991 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.01D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_IRC.chk" B after Tr= -0.000605 0.000000 0.000445 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=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) = -605.718470817 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-01 5.04D-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 5.81D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.90D-04 2.76D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.23D-06 4.49D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.59D-08 2.43D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.45D-10 2.46D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.31D-12 1.99D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.16D-14 1.02D-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 0.000022493 -0.000296724 0.001298661 2 6 -0.000284171 -0.000505944 0.003117906 3 6 -0.000283283 0.000518393 0.003113144 4 6 0.000017683 0.000298560 0.001295783 5 8 0.005794877 -0.000002285 -0.007096203 6 1 0.000109445 -0.000191421 0.000220151 7 1 0.000109351 0.000193035 0.000219718 8 8 -0.000167753 -0.000238444 -0.000188653 9 8 -0.000189479 0.000234299 -0.000188604 10 6 0.000653874 -0.000614060 -0.000807541 11 6 0.000642837 0.000616595 -0.000805528 12 6 -0.003157549 0.000256011 -0.000657925 13 6 -0.003150426 -0.000250370 -0.000659792 14 1 0.000110616 -0.000038829 -0.000109966 15 1 0.000108350 0.000039143 -0.000109784 16 1 -0.001011991 -0.000212469 -0.000218469 17 1 -0.001010594 0.000213100 -0.000218276 18 6 0.000798178 -0.000179613 0.000540101 19 1 -0.000186149 -0.000016281 0.000139756 20 1 0.000233097 0.000070778 0.000221275 21 6 0.000794517 0.000164387 0.000535228 22 1 0.000232046 -0.000072180 0.000220019 23 1 -0.000185968 0.000014317 0.000138999 ------------------------------------------------------------------- Cartesian Forces: Max 0.007096203 RMS 0.001405599 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 = 0.000000861 at pt 32 Maximum DWI gradient std dev = 0.024982637 at pt 36 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 = 0.26950 NET REACTION COORDINATE UP TO THIS POINT = 4.95276 # 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 1.348309 1.148745 -0.190900 2 6 0 0.036253 0.768047 -0.848676 3 6 0 0.036324 -0.768003 -0.848849 4 6 0 1.348360 -1.148611 -0.190836 5 8 0 1.976931 0.000110 0.247248 6 1 0 -0.029019 1.204996 -1.834641 7 1 0 -0.028524 -1.204684 -1.834967 8 8 0 1.803018 2.232298 -0.006542 9 8 0 1.803259 -2.232076 -0.006447 10 6 0 -1.109281 -1.291050 0.062893 11 6 0 -1.108959 1.290863 0.063687 12 6 0 -0.904843 0.658932 1.425857 13 6 0 -0.905137 -0.660032 1.425474 14 1 0 -1.076856 -2.369722 0.099685 15 1 0 -1.076119 2.369501 0.101144 16 1 0 -0.755112 1.261088 2.299014 17 1 0 -0.755676 -1.262767 2.298276 18 6 0 -2.445764 -0.779106 -0.529974 19 1 0 -2.564337 -1.162847 -1.536896 20 1 0 -3.263603 -1.158542 0.067702 21 6 0 -2.445715 0.779754 -0.529159 22 1 0 -3.263252 1.158624 0.069288 23 1 0 -2.564690 1.164565 -1.535623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516275 0.000000 3 C 2.414151 1.536051 0.000000 4 C 2.297356 2.414116 1.516338 0.000000 5 O 1.380761 2.357330 2.357410 1.380790 0.000000 6 H 2.145247 1.080422 2.206532 3.184138 3.132067 7 H 3.183906 2.206499 1.080428 2.145255 3.131932 8 O 1.189469 2.444316 3.582248 3.416318 2.253290 9 O 3.416278 3.582234 2.444424 1.189466 2.253260 10 C 3.472284 2.526477 1.554754 2.474806 3.350490 11 C 2.474506 1.554752 2.526525 3.471921 3.349993 12 C 2.816117 2.463954 2.845387 3.310262 3.182418 13 C 3.310945 2.845590 2.463848 2.815922 3.182816 14 H 4.283162 3.461791 2.168960 2.730785 3.868267 15 H 2.730089 2.168913 3.461784 4.282576 3.867359 16 H 3.261391 3.282880 3.827874 4.053468 3.641959 17 H 4.054397 3.828141 3.282750 3.261238 3.642624 18 C 4.269259 2.942051 2.502512 3.827130 4.557574 19 H 4.739617 3.311355 2.718961 4.137787 5.015851 20 H 5.163350 3.929446 3.447043 4.619214 5.370094 21 C 3.826904 2.502478 2.942494 4.269433 4.557461 22 H 4.618906 3.447020 3.929640 5.163135 5.369669 23 H 4.137644 2.719197 3.312364 4.740380 5.016065 6 7 8 9 10 6 H 0.000000 7 H 2.409680 0.000000 8 O 2.784539 4.302387 0.000000 9 O 4.302674 2.784681 4.464374 0.000000 10 C 3.316300 2.185719 4.571683 3.061573 0.000000 11 C 2.185703 3.316622 3.061184 4.571327 2.581913 12 C 3.419957 3.856679 3.443800 4.212272 2.387864 13 C 3.856716 3.419878 4.213116 3.443418 1.515416 14 H 4.197403 2.489817 5.429876 2.885354 1.079787 15 H 2.489931 4.197711 2.884415 5.429263 3.660900 16 H 4.197316 4.868034 3.578110 4.905365 3.411609 17 H 4.868150 4.197120 4.906585 3.577632 2.263354 18 C 3.388137 2.779779 5.233993 4.520995 1.549117 19 H 3.481835 2.553614 5.739581 4.749887 2.166322 20 H 4.434834 3.753400 6.097045 5.179871 2.158398 21 C 2.779485 3.389092 4.520481 5.234322 2.534720 22 H 3.753314 4.435637 5.179346 6.096894 3.261983 23 H 2.553561 3.483545 4.749213 5.740604 3.271623 11 12 13 14 15 11 C 0.000000 12 C 1.515423 0.000000 13 C 2.387885 1.318964 0.000000 14 H 3.660903 3.310750 2.170310 0.000000 15 H 1.079787 2.170310 3.310763 4.739223 0.000000 16 H 2.263355 1.071174 2.115722 4.257152 2.482389 17 H 3.411630 2.115725 1.071173 2.482399 4.257163 18 C 2.534611 2.875355 2.492286 2.190991 3.491126 19 H 3.271190 3.853662 3.432405 2.519434 4.168387 20 H 3.262222 3.272850 2.766662 2.499969 4.151300 21 C 1.549069 2.492183 2.875231 3.491192 2.190975 22 H 2.158355 2.766237 3.272225 4.150961 2.500158 23 H 2.166310 3.432364 3.853747 4.168822 2.519270 16 17 18 19 20 16 H 0.000000 17 H 2.523855 0.000000 18 C 3.876063 3.330064 0.000000 19 H 4.884973 4.241437 1.084070 0.000000 20 H 4.138343 3.357979 1.081688 1.750350 0.000000 21 C 3.329922 3.875888 1.558860 2.191644 2.186818 22 H 3.357520 4.137567 2.186824 2.908185 2.317167 23 H 4.241265 4.885003 2.191650 2.327413 2.907913 21 22 23 21 C 0.000000 22 H 1.081688 0.000000 23 H 1.084069 1.750361 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2956016 0.9391783 0.6882636 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 840.2533156014 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.01D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_IRC.chk" B after Tr= -0.000602 0.000000 0.000367 Rot= 1.000000 0.000000 0.000093 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=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) = -605.719242872 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-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= 2.17D-02 5.86D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.94D-04 2.72D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.26D-06 4.40D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.61D-08 2.49D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.47D-10 2.44D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.32D-12 1.97D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000867181 -0.000039471 0.000096530 2 6 0.000179455 -0.000126701 0.001520660 3 6 0.000179891 0.000136501 0.001516324 4 6 0.000863756 0.000041853 0.000092842 5 8 0.004760057 -0.000001487 -0.005526188 6 1 0.000047375 -0.000058661 0.000109702 7 1 0.000047186 0.000059924 0.000109244 8 8 -0.000053283 0.000314728 0.000493533 9 8 -0.000073276 -0.000317334 0.000493026 10 6 -0.000133332 -0.000278342 0.000190430 11 6 -0.000142196 0.000279706 0.000191291 12 6 -0.002759832 0.000103750 0.000400896 13 6 -0.002753389 -0.000099846 0.000399592 14 1 -0.000002668 -0.000020886 0.000010029 15 1 -0.000004457 0.000021078 0.000010051 16 1 -0.000540098 -0.000095682 -0.000055006 17 1 -0.000538903 0.000095901 -0.000054770 18 6 0.000044841 -0.000087592 -0.000030482 19 1 -0.000038723 -0.000001010 0.000014614 20 1 0.000024093 0.000015162 0.000020304 21 6 0.000041704 0.000075202 -0.000035634 22 1 0.000023198 -0.000016138 0.000019209 23 1 -0.000038579 -0.000000655 0.000013802 ------------------------------------------------------------------- Cartesian Forces: Max 0.005526188 RMS 0.001053602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000231 at pt 46 Maximum DWI gradient std dev = 0.018141983 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 = 0.27095 NET REACTION COORDINATE UP TO THIS POINT = 5.22371 # 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 1.352790 1.148966 -0.191523 2 6 0 0.036938 0.767699 -0.841557 3 6 0 0.037011 -0.767605 -0.841751 4 6 0 1.352823 -1.148819 -0.191480 5 8 0 1.995004 0.000105 0.226105 6 1 0 -0.027853 1.202300 -1.828816 7 1 0 -0.027373 -1.201915 -1.829171 8 8 0 1.803167 2.233713 -0.003885 9 8 0 1.803330 -2.233501 -0.003794 10 6 0 -1.110564 -1.291913 0.064639 11 6 0 -1.110286 1.291732 0.065435 12 6 0 -0.918439 0.659023 1.428514 13 6 0 -0.918700 -0.660105 1.428127 14 1 0 -1.077916 -2.370564 0.101469 15 1 0 -1.077285 2.370350 0.102929 16 1 0 -0.782858 1.260602 2.304212 17 1 0 -0.783354 -1.262256 2.303466 18 6 0 -2.445844 -0.779430 -0.531139 19 1 0 -2.564413 -1.163066 -1.538064 20 1 0 -3.264137 -1.158194 0.066324 21 6 0 -2.445811 0.780016 -0.530353 22 1 0 -3.263834 1.158218 0.067835 23 1 0 -2.564754 1.164681 -1.536839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516368 0.000000 3 C 2.413984 1.535304 0.000000 4 C 2.297784 2.413958 1.516423 0.000000 5 O 1.380845 2.358627 2.358693 1.380869 0.000000 6 H 2.142369 1.080628 2.204321 3.180392 3.124088 7 H 3.180154 2.204290 1.080633 2.142380 3.123943 8 O 1.189422 2.443451 3.581793 3.417531 2.253597 9 O 3.417500 3.581785 2.443544 1.189419 2.253572 10 C 3.477301 2.525857 1.553502 2.480796 3.367482 11 C 2.480555 1.553503 2.525896 3.476953 3.367038 12 C 2.832499 2.465315 2.846447 3.324350 3.219955 13 C 3.325007 2.846635 2.465215 2.832275 3.220311 14 H 4.287338 3.461342 2.168456 2.736233 3.883097 15 H 2.735644 2.168419 3.461335 4.286800 3.882292 16 H 3.286663 3.287991 3.831827 4.073686 3.691057 17 H 4.074565 3.832071 3.287868 3.286469 3.691648 18 C 4.273601 2.941798 2.502236 3.831669 4.571895 19 H 4.743747 3.313609 2.721882 4.142249 5.025290 20 H 5.167735 3.928156 3.445974 4.624162 5.387555 21 C 3.831488 2.502208 2.942194 4.273741 4.571797 22 H 4.623913 3.445954 3.928323 5.167513 5.387175 23 H 4.142134 2.722098 3.314522 4.744437 5.025495 6 7 8 9 10 6 H 0.000000 7 H 2.404215 0.000000 8 O 2.783311 4.299545 0.000000 9 O 4.299845 2.783459 4.467214 0.000000 10 C 3.313387 2.183556 4.574337 3.063013 0.000000 11 C 2.183540 3.313686 3.062734 4.573972 2.583646 12 C 3.420306 3.856112 3.455222 4.222112 2.388142 13 C 3.856142 3.420236 4.222961 3.454768 1.514957 14 H 4.194519 2.489327 5.432413 2.886424 1.079773 15 H 2.489434 4.194807 2.885668 5.431830 3.662615 16 H 4.201827 4.870278 3.600248 4.921790 3.411512 17 H 4.870377 4.201648 4.922983 3.599681 2.262807 18 C 3.384952 2.777118 5.235563 4.521935 1.549375 19 H 3.480464 2.553982 5.741739 4.751525 2.167702 20 H 4.431367 3.751194 6.098158 5.180775 2.157721 21 C 2.776841 3.385827 4.521528 5.235814 2.535703 22 H 3.751106 4.432104 5.180380 6.097954 3.261860 23 H 2.553925 3.482031 4.750949 5.742650 3.273264 11 12 13 14 15 11 C 0.000000 12 C 1.514962 0.000000 13 C 2.388159 1.319128 0.000000 14 H 3.662617 3.311326 2.170494 0.000000 15 H 1.079774 2.170496 3.311338 4.740915 0.000000 16 H 2.262808 1.071040 2.115441 4.257288 2.482716 17 H 3.411529 2.115444 1.071039 2.482722 4.257299 18 C 2.535612 2.870950 2.486992 2.191604 3.492294 19 H 3.272878 3.850951 3.429231 2.521069 4.170064 20 H 3.262087 3.264986 2.757476 2.500128 4.151420 21 C 1.549336 2.486899 2.870829 3.492348 2.191591 22 H 2.157684 2.757086 3.264406 4.151106 2.500299 23 H 2.167695 3.429193 3.851021 4.170456 2.520921 16 17 18 19 20 16 H 0.000000 17 H 2.522858 0.000000 18 C 3.868652 3.321443 0.000000 19 H 4.879671 4.235489 1.084035 0.000000 20 H 4.124980 3.342143 1.081678 1.750342 0.000000 21 C 3.321315 3.868485 1.559447 2.192058 2.186856 22 H 3.341723 4.124261 2.186861 2.907999 2.316412 23 H 4.235331 4.879688 2.192063 2.327748 2.907751 21 22 23 21 C 0.000000 22 H 1.081678 0.000000 23 H 1.084034 1.750352 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2953983 0.9356805 0.6859568 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 839.6325985557 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.04D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_IRC.chk" B after Tr= -0.000568 0.000000 0.000237 Rot= 1.000000 0.000000 0.000114 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=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) = -605.719831338 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 5.20D-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= 2.21D-02 5.90D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.99D-04 2.68D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.31D-06 4.31D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.65D-08 2.53D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.50D-10 2.43D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.35D-12 1.95D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-14 9.98D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000797320 0.000058426 -0.000164273 2 6 0.000084604 -0.000047892 0.001108468 3 6 0.000084699 0.000055592 0.001104889 4 6 0.000794542 -0.000056448 -0.000167703 5 8 0.003651612 -0.000001123 -0.004715680 6 1 0.000002292 -0.000031093 0.000078995 7 1 0.000002078 0.000032095 0.000078610 8 8 0.000067537 0.000266778 0.000687538 9 8 0.000050784 -0.000268181 0.000686406 10 6 -0.000271360 -0.000083848 0.000408899 11 6 -0.000278468 0.000084651 0.000409041 12 6 -0.002099069 0.000040145 0.000609894 13 6 -0.002093578 -0.000037394 0.000609203 14 1 -0.000023771 -0.000006845 0.000034098 15 1 -0.000025201 0.000006945 0.000034048 16 1 -0.000346892 -0.000035774 0.000013989 17 1 -0.000345928 0.000035905 0.000014184 18 6 -0.000027282 -0.000040871 -0.000329339 19 1 0.000023862 -0.000002407 -0.000031370 20 1 -0.000020778 0.000001175 -0.000051198 21 6 -0.000029662 0.000031058 -0.000334354 22 1 -0.000021410 -0.000001890 -0.000052276 23 1 0.000024070 0.000000995 -0.000032070 ------------------------------------------------------------------- Cartesian Forces: Max 0.004715680 RMS 0.000859677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000121 at pt 70 Maximum DWI gradient std dev = 0.009788091 at pt 35 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 = 0.27484 NET REACTION COORDINATE UP TO THIS POINT = 5.49855 # 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 1.357270 1.149432 -0.192999 2 6 0 0.037099 0.767570 -0.834611 3 6 0 0.037171 -0.767429 -0.834828 4 6 0 1.357285 -1.149270 -0.192978 5 8 0 2.012250 0.000100 0.203554 6 1 0 -0.028663 1.200071 -1.822956 7 1 0 -0.028200 -1.199614 -1.823342 8 8 0 1.803696 2.234920 -0.000180 9 8 0 1.803782 -2.234716 -0.000095 10 6 0 -1.112504 -1.292315 0.067534 11 6 0 -1.112270 1.292139 0.068331 12 6 0 -0.931144 0.659086 1.432483 13 6 0 -0.931370 -0.660152 1.432093 14 1 0 -1.079976 -2.370959 0.104565 15 1 0 -1.079450 2.370751 0.106023 16 1 0 -0.806470 1.260511 2.309864 17 1 0 -0.806898 -1.262143 2.309114 18 6 0 -2.445839 -0.779653 -0.533838 19 1 0 -2.561111 -1.163215 -1.541172 20 1 0 -3.266251 -1.158182 0.060859 21 6 0 -2.445820 0.780178 -0.533086 22 1 0 -3.265998 1.158158 0.062284 23 1 0 -2.561434 1.164723 -1.540005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516686 0.000000 3 C 2.414325 1.534999 0.000000 4 C 2.298703 2.414304 1.516732 0.000000 5 O 1.381021 2.359665 2.359719 1.381039 0.000000 6 H 2.140125 1.080836 2.202677 3.177591 3.116408 7 H 3.177352 2.202650 1.080841 2.140138 3.116257 8 O 1.189437 2.443411 3.582087 3.418947 2.253758 9 O 3.418924 3.582082 2.443486 1.189435 2.253738 10 C 3.482785 2.525585 1.552905 2.487606 3.384217 11 C 2.487425 1.552908 2.525615 3.482450 3.383825 12 C 2.849468 2.467586 2.848382 3.339039 3.257008 13 C 3.339669 2.848556 2.467491 2.849217 3.257322 14 H 4.292070 3.461253 2.168360 2.742498 3.897894 15 H 2.742013 2.168332 3.461245 4.291576 3.897192 16 H 3.310352 3.292768 3.835800 4.093055 3.737695 17 H 4.093884 3.836023 3.292653 3.310119 3.738213 18 C 4.277988 2.940977 2.501217 3.836217 4.585447 19 H 4.745484 3.313285 2.721514 4.143869 5.031203 20 H 5.173633 3.927151 3.444930 4.630508 5.405975 21 C 3.836079 2.501192 2.941323 4.278090 4.585363 22 H 4.630319 3.444913 3.927292 5.173406 5.405641 23 H 4.143778 2.721706 3.314096 4.746094 5.031394 6 7 8 9 10 6 H 0.000000 7 H 2.399685 0.000000 8 O 2.784056 4.298347 0.000000 9 O 4.298655 2.784210 4.469636 0.000000 10 C 3.310687 2.181678 4.577138 3.065520 0.000000 11 C 2.181661 3.310961 3.065353 4.576761 2.584454 12 C 3.421260 3.856225 3.466284 4.231570 2.388293 13 C 3.856248 3.421197 4.232427 3.465757 1.514748 14 H 4.191998 2.488997 5.435132 2.888871 1.079769 15 H 2.489097 4.192264 2.888297 5.434575 3.663418 16 H 4.205810 4.872505 3.619218 4.936187 3.411542 17 H 4.872591 4.205647 4.937356 3.618562 2.262517 18 C 3.379921 2.772033 5.237460 4.523424 1.549921 19 H 3.475315 2.548839 5.742258 4.751349 2.168655 20 H 4.426295 3.746586 6.100921 5.183423 2.157931 21 C 2.771772 3.380713 4.523124 5.237631 2.536475 22 H 3.746494 4.426963 5.183157 6.100668 3.262267 23 H 2.548772 3.476728 4.750867 5.743049 3.274235 11 12 13 14 15 11 C 0.000000 12 C 1.514752 0.000000 13 C 2.388307 1.319238 0.000000 14 H 3.663419 3.311599 2.170547 0.000000 15 H 1.079770 2.170550 3.311610 4.741710 0.000000 16 H 2.262518 1.071006 2.115426 4.257431 2.482753 17 H 3.411556 2.115428 1.071005 2.482756 4.257441 18 C 2.536402 2.868918 2.484509 2.192121 3.493063 19 H 3.273897 3.849701 3.427745 2.522074 4.171030 20 H 3.262478 3.261371 2.753178 2.500508 4.151808 21 C 1.549891 2.484425 2.868804 3.493106 2.192111 22 H 2.157900 2.752828 3.260845 4.151523 2.500657 23 H 2.168652 3.427710 3.849758 4.171375 2.521942 16 17 18 19 20 16 H 0.000000 17 H 2.522654 0.000000 18 C 3.864769 3.316821 0.000000 19 H 4.876853 4.232227 1.084034 0.000000 20 H 4.118085 3.333748 1.081677 1.750357 0.000000 21 C 3.316708 3.864614 1.559831 2.192330 2.187034 22 H 3.333372 4.117435 2.187037 2.908043 2.316340 23 H 4.232087 4.876862 2.192334 2.327938 2.907820 21 22 23 21 C 0.000000 22 H 1.081677 0.000000 23 H 1.084033 1.750367 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2947819 0.9319550 0.6837181 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 838.9337051013 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_IRC.chk" B after Tr= -0.000509 0.000000 0.000157 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=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) = -605.720308600 A.U. after 11 cycles NFock= 11 Conv=0.94D-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 5.18D-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= 2.23D-02 5.92D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.03D-04 2.65D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.37D-06 4.20D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.68D-08 2.57D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.52D-10 2.41D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.37D-12 1.93D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.20D-14 9.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 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 0.000612328 0.000057209 -0.000177990 2 6 0.000006276 -0.000024860 0.000897393 3 6 0.000006180 0.000030728 0.000894616 4 6 0.000610073 -0.000055713 -0.000180889 5 8 0.002723650 -0.000000887 -0.003991101 6 1 -0.000010949 -0.000022936 0.000065517 7 1 -0.000011149 0.000023713 0.000065236 8 8 0.000082526 0.000130787 0.000681279 9 8 0.000069540 -0.000131610 0.000679652 10 6 -0.000267512 -0.000041705 0.000424789 11 6 -0.000273024 0.000042265 0.000424568 12 6 -0.001563005 0.000021432 0.000567443 13 6 -0.001558614 -0.000019311 0.000567120 14 1 -0.000025278 -0.000003524 0.000036653 15 1 -0.000026391 0.000003581 0.000036566 16 1 -0.000238936 -0.000019655 0.000023937 17 1 -0.000238183 0.000019753 0.000024118 18 6 0.000025851 -0.000027072 -0.000405156 19 1 0.000048733 -0.000000562 -0.000036381 20 1 -0.000022454 0.000000251 -0.000074826 21 6 0.000024198 0.000019503 -0.000409730 22 1 -0.000022858 -0.000000766 -0.000075862 23 1 0.000048998 -0.000000620 -0.000036951 ------------------------------------------------------------------- Cartesian Forces: Max 0.003991101 RMS 0.000694236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 70 Maximum DWI gradient std dev = 0.008494264 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 = 0.27542 NET REACTION COORDINATE UP TO THIS POINT = 5.77398 # 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 1.361391 1.149880 -0.194730 2 6 0 0.036845 0.767534 -0.827599 3 6 0 0.036917 -0.767347 -0.827836 4 6 0 1.361388 -1.149704 -0.194732 5 8 0 2.028573 0.000095 0.180011 6 1 0 -0.030396 1.197940 -1.816979 7 1 0 -0.029953 -1.197415 -1.817394 8 8 0 1.804291 2.235725 0.004197 9 8 0 1.804304 -2.235528 0.004269 10 6 0 -1.114655 -1.292633 0.070966 11 6 0 -1.114463 1.292460 0.071759 12 6 0 -0.943003 0.659136 1.436880 13 6 0 -0.943195 -0.660186 1.436489 14 1 0 -1.082382 -2.371273 0.108274 15 1 0 -1.081957 2.371070 0.109726 16 1 0 -0.827411 1.260501 2.315533 17 1 0 -0.827772 -1.262109 2.314781 18 6 0 -2.445423 -0.779836 -0.537336 19 1 0 -2.555726 -1.163312 -1.545266 20 1 0 -3.268867 -1.158239 0.053225 21 6 0 -2.445416 0.780303 -0.536621 22 1 0 -3.268660 1.158176 0.054556 23 1 0 -2.556022 1.164709 -1.544163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516948 0.000000 3 C 2.414708 1.534881 0.000000 4 C 2.299584 2.414691 1.516985 0.000000 5 O 1.381148 2.360343 2.360385 1.381161 0.000000 6 H 2.138007 1.081039 2.201202 3.174930 3.108401 7 H 3.174693 2.201177 1.081043 2.138022 3.108245 8 O 1.189451 2.443632 3.582504 3.420069 2.253721 9 O 3.420053 3.582498 2.443688 1.189449 2.253706 10 C 3.488161 2.525403 1.552382 2.494357 3.400430 11 C 2.494233 1.552387 2.525421 3.487839 3.400088 12 C 2.865869 2.469761 2.850270 3.353249 3.293071 13 C 3.353853 2.850431 2.469671 2.865592 3.293344 14 H 4.296784 3.461305 2.168343 2.748828 3.912361 15 H 2.748444 2.168324 3.461296 4.296334 3.911759 16 H 3.332342 3.296852 3.839271 4.111127 3.782291 17 H 4.111906 3.839474 3.296744 3.332073 3.782738 18 C 4.281707 2.939432 2.499312 3.840051 4.597773 19 H 4.745378 3.311290 2.719060 4.143418 5.034470 20 H 5.179592 3.925835 3.443438 4.636897 5.424083 21 C 3.839954 2.499290 2.939728 4.281772 4.597701 22 H 4.636764 3.443423 3.925951 5.179363 5.423796 23 H 4.143346 2.719223 3.311993 4.745901 5.034641 6 7 8 9 10 6 H 0.000000 7 H 2.395355 0.000000 8 O 2.785634 4.297569 0.000000 9 O 4.297880 2.785792 4.471253 0.000000 10 C 3.308007 2.179805 4.579740 3.068196 0.000000 11 C 2.179786 3.308253 3.068133 4.579351 2.585093 12 C 3.422099 3.856260 3.476469 4.240183 2.388429 13 C 3.856279 3.422044 4.241043 3.475875 1.514610 14 H 4.189577 2.488724 5.437660 2.891747 1.079767 15 H 2.488817 4.189820 2.891346 5.437129 3.664055 16 H 4.209133 4.874257 3.635821 4.948746 3.411611 17 H 4.874330 4.208987 4.949889 3.635084 2.262287 18 C 3.373639 2.765396 5.238983 4.524661 1.550463 19 H 3.467943 2.540619 5.741432 4.749797 2.169243 20 H 4.420060 3.740496 6.103960 5.186522 2.158472 21 C 2.765150 3.374345 4.524461 5.239076 2.537154 22 H 3.740398 4.420659 5.186375 6.103664 3.262893 23 H 2.540535 3.469195 4.749403 5.742099 3.274860 11 12 13 14 15 11 C 0.000000 12 C 1.514613 0.000000 13 C 2.388440 1.319322 0.000000 14 H 3.664055 3.311797 2.170564 0.000000 15 H 1.079768 2.170568 3.311808 4.742343 0.000000 16 H 2.262287 1.070996 2.115458 4.257556 2.482688 17 H 3.411622 2.115460 1.070995 2.482689 4.257566 18 C 2.537097 2.868003 2.483343 2.192570 3.493700 19 H 3.274573 3.849077 3.426990 2.522718 4.171673 20 H 3.263085 3.259908 2.751405 2.501039 4.152323 21 C 1.550441 2.483271 2.867898 3.493734 2.192562 22 H 2.158447 2.751099 3.259443 4.152072 2.501165 23 H 2.169243 3.426960 3.849122 4.171970 2.522603 16 17 18 19 20 16 H 0.000000 17 H 2.522611 0.000000 18 C 3.862616 3.314205 0.000000 19 H 4.875214 4.230313 1.084041 0.000000 20 H 4.114492 3.329319 1.081670 1.750363 0.000000 21 C 3.314108 3.862475 1.560139 2.192527 2.187221 22 H 3.328992 4.113920 2.187223 2.908095 2.316415 23 H 4.230192 4.875218 2.192531 2.328022 2.907900 21 22 23 21 C 0.000000 22 H 1.081670 0.000000 23 H 1.084040 1.750371 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2941498 0.9283959 0.6816861 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 838.2766321011 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.09D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_IRC.chk" B after Tr= -0.000450 0.000000 0.000111 Rot= 1.000000 0.000000 0.000134 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=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) = -605.720686966 A.U. after 11 cycles NFock= 11 Conv=0.97D-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 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= 2.26D-02 5.93D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.08D-04 2.62D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.41D-06 4.08D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.71D-08 2.60D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.54D-10 2.39D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.39D-12 1.92D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-14 9.78D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000460914 0.000039628 -0.000145369 2 6 -0.000017423 -0.000018132 0.000702269 3 6 -0.000017619 0.000022322 0.000700252 4 6 0.000459216 -0.000038633 -0.000147733 5 8 0.001964812 -0.000000687 -0.003230166 6 1 -0.000011745 -0.000017583 0.000052498 7 1 -0.000011924 0.000018149 0.000052313 8 8 0.000052813 0.000036646 0.000606153 9 8 0.000043549 -0.000037184 0.000604145 10 6 -0.000219029 -0.000029219 0.000363810 11 6 -0.000223112 0.000029668 0.000363329 12 6 -0.001145021 0.000013004 0.000457937 13 6 -0.001141703 -0.000011239 0.000457876 14 1 -0.000021189 -0.000002461 0.000031630 15 1 -0.000022010 0.000002497 0.000031515 16 1 -0.000167194 -0.000013245 0.000020310 17 1 -0.000166632 0.000013332 0.000020486 18 6 0.000055975 -0.000022029 -0.000366500 19 1 0.000050860 0.000001209 -0.000028224 20 1 -0.000014699 0.000001201 -0.000073256 21 6 0.000054921 0.000016480 -0.000370432 22 1 -0.000014907 -0.000001563 -0.000074197 23 1 0.000051146 -0.000002162 -0.000028645 ------------------------------------------------------------------- Cartesian Forces: Max 0.003230166 RMS 0.000541730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000097 at pt 70 Maximum DWI gradient std dev = 0.009596258 at pt 36 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 = 0.27558 NET REACTION COORDINATE UP TO THIS POINT = 6.04955 # 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 1.365226 1.150256 -0.196578 2 6 0 0.036402 0.767533 -0.820636 3 6 0 0.036471 -0.767306 -0.820893 4 6 0 1.365208 -1.150068 -0.196605 5 8 0 2.044146 0.000089 0.155705 6 1 0 -0.032493 1.195850 -1.811026 7 1 0 -0.032073 -1.195264 -1.811466 8 8 0 1.804787 2.236188 0.009188 9 8 0 1.804735 -2.235998 0.009241 10 6 0 -1.116820 -1.292938 0.074593 11 6 0 -1.116667 1.292769 0.075379 12 6 0 -0.954245 0.659180 1.441362 13 6 0 -0.954404 -0.660211 1.440972 14 1 0 -1.084849 -2.371574 0.112214 15 1 0 -1.084518 2.371377 0.113654 16 1 0 -0.846709 1.260509 2.321061 17 1 0 -0.847006 -1.262089 2.320312 18 6 0 -2.444695 -0.780003 -0.541148 19 1 0 -2.549320 -1.163377 -1.549730 20 1 0 -3.271547 -1.158308 0.044668 21 6 0 -2.444696 0.780414 -0.540475 22 1 0 -3.271385 1.158216 0.045895 23 1 0 -2.549582 1.164662 -1.548697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517135 0.000000 3 C 2.415037 1.534839 0.000000 4 C 2.300324 2.415022 1.517162 0.000000 5 O 1.381274 2.360772 2.360804 1.381283 0.000000 6 H 2.135917 1.081237 2.199795 3.172263 3.100049 7 H 3.172030 2.199774 1.081241 2.135933 3.099889 8 O 1.189455 2.443919 3.582869 3.420865 2.253641 9 O 3.420854 3.582861 2.443959 1.189453 2.253631 10 C 3.493320 2.525252 1.551858 2.500884 3.416168 11 C 2.500812 1.551865 2.525260 3.493011 3.415876 12 C 2.881657 2.471793 2.852048 3.366924 3.328312 13 C 3.367499 2.852197 2.471708 2.881358 3.328545 14 H 4.301338 3.461417 2.168346 2.755036 3.926485 15 H 2.754747 2.168335 3.461405 4.300930 3.925979 16 H 3.353106 3.300481 3.842384 4.128208 3.825502 17 H 4.128936 3.842568 3.300380 3.352806 3.825882 18 C 4.284872 2.937486 2.496919 3.843308 4.609104 19 H 4.744217 3.308467 2.715584 4.141818 5.036079 20 H 5.185300 3.924302 3.441666 4.643035 5.441581 21 C 3.843248 2.496899 2.937731 4.284901 4.609042 22 H 4.642954 3.441652 3.924394 5.185072 5.441340 23 H 4.141758 2.715713 3.309059 4.744651 5.036224 6 7 8 9 10 6 H 0.000000 7 H 2.391114 0.000000 8 O 2.787666 4.296941 0.000000 9 O 4.297250 2.787825 4.472186 0.000000 10 C 3.305357 2.177943 4.582008 3.070687 0.000000 11 C 2.177923 3.305576 3.070719 4.581610 2.585707 12 C 3.422815 3.856197 3.485733 4.247940 2.388567 13 C 3.856212 3.422767 4.248797 3.485084 1.514502 14 H 4.187221 2.488491 5.439861 2.894595 1.079765 15 H 2.488576 4.187440 2.894352 5.439356 3.664666 16 H 4.212039 4.875678 3.650636 4.959861 3.411696 17 H 4.875740 4.211908 4.960972 3.649832 2.262080 18 C 3.366794 2.758060 5.240074 4.525539 1.550964 19 H 3.459573 2.531019 5.739819 4.747495 2.169624 20 H 4.413290 3.733737 6.106802 5.189539 2.159136 21 C 2.757826 3.367413 4.525430 5.240095 2.537785 22 H 3.733630 4.413819 5.189499 6.106474 3.263606 23 H 2.530914 3.460658 4.747179 5.740360 3.275313 11 12 13 14 15 11 C 0.000000 12 C 1.514504 0.000000 13 C 2.388578 1.319391 0.000000 14 H 3.664666 3.311973 2.170571 0.000000 15 H 1.079766 2.170576 3.311983 4.742951 0.000000 16 H 2.262080 1.070995 2.115495 4.257668 2.482585 17 H 3.411706 2.115497 1.070994 2.482584 4.257679 18 C 2.537745 2.867583 2.482764 2.192980 3.494287 19 H 3.275077 3.848716 3.426549 2.523187 4.172167 20 H 3.263775 3.259433 2.750803 2.501644 4.152894 21 C 1.550950 2.482704 2.867491 3.494312 2.192973 22 H 2.159117 2.750545 3.259036 4.152680 2.501747 23 H 2.169627 3.426524 3.848750 4.172414 2.523090 16 17 18 19 20 16 H 0.000000 17 H 2.522598 0.000000 18 C 3.861280 3.312547 0.000000 19 H 4.874129 4.229047 1.084048 0.000000 20 H 4.112479 3.326819 1.081655 1.750355 0.000000 21 C 3.312468 3.861157 1.560418 2.192685 2.187400 22 H 3.326544 4.111989 2.187402 2.908125 2.316524 23 H 4.228947 4.874127 2.192688 2.328040 2.907961 21 22 23 21 C 0.000000 22 H 1.081656 0.000000 23 H 1.084048 1.750362 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2935793 0.9250339 0.6798380 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 837.6688389962 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.11D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_IRC.chk" B after Tr= -0.000406 0.000000 0.000087 Rot= 1.000000 0.000000 0.000135 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=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) = -605.720973235 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 5.10D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.28D-02 5.93D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.12D-04 2.59D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.46D-06 3.96D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.74D-08 2.63D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.57D-10 2.37D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.41D-12 1.90D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.23D-14 9.67D-09. 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 0.000342008 0.000025572 -0.000102622 2 6 -0.000012149 -0.000016885 0.000505945 3 6 -0.000012382 0.000019550 0.000504631 4 6 0.000340872 -0.000025061 -0.000104492 5 8 0.001317047 -0.000000495 -0.002446863 6 1 -0.000007900 -0.000012776 0.000038785 7 1 -0.000008055 0.000013147 0.000038687 8 8 0.000018559 -0.000025634 0.000500977 9 8 0.000012736 0.000025207 0.000498671 10 6 -0.000158160 -0.000020173 0.000271850 11 6 -0.000160972 0.000020576 0.000271149 12 6 -0.000798344 0.000008684 0.000331082 13 6 -0.000796018 -0.000007105 0.000331229 14 1 -0.000015500 -0.000001670 0.000023496 15 1 -0.000016058 0.000001697 0.000023354 16 1 -0.000113629 -0.000010254 0.000011578 17 1 -0.000113237 0.000010341 0.000011757 18 6 0.000055899 -0.000018163 -0.000276923 19 1 0.000041026 0.000002133 -0.000016753 20 1 -0.000006141 0.000001962 -0.000058820 21 6 0.000055297 0.000014411 -0.000280080 22 1 -0.000006190 -0.000002207 -0.000059616 23 1 0.000041292 -0.000002858 -0.000017022 ------------------------------------------------------------------- Cartesian Forces: Max 0.002446863 RMS 0.000397174 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 37 Maximum DWI gradient std dev = 0.012677868 at pt 96 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 = 0.27562 NET REACTION COORDINATE UP TO THIS POINT = 6.32517 # 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 1.368856 1.150549 -0.198506 2 6 0 0.035911 0.767548 -0.813888 3 6 0 0.035976 -0.767287 -0.814160 4 6 0 1.368824 -1.150353 -0.198562 5 8 0 2.059088 0.000083 0.130684 6 1 0 -0.034657 1.193801 -1.805263 7 1 0 -0.034265 -1.193163 -1.805724 8 8 0 1.805119 2.236327 0.014919 9 8 0 1.805014 -2.236144 0.014942 10 6 0 -1.118903 -1.293234 0.078187 11 6 0 -1.118785 1.293070 0.078960 12 6 0 -0.964970 0.659222 1.445719 13 6 0 -0.965098 -0.660226 1.445335 14 1 0 -1.087244 -2.371866 0.116137 15 1 0 -1.087000 2.371677 0.117553 16 1 0 -0.864878 1.260526 2.326317 17 1 0 -0.865114 -1.262067 2.325577 18 6 0 -2.443811 -0.780161 -0.544958 19 1 0 -2.542668 -1.163429 -1.554169 20 1 0 -3.274093 -1.158373 0.036012 21 6 0 -2.443817 0.780520 -0.544332 22 1 0 -3.273972 1.158261 0.037127 23 1 0 -2.542889 1.164600 -1.553213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517276 0.000000 3 C 2.415304 1.534835 0.000000 4 C 2.300903 2.415291 1.517295 0.000000 5 O 1.381433 2.361031 2.361052 1.381438 0.000000 6 H 2.133867 1.081432 2.198440 3.169590 3.091378 7 H 3.169366 2.198420 1.081436 2.133884 3.091219 8 O 1.189450 2.444245 3.583146 3.421335 2.253595 9 O 3.421328 3.583135 2.444269 1.189448 2.253589 10 C 3.498225 2.525117 1.551338 2.507147 3.431479 11 C 2.507122 1.551346 2.525116 3.497933 3.431234 12 C 2.896830 2.473727 2.853748 3.380062 3.362843 13 C 3.380601 2.853883 2.473647 2.896518 3.363037 14 H 4.305675 3.461553 2.168353 2.761050 3.940274 15 H 2.760847 2.168349 3.461540 4.305310 3.939860 16 H 3.372891 3.303836 3.845277 4.144487 3.867699 17 H 4.145158 3.845442 3.303744 3.372571 3.868015 18 C 4.287669 2.935430 2.494390 3.846195 4.619673 19 H 4.742608 3.305413 2.711816 4.139759 5.036730 20 H 5.190674 3.922707 3.439811 4.648846 5.458370 21 C 3.846166 2.494370 2.935624 4.287664 4.619620 22 H 4.648810 3.439798 3.922777 5.190453 5.458174 23 H 4.139707 2.711910 3.305893 4.742951 5.036844 6 7 8 9 10 6 H 0.000000 7 H 2.386964 0.000000 8 O 2.790108 4.296449 0.000000 9 O 4.296750 2.790265 4.472472 0.000000 10 C 3.302774 2.176138 4.583854 3.072844 0.000000 11 C 2.176117 3.302965 3.072955 4.583455 2.586305 12 C 3.423470 3.856090 3.493973 4.254772 2.388708 13 C 3.856102 3.423428 4.255610 3.493288 1.514413 14 H 4.184937 2.488305 5.441641 2.897209 1.079764 15 H 2.488381 4.185132 2.897103 5.441166 3.665261 16 H 4.214697 4.876912 3.663828 4.969656 3.411789 17 H 4.876965 4.214583 4.970719 3.662984 2.261889 18 C 3.359898 2.750639 5.240809 4.526134 1.551430 19 H 3.451043 2.521161 5.737912 4.745015 2.169918 20 H 4.406468 3.726888 6.109242 5.192241 2.159818 21 C 2.750418 3.360429 4.526102 5.240765 2.538383 22 H 3.726771 4.406926 5.192291 6.108894 3.264328 23 H 2.521033 3.451956 4.744767 5.738330 3.275691 11 12 13 14 15 11 C 0.000000 12 C 1.514415 0.000000 13 C 2.388717 1.319448 0.000000 14 H 3.665261 3.312134 2.170575 0.000000 15 H 1.079765 2.170580 3.312144 4.743543 0.000000 16 H 2.261889 1.070998 2.115529 4.257771 2.482465 17 H 3.411797 2.115531 1.070997 2.482462 4.257781 18 C 2.538357 2.867331 2.482386 2.193364 3.494845 19 H 3.275506 3.848443 3.426217 2.523589 4.172600 20 H 3.264471 3.259291 2.750600 2.502258 4.153466 21 C 1.551422 2.482339 2.867252 3.494861 2.193359 22 H 2.159804 2.750393 3.258964 4.153290 2.502338 23 H 2.169922 3.426197 3.848467 4.172796 2.523510 16 17 18 19 20 16 H 0.000000 17 H 2.522593 0.000000 18 C 3.860266 3.311267 0.000000 19 H 4.873264 4.228043 1.084054 0.000000 20 H 4.111069 3.325063 1.081637 1.750338 0.000000 21 C 3.311205 3.860161 1.560682 2.192824 2.187570 22 H 3.324844 4.110667 2.187571 2.908138 2.316634 23 H 4.227963 4.873258 2.192827 2.328029 2.908006 21 22 23 21 C 0.000000 22 H 1.081637 0.000000 23 H 1.084054 1.750344 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2931173 0.9218464 0.6781439 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 837.1047916947 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.13D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_IRC.chk" B after Tr= -0.000376 0.000000 0.000075 Rot= 1.000000 0.000001 0.000131 0.000000 Ang= 0.02 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) = -605.721171811 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-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= 2.31D-02 5.93D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.16D-04 2.56D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.50D-06 3.82D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.77D-08 2.65D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.60D-10 2.35D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.44D-12 1.88D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-14 9.58D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.000242483 0.000017752 -0.000056261 2 6 0.000001916 -0.000016964 0.000316094 3 6 0.000001698 0.000018303 0.000315409 4 6 0.000241851 -0.000017635 -0.000057694 5 8 0.000743798 -0.000000289 -0.001653688 6 1 -0.000002813 -0.000008237 0.000025176 7 1 -0.000002942 0.000008435 0.000025153 8 8 -0.000008591 -0.000070257 0.000371662 9 8 -0.000011395 0.000069763 0.000369153 10 6 -0.000097982 -0.000011909 0.000172175 11 6 -0.000099692 0.000012299 0.000171290 12 6 -0.000492210 0.000006297 0.000204214 13 6 -0.000490768 -0.000004796 0.000204531 14 1 -0.000009783 -0.000000954 0.000014537 15 1 -0.000010108 0.000000979 0.000014372 16 1 -0.000068935 -0.000008667 0.000001368 17 1 -0.000068692 0.000008760 0.000001553 18 6 0.000038867 -0.000013871 -0.000172646 19 1 0.000026516 0.000002363 -0.000005975 20 1 0.000000708 0.000002237 -0.000039379 21 6 0.000038567 0.000011656 -0.000174952 22 1 0.000000782 -0.000002397 -0.000039991 23 1 0.000026725 -0.000002869 -0.000006102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653688 RMS 0.000258826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 47 Maximum DWI gradient std dev = 0.019081149 at pt 145 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 = 0.27562 NET REACTION COORDINATE UP TO THIS POINT = 6.60079 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372279 1.150748 -0.200505 2 6 0 0.035433 0.767578 -0.807578 3 6 0 0.035493 -0.767291 -0.807861 4 6 0 1.372239 -1.150552 -0.200597 5 8 0 2.073438 0.000075 0.104853 6 1 0 -0.036719 1.191814 -1.799913 7 1 0 -0.036366 -1.191142 -1.800386 8 8 0 1.805159 2.236100 0.021729 9 8 0 1.805022 -2.235929 0.021694 10 6 0 -1.120837 -1.293518 0.081549 11 6 0 -1.120754 1.293363 0.082294 12 6 0 -0.975016 0.659268 1.449744 13 6 0 -0.975113 -0.660228 1.449372 14 1 0 -1.089483 -2.372145 0.119839 15 1 0 -1.089317 2.371966 0.121203 16 1 0 -0.881803 1.260557 2.331108 17 1 0 -0.881980 -1.262032 2.330392 18 6 0 -2.442914 -0.780312 -0.548539 19 1 0 -2.536348 -1.163481 -1.558308 20 1 0 -3.276398 -1.158426 0.027853 21 6 0 -2.442923 0.780621 -0.547969 22 1 0 -3.276315 1.158305 0.028839 23 1 0 -2.536522 1.164528 -1.557442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517403 0.000000 3 C 2.415524 1.534870 0.000000 4 C 2.301300 2.415512 1.517415 0.000000 5 O 1.381636 2.361155 2.361169 1.381637 0.000000 6 H 2.131916 1.081624 2.197152 3.166962 3.082391 7 H 3.166757 2.197136 1.081627 2.131933 3.082240 8 O 1.189437 2.444634 3.583336 3.421441 2.253595 9 O 3.421436 3.583322 2.444646 1.189436 2.253592 10 C 3.502802 2.525001 1.550827 2.513061 3.446349 11 C 2.513071 1.550835 2.524991 3.502536 3.446152 12 C 2.911128 2.475528 2.855342 3.392444 3.396518 13 C 3.392930 2.855461 2.475457 2.910820 3.396674 14 H 4.309718 3.461705 2.168352 2.766774 3.953697 15 H 2.766645 2.168355 3.461690 4.309402 3.953373 16 H 3.391460 3.306917 3.847951 4.159769 3.908769 17 H 4.160364 3.848093 3.306835 3.391141 3.909020 18 C 4.290200 2.933474 2.491970 3.848835 4.629617 19 H 4.740954 3.302521 2.708228 4.137704 5.036873 20 H 5.195636 3.921182 3.438027 4.654254 5.474377 21 C 3.848830 2.491951 2.933619 4.290170 4.629573 22 H 4.654253 3.438013 3.921232 5.195432 5.474224 23 H 4.137655 2.708287 3.302886 4.741206 5.036954 6 7 8 9 10 6 H 0.000000 7 H 2.382956 0.000000 8 O 2.793104 4.296196 0.000000 9 O 4.296474 2.793253 4.472029 0.000000 10 C 3.300317 2.174451 4.585111 3.074472 0.000000 11 C 2.174431 3.300476 3.074636 4.584729 2.586882 12 C 3.424073 3.855959 3.500714 4.260294 2.388848 13 C 3.855969 3.424038 4.261079 3.500036 1.514342 14 H 4.182770 2.488189 5.442839 2.899370 1.079761 15 H 2.488255 4.182936 2.899371 5.442408 3.665835 16 H 4.217135 4.877994 3.674871 4.977735 3.411884 17 H 4.878037 4.217038 4.978712 3.674037 2.261712 18 C 3.353356 2.743606 5.241190 4.526472 1.551863 19 H 3.442954 2.511827 5.736057 4.742789 2.170187 20 H 4.399987 3.720395 6.111062 5.194409 2.160457 21 C 2.743404 3.353791 4.526497 5.241100 2.538948 22 H 3.720274 4.400367 5.194523 6.110717 3.265011 23 H 2.511683 3.443687 4.742599 5.736356 3.276041 11 12 13 14 15 11 C 0.000000 12 C 1.514343 0.000000 13 C 2.388856 1.319496 0.000000 14 H 3.665834 3.312282 2.170575 0.000000 15 H 1.079762 2.170581 3.312292 4.744111 0.000000 16 H 2.261711 1.071000 2.115557 4.257859 2.482331 17 H 3.411891 2.115559 1.070999 2.482328 4.257869 18 C 2.538934 2.867097 2.482036 2.193727 3.495374 19 H 3.275907 3.848187 3.425909 2.523978 4.173014 20 H 3.265125 3.259163 2.750424 2.502833 4.153999 21 C 1.551860 2.482002 2.867034 3.495383 2.193723 22 H 2.160449 2.750270 3.258911 4.153865 2.502890 23 H 2.170192 3.425895 3.848202 4.173158 2.523918 16 17 18 19 20 16 H 0.000000 17 H 2.522589 0.000000 18 C 3.859350 3.310107 0.000000 19 H 4.872477 4.227130 1.084058 0.000000 20 H 4.109812 3.323501 1.081616 1.750316 0.000000 21 C 3.310063 3.859266 1.560933 2.192953 2.187729 22 H 3.323339 4.109503 2.187729 2.908140 2.316732 23 H 4.227072 4.872469 2.192955 2.328009 2.908039 21 22 23 21 C 0.000000 22 H 1.081617 0.000000 23 H 1.084058 1.750320 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2928221 0.9188579 0.6766122 Standard basis: 3-21G (6D, 7F) 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.5882948267 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.15D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\endo_IRC.chk" B after Tr= -0.000347 0.000000 0.000066 Rot= 1.000000 0.000001 0.000123 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) = -605.721286350 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-01 4.94D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.33D-02 5.92D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.20D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.54D-06 3.68D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 4.80D-08 2.67D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 3.64D-10 2.33D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.47D-12 1.87D-07. 10 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-14 9.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.50D-15 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156153 0.000018503 -0.000007407 2 6 0.000015906 -0.000017236 0.000141108 3 6 0.000015756 0.000017532 0.000140941 4 6 0.000155850 -0.000018556 -0.000008493 5 8 0.000228576 0.000000000 -0.000852195 6 1 0.000002073 -0.000003965 0.000012497 7 1 0.000001972 0.000004023 0.000012535 8 8 -0.000029475 -0.000103098 0.000209019 9 8 -0.000029851 0.000102244 0.000206502 10 6 -0.000042768 -0.000004419 0.000077983 11 6 -0.000043579 0.000004805 0.000076991 12 6 -0.000215645 0.000004470 0.000087926 13 6 -0.000214946 -0.000003014 0.000088364 14 1 -0.000004536 -0.000000315 0.000006013 15 1 -0.000004671 0.000000343 0.000005837 16 1 -0.000029439 -0.000007363 -0.000007735 17 1 -0.000029320 0.000007463 -0.000007551 18 6 0.000016838 -0.000009087 -0.000073239 19 1 0.000011687 0.000002148 0.000002568 20 1 0.000005371 0.000002077 -0.000019565 21 6 0.000016697 0.000008088 -0.000074685 22 1 0.000005532 -0.000002188 -0.000019980 23 1 0.000011818 -0.000002455 0.000002566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852195 RMS 0.000127251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 93 Maximum DWI gradient std dev = 0.036925491 at pt 295 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.27554 NET REACTION COORDINATE UP TO THIS POINT = 6.87633 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -605.610368 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00066 0.27564 3 -0.00284 0.55124 4 -0.00670 0.82686 5 -0.01220 1.10249 6 -0.01914 1.37812 7 -0.02718 1.65375 8 -0.03599 1.92937 9 -0.04523 2.20499 10 -0.05462 2.48061 11 -0.06389 2.75622 12 -0.07280 3.03183 13 -0.08111 3.30743 14 -0.08862 3.58302 15 -0.09511 3.85857 16 -0.10039 4.13404 17 -0.10429 4.40923 18 -0.10677 4.68326 19 -0.10809 4.95276 20 -0.10887 5.22371 21 -0.10946 5.49855 22 -0.10994 5.77398 23 -0.11032 6.04955 24 -0.11061 6.32517 25 -0.11080 6.60079 26 -0.11092 6.87633 -------------------------------------------------------------------------- Total number of points: 25 Total number of gradient calculations: 26 Total number of Hessian calculations: 26 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372279 1.150748 -0.200505 2 6 0 0.035433 0.767578 -0.807578 3 6 0 0.035493 -0.767291 -0.807861 4 6 0 1.372239 -1.150552 -0.200597 5 8 0 2.073438 0.000075 0.104853 6 1 0 -0.036719 1.191814 -1.799913 7 1 0 -0.036366 -1.191142 -1.800386 8 8 0 1.805159 2.236100 0.021729 9 8 0 1.805022 -2.235929 0.021694 10 6 0 -1.120837 -1.293518 0.081549 11 6 0 -1.120754 1.293363 0.082294 12 6 0 -0.975016 0.659268 1.449744 13 6 0 -0.975113 -0.660228 1.449372 14 1 0 -1.089483 -2.372145 0.119839 15 1 0 -1.089317 2.371966 0.121203 16 1 0 -0.881803 1.260557 2.331108 17 1 0 -0.881980 -1.262032 2.330392 18 6 0 -2.442914 -0.780312 -0.548539 19 1 0 -2.536348 -1.163481 -1.558308 20 1 0 -3.276398 -1.158426 0.027853 21 6 0 -2.442923 0.780621 -0.547969 22 1 0 -3.276315 1.158305 0.028839 23 1 0 -2.536522 1.164528 -1.557442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517403 0.000000 3 C 2.415524 1.534870 0.000000 4 C 2.301300 2.415512 1.517415 0.000000 5 O 1.381636 2.361155 2.361169 1.381637 0.000000 6 H 2.131916 1.081624 2.197152 3.166962 3.082391 7 H 3.166757 2.197136 1.081627 2.131933 3.082240 8 O 1.189437 2.444634 3.583336 3.421441 2.253595 9 O 3.421436 3.583322 2.444646 1.189436 2.253592 10 C 3.502802 2.525001 1.550827 2.513061 3.446349 11 C 2.513071 1.550835 2.524991 3.502536 3.446152 12 C 2.911128 2.475528 2.855342 3.392444 3.396518 13 C 3.392930 2.855461 2.475457 2.910820 3.396674 14 H 4.309718 3.461705 2.168352 2.766774 3.953697 15 H 2.766645 2.168355 3.461690 4.309402 3.953373 16 H 3.391460 3.306917 3.847951 4.159769 3.908769 17 H 4.160364 3.848093 3.306835 3.391141 3.909020 18 C 4.290200 2.933474 2.491970 3.848835 4.629617 19 H 4.740954 3.302521 2.708228 4.137704 5.036873 20 H 5.195636 3.921182 3.438027 4.654254 5.474377 21 C 3.848830 2.491951 2.933619 4.290170 4.629573 22 H 4.654253 3.438013 3.921232 5.195432 5.474224 23 H 4.137655 2.708287 3.302886 4.741206 5.036954 6 7 8 9 10 6 H 0.000000 7 H 2.382956 0.000000 8 O 2.793104 4.296196 0.000000 9 O 4.296474 2.793253 4.472029 0.000000 10 C 3.300317 2.174451 4.585111 3.074472 0.000000 11 C 2.174431 3.300476 3.074636 4.584729 2.586882 12 C 3.424073 3.855959 3.500714 4.260294 2.388848 13 C 3.855969 3.424038 4.261079 3.500036 1.514342 14 H 4.182770 2.488189 5.442839 2.899370 1.079761 15 H 2.488255 4.182936 2.899371 5.442408 3.665835 16 H 4.217135 4.877994 3.674871 4.977735 3.411884 17 H 4.878037 4.217038 4.978712 3.674037 2.261712 18 C 3.353356 2.743606 5.241190 4.526472 1.551863 19 H 3.442954 2.511827 5.736057 4.742789 2.170187 20 H 4.399987 3.720395 6.111062 5.194409 2.160457 21 C 2.743404 3.353791 4.526497 5.241100 2.538948 22 H 3.720274 4.400367 5.194523 6.110717 3.265011 23 H 2.511683 3.443687 4.742599 5.736356 3.276041 11 12 13 14 15 11 C 0.000000 12 C 1.514343 0.000000 13 C 2.388856 1.319496 0.000000 14 H 3.665834 3.312282 2.170575 0.000000 15 H 1.079762 2.170581 3.312292 4.744111 0.000000 16 H 2.261711 1.071000 2.115557 4.257859 2.482331 17 H 3.411891 2.115559 1.070999 2.482328 4.257869 18 C 2.538934 2.867097 2.482036 2.193727 3.495374 19 H 3.275907 3.848187 3.425909 2.523978 4.173014 20 H 3.265125 3.259163 2.750424 2.502833 4.153999 21 C 1.551860 2.482002 2.867034 3.495383 2.193723 22 H 2.160449 2.750270 3.258911 4.153865 2.502890 23 H 2.170192 3.425895 3.848202 4.173158 2.523918 16 17 18 19 20 16 H 0.000000 17 H 2.522589 0.000000 18 C 3.859350 3.310107 0.000000 19 H 4.872477 4.227130 1.084058 0.000000 20 H 4.109812 3.323501 1.081616 1.750316 0.000000 21 C 3.310063 3.859266 1.560933 2.192953 2.187729 22 H 3.323339 4.109503 2.187729 2.908140 2.316732 23 H 4.227072 4.872469 2.192955 2.328009 2.908039 21 22 23 21 C 0.000000 22 H 1.081617 0.000000 23 H 1.084058 1.750320 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2928221 0.9188579 0.6766122 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.53438 -20.47655 -20.47608 -11.35535 -11.35438 Alpha occ. eigenvalues -- -11.22285 -11.22242 -11.21102 -11.20985 -11.19124 Alpha occ. eigenvalues -- -11.19106 -11.19060 -11.19050 -1.51387 -1.44586 Alpha occ. eigenvalues -- -1.39470 -1.21190 -1.08590 -1.06789 -1.04156 Alpha occ. eigenvalues -- -0.94032 -0.87383 -0.86203 -0.83581 -0.78849 Alpha occ. eigenvalues -- -0.74387 -0.71284 -0.69473 -0.68491 -0.66031 Alpha occ. eigenvalues -- -0.64544 -0.62122 -0.61792 -0.60835 -0.58546 Alpha occ. eigenvalues -- -0.58460 -0.56752 -0.55530 -0.53465 -0.52843 Alpha occ. eigenvalues -- -0.48642 -0.47969 -0.46458 -0.45234 -0.44971 Alpha occ. eigenvalues -- -0.42701 -0.38039 Alpha virt. eigenvalues -- 0.14364 0.16341 0.16680 0.23059 0.26103 Alpha virt. eigenvalues -- 0.28240 0.30138 0.30142 0.32445 0.33114 Alpha virt. eigenvalues -- 0.33753 0.34268 0.36003 0.36582 0.37505 Alpha virt. eigenvalues -- 0.38151 0.39931 0.39962 0.41299 0.45949 Alpha virt. eigenvalues -- 0.47800 0.48245 0.53541 0.58592 0.59660 Alpha virt. eigenvalues -- 0.62443 0.67101 0.68160 0.85617 0.86702 Alpha virt. eigenvalues -- 0.90694 0.93113 0.95589 0.96519 0.98733 Alpha virt. eigenvalues -- 0.98963 0.99089 1.01806 1.02615 1.03934 Alpha virt. eigenvalues -- 1.04766 1.07942 1.08205 1.09576 1.11131 Alpha virt. eigenvalues -- 1.14997 1.15239 1.19430 1.20398 1.22337 Alpha virt. eigenvalues -- 1.26047 1.28382 1.29825 1.30711 1.31150 Alpha virt. eigenvalues -- 1.31757 1.33766 1.35753 1.36384 1.37929 Alpha virt. eigenvalues -- 1.39487 1.41776 1.46117 1.48856 1.54665 Alpha virt. eigenvalues -- 1.59775 1.66330 1.69563 1.77085 1.79132 Alpha virt. eigenvalues -- 1.82720 1.89568 1.90492 1.90616 1.96494 Alpha virt. eigenvalues -- 1.96641 2.03543 2.03840 2.11623 2.17447 Alpha virt. eigenvalues -- 2.20772 2.26073 2.47743 2.59032 2.76507 Alpha virt. eigenvalues -- 2.90405 3.37170 3.54718 3.68794 3.89727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.421124 0.094536 -0.056297 -0.080537 0.185546 -0.030357 2 C 0.094536 6.231046 0.035314 -0.056313 -0.100285 0.390217 3 C -0.056297 0.035314 6.231061 0.094536 -0.100288 -0.031685 4 C -0.080537 -0.056313 0.094536 4.421130 0.185551 0.002587 5 O 0.185546 -0.100285 -0.100288 0.185551 8.627328 0.001257 6 H -0.030357 0.390217 -0.031685 0.002587 0.001257 0.402924 7 H 0.002587 -0.031687 0.390217 -0.030355 0.001256 -0.000839 8 O 0.575119 -0.085385 0.002415 -0.001254 -0.046813 -0.000200 9 O -0.001253 0.002414 -0.085387 0.575118 -0.046813 -0.000005 10 C 0.006068 -0.047487 0.191351 -0.062478 0.001254 0.001891 11 C -0.062480 0.191364 -0.047491 0.006071 0.001251 -0.025568 12 C -0.006103 -0.117202 0.008746 0.003019 0.000021 0.003838 13 C 0.003019 0.008759 -0.117208 -0.006116 0.000018 -0.000164 14 H -0.000096 0.003230 -0.041912 0.000278 0.000047 -0.000033 15 H 0.000278 -0.041916 0.003230 -0.000096 0.000047 -0.001309 16 H 0.000046 0.001283 -0.000094 0.000021 0.000001 -0.000013 17 H 0.000021 -0.000094 0.001283 0.000046 0.000001 0.000002 18 C -0.000416 0.001043 -0.105747 0.003887 -0.000037 0.000353 19 H 0.000004 0.000703 -0.001019 -0.000014 0.000000 -0.000176 20 H 0.000004 -0.000128 0.004118 -0.000061 0.000000 0.000000 21 C 0.003886 -0.105754 0.001052 -0.000416 -0.000037 -0.002202 22 H -0.000061 0.004118 -0.000128 0.000004 0.000000 0.000031 23 H -0.000014 -0.001018 0.000702 0.000004 0.000000 0.001760 7 8 9 10 11 12 1 C 0.002587 0.575119 -0.001253 0.006068 -0.062480 -0.006103 2 C -0.031687 -0.085385 0.002414 -0.047487 0.191364 -0.117202 3 C 0.390217 0.002415 -0.085387 0.191351 -0.047491 0.008746 4 C -0.030355 -0.001254 0.575118 -0.062478 0.006071 0.003019 5 O 0.001256 -0.046813 -0.046813 0.001254 0.001251 0.000021 6 H -0.000839 -0.000200 -0.000005 0.001891 -0.025568 0.003838 7 H 0.402919 -0.000005 -0.000201 -0.025565 0.001891 -0.000164 8 O -0.000005 8.121197 -0.000002 -0.000019 0.002379 -0.000735 9 O -0.000201 -0.000002 8.121197 0.002384 -0.000019 0.000010 10 C -0.025565 -0.000019 0.002384 5.691366 -0.079154 -0.103512 11 C 0.001891 0.002379 -0.000019 -0.079154 5.691372 0.276775 12 C -0.000164 -0.000735 0.000010 -0.103512 0.276775 5.405543 13 C 0.003838 0.000010 -0.000736 0.276775 -0.103508 0.468933 14 H -0.001309 0.000000 0.002740 0.410173 -0.000365 0.002939 15 H -0.000033 0.002741 0.000000 -0.000366 0.410171 -0.031987 16 H 0.000002 -0.000035 0.000000 0.002689 -0.026071 0.403797 17 H -0.000013 0.000000 -0.000035 -0.026070 0.002689 -0.032825 18 C -0.002198 0.000000 0.000002 0.254240 -0.061091 0.009369 19 H 0.001760 0.000000 0.000000 -0.045600 0.003220 -0.000338 20 H 0.000031 0.000000 0.000000 -0.043098 0.002911 0.000932 21 C 0.000353 0.000002 0.000000 -0.061087 0.254254 -0.112439 22 H 0.000000 0.000000 0.000000 0.002910 -0.043101 -0.000967 23 H -0.000176 0.000000 0.000000 0.003220 -0.045598 0.004868 13 14 15 16 17 18 1 C 0.003019 -0.000096 0.000278 0.000046 0.000021 -0.000416 2 C 0.008759 0.003230 -0.041916 0.001283 -0.000094 0.001043 3 C -0.117208 -0.041912 0.003230 -0.000094 0.001283 -0.105747 4 C -0.006116 0.000278 -0.000096 0.000021 0.000046 0.003887 5 O 0.000018 0.000047 0.000047 0.000001 0.000001 -0.000037 6 H -0.000164 -0.000033 -0.001309 -0.000013 0.000002 0.000353 7 H 0.003838 -0.001309 -0.000033 0.000002 -0.000013 -0.002198 8 O 0.000010 0.000000 0.002741 -0.000035 0.000000 0.000000 9 O -0.000736 0.002740 0.000000 0.000000 -0.000035 0.000002 10 C 0.276775 0.410173 -0.000366 0.002689 -0.026070 0.254240 11 C -0.103508 -0.000365 0.410171 -0.026071 0.002689 -0.061091 12 C 0.468933 0.002939 -0.031987 0.403797 -0.032825 0.009369 13 C 5.405547 -0.031988 0.002939 -0.032825 0.403797 -0.112426 14 H -0.031988 0.425346 0.000005 -0.000033 -0.001775 -0.026194 15 H 0.002939 0.000005 0.425348 -0.001775 -0.000033 0.002474 16 H -0.032825 -0.000033 -0.001775 0.398473 -0.001270 0.000006 17 H 0.403797 -0.001775 -0.000033 -0.001270 0.398467 0.000800 18 C -0.112426 -0.026194 0.002474 0.000006 0.000800 5.459284 19 H 0.004868 -0.001664 -0.000043 0.000001 -0.000010 0.389970 20 H -0.000967 -0.001704 -0.000037 -0.000005 0.000094 0.396313 21 C 0.009362 0.002474 -0.026194 0.000800 0.000006 0.236887 22 H 0.000932 -0.000037 -0.001704 0.000094 -0.000005 -0.038587 23 H -0.000338 -0.000043 -0.001664 -0.000010 0.000001 -0.042017 19 20 21 22 23 1 C 0.000004 0.000004 0.003886 -0.000061 -0.000014 2 C 0.000703 -0.000128 -0.105754 0.004118 -0.001018 3 C -0.001019 0.004118 0.001052 -0.000128 0.000702 4 C -0.000014 -0.000061 -0.000416 0.000004 0.000004 5 O 0.000000 0.000000 -0.000037 0.000000 0.000000 6 H -0.000176 0.000000 -0.002202 0.000031 0.001760 7 H 0.001760 0.000031 0.000353 0.000000 -0.000176 8 O 0.000000 0.000000 0.000002 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.045600 -0.043098 -0.061087 0.002910 0.003220 11 C 0.003220 0.002911 0.254254 -0.043101 -0.045598 12 C -0.000338 0.000932 -0.112439 -0.000967 0.004868 13 C 0.004868 -0.000967 0.009362 0.000932 -0.000338 14 H -0.001664 -0.001704 0.002474 -0.000037 -0.000043 15 H -0.000043 -0.000037 -0.026194 -0.001704 -0.001664 16 H 0.000001 -0.000005 0.000800 0.000094 -0.000010 17 H -0.000010 0.000094 0.000006 -0.000005 0.000001 18 C 0.389970 0.396313 0.236887 -0.038587 -0.042017 19 H 0.496769 -0.022311 -0.042019 0.001840 -0.002763 20 H -0.022311 0.470239 -0.038586 -0.003997 0.001839 21 C -0.042019 -0.038586 5.459283 0.396314 0.389969 22 H 0.001840 -0.003997 0.396314 0.470240 -0.022310 23 H -0.002763 0.001839 0.389969 -0.022310 0.496762 Mulliken charges: 1 1 C 0.945379 2 C -0.376759 3 C -0.376768 4 C 0.945388 5 O -0.709304 6 H 0.287689 7 H 0.287690 8 O -0.569415 9 O -0.569414 10 C -0.349887 11 C -0.349899 12 C -0.182520 13 C -0.182522 14 H 0.259921 15 H 0.259923 16 H 0.254919 17 H 0.254924 18 C -0.365914 19 H 0.216823 20 H 0.234414 21 C -0.365906 22 H 0.234413 23 H 0.216825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.945379 2 C -0.089070 3 C -0.089077 4 C 0.945388 5 O -0.709304 8 O -0.569415 9 O -0.569414 10 C -0.089965 11 C -0.089977 12 C 0.072399 13 C 0.072402 18 C 0.085322 21 C 0.085332 APT charges: 1 1 C -0.118769 2 C -0.287451 3 C -0.287465 4 C -0.118596 5 O -0.503925 6 H 0.566301 7 H 0.566305 8 O 0.254435 9 O 0.254320 10 C -0.547753 11 C -0.547635 12 C -0.555595 13 C -0.555574 14 H 0.578536 15 H 0.578504 16 H 0.649113 17 H 0.649146 18 C -1.371958 19 H 0.479019 20 H 0.605991 21 C -1.371958 22 H 0.605945 23 H 0.479063 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.118769 2 C 0.278850 3 C 0.278840 4 C -0.118596 5 O -0.503925 8 O 0.254435 9 O 0.254320 10 C 0.030783 11 C 0.030869 12 C 0.093518 13 C 0.093572 18 C -0.286948 21 C -0.286950 Electronic spatial extent (au): = 1834.5405 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7430 Y= 0.0000 Z= -1.8666 Tot= 6.0387 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.5723 YY= -85.9952 ZZ= -69.7632 XY= -0.0007 XZ= -2.6466 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7954 YY= -5.2183 ZZ= 11.0137 XY= -0.0007 XZ= -2.6466 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.7215 YYY= -0.0056 ZZZ= 2.6964 XYY= -22.2986 XXY= -0.0028 XXZ= -6.7598 XZZ= 14.2363 YZZ= 0.0009 YYZ= 0.5785 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1263.7028 YYYY= -857.2628 ZZZZ= -320.3074 XXXY= -0.0302 XXXZ= -8.9456 YYYX= -0.0293 YYYZ= -0.0105 ZZZX= 0.8322 ZZZY= -0.0037 XXYY= -385.8601 XXZZ= -261.2417 YYZZ= -170.4991 XXYZ= -0.0004 YYXZ= -7.2885 ZZXY= -0.0099 N-N= 8.365882948267D+02 E-N=-3.090501226802D+03 KE= 6.046303692561D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 67.137 0.002 102.514 3.147 0.002 69.578 This type of calculation cannot be archived. THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 16 minutes 26.0 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 02 15:03:18 2015.