Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3880. 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 01-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk Default route: MaxDisk=10GB --------------------------------------------------------- # irc=(maxpoints=100,calcall) rhf/3-21g geom=connectivity --------------------------------------------------------- 1/10=4,18=10,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,42=100,44=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; -------------- TS_HF_IRC_endo -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.25457 -1.35963 0.31597 C 0.81749 -0.69755 1.43387 C 0.81707 0.69855 1.43379 C 1.25317 1.36072 0.31551 C -0.3456 0.68558 -1.08508 C -1.45683 1.14629 -0.22148 O -2.00296 -0.00128 0.35153 C -1.45486 -1.14774 -0.22205 C -0.34481 -0.68471 -1.0857 C 2.37846 -0.77914 -0.52268 C 2.3772 0.78103 -0.52361 H 1.09425 -2.41879 0.23862 H 0.27344 -1.22572 2.19192 H 0.27298 1.22651 2.19195 H 1.09257 2.41988 0.23842 H 0.05706 1.32577 -1.83511 O -1.8707 2.23895 0.01306 O -1.86666 -2.24122 0.01242 H 0.05959 -1.32416 -1.83534 H 2.34232 -1.16881 -1.53108 H 3.30862 -1.12729 -0.08589 H 2.33939 1.16937 -1.53245 H 3.30728 1.13119 -0.08829 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= 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 1.254567 -1.359625 0.315968 2 6 0 0.817488 -0.697554 1.433869 3 6 0 0.817067 0.698554 1.433787 4 6 0 1.253172 1.360723 0.315506 5 6 0 -0.345600 0.685582 -1.085081 6 6 0 -1.456826 1.146290 -0.221483 7 8 0 -2.002961 -0.001284 0.351530 8 6 0 -1.454862 -1.147741 -0.222054 9 6 0 -0.344811 -0.684708 -1.085703 10 6 0 2.378460 -0.779139 -0.522678 11 6 0 2.377196 0.781026 -0.523607 12 1 0 1.094251 -2.418792 0.238624 13 1 0 0.273436 -1.225717 2.191918 14 1 0 0.272979 1.226511 2.191952 15 1 0 1.092573 2.419879 0.238420 16 1 0 0.057057 1.325775 -1.835108 17 8 0 -1.870701 2.238954 0.013060 18 8 0 -1.866663 -2.241219 0.012421 19 1 0 0.059587 -1.324161 -1.835335 20 1 0 2.342322 -1.168810 -1.531078 21 1 0 3.308622 -1.127289 -0.085886 22 1 0 2.339387 1.169368 -1.532455 23 1 0 3.307281 1.131189 -0.088289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370795 0.000000 3 C 2.382651 1.396107 0.000000 4 C 2.720349 2.382658 1.370842 0.000000 5 C 2.950652 3.100152 2.774285 2.230142 0.000000 6 C 3.730967 3.363398 2.847977 2.770997 1.480835 7 O 3.529566 3.100190 3.100582 3.529697 2.298365 8 C 2.770445 2.847512 3.363372 3.730256 2.310054 9 C 2.231189 2.774769 3.100194 2.949699 1.370291 10 C 1.517705 2.504269 2.906764 2.558874 3.143598 11 C 2.558822 2.906991 2.504436 1.517759 2.781723 12 H 1.074019 2.113734 3.350088 3.783636 3.669129 13 H 2.121258 1.072188 2.138484 3.342226 3.843825 14 H 3.342294 2.138505 1.072186 2.121282 3.378489 15 H 3.783769 3.350097 2.113709 1.074032 2.613003 16 H 3.643148 3.918969 3.414190 2.461108 1.065138 17 O 4.775858 4.227071 3.408136 3.259040 2.438198 18 O 3.257518 3.407064 4.226695 4.774853 3.476249 19 H 2.461166 3.413905 3.918202 3.641341 2.183146 20 H 2.152023 3.367211 3.821502 3.315820 3.295848 21 H 2.105851 2.949589 3.442521 3.252106 4.199789 22 H 3.315013 3.821079 3.367152 2.152078 2.764661 23 H 3.252878 3.443883 2.950433 2.105968 3.812572 6 7 8 9 10 6 C 0.000000 7 O 1.394107 0.000000 8 C 2.294031 1.394193 0.000000 9 C 2.309979 2.298297 1.480710 0.000000 10 C 4.302024 4.534991 3.862719 2.782466 0.000000 11 C 3.863214 4.534716 4.300668 3.142236 1.560166 12 H 4.407891 3.930625 2.885442 2.613769 2.217484 13 H 3.800622 3.173050 2.969909 3.379011 3.464042 14 H 2.970409 3.174041 3.801306 3.844143 3.978052 15 H 2.886689 3.931559 4.407876 3.668492 3.530792 16 H 2.219874 3.284227 3.317547 2.182921 3.397358 17 O 1.191729 2.269520 3.420219 3.476121 5.239396 18 O 3.420219 2.269555 1.191744 2.438163 4.521623 19 H 3.317703 3.284279 2.219765 1.065076 2.719796 20 H 4.637699 4.877378 4.016541 2.766478 1.081675 21 H 5.281764 5.447213 4.765474 3.813539 1.084987 22 H 4.016268 4.876045 4.634919 3.292735 2.194961 23 H 4.765992 5.447440 5.281044 4.198820 2.168123 11 12 13 14 15 11 C 0.000000 12 H 3.530691 0.000000 13 H 3.978303 2.431568 0.000000 14 H 3.464166 4.216422 2.452227 0.000000 15 H 2.217382 4.838671 4.216338 2.431491 0.000000 16 H 2.720263 4.404307 4.772197 4.034065 2.562982 17 O 4.523074 5.525977 4.620464 3.219934 2.977333 18 O 5.237522 2.974847 3.218925 4.620993 5.525757 19 H 3.394666 2.563212 4.034128 4.771845 4.402880 20 H 2.195011 2.500397 4.259605 4.886788 4.191859 21 H 2.168137 2.583936 3.796107 4.465875 4.195050 22 H 1.081671 4.190701 4.886260 4.259637 2.500864 23 H 1.084977 4.196039 4.467501 3.796784 2.583097 16 17 18 19 20 16 H 0.000000 17 O 2.822388 0.000000 18 O 4.453932 4.480175 0.000000 19 H 2.649937 4.454028 2.822346 0.000000 20 H 3.396737 5.634428 4.609557 2.308157 0.000000 21 H 4.432828 6.177925 5.294722 3.695343 1.738977 22 H 2.307616 4.610583 5.631128 3.392184 2.338180 23 H 3.695023 5.296122 6.176810 4.430399 2.881454 21 22 23 21 H 0.000000 22 H 2.882119 0.000000 23 H 2.258479 1.738934 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): 1.2365877 0.8949854 0.6724855 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 824.6743097868 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) = -605.610368067 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= 1.22D-01 9.16D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.92D-02 4.65D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.77D-04 2.80D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.73D-06 2.60D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.80D-08 2.08D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.78D-10 2.21D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.71D-12 1.65D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 7.97D-15 8.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 470 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.52166 -20.46631 -20.46585 -11.35039 -11.34946 Alpha occ. eigenvalues -- -11.22474 -11.22394 -11.22311 -11.22286 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19492 -11.19453 -1.50182 -1.43500 Alpha occ. eigenvalues -- -1.38484 -1.18286 -1.11694 -1.05028 -1.04826 Alpha occ. eigenvalues -- -0.94031 -0.88084 -0.85109 -0.83640 -0.79760 Alpha occ. eigenvalues -- -0.73420 -0.69777 -0.69369 -0.68643 -0.65460 Alpha occ. eigenvalues -- -0.65385 -0.63346 -0.61810 -0.61790 -0.60769 Alpha occ. eigenvalues -- -0.57952 -0.57130 -0.55916 -0.53480 -0.51227 Alpha occ. eigenvalues -- -0.50144 -0.48348 -0.46606 -0.45947 -0.43658 Alpha occ. eigenvalues -- -0.36226 -0.32445 Alpha virt. eigenvalues -- 0.07338 0.09471 0.18747 0.22033 0.23633 Alpha virt. eigenvalues -- 0.26849 0.27712 0.28226 0.31407 0.32338 Alpha virt. eigenvalues -- 0.32820 0.32984 0.36295 0.36592 0.36870 Alpha virt. eigenvalues -- 0.38871 0.41145 0.41333 0.42256 0.45863 Alpha virt. eigenvalues -- 0.47900 0.48362 0.56224 0.57577 0.64965 Alpha virt. eigenvalues -- 0.66591 0.68659 0.70562 0.84616 0.86095 Alpha virt. eigenvalues -- 0.87239 0.92480 0.93680 0.94053 0.96627 Alpha virt. eigenvalues -- 0.96730 0.99866 1.00621 1.02604 1.03192 Alpha virt. eigenvalues -- 1.05225 1.09010 1.09031 1.10977 1.13446 Alpha virt. eigenvalues -- 1.15771 1.16326 1.17336 1.20259 1.23267 Alpha virt. eigenvalues -- 1.27395 1.27415 1.27711 1.29191 1.30509 Alpha virt. eigenvalues -- 1.31565 1.34022 1.35602 1.36657 1.38069 Alpha virt. eigenvalues -- 1.39618 1.41430 1.45460 1.49115 1.52611 Alpha virt. eigenvalues -- 1.59570 1.62063 1.69686 1.73427 1.77578 Alpha virt. eigenvalues -- 1.83151 1.87387 1.91083 1.91425 1.94419 Alpha virt. eigenvalues -- 1.94513 1.99512 2.03825 2.04677 2.09432 Alpha virt. eigenvalues -- 2.14118 2.16335 2.42478 2.46504 2.52197 Alpha virt. eigenvalues -- 2.61845 3.24373 3.57051 3.76533 3.94596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.483140 0.439699 -0.108406 -0.041163 -0.020816 0.001842 2 C 0.439699 5.309057 0.407462 -0.108410 -0.030411 0.002647 3 C -0.108406 0.407462 5.308948 0.439662 -0.016725 -0.021867 4 C -0.041163 -0.108410 0.439662 5.483310 0.047673 -0.016352 5 C -0.020816 -0.030411 -0.016725 0.047673 6.011214 0.140785 6 C 0.001842 0.002647 -0.021867 -0.016352 0.140785 4.384206 7 O -0.000999 0.002770 0.002769 -0.000995 -0.106699 0.189963 8 C -0.016346 -0.021899 0.002645 0.001850 -0.071515 -0.082722 9 C 0.047672 -0.016642 -0.030440 -0.020915 0.177699 -0.071510 10 C 0.266979 -0.103359 0.010141 -0.062003 -0.005411 -0.000004 11 C -0.062001 0.010149 -0.103287 0.266997 -0.032014 0.000391 12 H 0.395507 -0.037539 0.003347 0.000053 0.000592 -0.000045 13 H -0.035660 0.401361 -0.032204 0.002503 -0.000164 0.000058 14 H 0.002503 -0.032204 0.401370 -0.035670 0.000984 0.000658 15 H 0.000054 0.003348 -0.037549 0.395546 -0.011966 0.001452 16 H 0.000753 0.000050 0.000213 -0.009052 0.388045 -0.022233 17 O 0.000004 0.000119 -0.001943 -0.001863 -0.083320 0.576621 18 O -0.001879 -0.001951 0.000120 0.000004 0.003744 -0.001263 19 H -0.009031 0.000215 0.000049 0.000754 -0.024387 0.002092 20 H -0.046010 0.003981 -0.000346 0.002997 0.001094 0.000000 21 H -0.051870 -0.001005 0.000045 0.003450 0.000032 0.000002 22 H 0.002997 -0.000346 0.003980 -0.046022 -0.003367 0.000055 23 H 0.003451 0.000040 -0.000993 -0.051831 0.001587 -0.000021 7 8 9 10 11 12 1 C -0.000999 -0.016346 0.047672 0.266979 -0.062001 0.395507 2 C 0.002770 -0.021899 -0.016642 -0.103359 0.010149 -0.037539 3 C 0.002769 0.002645 -0.030440 0.010141 -0.103287 0.003347 4 C -0.000995 0.001850 -0.020915 -0.062003 0.266997 0.000053 5 C -0.106699 -0.071515 0.177699 -0.005411 -0.032014 0.000592 6 C 0.189963 -0.082722 -0.071510 -0.000004 0.000391 -0.000045 7 O 8.630505 0.189905 -0.106640 -0.000012 -0.000012 0.000036 8 C 0.189905 4.384261 0.140800 0.000389 -0.000004 0.001456 9 C -0.106640 0.140800 6.011224 -0.031916 -0.005467 -0.011962 10 C -0.000012 0.000389 -0.031916 5.441379 0.231165 -0.031441 11 C -0.000012 -0.000004 -0.005467 0.231165 5.441362 0.002133 12 H 0.000036 0.001456 -0.011962 -0.031441 0.002133 0.412428 13 H -0.000208 0.000659 0.000987 0.001770 0.000025 -0.001859 14 H -0.000207 0.000058 -0.000164 0.000025 0.001770 -0.000031 15 H 0.000036 -0.000045 0.000594 0.002134 -0.031468 0.000001 16 H 0.001388 0.002092 -0.024440 -0.000224 -0.001210 -0.000007 17 O -0.045220 -0.001262 0.003743 0.000000 0.000014 0.000000 18 O -0.045216 0.576614 -0.083334 0.000014 0.000000 0.002116 19 H 0.001389 -0.022244 0.388048 -0.001199 -0.000225 -0.000101 20 H 0.000000 0.000054 -0.003342 0.387081 -0.037056 -0.000996 21 H 0.000000 -0.000021 0.001584 0.396776 -0.042578 -0.001019 22 H 0.000000 0.000000 0.001102 -0.037077 0.387068 -0.000045 23 H 0.000000 0.000002 0.000032 -0.042562 0.396785 -0.000017 13 14 15 16 17 18 1 C -0.035660 0.002503 0.000054 0.000753 0.000004 -0.001879 2 C 0.401361 -0.032204 0.003348 0.000050 0.000119 -0.001951 3 C -0.032204 0.401370 -0.037549 0.000213 -0.001943 0.000120 4 C 0.002503 -0.035670 0.395546 -0.009052 -0.001863 0.000004 5 C -0.000164 0.000984 -0.011966 0.388045 -0.083320 0.003744 6 C 0.000058 0.000658 0.001452 -0.022233 0.576621 -0.001263 7 O -0.000208 -0.000207 0.000036 0.001388 -0.045220 -0.045216 8 C 0.000659 0.000058 -0.000045 0.002092 -0.001262 0.576614 9 C 0.000987 -0.000164 0.000594 -0.024440 0.003743 -0.083334 10 C 0.001770 0.000025 0.002134 -0.000224 0.000000 0.000014 11 C 0.000025 0.001770 -0.031468 -0.001210 0.000014 0.000000 12 H -0.001859 -0.000031 0.000001 -0.000007 0.000000 0.002116 13 H 0.395651 -0.001394 -0.000031 0.000000 0.000000 0.000295 14 H -0.001394 0.395684 -0.001860 -0.000006 0.000295 0.000000 15 H -0.000031 -0.001860 0.412525 -0.000102 0.002096 0.000000 16 H 0.000000 -0.000006 -0.000102 0.374542 -0.000961 -0.000002 17 O 0.000000 0.000295 0.002096 -0.000961 8.142001 -0.000001 18 O 0.000295 0.000000 0.000000 -0.000002 -0.000001 8.142147 19 H -0.000006 0.000000 -0.000008 -0.000082 -0.000002 -0.000964 20 H -0.000021 0.000001 -0.000045 -0.000145 0.000000 0.000001 21 H -0.000041 -0.000005 -0.000017 0.000008 0.000000 0.000000 22 H 0.000001 -0.000021 -0.000991 0.002411 0.000001 0.000000 23 H -0.000005 -0.000041 -0.001023 0.000019 0.000000 0.000000 19 20 21 22 23 1 C -0.009031 -0.046010 -0.051870 0.002997 0.003451 2 C 0.000215 0.003981 -0.001005 -0.000346 0.000040 3 C 0.000049 -0.000346 0.000045 0.003980 -0.000993 4 C 0.000754 0.002997 0.003450 -0.046022 -0.051831 5 C -0.024387 0.001094 0.000032 -0.003367 0.001587 6 C 0.002092 0.000000 0.000002 0.000055 -0.000021 7 O 0.001389 0.000000 0.000000 0.000000 0.000000 8 C -0.022244 0.000054 -0.000021 0.000000 0.000002 9 C 0.388048 -0.003342 0.001584 0.001102 0.000032 10 C -0.001199 0.387081 0.396776 -0.037077 -0.042562 11 C -0.000225 -0.037056 -0.042578 0.387068 0.396785 12 H -0.000101 -0.000996 -0.001019 -0.000045 -0.000017 13 H -0.000006 -0.000021 -0.000041 0.000001 -0.000005 14 H 0.000000 0.000001 -0.000005 -0.000021 -0.000041 15 H -0.000008 -0.000045 -0.000017 -0.000991 -0.001023 16 H -0.000082 -0.000145 0.000008 0.002411 0.000019 17 O -0.000002 0.000000 0.000000 0.000001 0.000000 18 O -0.000964 0.000001 0.000000 0.000000 0.000000 19 H 0.374461 0.002408 0.000019 -0.000145 0.000008 20 H 0.002408 0.495844 -0.026077 -0.004335 0.002060 21 H 0.000019 -0.026077 0.473415 0.002066 -0.005572 22 H -0.000145 -0.004335 0.002066 0.495935 -0.026089 23 H 0.000008 0.002060 -0.005572 -0.026089 0.473386 Mulliken charges: 1 1 C -0.250421 2 C -0.227134 3 C -0.226992 4 C -0.250522 5 C -0.366654 6 C 0.915246 7 O -0.712553 8 C 0.915273 9 C -0.366713 10 C -0.422645 11 C -0.422536 12 H 0.267392 13 H 0.268282 14 H 0.268253 15 H 0.267318 16 H 0.288945 17 O -0.590322 18 O -0.590444 19 H 0.288953 20 H 0.222853 21 H 0.250809 22 H 0.222826 23 H 0.250786 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016971 2 C 0.041148 3 C 0.041262 4 C 0.016796 5 C -0.077710 6 C 0.915246 7 O -0.712553 8 C 0.915273 9 C -0.077760 10 C 0.051017 11 C 0.051075 17 O -0.590322 18 O -0.590444 APT charges: 1 1 C -0.355792 2 C -0.499238 3 C -0.499279 4 C -0.356563 5 C -0.508889 6 C -0.145878 7 O -0.531763 8 C -0.145276 9 C -0.508555 10 C -1.287668 11 C -1.287104 12 H 0.565924 13 H 0.553489 14 H 0.553598 15 H 0.566113 16 H 0.605766 17 O 0.252667 18 O 0.252079 19 H 0.605498 20 H 0.453344 21 H 0.632175 22 H 0.452969 23 H 0.632383 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.210132 2 C 0.054250 3 C 0.054320 4 C 0.209550 5 C 0.096877 6 C -0.145878 7 O -0.531763 8 C -0.145276 9 C 0.096943 10 C -0.202149 11 C -0.201752 17 O 0.252667 18 O 0.252079 Electronic spatial extent (au): = 1863.6380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3213 Y= 0.0055 Z= -2.2650 Tot= 6.7148 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1147 YY= -85.0877 ZZ= -71.4782 XY= 0.0008 XZ= 0.5033 YZ= -0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5545 YY= -4.5275 ZZ= 9.0820 XY= 0.0008 XZ= 0.5033 YZ= -0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.1322 YYY= 0.0639 ZZZ= 0.3990 XYY= 31.8171 XXY= -0.0451 XXZ= -12.6532 XZZ= -9.4512 YZZ= -0.0006 YYZ= -2.8820 XYZ= 0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.7607 YYYY= -860.9510 ZZZZ= -368.3127 XXXY= 0.1407 XXXZ= 4.7249 YYYX= -0.0540 YYYZ= -0.0140 ZZZX= -24.6801 ZZZY= -0.0047 XXYY= -394.5496 XXZZ= -276.8304 YYZZ= -179.7720 XXYZ= -0.0024 YYXZ= -2.2864 ZZXY= -0.0249 N-N= 8.246743097868D+02 E-N=-3.066500465222D+03 KE= 6.044479320226D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.099 -0.024 119.004 0.688 0.007 88.451 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 -0.000066323 0.000041962 -0.000098222 2 6 0.000011888 0.000042091 0.000047046 3 6 0.000012287 -0.000047974 0.000030530 4 6 -0.000035216 0.000005702 -0.000090548 5 6 0.000000211 0.000009596 -0.000051267 6 6 0.000036374 -0.000053128 -0.000011787 7 8 -0.000014206 -0.000007951 0.000039394 8 6 0.000003959 0.000057440 0.000010096 9 6 0.000068743 -0.000069066 0.000063594 10 6 -0.000004289 -0.000004074 0.000015720 11 6 0.000000908 -0.000005002 0.000009683 12 1 -0.000005605 0.000001217 -0.000002751 13 1 -0.000001138 0.000000409 -0.000002275 14 1 -0.000005525 -0.000001147 -0.000002808 15 1 -0.000014668 -0.000004532 -0.000012398 16 1 0.000036664 0.000017048 0.000066899 17 8 -0.000011730 -0.000014419 0.000008562 18 8 -0.000023294 0.000023897 -0.000013242 19 1 0.000010766 -0.000002490 -0.000007248 20 1 0.000004165 0.000007336 0.000001429 21 1 -0.000002386 -0.000006344 -0.000005970 22 1 0.000001263 0.000004674 0.000001909 23 1 -0.000002847 0.000004756 0.000003654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098222 RMS 0.000031315 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 1.319775 -1.354526 0.290266 2 6 0 0.895431 -0.692575 1.424860 3 6 0 0.895010 0.693664 1.424775 4 6 0 1.318364 1.355704 0.289795 5 6 0 -0.253343 0.691506 -1.083304 6 6 0 -1.376902 1.146957 -0.232695 7 8 0 -1.923906 -0.001239 0.338608 8 6 0 -1.374944 -1.148319 -0.233273 9 6 0 -0.252569 -0.690532 -1.083942 10 6 0 2.457685 -0.778954 -0.534380 11 6 0 2.456427 0.780932 -0.535310 12 1 0 1.167122 -2.415548 0.221235 13 1 0 0.363019 -1.225512 2.187884 14 1 0 0.362541 1.226400 2.187898 15 1 0 1.165463 2.416722 0.221040 16 1 0 0.124548 1.323755 -1.854514 17 8 0 -1.792925 2.239131 0.001572 18 8 0 -1.788890 -2.241312 0.000936 19 1 0 0.127087 -1.322093 -1.854751 20 1 0 2.427498 -1.168233 -1.543045 21 1 0 3.383489 -1.128623 -0.089812 22 1 0 2.424581 1.168885 -1.544431 23 1 0 3.382159 1.132611 -0.092207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380417 0.000000 3 C 2.379626 1.386239 0.000000 4 C 2.710230 2.379641 1.380473 0.000000 5 C 2.923635 3.086462 2.758474 2.190165 0.000000 6 C 3.715235 3.360783 2.848555 2.753367 1.480999 7 O 3.514995 3.099443 3.099828 3.515109 2.300546 8 C 2.752839 2.848107 3.360761 3.714517 2.316354 9 C 2.191256 2.758985 3.086519 2.922681 1.382038 10 C 1.518605 2.507333 2.906690 2.556185 3.132609 11 C 2.556116 2.906922 2.507504 1.518666 2.766071 12 H 1.074168 2.119238 3.345109 3.774906 3.656956 13 H 2.129080 1.072236 2.132741 3.343367 3.841293 14 H 3.343424 2.132759 1.072234 2.129111 3.371377 15 H 3.775039 3.345120 2.119210 1.074182 2.586638 16 H 3.633433 3.926084 3.427005 2.454440 1.066445 17 O 4.763047 4.224678 3.411593 3.247096 2.437706 18 O 3.245597 3.410532 4.224301 4.762036 3.483518 19 H 2.454517 3.426732 3.925337 3.631640 2.189620 20 H 2.150066 3.373713 3.824022 3.310549 3.294981 21 H 2.110546 2.945301 3.436166 3.252802 4.186459 22 H 3.309729 3.823614 3.373664 2.150116 2.758950 23 H 3.253545 3.437529 2.946154 2.110674 3.793906 6 7 8 9 10 6 C 0.000000 7 O 1.394257 0.000000 8 C 2.295277 1.394346 0.000000 9 C 2.316271 2.300465 1.480855 0.000000 10 C 4.301652 4.534896 3.862142 2.766824 0.000000 11 C 3.862637 4.534627 4.300307 3.131272 1.559886 12 H 4.401086 3.923916 2.876551 2.587410 2.216968 13 H 3.809873 3.185700 2.981354 3.371943 3.463778 14 H 2.981818 3.186660 3.810540 3.841604 3.977671 15 H 2.877812 3.924864 4.401090 3.656340 3.528859 16 H 2.217184 3.280481 3.314822 2.189372 3.407002 17 O 1.191973 2.269362 3.421210 3.483383 5.240588 18 O 3.421210 2.269400 1.191989 2.437655 4.523102 19 H 3.315005 3.280556 2.217089 1.066374 2.733142 20 H 4.642261 4.882337 4.021749 2.760749 1.081598 21 H 5.278258 5.442699 4.760636 3.794883 1.084907 22 H 4.021493 4.881021 4.639500 3.291901 2.194396 23 H 4.761156 5.442935 5.277553 4.185527 2.168928 11 12 13 14 15 11 C 0.000000 12 H 3.528760 0.000000 13 H 3.977934 2.435257 0.000000 14 H 3.463908 4.216503 2.451912 0.000000 15 H 2.216859 4.832271 4.216427 2.435175 0.000000 16 H 2.733609 4.402054 4.785040 4.050581 2.566322 17 O 4.524553 5.520522 4.629449 3.232905 2.971829 18 O 5.238724 2.969327 3.231919 4.629955 5.520320 19 H 3.404330 2.566522 4.050665 4.784690 4.400667 20 H 2.194450 2.501405 4.264409 4.890629 4.190064 21 H 2.168942 2.581706 3.784247 4.456481 4.193536 22 H 1.081595 4.188906 4.890128 4.264457 2.501873 23 H 1.084895 4.194528 4.458112 3.784939 2.580854 16 17 18 19 20 16 H 0.000000 17 O 2.821288 0.000000 18 O 4.451251 4.480444 0.000000 19 H 2.645849 4.451370 2.821259 0.000000 20 H 3.407432 5.639853 4.616634 2.326527 0.000000 21 H 4.443988 6.176194 5.291485 3.708988 1.739935 22 H 2.326002 4.617673 5.636571 3.402902 2.337120 23 H 3.708678 5.292889 6.175093 4.441579 2.882740 21 22 23 21 H 0.000000 22 H 2.883395 0.000000 23 H 2.261235 1.739893 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): 1.2392655 0.8975640 0.6736702 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 825.3354747815 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.148592 0.000083 -0.021531 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) = -605.611033525 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= 1.22D-01 9.31D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.91D-02 4.66D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.79D-04 2.81D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.77D-06 2.66D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.80D-08 2.06D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.76D-10 2.10D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.70D-12 1.57D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 7.87D-15 8.97D-09. 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 -0.005266167 0.001795405 -0.006200490 2 6 -0.000472472 0.002167766 0.001386783 3 6 -0.000472052 -0.002173225 0.001368811 4 6 -0.005241522 -0.001750636 -0.006196296 5 6 0.005573466 0.003449361 0.004813508 6 6 0.000308761 0.000188772 0.000069218 7 8 0.000138615 -0.000007602 -0.000727459 8 6 0.000274222 -0.000184814 0.000088259 9 6 0.005638291 -0.003503711 0.004923088 10 6 0.000307859 0.000004601 0.000044654 11 6 0.000315017 -0.000012566 0.000038513 12 1 -0.000107289 0.000111682 -0.000136287 13 1 0.000430454 0.000023378 0.000211710 14 1 0.000425250 -0.000023810 0.000210665 15 1 -0.000115653 -0.000115220 -0.000145595 16 1 -0.000537523 -0.000337149 0.000025163 17 8 -0.000375181 -0.000019154 -0.000044065 18 8 -0.000388134 0.000026736 -0.000064536 19 1 -0.000563578 0.000349726 -0.000050014 20 1 0.000185487 0.000020968 0.000001259 21 1 -0.000120366 -0.000035666 0.000185891 22 1 0.000183095 -0.000008864 0.000001518 23 1 -0.000120580 0.000034022 0.000195702 ------------------------------------------------------------------- Cartesian Forces: Max 0.006200490 RMS 0.002047611 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 = 0.000007885 at pt 43 Maximum DWI gradient std dev = 0.039831904 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 = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 0.27563 # 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 1.306686 -1.349824 0.275522 2 6 0 0.894465 -0.687408 1.427795 3 6 0 0.894027 0.688522 1.427688 4 6 0 1.305338 1.351065 0.275102 5 6 0 -0.239959 0.698433 -1.070679 6 6 0 -1.376108 1.147467 -0.232680 7 8 0 -1.923638 -0.001248 0.337235 8 6 0 -1.374201 -1.148835 -0.233229 9 6 0 -0.239069 -0.697568 -1.071219 10 6 0 2.458519 -0.778854 -0.534423 11 6 0 2.457291 0.780857 -0.535328 12 1 0 1.163924 -2.413059 0.216802 13 1 0 0.374825 -1.225651 2.195812 14 1 0 0.374234 1.226550 2.195753 15 1 0 1.162170 2.414259 0.216529 16 1 0 0.111685 1.321038 -1.863070 17 8 0 -1.793688 2.239187 0.001581 18 8 0 -1.789712 -2.241377 0.000911 19 1 0 0.113796 -1.319230 -1.863820 20 1 0 2.433237 -1.167390 -1.543441 21 1 0 3.380504 -1.130092 -0.083542 22 1 0 2.430392 1.168187 -1.544773 23 1 0 3.379197 1.134040 -0.085825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391565 0.000000 3 C 2.377526 1.375930 0.000000 4 C 2.700890 2.377581 1.391615 0.000000 5 C 2.898228 3.074060 2.743695 2.150581 0.000000 6 C 3.700286 3.358488 2.849731 2.736686 1.481455 7 O 3.501066 3.098684 3.099050 3.501271 2.303595 8 C 2.736124 2.849343 3.358479 3.699707 2.323839 9 C 2.151397 2.744098 3.074034 2.897356 1.396001 10 C 1.519453 2.510961 2.907009 2.553765 3.122777 11 C 2.553658 2.907245 2.511125 1.519517 2.751100 12 H 1.074382 2.125319 3.340493 3.767231 3.648271 13 H 2.138059 1.072185 2.126886 3.345810 3.840576 14 H 3.345811 2.126883 1.072186 2.138073 3.365370 15 H 3.767318 3.340534 2.125317 1.074387 2.562602 16 H 3.624238 3.934004 3.441107 2.448977 1.067320 17 O 4.750618 4.221992 3.414990 3.235358 2.436748 18 O 3.233876 3.414033 4.221665 4.749753 3.491779 19 H 2.449634 3.441420 3.933682 3.622877 2.196629 20 H 2.147330 3.380303 3.826380 3.304827 3.294052 21 H 2.116112 2.942873 3.431289 3.254395 4.174410 22 H 3.304023 3.826024 3.380239 2.147356 2.752492 23 H 3.255066 3.432581 2.943684 2.116190 3.775975 6 7 8 9 10 6 C 0.000000 7 O 1.394323 0.000000 8 C 2.296303 1.394370 0.000000 9 C 2.323824 2.303557 1.481348 0.000000 10 C 4.301875 4.535169 3.862298 2.751680 0.000000 11 C 3.862764 4.534930 4.300616 3.121422 1.559711 12 H 4.396719 3.919742 2.871039 2.563259 2.216064 13 H 3.820344 3.199438 2.994200 3.365892 3.463464 14 H 2.994535 3.200280 3.820920 3.840765 3.977404 15 H 2.872179 3.920645 4.396715 3.647634 3.527098 16 H 2.214007 3.276022 3.311270 2.196548 3.417964 17 O 1.192101 2.269163 3.421959 3.491743 5.241864 18 O 3.421972 2.269191 1.192107 2.436658 4.524712 19 H 3.311348 3.276104 2.214045 1.067330 2.749006 20 H 4.646264 4.886634 4.026609 2.754079 1.081535 21 H 5.275877 5.439235 4.757098 3.776758 1.084767 22 H 4.026346 4.885398 4.643669 3.291097 2.193756 23 H 4.757592 5.439478 5.275229 4.173445 2.169805 11 12 13 14 15 11 C 0.000000 12 H 3.526981 0.000000 13 H 3.977670 2.439076 0.000000 14 H 3.463606 4.217417 2.452201 0.000000 15 H 2.215994 4.827318 4.217395 2.439021 0.000000 16 H 2.748920 4.401880 4.798894 4.068402 2.573593 17 O 4.526127 5.516990 4.639203 3.246493 2.968830 18 O 5.240084 2.966487 3.245691 4.639667 5.516796 19 H 3.415732 2.574533 4.069091 4.798849 4.400668 20 H 2.193750 2.502260 4.268778 4.894079 4.188236 21 H 2.169829 2.578651 3.773419 4.448214 4.192073 22 H 1.081539 4.187172 4.893648 4.268808 2.502652 23 H 1.084760 4.192962 4.449748 3.774117 2.577904 16 17 18 19 20 16 H 0.000000 17 O 2.819640 0.000000 18 O 4.447531 4.480566 0.000000 19 H 2.640268 4.447533 2.819737 0.000000 20 H 3.418192 5.644357 4.622961 2.346382 0.000000 21 H 4.456449 6.175076 5.288972 3.725124 1.740693 22 H 2.345438 4.623971 5.641236 3.414037 2.335579 23 H 3.724272 5.290344 6.174025 4.454509 2.883760 21 22 23 21 H 0.000000 22 H 2.884440 0.000000 23 H 2.264134 1.740668 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): 1.2415685 0.8998415 0.6747085 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 825.8776220941 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= -0.000034 0.000003 0.000022 Rot= 1.000000 -0.000001 -0.000038 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) = -605.613215158 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.22D-01 9.24D-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= 1.90D-02 4.60D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.79D-04 2.80D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.78D-06 2.66D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.75D-08 2.02D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.72D-10 1.92D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.68D-12 1.50D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 7.83D-15 9.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 -0.011620178 0.004023521 -0.013306706 2 6 -0.000997336 0.004361375 0.002729264 3 6 -0.001001409 -0.004351754 0.002725937 4 6 -0.011611799 -0.004015532 -0.013291750 5 6 0.012220136 0.006877002 0.011007461 6 6 0.000572513 0.000519760 0.000145230 7 8 0.000250480 -0.000002335 -0.001735724 8 6 0.000559505 -0.000525570 0.000148363 9 6 0.012241362 -0.006903960 0.011004832 10 6 0.000766280 0.000070559 0.000022056 11 6 0.000778511 -0.000058344 0.000031504 12 1 -0.000203888 0.000228779 -0.000304038 13 1 0.000954357 0.000012544 0.000548986 14 1 0.000951025 -0.000010945 0.000548050 15 1 -0.000203414 -0.000226178 -0.000303498 16 1 -0.001142611 -0.000510793 -0.000378602 17 8 -0.000858130 0.000031586 -0.000035676 18 8 -0.000886792 -0.000039464 -0.000045023 19 1 -0.001152547 0.000517734 -0.000366616 20 1 0.000425042 0.000052893 -0.000025919 21 1 -0.000235035 -0.000101430 0.000452352 22 1 0.000427662 -0.000050255 -0.000024994 23 1 -0.000233735 0.000100806 0.000454512 ------------------------------------------------------------------- Cartesian Forces: Max 0.013306706 RMS 0.004441798 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 = 0.000005674 at pt 69 Maximum DWI gradient std dev = 0.018366314 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 = 0.27559 NET REACTION COORDINATE UP TO THIS POINT = 0.55122 # 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 1.293769 -1.345335 0.260728 2 6 0 0.893370 -0.682494 1.430773 3 6 0 0.892929 0.683617 1.430665 4 6 0 1.292427 1.346584 0.260323 5 6 0 -0.226493 0.705749 -1.058144 6 6 0 -1.375491 1.147999 -0.232561 7 8 0 -1.923479 -0.001250 0.335778 8 6 0 -1.373596 -1.149373 -0.233107 9 6 0 -0.225590 -0.704897 -1.058676 10 6 0 2.459409 -0.778766 -0.534395 11 6 0 2.458192 0.780781 -0.535292 12 1 0 1.161545 -2.410739 0.212800 13 1 0 0.387213 -1.226070 2.203917 14 1 0 0.386589 1.226981 2.203840 15 1 0 1.159804 2.411952 0.212539 16 1 0 0.097869 1.317271 -1.871834 17 8 0 -1.794421 2.239250 0.001584 18 8 0 -1.790464 -2.241445 0.000908 19 1 0 0.099944 -1.315497 -1.872573 20 1 0 2.438863 -1.166558 -1.543795 21 1 0 3.377667 -1.131569 -0.077500 22 1 0 2.436047 1.167383 -1.545118 23 1 0 3.376377 1.135511 -0.079761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403098 0.000000 3 C 2.376147 1.366112 0.000000 4 C 2.691919 2.376207 1.403148 0.000000 5 C 2.873597 3.062029 2.729060 2.110957 0.000000 6 C 3.685783 3.356355 2.850912 2.720323 1.482353 7 O 3.487532 3.098023 3.098382 3.487749 2.307082 8 C 2.719762 2.850545 3.356356 3.685234 2.331953 9 C 2.111739 2.729456 3.062005 2.872752 1.410646 10 C 1.520506 2.514683 2.907557 2.551575 3.113225 11 C 2.551450 2.907792 2.514851 1.520574 2.736154 12 H 1.074647 2.131245 3.336224 3.759902 3.640665 13 H 2.147569 1.072111 2.121456 3.348958 3.840521 14 H 3.348951 2.121452 1.072112 2.147582 3.359776 15 H 3.759984 3.336268 2.131243 1.074655 2.539210 16 H 3.614895 3.941967 3.455451 2.444161 1.068299 17 O 4.738493 4.219407 3.418204 3.223729 2.435785 18 O 3.222269 3.417281 4.219099 4.737664 3.500507 19 H 2.444807 3.455766 3.941658 3.613577 2.203473 20 H 2.144645 3.386875 3.828900 3.299248 3.293253 21 H 2.121962 2.940797 3.426862 3.256316 4.162615 22 H 3.298428 3.828554 3.386816 2.144667 2.745791 23 H 3.256959 3.428145 2.941616 2.122041 3.758004 6 7 8 9 10 6 C 0.000000 7 O 1.394300 0.000000 8 C 2.297373 1.394342 0.000000 9 C 2.331944 2.307043 1.482241 0.000000 10 C 4.302324 4.535575 3.862648 2.736705 0.000000 11 C 3.863111 4.535347 4.301094 3.111890 1.559548 12 H 4.393122 3.916393 2.866499 2.539821 2.214969 13 H 3.831417 3.213942 3.007560 3.360307 3.463009 14 H 3.007859 3.214751 3.831974 3.840694 3.977127 15 H 2.867650 3.917316 4.393148 3.640063 3.525276 16 H 2.210579 3.270764 3.306806 2.203410 3.429139 17 O 1.192122 2.268960 3.422709 3.500483 5.243164 18 O 3.422725 2.268988 1.192126 2.435678 4.526301 19 H 3.306866 3.270826 2.210602 1.068286 2.765119 20 H 4.650356 4.890886 4.031506 2.747323 1.081523 21 H 5.273802 5.436043 4.753843 3.758752 1.084629 22 H 4.031254 4.889676 4.647806 3.290345 2.193081 23 H 4.754340 5.436300 5.273182 4.161675 2.170709 11 12 13 14 15 11 C 0.000000 12 H 3.525157 0.000000 13 H 3.977395 2.442863 0.000000 14 H 3.463160 4.218745 2.453052 0.000000 15 H 2.214900 4.822692 4.218731 2.442806 0.000000 16 H 2.765013 4.401723 4.812905 4.086886 2.582759 17 O 4.527702 5.514050 4.649542 3.260587 2.966778 18 O 5.241416 2.964442 3.259833 4.649995 5.513890 19 H 3.426958 2.583667 4.087578 4.812849 4.400555 20 H 2.193076 2.503029 4.272956 4.897513 4.186459 21 H 2.170735 2.575217 3.762527 4.440025 4.190416 22 H 1.081527 4.185402 4.897101 4.272998 2.503419 23 H 1.084621 4.191296 4.441548 3.763247 2.574478 16 17 18 19 20 16 H 0.000000 17 O 2.817889 0.000000 18 O 4.442683 4.480697 0.000000 19 H 2.632770 4.442669 2.817970 0.000000 20 H 3.428888 5.648754 4.629114 2.366606 0.000000 21 H 4.469176 6.174072 5.286544 3.741602 1.741435 22 H 2.365647 4.630123 5.645680 3.424807 2.333943 23 H 3.740745 5.287911 6.173053 4.467284 2.884761 21 22 23 21 H 0.000000 22 H 2.885434 0.000000 23 H 2.267082 1.741409 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): 1.2436985 0.9020156 0.6756739 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 826.3821661403 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= -0.000019 0.000000 0.000034 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=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) = -605.617082426 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= 1.21D-01 8.94D-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= 1.88D-02 4.47D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.76D-04 2.76D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.75D-06 2.62D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.70D-08 2.02D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.64D-10 1.87D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.62D-12 1.44D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 7.64D-15 9.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 470 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018199392 0.006246852 -0.020845589 2 6 -0.001614580 0.006363773 0.004152270 3 6 -0.001618207 -0.006353792 0.004150811 4 6 -0.018197399 -0.006241081 -0.020831163 5 6 0.019179168 0.010660601 0.017294588 6 6 0.000760720 0.000769960 0.000331588 7 8 0.000175565 -0.000002154 -0.002827922 8 6 0.000745862 -0.000776409 0.000332361 9 6 0.019188699 -0.010670053 0.017300159 10 6 0.001260920 0.000115426 0.000085578 11 6 0.001274461 -0.000101701 0.000095409 12 1 -0.000252665 0.000323375 -0.000458678 13 1 0.001546059 -0.000031301 0.000915635 14 1 0.001542583 0.000032773 0.000913943 15 1 -0.000250735 -0.000322299 -0.000457036 16 1 -0.001738216 -0.000718568 -0.000697511 17 8 -0.001331685 0.000030707 -0.000031502 18 8 -0.001362208 -0.000041109 -0.000038250 19 1 -0.001740690 0.000712977 -0.000696220 20 1 0.000670844 0.000100380 -0.000047117 21 1 -0.000357312 -0.000181193 0.000701621 22 1 0.000673693 -0.000097806 -0.000046521 23 1 -0.000355486 0.000180641 0.000703546 ------------------------------------------------------------------- Cartesian Forces: Max 0.020845589 RMS 0.006943113 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 = 0.000002639 at pt 25 Maximum DWI gradient std dev = 0.009531568 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 = 0.27561 NET REACTION COORDINATE UP TO THIS POINT = 0.82683 # 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 1.280848 -1.340918 0.245894 2 6 0 0.892223 -0.677999 1.433668 3 6 0 0.891780 0.679128 1.433560 4 6 0 1.279506 1.342170 0.245499 5 6 0 -0.212917 0.713174 -1.045680 6 6 0 -1.374964 1.148504 -0.232292 7 8 0 -1.923449 -0.001251 0.334242 8 6 0 -1.373079 -1.149881 -0.232839 9 6 0 -0.212009 -0.712327 -1.046209 10 6 0 2.460302 -0.778678 -0.534323 11 6 0 2.459094 0.780701 -0.535214 12 1 0 1.159586 -2.408411 0.208909 13 1 0 0.400276 -1.226808 2.212154 14 1 0 0.399626 1.227730 2.212063 15 1 0 1.157861 2.409632 0.208662 16 1 0 0.084098 1.312769 -1.879791 17 8 0 -1.795132 2.239266 0.001571 18 8 0 -1.791189 -2.241467 0.000893 19 1 0 0.086158 -1.311040 -1.880522 20 1 0 2.444532 -1.165645 -1.544168 21 1 0 3.374755 -1.133195 -0.071528 22 1 0 2.441737 1.166489 -1.545488 23 1 0 3.373479 1.137133 -0.073776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414673 0.000000 3 C 2.375396 1.357126 0.000000 4 C 2.683088 2.375461 1.414724 0.000000 5 C 2.849349 3.050224 2.714432 2.071257 0.000000 6 C 3.671406 3.354352 2.851930 2.704072 1.483734 7 O 3.474195 3.097537 3.097891 3.474417 2.310954 8 C 2.703518 2.851581 3.354362 3.670876 2.340440 9 C 2.072023 2.714829 3.050204 2.848522 1.425501 10 C 1.521830 2.518333 2.908268 2.549587 3.103741 11 C 2.549443 2.908502 2.518503 1.521902 2.721172 12 H 1.074994 2.136784 3.332324 3.752675 3.633462 13 H 2.157454 1.072028 2.116690 3.352675 3.840966 14 H 3.352660 2.116684 1.072030 2.157466 3.354529 15 H 3.752751 3.332367 2.136778 1.075003 2.516024 16 H 3.604553 3.949080 3.468738 2.438590 1.069333 17 O 4.726422 4.217015 3.421128 3.212115 2.434974 18 O 3.210674 3.420231 4.216721 4.725617 3.509439 19 H 2.439226 3.469055 3.948789 3.603272 2.209943 20 H 2.142242 3.393371 3.831590 3.293831 3.292489 21 H 2.127992 2.938671 3.422713 3.258528 4.150836 22 H 3.292993 3.831253 3.393318 2.142260 2.739067 23 H 3.259145 3.423992 2.939499 2.128074 3.739862 6 7 8 9 10 6 C 0.000000 7 O 1.394178 0.000000 8 C 2.298385 1.394217 0.000000 9 C 2.340430 2.310909 1.483613 0.000000 10 C 4.302850 4.536086 3.863094 2.721705 0.000000 11 C 3.863553 4.535866 4.301642 3.102424 1.559379 12 H 4.389789 3.913468 2.862417 2.516604 2.213659 13 H 3.843033 3.229279 3.021374 3.355073 3.462321 14 H 3.021642 3.230059 3.843574 3.841126 3.976770 15 H 2.863580 3.914409 4.389842 3.632887 3.523308 16 H 2.206829 3.264787 3.301584 2.209876 3.439590 17 O 1.192055 2.268711 3.423360 3.509419 5.244415 18 O 3.423378 2.268740 1.192060 2.434852 4.527846 19 H 3.301650 3.264850 2.206854 1.069318 2.780687 20 H 4.654552 4.895252 4.036580 2.740560 1.081563 21 H 5.271795 5.432947 4.750603 3.740589 1.084475 22 H 4.036337 4.894062 4.652035 3.289619 2.192366 23 H 4.751102 5.433216 5.271199 4.149921 2.171710 11 12 13 14 15 11 C 0.000000 12 H 3.523190 0.000000 13 H 3.977041 2.446575 0.000000 14 H 3.462481 4.220389 2.454539 0.000000 15 H 2.213589 4.818043 4.220381 2.446514 0.000000 16 H 2.780573 4.400741 4.826327 4.104882 2.591855 17 O 4.529237 5.511284 4.660490 3.275125 2.965144 18 O 5.242691 2.962806 3.274405 4.660931 5.511151 19 H 3.437449 2.592719 4.105577 4.826269 4.399618 20 H 2.192364 2.503763 4.276994 4.900934 4.184559 21 H 2.171736 2.571341 3.751199 4.431721 4.188645 22 H 1.081567 4.183506 4.900542 4.277050 2.504153 23 H 1.084467 4.189524 4.433241 3.751942 2.570601 16 17 18 19 20 16 H 0.000000 17 O 2.815923 0.000000 18 O 4.436921 4.480735 0.000000 19 H 2.623810 4.436914 2.815999 0.000000 20 H 3.439015 5.653094 4.635293 2.386671 0.000000 21 H 4.481180 6.173052 5.283985 3.757520 1.742135 22 H 2.385711 4.636302 5.650055 3.434989 2.332135 23 H 3.756669 5.285349 6.172059 4.479325 2.885789 21 22 23 21 H 0.000000 22 H 2.886455 0.000000 23 H 2.270329 1.742108 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): 1.2457723 0.9041405 0.6765983 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 826.8798679541 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000004 0.000000 0.000053 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=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) = -605.622595695 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= 1.21D-01 8.46D-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= 1.87D-02 4.21D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.70D-04 2.69D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.70D-06 2.55D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.64D-08 1.99D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.53D-10 2.10D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.49D-12 1.35D-07. 15 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.93D-15 7.27D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 471 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024308796 0.008261031 -0.027760109 2 6 -0.002204777 0.007638957 0.005237767 3 6 -0.002208651 -0.007628949 0.005236440 4 6 -0.024309720 -0.008257635 -0.027743135 5 6 0.025697980 0.014051071 0.023087772 6 6 0.000934684 0.000943970 0.000735017 7 8 -0.000105630 -0.000002428 -0.003997193 8 6 0.000916047 -0.000950269 0.000734662 9 6 0.025708128 -0.014055929 0.023093120 10 6 0.001643263 0.000165774 0.000158203 11 6 0.001657367 -0.000151242 0.000167591 12 1 -0.000296849 0.000421628 -0.000618402 13 1 0.002154468 -0.000107184 0.001254204 14 1 0.002150482 0.000108972 0.001252230 15 1 -0.000294417 -0.000420667 -0.000616285 16 1 -0.002212159 -0.000951723 -0.000900900 17 8 -0.001756051 -0.000056735 -0.000082568 18 8 -0.001787854 0.000044741 -0.000087520 19 1 -0.002214457 0.000944406 -0.000899591 20 1 0.000911495 0.000149261 -0.000067829 21 1 -0.000495595 -0.000270500 0.000941079 22 1 0.000914628 -0.000146588 -0.000067532 23 1 -0.000493587 0.000270038 0.000942977 ------------------------------------------------------------------- Cartesian Forces: Max 0.027760109 RMS 0.009235953 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 = 0.000006386 at pt 18 Maximum DWI gradient std dev = 0.006617584 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 = 0.27562 NET REACTION COORDINATE UP TO THIS POINT = 1.10245 # 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 1.267848 -1.336512 0.231066 2 6 0 0.891052 -0.674032 1.436360 3 6 0 0.890607 0.675166 1.436251 4 6 0 1.266505 1.337765 0.230680 5 6 0 -0.199193 0.720534 -1.033212 6 6 0 -1.374455 1.148971 -0.231822 7 8 0 -1.923564 -0.001252 0.332590 8 6 0 -1.372579 -1.150351 -0.232369 9 6 0 -0.198280 -0.719689 -1.033738 10 6 0 2.461149 -0.778581 -0.534235 11 6 0 2.459947 0.780611 -0.535122 12 1 0 1.157716 -2.405957 0.204871 13 1 0 0.414095 -1.227909 2.220455 14 1 0 0.413421 1.228841 2.220351 15 1 0 1.156006 2.407184 0.204637 16 1 0 0.070861 1.307612 -1.886598 17 8 0 -1.795837 2.239227 0.001527 18 8 0 -1.791906 -2.241433 0.000848 19 1 0 0.072909 -1.305927 -1.887322 20 1 0 2.450375 -1.164659 -1.544584 21 1 0 3.371590 -1.135010 -0.065449 22 1 0 2.447599 1.165519 -1.545903 23 1 0 3.370325 1.138946 -0.067686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426039 0.000000 3 C 2.375212 1.349199 0.000000 4 C 2.674277 2.375281 1.426092 0.000000 5 C 2.825252 3.038460 2.699624 2.031420 0.000000 6 C 3.657000 3.352416 2.852624 2.687791 1.485605 7 O 3.460973 3.097258 3.097606 3.461198 2.315134 8 C 2.687244 2.852291 3.352434 3.656487 2.349126 9 C 2.032174 2.700021 3.038444 2.824440 1.440223 10 C 1.523464 2.521782 2.909089 2.547781 3.094147 11 C 2.547618 2.909323 2.521955 1.523541 2.706055 12 H 1.075419 2.141783 3.328808 3.745391 3.626155 13 H 2.167569 1.071948 2.112755 3.356857 3.841732 14 H 3.356834 2.112747 1.071949 2.167582 3.349529 15 H 3.745460 3.328849 2.141774 1.075428 2.492714 16 H 3.592864 3.954956 3.480416 2.431736 1.070448 17 O 4.714315 4.214878 3.423696 3.200481 2.434417 18 O 3.199058 3.422821 4.214594 4.713529 3.518417 19 H 2.432361 3.480734 3.954680 3.591616 2.215871 20 H 2.140289 3.399740 3.834476 3.288652 3.291758 21 H 2.134070 2.936154 3.418643 3.260934 4.138853 22 H 3.287794 3.834146 3.399693 2.140303 2.732467 23 H 3.261527 3.419919 2.936992 2.134154 3.721394 6 7 8 9 10 6 C 0.000000 7 O 1.393949 0.000000 8 C 2.299322 1.393984 0.000000 9 C 2.349116 2.315083 1.485476 0.000000 10 C 4.303344 4.536666 3.863523 2.706573 0.000000 11 C 3.863977 4.536453 4.302154 3.092845 1.559192 12 H 4.386354 3.910653 2.858342 2.493267 2.212141 13 H 3.855143 3.245515 3.035550 3.350084 3.461307 14 H 3.035792 3.246270 3.855669 3.841880 3.976265 15 H 2.859515 3.911609 4.386430 3.625603 3.521140 16 H 2.202814 3.258167 3.295691 2.215797 3.448849 17 O 1.191920 2.268405 3.423901 3.518401 5.245583 18 O 3.423921 2.268435 1.191925 2.434279 4.529319 19 H 3.295764 3.258234 2.202841 1.070432 2.795107 20 H 4.658922 4.899861 4.041917 2.733924 1.081654 21 H 5.269648 5.429779 4.747130 3.722103 1.084300 22 H 4.041680 4.898689 4.656435 3.288921 2.191615 23 H 4.747629 5.430059 5.269074 4.137962 2.172828 11 12 13 14 15 11 C 0.000000 12 H 3.521024 0.000000 13 H 3.976540 2.450173 0.000000 14 H 3.461475 4.222308 2.456750 0.000000 15 H 2.212068 4.813141 4.222304 2.450108 0.000000 16 H 2.794987 4.398419 4.838860 4.121964 2.599974 17 O 4.530701 5.508408 4.672095 3.290118 2.963585 18 O 5.243879 2.961244 3.289427 4.672522 5.508298 19 H 3.446743 2.600796 4.122660 4.838799 4.397338 20 H 2.191616 2.504472 4.280883 4.904361 4.182491 21 H 2.172853 2.567024 3.739087 4.423058 4.186753 22 H 1.081658 4.181440 4.903987 4.280953 2.504862 23 H 1.084292 4.187632 4.424578 3.739851 2.566281 16 17 18 19 20 16 H 0.000000 17 O 2.813803 0.000000 18 O 4.430358 4.480662 0.000000 19 H 2.613540 4.430359 2.813875 0.000000 20 H 3.448360 5.657492 4.641632 2.406194 0.000000 21 H 4.491970 6.171893 5.281123 3.772231 1.742801 22 H 2.405233 4.642643 5.654481 3.444381 2.330180 23 H 3.771386 5.282484 6.170923 4.490148 2.886889 21 22 23 21 H 0.000000 22 H 2.887549 0.000000 23 H 2.273958 1.742772 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): 1.2478622 0.9062620 0.6775016 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 827.3925295201 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.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) = -605.629534280 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= 1.20D-01 7.87D-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= 1.85D-02 3.79D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.63D-04 2.59D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.64D-06 2.47D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.59D-08 1.90D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.42D-10 2.15D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.34D-12 1.29D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.01D-15 6.59D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 470 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029461770 0.009958177 -0.033341458 2 6 -0.002680908 0.008012729 0.005741068 3 6 -0.002685838 -0.008002577 0.005739696 4 6 -0.029462777 -0.009956056 -0.033319951 5 6 0.031208076 0.016519579 0.027937083 6 6 0.001178965 0.001025273 0.001366456 7 8 -0.000584118 -0.000002984 -0.005201912 8 6 0.001156193 -0.001031101 0.001365553 9 6 0.031221576 -0.016522244 0.027944617 10 6 0.001823019 0.000225019 0.000197596 11 6 0.001837401 -0.000209847 0.000206552 12 1 -0.000367710 0.000526654 -0.000794463 13 1 0.002731326 -0.000207626 0.001522690 14 1 0.002726869 0.000209775 0.001520545 15 1 -0.000365121 -0.000525756 -0.000792043 16 1 -0.002482754 -0.001190521 -0.000923165 17 8 -0.002123718 -0.000222636 -0.000203285 18 8 -0.002156884 0.000209415 -0.000206736 19 1 -0.002485524 0.001182275 -0.000921723 20 1 0.001138425 0.000192651 -0.000087718 21 1 -0.000654329 -0.000363944 0.001168198 22 1 0.001141787 -0.000189825 -0.000087690 23 1 -0.000652186 0.000363571 0.001170090 ------------------------------------------------------------------- Cartesian Forces: Max 0.033341458 RMS 0.011110798 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 = 0.000008158 at pt 28 Maximum DWI gradient std dev = 0.005041705 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 = 0.27562 NET REACTION COORDINATE UP TO THIS POINT = 1.37807 # 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 1.254729 -1.332079 0.216285 2 6 0 0.889874 -0.670640 1.438755 3 6 0 0.889427 0.671778 1.438646 4 6 0 1.253386 1.333332 0.215908 5 6 0 -0.185316 0.727694 -1.020681 6 6 0 -1.373894 1.149392 -0.231109 7 8 0 -1.923839 -0.001253 0.330787 8 6 0 -1.372028 -1.150775 -0.231656 9 6 0 -0.184396 -0.726849 -1.021202 10 6 0 2.461905 -0.778471 -0.534152 11 6 0 2.460709 0.780508 -0.535034 12 1 0 1.155657 -2.403295 0.200479 13 1 0 0.428736 -1.229395 2.228732 14 1 0 0.428039 1.230338 2.228617 15 1 0 1.153959 2.404528 0.200257 16 1 0 0.058591 1.301886 -1.891990 17 8 0 -1.796549 2.239129 0.001440 18 8 0 -1.792629 -2.241338 0.000760 19 1 0 0.060625 -1.300242 -1.892705 20 1 0 2.456491 -1.163624 -1.545044 21 1 0 3.368027 -1.137035 -0.059119 22 1 0 2.453732 1.164498 -1.546364 23 1 0 3.366773 1.140969 -0.061347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437030 0.000000 3 C 2.375511 1.342418 0.000000 4 C 2.665411 2.375584 1.437082 0.000000 5 C 2.801156 3.026581 2.684489 1.991435 0.000000 6 C 3.642460 3.350464 2.852861 2.671377 1.487942 7 O 3.447825 3.097201 3.097545 3.448053 2.319546 8 C 2.670838 2.852544 3.350490 3.641964 2.357857 9 C 1.992174 2.684885 3.026567 2.800358 1.454543 10 C 1.525422 2.524930 2.909955 2.546139 3.084319 11 C 2.545956 2.910189 2.525107 1.525503 2.690741 12 H 1.075905 2.146175 3.325660 3.737937 3.618360 13 H 2.177786 1.071876 2.109723 3.361410 3.842647 14 H 3.361380 2.109713 1.071878 2.177797 3.344666 15 H 3.737999 3.325699 2.146161 1.075914 2.469032 16 H 3.579572 3.959262 3.490051 2.423171 1.071619 17 O 4.702125 4.213015 3.425874 3.188819 2.434182 18 O 3.187411 3.425018 4.212741 4.701358 3.527314 19 H 2.423786 3.490370 3.958999 3.578358 2.221135 20 H 2.138899 3.405933 3.837550 3.283779 3.291076 21 H 2.140075 2.932984 3.414463 3.263443 4.126507 22 H 3.282900 3.837228 3.405892 2.138911 2.726116 23 H 3.264012 3.415737 2.933831 2.140159 3.702493 6 7 8 9 10 6 C 0.000000 7 O 1.393611 0.000000 8 C 2.300168 1.393642 0.000000 9 C 2.357846 2.319489 1.487806 0.000000 10 C 4.303702 4.537283 3.863827 2.691244 0.000000 11 C 3.864276 4.537076 4.302531 3.083029 1.558980 12 H 4.382520 3.907696 2.853899 2.469558 2.210434 13 H 3.867676 3.262689 3.049991 3.345229 3.459861 14 H 3.050207 3.263419 3.868189 3.842784 3.975527 15 H 2.855080 3.908665 4.382618 3.617828 3.518745 16 H 2.198589 3.250991 3.289214 2.221054 3.456520 17 O 1.191739 2.268035 3.424325 3.527302 5.246637 18 O 3.424347 2.268065 1.191743 2.434029 4.530692 19 H 3.289295 3.251060 2.198618 1.071603 2.807856 20 H 4.663509 4.904808 4.047556 2.727538 1.081793 21 H 5.267176 5.426405 4.743215 3.703183 1.084104 22 H 4.047325 4.903651 4.661049 3.288268 2.190838 23 H 4.743713 5.426695 5.266625 4.125636 2.174070 11 12 13 14 15 11 C 0.000000 12 H 3.518628 0.000000 13 H 3.975806 2.453624 0.000000 14 H 3.460038 4.224460 2.459733 0.000000 15 H 2.210360 4.807824 4.224459 2.453553 0.000000 16 H 2.807728 4.394354 4.850231 4.137754 2.606367 17 O 4.532067 5.505201 4.684376 3.305566 2.961821 18 O 5.244951 2.959477 3.304898 4.684790 5.505111 19 H 3.454446 2.607152 4.138450 4.850168 4.393312 20 H 2.190841 2.505156 4.284566 4.907768 4.180236 21 H 2.174095 2.562302 3.725886 4.413810 4.184738 22 H 1.081797 4.179187 4.907411 4.284652 2.505547 23 H 1.084096 4.185618 4.415331 3.726671 2.561555 16 17 18 19 20 16 H 0.000000 17 O 2.811592 0.000000 18 O 4.423116 4.480469 0.000000 19 H 2.602130 4.423125 2.811658 0.000000 20 H 3.456737 5.662039 4.648225 2.424810 0.000000 21 H 4.501124 6.170494 5.277825 3.785179 1.743439 22 H 2.423846 4.649238 5.659054 3.452804 2.328124 23 H 3.784338 5.279185 6.169545 4.499333 2.888099 21 22 23 21 H 0.000000 22 H 2.888752 0.000000 23 H 2.278005 1.743409 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): 1.2500285 0.9084173 0.6783998 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 827.9384710946 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000059 0.000000 0.000101 Rot= 1.000000 0.000000 -0.000045 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) = -605.637579069 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= 1.20D-01 7.20D-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= 1.83D-02 3.27D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.53D-04 2.46D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.56D-06 2.40D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.56D-08 2.15D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.35D-10 2.00D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-12 1.13D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.65D-15 8.37D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033403678 0.011275690 -0.037307807 2 6 -0.003011373 0.007620991 0.005623084 3 6 -0.003017891 -0.007610617 0.005621828 4 6 -0.033402171 -0.011273624 -0.037280235 5 6 0.035399755 0.017875731 0.031666042 6 6 0.001546922 0.001015067 0.002176508 7 8 -0.001219332 -0.000003696 -0.006400144 8 6 0.001520182 -0.001020151 0.002175564 9 6 0.035417988 -0.017878321 0.031677985 10 6 0.001767645 0.000287427 0.000191715 11 6 0.001782177 -0.000271680 0.000200347 12 1 -0.000478045 0.000632746 -0.000986922 13 1 0.003244613 -0.000320473 0.001699525 14 1 0.003239792 0.000322982 0.001697347 15 1 -0.000475545 -0.000631895 -0.000984305 16 1 -0.002519965 -0.001402174 -0.000772215 17 8 -0.002432680 -0.000444188 -0.000387868 18 8 -0.002467392 0.000429988 -0.000390032 19 1 -0.002523332 0.001393454 -0.000770590 20 1 0.001342806 0.000224866 -0.000104039 21 1 -0.000829533 -0.000453128 0.001378281 22 1 0.001346315 -0.000221823 -0.000104244 23 1 -0.000827259 0.000452827 0.001380175 ------------------------------------------------------------------- Cartesian Forces: Max 0.037307807 RMS 0.012483657 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 = 0.000008434 at pt 19 Maximum DWI gradient std dev = 0.003994099 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 = 0.27562 NET REACTION COORDINATE UP TO THIS POINT = 1.65369 # 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 1.241486 -1.327601 0.201586 2 6 0 0.888702 -0.667810 1.440787 3 6 0 0.888252 0.668953 1.440677 4 6 0 1.240144 1.328855 0.201221 5 6 0 -0.171303 0.734551 -1.008041 6 6 0 -1.373218 1.149761 -0.230123 7 8 0 -1.924288 -0.001254 0.328803 8 6 0 -1.371363 -1.151146 -0.230671 9 6 0 -0.170375 -0.733707 -1.008557 10 6 0 2.462531 -0.778349 -0.534085 11 6 0 2.461341 0.780391 -0.534964 12 1 0 1.153190 -2.400385 0.195576 13 1 0 0.444261 -1.231272 2.236888 14 1 0 0.443542 1.232227 2.236763 15 1 0 1.151503 2.401621 0.195367 16 1 0 0.047656 1.295696 -1.895789 17 8 0 -1.797278 2.238969 0.001300 18 8 0 -1.793368 -2.241182 0.000619 19 1 0 0.049675 -1.294091 -1.896497 20 1 0 2.462940 -1.162567 -1.545537 21 1 0 3.363957 -1.139264 -0.052433 22 1 0 2.460197 1.163456 -1.546858 23 1 0 3.362714 1.143197 -0.054653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447550 0.000000 3 C 2.376205 1.336763 0.000000 4 C 2.656457 2.376281 1.447602 0.000000 5 C 2.776984 3.014462 2.668928 1.951332 0.000000 6 C 3.627723 3.348401 2.852542 2.654769 1.490690 7 O 3.434749 3.097372 3.097712 3.434982 2.324116 8 C 2.654235 2.852241 3.348436 3.627245 2.366495 9 C 1.952052 2.669321 3.014447 2.776202 1.468258 10 C 1.527691 2.527702 2.910794 2.544644 3.074179 11 C 2.544441 2.911026 2.527882 1.527777 2.675204 12 H 1.076428 2.149958 3.322845 3.730258 3.609819 13 H 2.187991 1.071818 2.107590 3.366248 3.843558 14 H 3.366212 2.107578 1.071820 2.188000 3.339830 15 H 3.730313 3.322882 2.149939 1.076437 2.444817 16 H 3.564533 3.961749 3.497344 2.412588 1.072811 17 O 4.689842 4.211410 3.427656 3.177138 2.434304 18 O 3.175745 3.426818 4.211144 4.689094 3.536025 19 H 2.413190 3.497665 3.961500 3.563353 2.225662 20 H 2.138136 3.411912 3.840779 3.279265 3.290470 21 H 2.145898 2.928970 3.410006 3.265966 4.113688 22 H 3.278365 3.840463 3.411878 2.138146 2.720124 23 H 3.266513 3.411279 2.929826 2.145983 3.683099 6 7 8 9 10 6 C 0.000000 7 O 1.393166 0.000000 8 C 2.300908 1.393193 0.000000 9 C 2.366483 2.324054 1.490548 0.000000 10 C 4.303832 4.537910 3.863908 2.675689 0.000000 11 C 3.864350 4.537708 4.302679 3.072900 1.558740 12 H 4.378069 3.904414 2.848799 2.445317 2.208570 13 H 3.880553 3.280816 3.064598 3.340399 3.457867 14 H 3.064791 3.281524 3.881053 3.843682 3.974459 15 H 2.849984 3.905394 4.378186 3.609305 3.516120 16 H 2.194225 3.243370 3.282265 2.225578 3.462300 17 O 1.191535 2.267595 3.424629 3.536018 5.247553 18 O 3.424655 2.267625 1.191538 2.434136 4.531938 19 H 3.282352 3.243442 2.194256 1.072795 2.818516 20 H 4.668328 4.910150 4.053503 2.721510 1.081971 21 H 5.264222 5.422724 4.738689 3.683769 1.083890 22 H 4.053276 4.909008 4.665896 3.287690 2.190050 23 H 4.739186 5.423024 5.263694 4.112836 2.175436 11 12 13 14 15 11 C 0.000000 12 H 3.516004 0.000000 13 H 3.974741 2.456901 0.000000 14 H 3.458054 4.226809 2.463499 0.000000 15 H 2.208494 4.802006 4.226809 2.456825 0.000000 16 H 2.818378 4.388282 4.860235 4.151956 2.610456 17 O 4.533306 5.501509 4.697331 3.321460 2.959633 18 O 5.245884 2.957289 3.320813 4.697731 5.501437 19 H 3.460257 2.611207 4.152652 4.860170 4.387278 20 H 2.190056 2.505816 4.287952 4.911090 4.177804 21 H 2.175461 2.557230 3.711345 4.403773 4.182610 22 H 1.081975 4.176757 4.910749 4.288055 2.506209 23 H 1.083882 4.183489 4.405296 3.712153 2.556481 16 17 18 19 20 16 H 0.000000 17 O 2.809358 0.000000 18 O 4.415341 4.480152 0.000000 19 H 2.589787 4.415357 2.809419 0.000000 20 H 3.464005 5.666799 4.655123 2.442196 0.000000 21 H 4.508308 6.168767 5.273996 3.795920 1.744057 22 H 2.441228 4.656137 5.663838 3.460115 2.326025 23 H 3.795082 5.275354 6.167840 4.506550 2.889442 21 22 23 21 H 0.000000 22 H 2.890088 0.000000 23 H 2.282462 1.744025 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): 1.2523189 0.9106345 0.6793051 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 828.5324367429 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.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) = -605.646387225 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= 1.19D-01 6.69D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.80D-02 2.82D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.42D-04 2.30D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.47D-06 2.37D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.52D-08 2.33D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.32D-10 1.76D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.22D-12 9.85D-08. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.51D-15 7.09D-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 -0.036055649 0.012184043 -0.039668386 2 6 -0.003198946 0.006733750 0.004975941 3 6 -0.003207216 -0.006723123 0.004975176 4 6 -0.036049536 -0.012180870 -0.039633759 5 6 0.038174231 0.018173798 0.034267104 6 6 0.002051720 0.000929573 0.003090072 7 8 -0.001956776 -0.000004446 -0.007556589 8 6 0.002021586 -0.000933716 0.003089521 9 6 0.038197764 -0.018178249 0.034285134 10 6 0.001487397 0.000343795 0.000148806 11 6 0.001502120 -0.000327450 0.000157283 12 1 -0.000624831 0.000730148 -0.001186612 13 1 0.003677074 -0.000432385 0.001779966 14 1 0.003672016 0.000435220 0.001777895 15 1 -0.000622572 -0.000729300 -0.001183856 16 1 -0.002341218 -0.001562803 -0.000491726 17 8 -0.002680386 -0.000697187 -0.000620258 18 8 -0.002716866 0.000682175 -0.000621311 19 1 -0.002345093 0.001553961 -0.000489812 20 1 0.001516675 0.000242355 -0.000113346 21 1 -0.001012083 -0.000529464 0.001565300 22 1 0.001520240 -0.000239031 -0.000113736 23 1 -0.001009649 0.000529204 0.001567194 ------------------------------------------------------------------- Cartesian Forces: Max 0.039668386 RMS 0.013354806 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 = 0.000007986 at pt 29 Maximum DWI gradient std dev = 0.003337995 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 = 0.27561 NET REACTION COORDINATE UP TO THIS POINT = 1.92931 # 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 1.228137 -1.323079 0.187000 2 6 0 0.887542 -0.665500 1.442407 3 6 0 0.887088 0.666646 1.442297 4 6 0 1.226799 1.324335 0.186649 5 6 0 -0.157194 0.741028 -0.995260 6 6 0 -1.372371 1.150074 -0.228844 7 8 0 -1.924923 -0.001255 0.326607 8 6 0 -1.370528 -1.151459 -0.229392 9 6 0 -0.156257 -0.740187 -0.995769 10 6 0 2.462989 -0.778213 -0.534040 11 6 0 2.461804 0.780262 -0.534917 12 1 0 1.150149 -2.397213 0.190054 13 1 0 0.460727 -1.233528 2.244825 14 1 0 0.459986 1.234496 2.244690 15 1 0 1.148471 2.398453 0.189858 16 1 0 0.038353 1.289150 -1.897905 17 8 0 -1.798030 2.238744 0.001098 18 8 0 -1.794131 -2.240961 0.000416 19 1 0 0.040355 -1.287583 -1.898604 20 1 0 2.469761 -1.161522 -1.546040 21 1 0 3.359296 -1.141680 -0.045315 22 1 0 2.467033 1.162426 -1.547363 23 1 0 3.358064 1.145612 -0.047526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457553 0.000000 3 C 2.377202 1.332146 0.000000 4 C 2.647414 2.377281 1.457604 0.000000 5 C 2.752711 3.002002 2.652874 1.911176 0.000000 6 C 3.612762 3.346131 2.851591 2.637932 1.493776 7 O 3.421768 3.097772 3.098107 3.422007 2.328773 8 C 2.637403 2.851306 3.346174 3.612305 2.374919 9 C 1.911871 2.653261 3.001985 2.751946 1.481216 10 C 1.530241 2.530037 2.911528 2.543279 3.063687 11 C 2.543058 2.911759 2.530220 1.530331 2.659438 12 H 1.076966 2.153179 3.320323 3.722339 3.600371 13 H 2.198086 1.071775 2.106300 3.371293 3.844327 14 H 3.371251 2.106287 1.071776 2.198091 3.334921 15 H 3.722386 3.320358 2.153156 1.076976 2.419984 16 H 3.547697 3.962255 3.502116 2.399794 1.073986 17 O 4.677481 4.210024 3.429053 3.165464 2.434794 18 O 3.164083 3.428233 4.209767 4.676754 3.544460 19 H 2.400381 3.502438 3.962018 3.546554 2.229421 20 H 2.138027 3.417641 3.844113 3.275156 3.289977 21 H 2.151445 2.923976 3.405120 3.268422 4.100328 22 H 3.274234 3.843804 3.417614 2.138035 2.714583 23 H 3.268948 3.406392 2.924842 2.151528 3.663186 6 7 8 9 10 6 C 0.000000 7 O 1.392623 0.000000 8 C 2.301534 1.392644 0.000000 9 C 2.374909 2.328707 1.493630 0.000000 10 C 4.303652 4.538519 3.863674 2.659905 0.000000 11 C 3.864109 4.538323 4.302518 3.062417 1.558476 12 H 4.372851 3.900683 2.842824 2.420456 2.206586 13 H 3.893692 3.299906 3.079282 3.335491 3.455208 14 H 3.079453 3.300593 3.894181 3.844438 3.972954 15 H 2.844013 3.901674 4.372986 3.599874 3.513289 16 H 2.189806 3.235438 3.274975 2.229335 3.465975 17 O 1.191328 2.267080 3.424815 3.544459 5.248304 18 O 3.424844 2.267111 1.191330 2.434612 4.533028 19 H 3.275067 3.235510 2.189838 1.073970 2.826773 20 H 4.673377 4.915920 4.059739 2.715933 1.082180 21 H 5.260655 5.418660 4.733415 3.663834 1.083664 22 H 4.059516 4.914794 4.670972 3.287224 2.189273 23 H 4.733911 5.418970 5.260151 4.099495 2.176915 11 12 13 14 15 11 C 0.000000 12 H 3.513171 0.000000 13 H 3.973239 2.459989 0.000000 14 H 3.455405 4.229322 2.468024 0.000000 15 H 2.206510 4.795667 4.229323 2.459908 0.000000 16 H 2.826627 4.380062 4.868729 4.164356 2.611833 17 O 4.534388 5.497232 4.710941 3.337792 2.956858 18 O 5.246652 2.954515 3.337165 4.711327 5.497178 19 H 3.463963 2.612550 4.165050 4.868661 4.379093 20 H 2.189282 2.506458 4.290927 4.914237 4.175233 21 H 2.176938 2.551881 3.695251 4.392759 4.180382 22 H 1.082184 4.174186 4.913913 4.291049 2.506851 23 H 1.083656 4.181260 4.394285 3.696081 2.551130 16 17 18 19 20 16 H 0.000000 17 O 2.807178 0.000000 18 O 4.407189 4.479707 0.000000 19 H 2.576734 4.407211 2.807231 0.000000 20 H 3.470064 5.671815 4.662348 2.458090 0.000000 21 H 4.513279 6.166639 5.269565 3.804121 1.744661 22 H 2.457117 4.663363 5.668878 3.466219 2.323949 23 H 3.803286 5.270921 6.165735 4.511554 2.890932 21 22 23 21 H 0.000000 22 H 2.891571 0.000000 23 H 2.287292 1.744628 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): 1.2547703 0.9129350 0.6802271 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 829.1863701063 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.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) = -605.655633350 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= 1.19D-01 6.08D-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= 1.78D-02 3.07D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.30D-04 2.29D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.37D-06 2.28D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.47D-08 2.42D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.30D-10 1.55D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-12 1.03D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.87D-15 5.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037434699 0.012674450 -0.040560596 2 6 -0.003257422 0.005613530 0.003941436 3 6 -0.003267265 -0.005602644 0.003941662 4 6 -0.037422526 -0.012669163 -0.040518501 5 6 0.039553241 0.017577581 0.035802269 6 6 0.002672888 0.000792356 0.004030219 7 8 -0.002740911 -0.000005137 -0.008642557 8 6 0.002640231 -0.000795484 0.004030432 9 6 0.039581991 -0.017585518 0.035827408 10 6 0.001016361 0.000385278 0.000085776 11 6 0.001031468 -0.000368237 0.000094321 12 1 -0.000795168 0.000808907 -0.001379213 13 1 0.004020255 -0.000531397 0.001769780 14 1 0.004015092 0.000534498 0.001767946 15 1 -0.000793211 -0.000807995 -0.001376333 16 1 -0.001992381 -0.001660389 -0.000137208 17 8 -0.002862026 -0.000962100 -0.000881592 18 8 -0.002900507 0.000946399 -0.000881683 19 1 -0.001996532 0.001651668 -0.000134856 20 1 0.001653460 0.000243738 -0.000112825 21 1 -0.001190988 -0.000585848 0.001722790 22 1 0.001656984 -0.000240080 -0.000113346 23 1 -0.001188337 0.000585588 0.001724673 ------------------------------------------------------------------- Cartesian Forces: Max 0.040560596 RMS 0.013761120 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 = 0.000007348 at pt 29 Maximum DWI gradient std dev = 0.002874438 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 = 0.27561 NET REACTION COORDINATE UP TO THIS POINT = 2.20492 # 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 1.214716 -1.318523 0.172558 2 6 0 0.886400 -0.663647 1.443581 3 6 0 0.885943 0.664797 1.443471 4 6 0 1.213383 1.319781 0.172224 5 6 0 -0.143041 0.747067 -0.982313 6 6 0 -1.371302 1.150328 -0.227252 7 8 0 -1.925760 -0.001257 0.324165 8 6 0 -1.369470 -1.151714 -0.227800 9 6 0 -0.142094 -0.746230 -0.982812 10 6 0 2.463244 -0.778069 -0.534020 11 6 0 2.462065 0.780124 -0.534893 12 1 0 1.146411 -2.393795 0.183843 13 1 0 0.478199 -1.236138 2.252446 14 1 0 0.477436 1.237119 2.252304 15 1 0 1.144741 2.395039 0.183659 16 1 0 0.030902 1.282356 -1.898319 17 8 0 -1.798810 2.238450 0.000827 18 8 0 -1.794921 -2.240673 0.000146 19 1 0 0.032888 -1.280825 -1.899007 20 1 0 2.476974 -1.160523 -1.546520 21 1 0 3.353977 -1.144249 -0.037706 22 1 0 2.474260 1.161443 -1.547846 23 1 0 3.352757 1.148180 -0.039909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467021 0.000000 3 C 2.378417 1.328445 0.000000 4 C 2.638304 2.378498 1.467068 0.000000 5 C 2.728350 2.989118 2.636286 1.871054 0.000000 6 C 3.597577 3.343562 2.849949 2.620857 1.497117 7 O 3.408924 3.098402 3.098733 3.409171 2.333444 8 C 2.620330 2.849680 3.343613 3.597143 2.383021 9 C 1.871718 2.636664 2.989097 2.727604 1.493297 10 C 1.533026 2.531883 2.912080 2.542028 3.052824 11 C 2.541788 2.912310 2.532071 1.533118 2.643456 12 H 1.077498 2.155912 3.318055 3.714198 3.589933 13 H 2.207981 1.071745 2.105766 3.376469 3.844829 14 H 3.376422 2.105753 1.071747 2.207982 3.329849 15 H 3.714238 3.318088 2.155885 1.077508 2.394512 16 H 3.529096 3.960694 3.504287 2.384703 1.075108 17 O 4.665071 4.208808 3.430088 3.153829 2.435644 18 O 3.152459 3.429285 4.208560 4.664368 3.552537 19 H 2.385271 3.504609 3.960468 3.527991 2.232404 20 H 2.138572 3.423085 3.847495 3.271491 3.289636 21 H 2.156623 2.917897 3.399666 3.270728 4.086380 22 H 3.270547 3.847192 3.423066 2.138579 2.709576 23 H 3.271236 3.400937 2.918775 2.156703 3.642749 6 7 8 9 10 6 C 0.000000 7 O 1.391989 0.000000 8 C 2.302043 1.392005 0.000000 9 C 2.383013 2.333375 1.496968 0.000000 10 C 4.303087 4.539084 3.863041 2.643901 0.000000 11 C 3.863469 4.538893 4.301972 3.051561 1.558193 12 H 4.366770 3.896430 2.835820 2.394952 2.204529 13 H 3.907016 3.319973 3.093967 3.330415 3.451757 14 H 3.094118 3.320639 3.907493 3.844927 3.970896 15 H 2.837010 3.897429 4.366923 3.589452 3.510289 16 H 2.185422 3.227325 3.267473 2.232318 3.467413 17 O 1.191132 2.266485 3.424883 3.552544 5.248863 18 O 3.424915 2.266515 1.191133 2.435447 4.533929 19 H 3.267570 3.227397 2.185454 1.075093 2.832417 20 H 4.678645 4.922137 4.066231 2.710889 1.082413 21 H 5.256355 5.414149 4.727277 3.643371 1.083430 22 H 4.066010 4.921024 4.676268 3.286912 2.188532 23 H 4.727772 5.414471 5.255877 4.085564 2.178488 11 12 13 14 15 11 C 0.000000 12 H 3.510169 0.000000 13 H 3.971183 2.462884 0.000000 14 H 3.451965 4.231973 2.473257 0.000000 15 H 2.204453 4.788835 4.231975 2.462797 0.000000 16 H 2.832264 4.369650 4.875627 4.174819 2.610236 17 O 4.535281 5.492315 4.725180 3.354566 2.953378 18 O 5.247228 2.951038 3.353956 4.725554 5.492278 19 H 3.465432 2.610919 4.175507 4.875556 4.368718 20 H 2.188543 2.507092 4.293363 4.917103 4.172576 21 H 2.178512 2.546330 3.677409 4.380588 4.178073 22 H 1.082417 4.171528 4.916795 4.293504 2.507486 23 H 1.083423 4.178949 4.382117 3.678263 2.545579 16 17 18 19 20 16 H 0.000000 17 O 2.805124 0.000000 18 O 4.398810 4.479125 0.000000 19 H 2.563183 4.398839 2.805169 0.000000 20 H 3.474865 5.677115 4.669902 2.472302 0.000000 21 H 4.515874 6.164038 5.264478 3.809558 1.745257 22 H 2.471325 4.670917 5.674203 3.471065 2.321968 23 H 3.808727 5.265832 6.163158 4.514182 2.892574 21 22 23 21 H 0.000000 22 H 2.893206 0.000000 23 H 2.292431 1.745223 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): 1.2574121 0.9153357 0.6811732 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 829.9102185004 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.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) = -605.665022965 A.U. after 12 cycles NFock= 12 Conv=0.45D-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= 1.19D-01 5.55D-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= 1.76D-02 3.53D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.18D-04 2.30D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.26D-06 2.24D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.39D-08 2.44D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.25D-10 1.73D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-12 1.26D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.26D-15 6.63D-09. 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 -0.037596364 0.012748993 -0.040147349 2 6 -0.003198378 0.004453786 0.002663156 3 6 -0.003209350 -0.004442652 0.002664921 4 6 -0.037577346 -0.012740786 -0.040097956 5 6 0.039610897 0.016274241 0.036341960 6 6 0.003366331 0.000627593 0.004928603 7 8 -0.003521617 -0.000005708 -0.009634102 8 6 0.003332202 -0.000629788 0.004929900 9 6 0.039644237 -0.016286881 0.036374568 10 6 0.000399541 0.000405318 0.000020832 11 6 0.000415337 -0.000387427 0.000029712 12 1 -0.000971309 0.000860788 -0.001548601 13 1 0.004269589 -0.000607974 0.001680144 14 1 0.004264449 0.000611259 0.001678667 15 1 -0.000969647 -0.000859739 -0.001545584 16 1 -0.001532212 -0.001693313 0.000238091 17 8 -0.002970645 -0.001224752 -0.001153617 18 8 -0.003011348 0.001208469 -0.001152886 19 1 -0.001536325 0.001684844 0.000241028 20 1 0.001747947 0.000229326 -0.000100841 21 1 -0.001355134 -0.000617186 0.001844463 22 1 0.001751341 -0.000225293 -0.000101432 23 1 -0.001352194 0.000616882 0.001846322 ------------------------------------------------------------------- Cartesian Forces: Max 0.040147349 RMS 0.013746764 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= -0.0026874716 Current lowest Hessian eigenvalue = 0.0002365678 Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006775 at pt 29 Maximum DWI gradient std dev = 0.002535005 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 = 0.27561 NET REACTION COORDINATE UP TO THIS POINT = 2.48052 # 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 1.201268 -1.313953 0.158291 2 6 0 0.885286 -0.662185 1.444277 3 6 0 0.884825 0.663339 1.444168 4 6 0 1.199943 1.315215 0.157976 5 6 0 -0.128903 0.752617 -0.969181 6 6 0 -1.369964 1.150524 -0.225331 7 8 0 -1.926815 -0.001258 0.321438 8 6 0 -1.368145 -1.151911 -0.225878 9 6 0 -0.127943 -0.751785 -0.969666 10 6 0 2.463260 -0.777919 -0.534020 11 6 0 2.462087 0.779980 -0.534890 12 1 0 1.141887 -2.390163 0.176900 13 1 0 0.496759 -1.239067 2.259663 14 1 0 0.495974 1.240062 2.259515 15 1 0 1.140224 2.391412 0.176729 16 1 0 0.025443 1.275401 -1.897066 17 8 0 -1.799619 2.238084 0.000479 18 8 0 -1.795741 -2.240310 -0.000202 19 1 0 0.027411 -1.273906 -1.897741 20 1 0 2.484591 -1.159608 -1.546942 21 1 0 3.347939 -1.146931 -0.029556 22 1 0 2.481892 1.160546 -1.548270 23 1 0 3.346732 1.150861 -0.031752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475942 0.000000 3 C 2.379769 1.325525 0.000000 4 C 2.629169 2.379851 1.475985 0.000000 5 C 2.703934 2.975739 2.619135 1.831074 0.000000 6 C 3.582185 3.340607 2.847569 2.603549 1.500624 7 O 3.396276 3.099275 3.099602 3.396533 2.338057 8 C 2.603022 2.847315 3.340668 3.581778 2.390700 9 C 1.831699 2.619500 2.975714 2.703210 1.504402 10 C 1.535986 2.533191 2.912372 2.540873 3.041581 11 C 2.540615 2.912601 2.533383 1.536081 2.627277 12 H 1.078007 2.158239 3.316010 3.705881 3.578473 13 H 2.217589 1.071728 2.105891 3.381703 3.844956 14 H 3.381652 2.105877 1.071729 2.217586 3.324537 15 H 3.705914 3.316041 2.158209 1.078016 2.368426 16 H 3.508820 3.957038 3.503856 2.367327 1.076150 17 O 4.652654 4.207711 3.430787 3.142271 2.436830 18 O 3.140911 3.430001 4.207472 4.651978 3.560179 19 H 2.367870 3.504174 3.956821 3.507755 2.234603 20 H 2.139757 3.428206 3.850861 3.268305 3.289493 21 H 2.161337 2.910639 3.393505 3.272800 4.071806 22 H 3.267338 3.850564 3.428196 2.139764 2.705181 23 H 3.273292 3.394777 2.911529 2.161414 3.621797 6 7 8 9 10 6 C 0.000000 7 O 1.391274 0.000000 8 C 2.302436 1.391283 0.000000 9 C 2.390697 2.337986 1.500474 0.000000 10 C 4.302068 4.539578 3.861928 2.627699 0.000000 11 C 3.862349 4.539393 4.300973 3.040327 1.557900 12 H 4.359776 3.891618 2.827677 2.368832 2.202445 13 H 3.920458 3.341047 3.108596 3.325095 3.447383 14 H 3.108729 3.341695 3.920925 3.845040 3.968160 15 H 2.828868 3.892626 4.359948 3.578010 3.507171 16 H 2.181159 3.219151 3.259878 2.234521 3.466551 17 O 1.190957 2.265799 3.424832 3.560196 5.249200 18 O 3.424869 2.265830 1.190958 2.436620 4.534605 19 H 3.259980 3.219222 2.181189 1.076136 2.835330 20 H 4.684118 4.928805 4.072940 2.706455 1.082660 21 H 5.251212 5.409140 4.720171 3.622389 1.083194 22 H 4.072721 4.927707 4.681769 3.286796 2.187853 23 H 4.720666 5.409475 5.250762 4.071008 2.180135 11 12 13 14 15 11 C 0.000000 12 H 3.507047 0.000000 13 H 3.968450 2.465585 0.000000 14 H 3.447603 4.234739 2.479130 0.000000 15 H 2.202370 4.781575 4.234742 2.465494 0.000000 16 H 2.835172 4.357080 4.880890 4.183278 2.605541 17 O 4.535947 5.486734 4.740025 3.371800 2.949110 18 O 5.247584 2.946775 3.371206 4.740387 5.486715 19 H 3.464600 2.606189 4.183958 4.880815 4.356183 20 H 2.187867 2.507738 4.295117 4.919566 4.169905 21 H 2.180157 2.540652 3.657628 4.367068 4.175695 22 H 1.082665 4.168856 4.919274 4.295278 2.508132 23 H 1.083188 4.176568 4.368602 3.658508 2.539903 16 17 18 19 20 16 H 0.000000 17 O 2.803263 0.000000 18 O 4.390334 4.478396 0.000000 19 H 2.549308 4.390370 2.803297 0.000000 20 H 3.478400 5.682717 4.677773 2.484724 0.000000 21 H 4.516002 6.160891 5.258686 3.812104 1.745850 22 H 2.483745 4.678786 5.679831 3.474645 2.320157 23 H 3.811282 5.260040 6.160037 4.514343 2.894366 21 22 23 21 H 0.000000 22 H 2.894993 0.000000 23 H 2.297793 1.745815 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): 1.2602688 0.9178502 0.6821497 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 830.7126380498 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.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) = -605.674291291 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= 1.18D-01 5.11D-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= 1.73D-02 3.94D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.05D-04 2.30D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.13D-06 2.44D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.26D-08 2.36D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.15D-10 1.88D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-12 1.31D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.20D-15 7.07D-09. 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 -0.036603399 0.012413586 -0.038571918 2 6 -0.003026132 0.003372422 0.001268361 3 6 -0.003037612 -0.003361052 0.001272195 4 6 -0.036577428 -0.012401885 -0.038515998 5 6 0.038434181 0.014436588 0.035937378 6 6 0.004073343 0.000454954 0.005726939 7 8 -0.004256958 -0.000006126 -0.010508846 8 6 0.004038860 -0.000456466 0.005729599 9 6 0.038471022 -0.014454690 0.035977165 10 6 -0.000313404 0.000400066 -0.000029420 11 6 -0.000296551 -0.000381131 -0.000019910 12 1 -0.001133896 0.000879789 -0.001678867 13 1 0.004421278 -0.000655102 0.001524540 14 1 0.004416290 0.000658474 0.001523524 15 1 -0.001132486 -0.000878542 -0.001675695 16 1 -0.001022305 -0.001667449 0.000589299 17 8 -0.002998188 -0.001474130 -0.001419410 18 8 -0.003041305 0.001457386 -0.001417984 19 1 -0.001026054 0.001659264 0.000592922 20 1 0.001795933 0.000200571 -0.000076902 21 1 -0.001493806 -0.000620189 0.001924350 22 1 0.001799121 -0.000196141 -0.000077496 23 1 -0.001490504 0.000619802 0.001926175 ------------------------------------------------------------------- Cartesian Forces: Max 0.038571918 RMS 0.013350332 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 = 0.000006365 at pt 29 Maximum DWI gradient std dev = 0.002315735 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 = 0.27560 NET REACTION COORDINATE UP TO THIS POINT = 2.75613 # 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 1.187851 -1.309399 0.144237 2 6 0 0.884215 -0.661051 1.444468 3 6 0 0.883749 0.662209 1.444361 4 6 0 1.186538 1.310665 0.143943 5 6 0 -0.114847 0.757629 -0.955844 6 6 0 -1.368313 1.150664 -0.223057 7 8 0 -1.928110 -0.001260 0.318373 8 6 0 -1.366507 -1.152052 -0.223602 9 6 0 -0.113872 -0.756805 -0.956313 10 6 0 2.462997 -0.777770 -0.534034 11 6 0 2.461830 0.779838 -0.534900 12 1 0 1.136517 -2.386364 0.169207 13 1 0 0.516519 -1.242275 2.266391 14 1 0 0.515713 1.243284 2.266239 15 1 0 1.134859 2.387619 0.169051 16 1 0 0.022031 1.268341 -1.894225 17 8 0 -1.800456 2.237635 0.000044 18 8 0 -1.796590 -2.239866 -0.000636 19 1 0 0.023985 -1.266881 -1.894882 20 1 0 2.492624 -1.158817 -1.547262 21 1 0 3.341120 -1.149673 -0.020815 22 1 0 2.489938 1.159776 -1.548592 23 1 0 3.339928 1.153601 -0.023003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484302 0.000000 3 C 2.381184 1.323260 0.000000 4 C 2.620064 2.381266 1.484339 0.000000 5 C 2.679515 2.961802 2.601400 1.791364 0.000000 6 C 3.566622 3.337189 2.844408 2.586030 1.504204 7 O 3.383898 3.100417 3.100741 3.384170 2.342533 8 C 2.585500 2.844168 3.337259 3.566245 2.397855 9 C 1.791941 2.601748 2.961770 2.678817 1.514434 10 C 1.539051 2.533900 2.912320 2.539796 3.029959 11 C 2.539520 2.912547 2.534098 1.539148 2.610930 12 H 1.078477 2.160243 3.314167 3.697454 3.565997 13 H 2.226821 1.071718 2.106573 3.386918 3.844611 14 H 3.386865 2.106559 1.071719 2.226811 3.318928 15 H 3.697481 3.314197 2.160211 1.078485 2.341799 16 H 3.487005 3.951301 3.500873 2.347764 1.077090 17 O 4.640282 4.206684 3.431176 3.130832 2.438322 18 O 3.129481 3.430408 4.206456 4.639637 3.567304 19 H 2.348275 3.501183 3.951092 3.485984 2.236003 20 H 2.141558 3.432957 3.854143 3.265636 3.289596 21 H 2.165484 2.902101 3.386492 3.274543 4.056573 22 H 3.264647 3.853851 3.432956 2.141564 2.701477 23 H 3.275022 3.387766 2.903005 2.165556 3.600342 6 7 8 9 10 6 C 0.000000 7 O 1.390485 0.000000 8 C 2.302717 1.390488 0.000000 9 C 2.397858 2.342462 1.504054 0.000000 10 C 4.300523 4.539977 3.860254 2.611325 0.000000 11 C 3.860668 4.539798 4.299450 3.028713 1.557609 12 H 4.351851 3.886246 2.818324 2.342163 2.200380 13 H 3.933967 3.363198 3.123139 3.319472 3.441936 14 H 3.123256 3.363829 3.934425 3.844681 3.964606 15 H 2.819517 3.887264 4.352043 3.565554 3.503993 16 H 2.177087 3.211001 3.252279 2.235926 3.463380 17 O 1.190809 2.265012 3.424661 3.567331 5.249279 18 O 3.424702 2.265043 1.190808 2.438099 4.535011 19 H 3.252387 3.211069 2.177115 1.077077 2.835475 20 H 4.689782 4.935931 4.079829 2.702713 1.082915 21 H 5.245113 5.403581 4.711993 3.600899 1.082961 22 H 4.079611 4.934847 4.687464 3.286929 2.187267 23 H 4.712490 5.403931 5.244693 4.055793 2.181823 11 12 13 14 15 11 C 0.000000 12 H 3.503863 0.000000 13 H 3.964897 2.468100 0.000000 14 H 3.442170 4.237603 2.485559 0.000000 15 H 2.200309 4.773983 4.237607 2.468004 0.000000 16 H 2.835317 4.342430 4.884510 4.189727 2.597745 17 O 4.536344 5.480491 4.755467 3.389544 2.943999 18 O 5.247685 2.941671 3.388964 4.755818 5.480493 19 H 3.461460 2.598351 4.190392 4.884430 4.341570 20 H 2.187283 2.508418 4.296033 4.921489 4.167308 21 H 2.181845 2.534914 3.635692 4.351986 4.173256 22 H 1.082920 4.166256 4.921212 4.296217 2.508812 23 H 1.082955 4.174124 4.353526 3.636601 2.534170 16 17 18 19 20 16 H 0.000000 17 O 2.801650 0.000000 18 O 4.381846 4.477502 0.000000 19 H 2.535223 4.381890 2.801671 0.000000 20 H 3.480705 5.688635 4.685944 2.495335 0.000000 21 H 4.513624 6.157117 5.252142 3.811725 1.746445 22 H 2.494356 4.686954 5.685777 3.476997 2.318594 23 H 3.810916 5.253495 6.156293 4.512000 2.896302 21 22 23 21 H 0.000000 22 H 2.896923 0.000000 23 H 2.303275 1.746409 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): 1.2633635 0.9204904 0.6831617 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 831.6016400575 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.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) = -605.683196352 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= 1.18D-01 4.79D-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= 1.71D-02 4.28D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.92D-04 2.27D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.99D-06 2.72D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.10D-08 2.19D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.02D-10 1.93D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.15D-12 1.19D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.71D-15 6.95D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034511936 0.011673564 -0.035945674 2 6 -0.002736905 0.002427980 -0.000133841 3 6 -0.002748175 -0.002416392 -0.000127502 4 6 -0.034479603 -0.011658066 -0.035884649 5 6 0.036103252 0.012212998 0.034612170 6 6 0.004726065 0.000287609 0.006374469 7 8 -0.004913689 -0.000006385 -0.011242897 8 6 0.004692315 -0.000288856 0.006378728 9 6 0.036142073 -0.012236835 0.034658173 10 6 -0.001070035 0.000368178 -0.000050464 11 6 -0.001051756 -0.000347985 -0.000040017 12 1 -0.001263652 0.000861957 -0.001755215 13 1 0.004470571 -0.000667797 0.001317114 14 1 0.004465864 0.000671149 0.001316649 15 1 -0.001262445 -0.000860466 -0.001751886 16 1 -0.000521301 -0.001592970 0.000881339 17 8 -0.002935988 -0.001700091 -0.001662796 18 8 -0.002981662 0.001683039 -0.001660798 19 1 -0.000524410 0.001585033 0.000885671 20 1 0.001793752 0.000159659 -0.000041470 21 1 -0.001596370 -0.000592991 0.001956553 22 1 0.001796678 -0.000154828 -0.000042000 23 1 -0.001592642 0.000592494 0.001958343 ------------------------------------------------------------------- Cartesian Forces: Max 0.036142073 RMS 0.012601113 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 = 0.000006139 at pt 29 Maximum DWI gradient std dev = 0.002224001 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 = 0.27560 NET REACTION COORDINATE UP TO THIS POINT = 3.03173 # 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 1.174536 -1.304899 0.130440 2 6 0 0.883210 -0.660187 1.444116 3 6 0 0.882740 0.661351 1.444012 4 6 0 1.173237 1.306173 0.130172 5 6 0 -0.100950 0.762048 -0.942285 6 6 0 -1.366305 1.150749 -0.220399 7 8 0 -1.929681 -0.001262 0.314893 8 6 0 -1.364513 -1.152137 -0.220943 9 6 0 -0.099960 -0.761235 -0.942735 10 6 0 2.462410 -0.777627 -0.534049 11 6 0 2.461251 0.779704 -0.534910 12 1 0 1.130259 -2.382459 0.160760 13 1 0 0.537645 -1.245713 2.272556 14 1 0 0.536818 1.246737 2.272403 15 1 0 1.128607 2.383722 0.160620 16 1 0 0.020643 1.261188 -1.889898 17 8 0 -1.801319 2.237091 -0.000489 18 8 0 -1.797467 -2.239327 -0.001169 19 1 0 0.022584 -1.259766 -1.890533 20 1 0 2.501089 -1.158194 -1.547424 21 1 0 3.333449 -1.152409 -0.011418 22 1 0 2.498416 1.159177 -1.548757 23 1 0 3.332276 1.156334 -0.013598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492068 0.000000 3 C 2.382594 1.321538 0.000000 4 C 2.611072 2.382674 1.492099 0.000000 5 C 2.655161 2.947242 2.583061 1.752081 0.000000 6 C 3.550939 3.333230 2.840419 2.568332 1.507757 7 O 3.371892 3.101884 3.102206 3.372181 2.346784 8 C 2.567796 2.840192 3.333311 3.550597 2.404378 9 C 1.752602 2.583387 2.947204 2.654493 1.523284 10 C 1.542135 2.533930 2.911827 2.538775 3.017959 11 C 2.538483 2.912052 2.534134 1.542233 2.594444 12 H 1.078895 2.162002 3.312518 3.689009 3.552536 13 H 2.235574 1.071713 2.107716 3.392036 3.843711 14 H 3.391981 2.107702 1.071714 2.235557 3.312988 15 H 3.689030 3.312547 2.161969 1.078903 2.314743 16 H 3.463818 3.943520 3.495422 2.326194 1.077912 17 O 4.628017 4.205686 3.431284 3.119561 2.440078 18 O 3.118218 3.430534 4.205472 4.627408 3.573811 19 H 2.326663 3.495719 3.943316 3.462844 2.236552 20 H 2.143943 3.437274 3.857264 3.263529 3.290005 21 H 2.168935 2.892150 3.378457 3.275849 4.040638 22 H 3.262519 3.856977 3.437282 2.143948 2.698560 23 H 3.276318 3.379734 2.893071 2.169003 3.578403 6 7 8 9 10 6 C 0.000000 7 O 1.389625 0.000000 8 C 2.302887 1.389622 0.000000 9 C 2.404388 2.346714 1.507608 0.000000 10 C 4.298380 4.540254 3.857931 2.594809 0.000000 11 C 3.858339 4.540083 4.297331 3.016723 1.557332 12 H 4.343003 3.880346 2.807717 2.315061 2.198379 13 H 3.947516 3.386562 3.137594 3.313510 3.435237 14 H 3.137698 3.387176 3.947965 3.843767 3.960066 15 H 2.808912 3.881375 4.343217 3.552116 3.500818 16 H 2.173258 3.202912 3.244720 2.236483 3.457936 17 O 1.190687 2.264103 3.424363 3.573850 5.249056 18 O 3.424409 2.264136 1.190685 2.439843 4.535095 19 H 3.244833 3.202979 2.173281 1.077901 2.832888 20 H 4.695631 4.943525 4.086865 2.699755 1.083170 21 H 5.237929 5.397421 4.702631 3.578919 1.082734 22 H 4.086647 4.942455 4.693345 3.287371 2.186810 23 H 4.703134 5.397789 5.237543 4.039878 2.183516 11 12 13 14 15 11 C 0.000000 12 H 3.500682 0.000000 13 H 3.960358 2.470438 0.000000 14 H 3.435487 4.240551 2.492450 0.000000 15 H 2.198312 4.766181 4.240555 2.470339 0.000000 16 H 2.832734 4.325807 4.886498 4.194209 2.586946 17 O 4.536417 5.473608 4.771520 3.407890 2.938013 18 O 5.247486 2.935692 3.407322 4.771861 5.473634 19 H 3.456045 2.587506 4.194853 4.886412 4.324987 20 H 2.186829 2.509162 4.295930 4.922716 4.164888 21 H 2.183537 2.529173 3.611338 4.335076 4.170749 22 H 1.083175 4.163831 4.922454 4.296138 2.509554 23 H 1.082729 4.171611 4.336622 3.612279 2.528437 16 17 18 19 20 16 H 0.000000 17 O 2.800321 0.000000 18 O 4.373377 4.476419 0.000000 19 H 2.520954 4.373430 2.800326 0.000000 20 H 3.481854 5.694881 4.694394 2.504201 0.000000 21 H 4.508749 6.152614 5.244787 3.808467 1.747047 22 H 2.503227 4.695397 5.692054 3.478195 2.317373 23 H 3.807678 5.246142 6.151824 4.507159 2.898368 21 22 23 21 H 0.000000 22 H 2.898986 0.000000 23 H 2.308744 1.747010 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): 1.2667215 0.9232681 0.6842136 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 832.5852681647 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.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) = -605.691511284 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= 1.18D-01 4.74D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.68D-02 4.52D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.80D-04 2.17D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.85D-06 2.46D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.91D-08 1.83D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.86D-10 1.91D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.04D-12 1.16D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.11D-15 7.15D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.031368621 0.010532077 -0.032351682 2 6 -0.002319174 0.001639875 -0.001446946 3 6 -0.002329495 -0.001628090 -0.001437822 4 6 -0.031331290 -0.010512805 -0.032287704 5 6 0.032684380 0.009731114 0.032363362 6 6 0.005249469 0.000131602 0.006823299 7 8 -0.005466826 -0.000006513 -0.011806931 8 6 0.005217447 -0.000133104 0.006829344 9 6 0.032723204 -0.009760448 0.032413874 10 6 -0.001814032 0.000310333 -0.000029372 11 6 -0.001794029 -0.000288660 -0.000017690 12 1 -0.001342107 0.000805018 -0.001764166 13 1 0.004410532 -0.000642385 0.001071922 14 1 0.004406241 0.000645599 0.001072070 15 1 -0.001341082 -0.000803276 -0.001760717 16 1 -0.000081779 -0.001481338 0.001088217 17 8 -0.002774854 -0.001890873 -0.001866897 18 8 -0.002823164 0.001873685 -0.001864439 19 1 -0.000084077 0.001473594 0.001093177 20 1 0.001737775 0.000109344 0.000004189 21 1 -0.001651560 -0.000534795 0.001934672 22 1 0.001740413 -0.000104129 0.000003793 23 1 -0.001647374 0.000534175 0.001936447 ------------------------------------------------------------------- Cartesian Forces: Max 0.032723204 RMS 0.011519830 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 = 0.000006085 at pt 29 Maximum DWI gradient std dev = 0.002286373 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 = 0.27559 NET REACTION COORDINATE UP TO THIS POINT = 3.30732 # 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 1.161414 -1.300512 0.116965 2 6 0 0.882318 -0.659548 1.443170 3 6 0 0.881844 0.660717 1.443071 4 6 0 1.160132 1.301796 0.116726 5 6 0 -0.087313 0.765806 -0.928486 6 6 0 -1.363892 1.150775 -0.217309 7 8 0 -1.931587 -0.001264 0.310885 8 6 0 -1.362113 -1.152164 -0.217850 9 6 0 -0.086305 -0.765007 -0.928912 10 6 0 2.461440 -0.777499 -0.534043 11 6 0 2.460291 0.779586 -0.534899 12 1 0 1.123088 -2.378528 0.151567 13 1 0 0.560393 -1.249326 2.278085 14 1 0 0.559544 1.250366 2.277933 15 1 0 1.121441 2.379801 0.151446 16 1 0 0.021168 1.253897 -1.884201 17 8 0 -1.802202 2.236433 -0.001138 18 8 0 -1.798368 -2.238675 -0.001817 19 1 0 0.023100 -1.252516 -1.884809 20 1 0 2.510014 -1.157796 -1.547359 21 1 0 3.324836 -1.155054 -0.001276 22 1 0 2.507355 1.158808 -1.548694 23 1 0 3.323686 1.158976 -0.003446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499182 0.000000 3 C 2.383933 1.320265 0.000000 4 C 2.602308 2.384010 1.499205 0.000000 5 C 2.630961 2.931990 2.564096 1.713438 0.000000 6 C 3.535212 3.328652 2.835551 2.550507 1.511168 7 O 3.360403 3.103783 3.104104 3.360713 2.350699 8 C 2.549961 2.835336 3.328744 3.534909 2.410130 9 C 1.713893 2.564395 2.931945 2.630330 1.530813 10 C 1.545129 2.533162 2.910768 2.537788 3.005581 11 C 2.537483 2.910990 2.533375 1.545228 2.577864 12 H 1.079252 2.163585 3.311071 3.680675 3.538138 13 H 2.243721 1.071707 2.109228 3.396966 3.842183 14 H 3.396912 2.109214 1.071709 2.243695 3.306712 15 H 3.680692 3.311098 2.163551 1.079258 2.287426 16 H 3.439453 3.933732 3.487602 2.302877 1.078608 17 O 4.615946 4.204686 3.431141 3.108515 2.442041 18 O 3.107180 3.430409 4.204487 4.615377 3.579571 19 H 2.303294 3.487880 3.933533 3.438530 2.236150 20 H 2.146874 3.441062 3.860129 3.262047 3.290799 21 H 2.171527 2.880597 3.369179 3.276580 4.023950 22 H 3.261017 3.859846 3.441081 2.146877 2.696555 23 H 3.277042 3.370461 2.881539 2.171590 3.556008 6 7 8 9 10 6 C 0.000000 7 O 1.388690 0.000000 8 C 2.302940 1.388680 0.000000 9 C 2.410151 2.350631 1.511022 0.000000 10 C 4.295548 4.540389 3.854856 2.578194 0.000000 11 C 3.855258 4.540228 4.294526 3.004358 1.557086 12 H 4.333258 3.873991 2.795829 2.287689 2.196484 13 H 3.961104 3.411378 3.152009 3.307206 3.427049 14 H 3.152104 3.411978 3.961547 3.842226 3.954321 15 H 2.797028 3.875032 4.333497 3.537745 3.497719 16 H 2.169690 3.194853 3.237179 2.236091 3.450279 17 O 1.190588 2.263048 3.423921 3.579624 5.248469 18 O 3.423971 2.263081 1.190585 2.441795 4.534784 19 H 3.237300 3.194918 2.169709 1.078598 2.827669 20 H 4.701668 4.951612 4.094020 2.697709 1.083418 21 H 5.229501 5.390608 4.691951 3.556477 1.082516 22 H 4.093801 4.950556 4.699417 3.288201 2.186529 23 H 4.692462 5.390998 5.229154 4.023212 2.185163 11 12 13 14 15 11 C 0.000000 12 H 3.497576 0.000000 13 H 3.954614 2.472610 0.000000 14 H 3.427316 4.243570 2.499692 0.000000 15 H 2.196423 4.758330 4.243575 2.472509 0.000000 16 H 2.827526 4.307331 4.886872 4.196811 2.573348 17 O 4.536094 5.466124 4.788238 3.427002 2.931130 18 O 5.246928 2.928820 3.426444 4.788571 5.466177 19 H 3.448419 2.573850 4.197425 4.886779 4.306554 20 H 2.186550 2.510001 4.294581 4.923052 4.162772 21 H 2.185183 2.523479 3.584204 4.315979 4.168150 22 H 1.083422 4.161710 4.922805 4.294814 2.510391 23 H 1.082511 4.169005 4.317533 3.585182 2.522755 16 17 18 19 20 16 H 0.000000 17 O 2.799283 0.000000 18 O 4.364876 4.475109 0.000000 19 H 2.506414 4.364941 2.799270 0.000000 20 H 3.481965 5.701474 4.703101 2.511491 0.000000 21 H 4.501408 6.147252 5.236549 3.802454 1.747660 22 H 2.510524 4.704093 5.698681 3.478358 2.316605 23 H 3.801694 5.237906 6.146501 4.499854 2.900545 21 22 23 21 H 0.000000 22 H 2.901161 0.000000 23 H 2.314031 1.747624 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): 1.2703748 0.9261954 0.6853091 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 833.6723187030 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.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) = -605.699018167 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= 1.18D-01 4.88D-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= 1.66D-02 4.70D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.69D-04 1.73D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.71D-06 2.33D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.73D-08 1.83D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.71D-10 1.70D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 9.47D-13 1.09D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.58D-15 7.04D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027217610 0.008992587 -0.027857824 2 6 -0.001753857 0.001005184 -0.002577787 3 6 -0.001762515 -0.000993243 -0.002565854 4 6 -0.027177565 -0.008970020 -0.027793920 5 6 0.028234186 0.007109435 0.029168095 6 6 0.005559265 -0.000012897 0.007021945 7 8 -0.005898847 -0.000006529 -0.012160334 8 6 0.005529777 0.000010456 0.007029889 9 6 0.028270501 -0.007143433 0.029220522 10 6 -0.002481479 0.000228909 0.000045670 11 6 -0.002459625 -0.000205544 0.000058849 12 1 -0.001351690 0.000708104 -0.001693322 13 1 0.004230683 -0.000575744 0.000802793 14 1 0.004226952 0.000578703 0.000803593 15 1 -0.001350877 -0.000706138 -0.001689853 16 1 0.000251161 -0.001342510 0.001191633 17 8 -0.002504628 -0.002030521 -0.002011763 18 8 -0.002555536 0.002013453 -0.002008952 19 1 0.000249701 0.001334925 0.001197017 20 1 0.001623875 0.000053091 0.000058014 21 1 -0.001646366 -0.000445762 0.001850979 22 1 0.001626235 -0.000047535 0.000057825 23 1 -0.001641744 0.000445031 0.001852785 ------------------------------------------------------------------- Cartesian Forces: Max 0.029220522 RMS 0.010122555 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 = 0.000006162 at pt 19 Maximum DWI gradient std dev = 0.002563585 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 = 0.27558 NET REACTION COORDINATE UP TO THIS POINT = 3.58290 # 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 1.148618 -1.296330 0.103909 2 6 0 0.881626 -0.659095 1.441549 3 6 0 0.881148 0.660270 1.441457 4 6 0 1.147356 1.297626 0.103702 5 6 0 -0.074079 0.768797 -0.914422 6 6 0 -1.361016 1.150731 -0.213712 7 8 0 -1.933937 -0.001267 0.306161 8 6 0 -1.359251 -1.152122 -0.214248 9 6 0 -0.073054 -0.768017 -0.914822 10 6 0 2.460008 -0.777397 -0.533980 11 6 0 2.458870 0.779497 -0.534829 12 1 0 1.114991 -2.374683 0.141648 13 1 0 0.585168 -1.253038 2.282907 14 1 0 0.584298 1.254095 2.282762 15 1 0 1.113348 2.375968 0.141548 16 1 0 0.023391 1.246353 -1.877257 17 8 0 -1.803098 2.235632 -0.001930 18 8 0 -1.799283 -2.237881 -0.002607 19 1 0 0.025316 -1.245017 -1.877831 20 1 0 2.519448 -1.157699 -1.546966 21 1 0 3.315163 -1.157483 0.009747 22 1 0 2.516802 1.158745 -1.548301 23 1 0 3.314043 1.161401 0.007587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505534 0.000000 3 C 2.385133 1.319366 0.000000 4 C 2.593956 2.385205 1.505549 0.000000 5 C 2.607055 2.915964 2.544485 1.675751 0.000000 6 C 3.519553 3.323372 2.829741 2.532639 1.514291 7 O 3.349662 3.106322 3.106643 3.349997 2.354123 8 C 2.532080 2.829535 3.323479 3.519295 2.414921 9 C 1.676129 2.544751 2.915913 2.606467 1.536814 10 C 1.547882 2.531403 2.908958 2.536811 2.992832 11 C 2.536495 2.909178 2.531625 1.547981 2.561256 12 H 1.079537 2.165050 3.309853 3.672647 3.522874 13 H 2.251085 1.071699 2.111017 3.401600 3.839966 14 H 3.401547 2.111004 1.071700 2.251052 3.300146 15 H 3.672661 3.309880 2.165017 1.079542 2.260100 16 H 3.414146 3.921960 3.477513 2.278185 1.079171 17 O 4.604192 4.203667 3.430787 3.097772 2.444127 18 O 3.096447 3.430076 4.203488 4.603672 3.584390 19 H 2.278537 3.477765 3.921764 3.413279 2.234610 20 H 2.150298 3.444167 3.862604 3.261281 3.292093 21 H 2.173031 2.867151 3.358341 3.276549 4.006446 22 H 3.260233 3.862324 3.444197 2.150299 2.695650 23 H 3.277009 3.359629 2.868117 2.173092 3.533215 6 7 8 9 10 6 C 0.000000 7 O 1.387662 0.000000 8 C 2.302854 1.387644 0.000000 9 C 2.414952 2.354058 1.514148 0.000000 10 C 4.291908 4.540371 3.850894 2.561548 0.000000 11 C 3.851293 4.540221 4.290917 2.991626 1.556895 12 H 4.322665 3.867316 2.782659 2.260300 2.194736 13 H 3.974776 3.438073 3.166502 3.300602 3.417033 14 H 3.166593 3.438662 3.975214 3.839998 3.947060 15 H 2.783862 3.868370 4.322934 3.522514 3.494788 16 H 2.166359 3.186691 3.229548 2.234562 3.440502 17 O 1.190503 2.261804 3.423297 3.584457 5.247427 18 O 3.423352 2.261839 1.190501 2.443871 4.533975 19 H 3.229678 3.186755 2.166372 1.079163 2.819986 20 H 4.707910 4.960247 4.101278 2.696762 1.083652 21 H 5.219621 5.383099 4.679782 3.533628 1.082311 22 H 4.101057 4.959207 4.705699 3.289538 2.186485 23 H 4.680306 5.383516 5.219318 4.005736 2.186689 11 12 13 14 15 11 C 0.000000 12 H 3.494636 0.000000 13 H 3.947353 2.474629 0.000000 14 H 3.417321 4.246649 2.507133 0.000000 15 H 2.194683 4.750651 4.246655 2.474528 0.000000 16 H 2.819862 4.287128 4.885644 4.197670 2.557266 17 O 4.535270 5.458101 4.805738 3.447157 2.923343 18 O 5.245922 2.921047 3.446607 4.806066 5.458187 19 H 3.438676 2.557701 4.198243 4.885545 4.286401 20 H 2.186508 2.510970 4.291673 4.922232 4.161129 21 H 2.186709 2.517883 3.553768 4.294174 4.165410 22 H 1.083656 4.160062 4.921998 4.291935 2.511356 23 H 1.082307 4.166257 4.295737 3.554788 2.517177 16 17 18 19 20 16 H 0.000000 17 O 2.798498 0.000000 18 O 4.356184 4.473515 0.000000 19 H 2.491370 4.356262 2.798465 0.000000 20 H 3.481215 5.708435 4.712035 2.517496 0.000000 21 H 4.491656 6.140844 5.227330 3.793904 1.748290 22 H 2.516543 4.713013 5.705684 3.477666 2.316445 23 H 3.793184 5.228690 6.140141 4.490142 2.902799 21 22 23 21 H 0.000000 22 H 2.903413 0.000000 23 H 2.318886 1.748253 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): 1.2743691 0.9292846 0.6864497 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 834.8729552721 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.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) = -605.705505945 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= 1.18D-01 4.25D-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= 1.63D-02 4.80D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.59D-04 1.73D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.57D-06 2.37D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.59D-08 1.81D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.61D-10 1.31D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.92D-13 9.14D-08. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.32D-15 6.67D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -0.022123067 0.007068440 -0.022542280 2 6 -0.001014368 0.000510358 -0.003423075 3 6 -0.001020743 -0.000498324 -0.003408686 4 6 -0.022083714 -0.007043680 -0.022482500 5 6 0.022820645 0.004478791 0.024999313 6 6 0.005555080 -0.000149926 0.006905788 7 8 -0.006198760 -0.000006482 -0.012241186 8 6 0.005528699 0.000145812 0.006915611 9 6 0.022851280 -0.004515922 0.025050000 10 6 -0.002993093 0.000127872 0.000184745 11 6 -0.002969583 -0.000102632 0.000199604 12 1 -0.001275595 0.000572182 -0.001531156 13 1 0.003915126 -0.000464667 0.000523675 14 1 0.003912110 0.000467256 0.000525111 15 1 -0.001275107 -0.000570079 -0.001527855 16 1 0.000440686 -0.001182093 0.001179673 17 8 -0.002113844 -0.002094592 -0.002070398 18 8 -0.002167152 0.002077957 -0.002067325 19 1 0.000439918 0.001174709 0.001185129 20 1 0.001446959 -0.000004300 0.000116727 21 1 -0.001564757 -0.000327456 0.001695166 22 1 0.001449096 0.000010117 0.000116826 23 1 -0.001559817 0.000326658 0.001697091 ------------------------------------------------------------------- Cartesian Forces: Max 0.025050000 RMS 0.008429513 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 = 0.003185455 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 = 0.27554 NET REACTION COORDINATE UP TO THIS POINT = 3.85844 # 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 1.136364 -1.292514 0.091439 2 6 0 0.881316 -0.658802 1.439123 3 6 0 0.880834 0.659985 1.439041 4 6 0 1.135126 1.293826 0.091268 5 6 0 -0.061498 0.770860 -0.900073 6 6 0 -1.357611 1.150589 -0.209484 7 8 0 -1.936945 -0.001270 0.300393 8 6 0 -1.355862 -1.151983 -0.210013 9 6 0 -0.060456 -0.770103 -0.900442 10 6 0 2.457993 -0.777337 -0.533790 11 6 0 2.456870 0.779454 -0.534629 12 1 0 1.105985 -2.371100 0.131059 13 1 0 0.612638 -1.256725 2.286952 14 1 0 0.611749 1.257799 2.286818 15 1 0 1.104343 2.372401 0.130982 16 1 0 0.026919 1.238338 -1.869190 17 8 0 -1.803982 2.234644 -0.002903 18 8 0 -1.800193 -2.236901 -0.003579 19 1 0 0.028840 -1.237056 -1.869724 20 1 0 2.529459 -1.158012 -1.546085 21 1 0 3.304288 -1.159493 0.021847 22 1 0 2.526828 1.159103 -1.547418 23 1 0 3.303205 1.163405 0.019703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510924 0.000000 3 C 2.386122 1.318787 0.000000 4 C 2.586340 2.386187 1.510931 0.000000 5 C 2.583695 2.899081 2.524230 1.639561 0.000000 6 C 3.504171 3.317317 2.822935 2.514897 1.516911 7 O 3.340089 3.109927 3.110250 3.340453 2.356821 8 C 2.514321 2.822737 3.317442 3.503965 2.418447 9 C 1.639853 2.524458 2.899028 2.583158 1.540964 10 C 1.550168 2.528309 2.906095 2.535821 2.979750 11 C 2.535498 2.906312 2.528544 1.550268 2.544759 12 H 1.079741 2.166442 3.308925 3.665257 3.506873 13 H 2.257398 1.071687 2.112974 3.405779 3.837016 14 H 3.405731 2.112963 1.071688 2.257358 3.293425 15 H 3.665268 3.308952 2.166412 1.079745 2.233203 16 H 3.388237 3.908206 3.465265 2.252687 1.079602 17 O 4.592971 4.202653 3.430305 3.087453 2.446187 18 O 3.086140 3.429617 4.202500 4.592507 3.587951 19 H 2.252963 3.465481 3.908015 3.387436 2.231616 20 H 2.154133 3.446310 3.864460 3.261379 3.294075 21 H 2.173116 2.851343 3.345454 3.275493 3.988071 22 H 3.260318 3.864184 3.446353 2.154130 2.696149 23 H 3.275956 3.346751 2.852338 2.173177 3.510172 6 7 8 9 10 6 C 0.000000 7 O 1.386499 0.000000 8 C 2.302573 1.386475 0.000000 9 C 2.418490 2.356760 1.516774 0.000000 10 C 4.287296 4.540222 3.845865 2.545008 0.000000 11 C 3.846261 4.540088 4.286345 2.978569 1.556792 12 H 4.311330 3.860594 2.768260 2.233331 2.193178 13 H 3.988638 3.467414 3.181320 3.293833 3.404663 14 H 3.181414 3.467993 3.989073 3.837040 3.937795 15 H 2.769469 3.861663 4.311632 3.506555 3.492154 16 H 2.163157 3.178125 3.221582 2.231579 3.428755 17 O 1.190420 2.260305 3.422419 3.588031 5.245789 18 O 3.422479 2.260342 1.190417 2.445924 4.532504 19 H 3.221722 3.178189 2.163164 1.079595 2.810132 20 H 4.714388 4.969536 4.108630 2.697218 1.083864 21 H 5.208003 5.374904 4.665921 3.510519 1.082124 22 H 4.108407 4.968515 4.712224 3.291573 2.186774 23 H 4.666465 5.375353 5.207754 3.987397 2.187972 11 12 13 14 15 11 C 0.000000 12 H 3.491994 0.000000 13 H 3.938088 2.476509 0.000000 14 H 3.404974 4.249761 2.514524 0.000000 15 H 2.193136 4.743501 4.249769 2.476412 0.000000 16 H 2.810034 4.265375 4.882819 4.197000 2.539219 17 O 4.533781 5.449654 4.824225 3.468833 2.914662 18 O 5.244330 2.912388 3.468289 4.824552 5.449780 19 H 3.426969 2.539572 4.197518 4.882717 4.264705 20 H 2.186798 2.512105 4.286737 4.919848 4.160207 21 H 2.187990 2.512460 3.519252 4.268859 4.162444 22 H 1.083868 4.159136 4.919628 4.287031 2.512485 23 H 1.082121 4.163280 4.270434 3.520321 2.511782 16 17 18 19 20 16 H 0.000000 17 O 2.797830 0.000000 18 O 4.346968 4.471547 0.000000 19 H 2.475395 4.347064 2.797776 0.000000 20 H 3.479885 5.715789 4.721145 2.522714 0.000000 21 H 4.479595 6.133123 5.217009 3.783202 1.748935 22 H 2.521778 4.722101 5.713090 3.476407 2.317117 23 H 3.782537 5.218374 6.132479 4.478126 2.905056 21 22 23 21 H 0.000000 22 H 2.905671 0.000000 23 H 2.322899 1.748898 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): 1.2787716 0.9325421 0.6876293 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 836.1980418263 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000422 0.000000 0.000293 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=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) = -605.710776969 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= 1.18D-01 4.32D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.61D-02 4.85D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.51D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.45D-06 2.45D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.49D-08 1.86D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.55D-10 1.20D-06. 57 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.67D-13 8.25D-08. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.24D-15 5.46D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-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 -0.016226642 0.004809696 -0.016548166 2 6 -0.000068832 0.000139255 -0.003847670 3 6 -0.000072472 -0.000127237 -0.003831777 4 6 -0.016192634 -0.004784722 -0.016497630 5 6 0.016581775 0.002023546 0.019863172 6 6 0.005106987 -0.000283583 0.006382132 7 8 -0.006361458 -0.000006412 -0.011947547 8 6 0.005083955 0.000277036 0.006393560 9 6 0.016602969 -0.002061424 0.019907314 10 6 -0.003239487 0.000013888 0.000391288 11 6 -0.003215096 0.000013337 0.000407865 12 1 -0.001098235 0.000401785 -0.001267719 13 1 0.003439980 -0.000305996 0.000249619 14 1 0.003437840 0.000308115 0.000251583 15 1 -0.001098284 -0.000399708 -0.001264885 16 1 0.000460470 -0.000998028 0.001047301 17 8 -0.001590941 -0.002041776 -0.002001044 18 8 -0.001646158 0.002026016 -0.001997776 19 1 0.000460061 0.000991030 0.001052310 20 1 0.001200961 -0.000055114 0.000174654 21 1 -0.001386362 -0.000184957 0.001453042 22 1 0.001202997 0.000061068 0.000175139 23 1 -0.001381396 0.000184187 0.001455233 ------------------------------------------------------------------- Cartesian Forces: Max 0.019907314 RMS 0.006485265 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 = 0.000006267 at pt 28 Maximum DWI gradient std dev = 0.004464056 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 = 0.27546 NET REACTION COORDINATE UP TO THIS POINT = 4.13390 # 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 1.125071 -1.289385 0.079898 2 6 0 0.881829 -0.658652 1.435691 3 6 0 0.881346 0.659845 1.435622 4 6 0 1.123859 1.290717 0.079764 5 6 0 -0.050072 0.771737 -0.885449 6 6 0 -1.353642 1.150277 -0.204444 7 8 0 -1.941095 -0.001274 0.292935 8 6 0 -1.351912 -1.151678 -0.204963 9 6 0 -0.049017 -0.771012 -0.885784 10 6 0 2.455218 -0.777351 -0.533325 11 6 0 2.454116 0.779492 -0.534149 12 1 0 1.096205 -2.368110 0.119997 13 1 0 0.643902 -1.260118 2.290153 14 1 0 0.642996 1.261209 2.290039 15 1 0 1.094559 2.369430 0.119944 16 1 0 0.030958 1.229528 -1.860158 17 8 0 -1.804797 2.233403 -0.004112 18 8 0 -1.801045 -2.235669 -0.004786 19 1 0 0.032876 -1.228313 -1.860644 20 1 0 2.540102 -1.158902 -1.544442 21 1 0 3.292102 -1.160704 0.035280 22 1 0 2.537493 1.160054 -1.545768 23 1 0 3.291067 1.164610 0.033159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514980 0.000000 3 C 2.386815 1.318497 0.000000 4 C 2.580102 2.386871 1.514979 0.000000 5 C 2.561460 2.881343 2.503483 1.605955 0.000000 6 C 3.489530 3.310528 2.815229 2.497701 1.518669 7 O 3.332565 3.115596 3.115925 3.332961 2.358411 8 C 2.497109 2.815034 3.310676 3.489385 2.420201 9 C 1.606155 2.503666 2.881294 2.560986 1.542749 10 C 1.551616 2.523225 2.901613 2.534818 2.966503 11 C 2.534495 2.901829 2.523473 1.551717 2.528721 12 H 1.079856 2.167776 3.308405 3.659153 3.490488 13 H 2.262213 1.071671 2.114914 3.409243 3.833338 14 H 3.409201 2.114905 1.071671 2.262171 3.286891 15 H 3.659162 3.308432 2.167752 1.079859 2.207628 16 H 3.362413 3.892534 3.451067 2.227436 1.079905 17 O 4.582709 4.201782 3.429911 3.077778 2.447914 18 O 3.076488 3.429252 4.201666 4.582315 3.589702 19 H 2.227627 3.451240 3.892353 3.361687 2.226676 20 H 2.158199 3.446928 3.865242 3.262580 3.297065 21 H 2.171307 2.832423 3.329729 3.273029 3.968903 22 H 3.261514 3.864972 3.446986 2.158191 2.698574 23 H 3.273502 3.331036 2.833451 2.171374 3.487320 6 7 8 9 10 6 C 0.000000 7 O 1.385120 0.000000 8 C 2.301956 1.385089 0.000000 9 C 2.420253 2.358355 1.518539 0.000000 10 C 4.281510 4.540107 3.839555 2.528925 0.000000 11 C 3.839949 4.539994 4.280611 2.965364 1.556843 12 H 4.299542 3.854479 2.752922 2.207679 2.191862 13 H 4.002900 3.500826 3.196973 3.287239 3.389094 14 H 3.197079 3.501402 4.003339 3.833362 3.925718 15 H 2.754133 3.855562 4.299883 3.490220 3.490041 16 H 2.159812 3.168545 3.212809 2.226648 3.415419 17 O 1.190309 2.258450 3.421143 3.589794 5.243323 18 O 3.421208 2.258489 1.190305 2.447647 4.530101 19 H 3.212962 3.168611 2.159813 1.079899 2.798729 20 H 4.721139 4.979678 4.116070 2.699598 1.084041 21 H 5.194327 5.366285 4.650232 3.487591 1.081963 22 H 4.115845 4.978681 4.719039 3.294636 2.187543 23 H 4.650804 5.366776 5.194145 3.968280 2.188780 11 12 13 14 15 11 C 0.000000 12 H 3.489875 0.000000 13 H 3.926011 2.478266 0.000000 14 H 3.389432 4.252816 2.521328 0.000000 15 H 2.191835 4.737540 4.252825 2.478180 0.000000 16 H 2.798665 4.242494 4.878434 4.195203 2.520204 17 O 4.531351 5.441060 4.844014 3.492848 2.905195 18 O 5.241929 2.902958 3.492308 4.844349 5.441233 19 H 3.413690 2.520465 4.195651 4.878334 4.241894 20 H 2.187569 2.513440 4.279012 4.915201 4.160398 21 H 2.188796 2.507383 3.479554 4.238793 4.159112 22 H 1.084045 4.159329 4.914998 4.279342 2.513812 23 H 1.081961 4.159936 4.240378 3.480678 2.506745 16 17 18 19 20 16 H 0.000000 17 O 2.796903 0.000000 18 O 4.336614 4.469074 0.000000 19 H 2.457842 4.336731 2.796826 0.000000 20 H 3.478517 5.723504 4.730278 2.528040 0.000000 21 H 4.465529 6.123715 5.205506 3.771161 1.749580 22 H 2.527130 4.731201 5.720880 3.475133 2.318957 23 H 3.770567 5.206874 6.123148 4.464121 2.907143 21 22 23 21 H 0.000000 22 H 2.907759 0.000000 23 H 2.325314 1.749544 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): 1.2836697 0.9359336 0.6888114 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 837.6502668585 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.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) = -605.714673565 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= 1.18D-01 4.45D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.59D-02 4.87D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.43D-04 1.86D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.35D-06 2.54D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.43D-08 1.96D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-10 1.19D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.64D-13 8.13D-08. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.26D-15 5.36D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -0.009892561 0.002375495 -0.010213393 2 6 0.001101660 -0.000120404 -0.003648557 3 6 0.001100873 0.000132201 -0.003633098 4 6 -0.009869353 -0.002353372 -0.010177707 5 6 0.009881985 0.000059921 0.013902095 6 6 0.004038939 -0.000406963 0.005309262 7 8 -0.006386036 -0.000006330 -0.011103786 8 6 0.004019050 0.000397331 0.005321487 9 6 0.009890268 -0.000095301 0.013934229 10 6 -0.003055247 -0.000099319 0.000641447 11 6 -0.003031808 0.000128432 0.000659519 12 1 -0.000809947 0.000210608 -0.000900401 13 1 0.002772902 -0.000100629 -0.000000479 14 1 0.002771776 0.000102228 0.000001730 15 1 -0.000810837 -0.000208811 -0.000898445 16 1 0.000305555 -0.000776305 0.000801738 17 8 -0.000935117 -0.001795067 -0.001731574 18 8 -0.000991166 0.001780885 -0.001728146 19 1 0.000305030 0.000770095 0.000805620 20 1 0.000881850 -0.000085302 0.000220121 21 1 -0.001088095 -0.000033940 0.001107264 22 1 0.000883984 0.000091193 0.000221132 23 1 -0.001083702 0.000033355 0.001109941 ------------------------------------------------------------------- Cartesian Forces: Max 0.013934229 RMS 0.004408183 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 = 0.000005685 at pt 28 Maximum DWI gradient std dev = 0.007230609 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 = 0.27518 NET REACTION COORDINATE UP TO THIS POINT = 4.40908 # 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 1.115694 -1.287651 0.070114 2 6 0 0.884414 -0.658637 1.431077 3 6 0 0.883932 0.659846 1.431027 4 6 0 1.114505 1.289009 0.070017 5 6 0 -0.040980 0.771116 -0.870789 6 6 0 -1.349386 1.149637 -0.198468 7 8 0 -1.947662 -0.001280 0.282419 8 6 0 -1.347681 -1.151053 -0.198971 9 6 0 -0.039922 -0.770437 -0.871090 10 6 0 2.451522 -0.777499 -0.532264 11 6 0 2.450450 0.779680 -0.533062 12 1 0 1.086333 -2.366420 0.109268 13 1 0 0.680484 -1.262527 2.292554 14 1 0 0.679568 1.263639 2.292470 15 1 0 1.084664 2.367765 0.109237 16 1 0 0.033659 1.219687 -1.850499 17 8 0 -1.805368 2.231872 -0.005580 18 8 0 -1.801672 -2.234152 -0.006250 19 1 0 0.035565 -1.218561 -1.850934 20 1 0 2.551170 -1.160525 -1.541602 21 1 0 3.278974 -1.160413 0.050042 22 1 0 2.548597 1.161770 -1.542905 23 1 0 3.277997 1.164315 0.047970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517026 0.000000 3 C 2.387162 1.318483 0.000000 4 C 2.576661 2.387206 1.517023 0.000000 5 C 2.541990 2.863413 2.483184 1.577490 0.000000 6 C 3.476942 3.303806 2.807643 2.482391 1.518953 7 O 3.329260 3.126050 3.126390 3.329689 2.358373 8 C 2.481790 2.807450 3.303989 3.476869 2.419409 9 C 1.577601 2.483318 2.863383 2.541594 1.541553 10 C 1.551629 2.514888 2.894445 2.533933 2.953875 11 C 2.533625 2.894661 2.515151 1.551731 2.514230 12 H 1.079878 2.168979 3.308519 3.655748 3.474979 13 H 2.264791 1.071641 2.116397 3.411507 3.829223 14 H 3.411474 2.116389 1.071641 2.264755 3.281459 15 H 3.655757 3.308544 2.168965 1.079881 2.185592 16 H 3.338607 3.875645 3.435811 2.204861 1.080101 17 O 4.574426 4.201660 3.430370 3.069260 2.448563 18 O 3.068015 3.429755 4.201602 4.574119 3.588746 19 H 2.204966 3.435936 3.875488 3.337974 2.219315 20 H 2.162031 3.444820 3.863930 3.265202 3.301586 21 H 2.167112 2.809440 3.310088 3.268791 3.949788 22 H 3.264155 3.863671 3.444897 2.162020 2.703750 23 H 3.269279 3.311401 2.810495 2.167195 3.466170 6 7 8 9 10 6 C 0.000000 7 O 1.383401 0.000000 8 C 2.300691 1.383362 0.000000 9 C 2.419463 2.358317 1.518831 0.000000 10 C 4.274596 4.540820 3.832046 2.514388 0.000000 11 C 3.832437 4.540738 4.273774 2.952808 1.557179 12 H 4.288366 3.850843 2.737983 2.185570 2.190885 13 H 4.017972 3.540980 3.214588 3.281735 3.369187 14 H 3.214720 3.541562 4.018427 3.829262 3.909628 15 H 2.739182 3.851931 4.288750 3.474773 3.488912 16 H 2.155673 3.156855 3.202507 2.219290 3.401846 17 O 1.190109 2.256139 3.419220 3.588839 5.239735 18 O 3.419289 2.256182 1.190106 2.448300 4.526389 19 H 3.202670 3.156922 2.155669 1.080096 2.787522 20 H 4.728128 4.991031 4.123565 2.704720 1.084159 21 H 5.178784 5.358667 4.633361 3.466358 1.081841 22 H 4.123340 4.990075 4.726129 3.299271 2.188969 23 H 4.633964 5.359207 5.178688 3.949243 2.188692 11 12 13 14 15 11 C 0.000000 12 H 3.488746 0.000000 13 H 3.909922 2.479925 0.000000 14 H 3.369551 4.255485 2.526166 0.000000 15 H 2.190875 4.734185 4.255497 2.479860 0.000000 16 H 2.787494 4.220068 4.872849 4.193247 2.502650 17 O 4.527591 5.433177 4.865358 3.520428 2.895502 18 O 5.238440 2.893340 3.519894 4.865717 5.433407 19 H 3.400209 2.502816 4.193608 4.872767 4.219551 20 H 2.188994 2.515015 4.267390 4.907094 4.162300 21 H 2.188704 2.503125 3.433866 4.202550 4.155302 22 H 1.084163 4.161252 4.906914 4.267758 2.515372 23 H 1.081839 4.156108 4.204140 3.435038 2.502550 16 17 18 19 20 16 H 0.000000 17 O 2.794685 0.000000 18 O 4.324199 4.466026 0.000000 19 H 2.438249 4.324333 2.794589 0.000000 20 H 3.478317 5.731243 4.738904 2.535217 0.000000 21 H 4.450730 6.112383 5.193173 3.759893 1.750151 22 H 2.534341 4.739778 5.728738 3.475081 2.322298 23 H 3.759386 5.194530 6.111919 4.449415 2.908590 21 22 23 21 H 0.000000 22 H 2.909204 0.000000 23 H 2.324729 1.750118 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): 1.2890514 0.9391903 0.6898180 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 839.1629152781 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.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) = -605.717155005 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= 1.18D-01 4.61D-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= 1.57D-02 4.87D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.38D-04 1.89D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.28D-06 2.57D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.41D-08 2.01D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-10 1.18D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.73D-13 8.08D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.36D-15 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004065070 0.000231221 -0.004388173 2 6 0.002393478 -0.000266083 -0.002538616 3 6 0.002394892 0.000277250 -0.002526954 4 6 -0.004056484 -0.000215679 -0.004370732 5 6 0.003726237 -0.000876856 0.007710793 6 6 0.002176673 -0.000464189 0.003514649 7 8 -0.006255042 -0.000006101 -0.009442938 8 6 0.002159316 0.000451371 0.003525794 9 6 0.003721802 0.000847341 0.007727394 10 6 -0.002210283 -0.000177804 0.000805806 11 6 -0.002191347 0.000208039 0.000824743 12 1 -0.000432552 0.000036947 -0.000462168 13 1 0.001899214 0.000121940 -0.000191800 14 1 0.001899089 -0.000120806 -0.000189951 15 1 -0.000434522 -0.000035750 -0.000461460 16 1 0.000038378 -0.000493072 0.000484094 17 8 -0.000217386 -0.001210860 -0.001138455 18 8 -0.000271877 0.001199509 -0.001134931 19 1 0.000037363 0.000488283 0.000486229 20 1 0.000506492 -0.000070796 0.000225151 21 1 -0.000665033 0.000078929 0.000655616 22 1 0.000508955 0.000076309 0.000226920 23 1 -0.000662295 -0.000079142 0.000658988 ------------------------------------------------------------------- Cartesian Forces: Max 0.009442938 RMS 0.002511817 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 = 0.000003776 at pt 33 Maximum DWI gradient std dev = 0.013743373 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 = 0.27401 NET REACTION COORDINATE UP TO THIS POINT = 4.68310 # 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 1.110344 -1.288418 0.064151 2 6 0 0.892216 -0.658733 1.426421 3 6 0 0.891738 0.659970 1.426393 4 6 0 1.109161 1.289805 0.064080 5 6 0 -0.036654 0.769369 -0.857639 6 6 0 -1.346886 1.148557 -0.192711 7 8 0 -1.959687 -0.001292 0.266649 8 6 0 -1.345222 -1.150008 -0.193190 9 6 0 -0.035613 -0.768758 -0.857913 10 6 0 2.447675 -0.777853 -0.530346 11 6 0 2.446640 0.780112 -0.531095 12 1 0 1.079109 -2.367138 0.101798 13 1 0 0.721237 -1.262613 2.294864 14 1 0 0.720322 1.263753 2.294817 15 1 0 1.077365 2.368510 0.101770 16 1 0 0.031747 1.210358 -1.841405 17 8 0 -1.805281 2.230590 -0.006766 18 8 0 -1.801687 -2.232887 -0.007430 19 1 0 0.033620 -1.209346 -1.841795 20 1 0 2.560890 -1.162331 -1.537701 21 1 0 3.267883 -1.158235 0.063587 22 1 0 2.558398 1.163736 -1.538942 23 1 0 3.266953 1.162145 0.061631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516530 0.000000 3 C 2.387406 1.318703 0.000000 4 C 2.578223 2.387434 1.516529 0.000000 5 C 2.529779 2.849422 2.467930 1.559908 0.000000 6 C 3.470274 3.301736 2.805646 2.473471 1.517438 7 O 3.335084 3.148118 3.148475 3.335535 2.357116 8 C 2.472890 2.805463 3.301978 3.470285 2.416164 9 C 1.559956 2.468026 2.849437 2.529478 1.538127 10 C 1.550019 2.502515 2.883939 2.533806 2.944980 11 C 2.533539 2.884160 2.502780 1.550119 2.504694 12 H 1.079829 2.169839 3.309538 3.657262 3.464552 13 H 2.264542 1.071492 2.116515 3.411996 3.826437 14 H 3.411973 2.116509 1.071493 2.264522 3.279543 15 H 3.657270 3.309560 2.169837 1.079831 2.172269 16 H 3.322408 3.861684 3.423597 2.190436 1.080253 17 O 4.570483 4.204605 3.434342 3.063343 2.446874 18 O 3.062200 3.433803 4.204641 4.570286 3.584932 19 H 2.190483 3.423682 3.861575 3.321884 2.211067 20 H 2.164697 3.438620 3.859106 3.268974 3.307746 21 H 2.161463 2.783992 3.287731 3.263891 3.935007 22 H 3.268000 3.858877 3.438712 2.164684 2.711825 23 H 3.264387 3.289016 2.785031 2.161566 3.451543 6 7 8 9 10 6 C 0.000000 7 O 1.381553 0.000000 8 C 2.298566 1.381509 0.000000 9 C 2.416201 2.357054 1.517329 0.000000 10 C 4.268928 4.545667 3.825996 2.504815 0.000000 11 C 3.826368 4.545624 4.268227 2.944042 1.557965 12 H 4.281623 3.854696 2.728700 2.172204 2.190527 13 H 4.034712 3.590535 3.236255 3.279743 3.346250 14 H 3.236420 3.591135 4.035207 3.826518 3.890173 15 H 2.729834 3.855752 4.282044 3.464413 3.489545 16 H 2.150032 3.142896 3.191236 2.211039 3.392428 17 O 1.189747 2.253862 3.416848 3.585006 5.235695 18 O 3.416919 2.253908 1.189745 2.446634 4.521907 19 H 3.191392 3.142961 2.150029 1.080248 2.780962 20 H 4.734967 5.003929 4.131050 2.712718 1.084161 21 H 5.165566 5.357913 4.620253 3.451657 1.081752 22 H 4.130836 5.003052 4.733150 3.305635 2.190729 23 H 4.620863 5.358486 5.165573 3.934575 2.187520 11 12 13 14 15 11 C 0.000000 12 H 3.489395 0.000000 13 H 3.890473 2.481448 0.000000 14 H 3.346618 4.256927 2.526365 0.000000 15 H 2.190534 4.735648 4.256940 2.481416 0.000000 16 H 2.780959 4.203747 4.868234 4.193485 2.492099 17 O 4.523012 5.428683 4.887050 3.551159 2.887984 18 O 5.234565 2.885990 3.550653 4.887470 5.428970 19 H 3.390950 2.492205 4.193758 4.868197 4.203321 20 H 2.190752 2.516982 4.252403 4.895076 4.165999 21 H 2.187527 2.500728 3.387461 4.163469 4.151838 22 H 1.084165 4.165021 4.894935 4.252791 2.517314 23 H 1.081752 4.152603 4.165026 3.388623 2.500245 16 17 18 19 20 16 H 0.000000 17 O 2.789524 0.000000 18 O 4.310555 4.463479 0.000000 19 H 2.419705 4.310690 2.789423 0.000000 20 H 3.481157 5.737519 4.745514 2.545934 0.000000 21 H 4.439798 6.101318 5.182707 3.754138 1.750423 22 H 2.545118 4.746307 5.735235 3.478181 2.326069 23 H 3.753722 5.183995 6.100993 4.438631 2.908535 21 22 23 21 H 0.000000 22 H 2.909127 0.000000 23 H 2.320381 1.750396 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): 1.2938594 0.9409087 0.6898923 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 840.2758288628 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000605 0.000001 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) = -605.718480256 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= 1.18D-01 4.78D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.57D-02 4.86D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.35D-04 1.90D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.23D-06 2.55D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.40D-08 2.05D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-10 1.14D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.77D-13 7.89D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.43D-15 5.66D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-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 -0.000642633 -0.000611658 -0.000800930 2 6 0.003150511 -0.000248085 -0.000655125 3 6 0.003151612 0.000257691 -0.000650295 4 6 -0.000645280 0.000619341 -0.000796747 5 6 0.000283320 -0.000521497 0.003101294 6 6 -0.000015851 -0.000303884 0.001286816 7 8 -0.005779685 -0.000005119 -0.007082934 8 6 -0.000030364 0.000289910 0.001294183 9 6 0.000275494 0.000498585 0.003107325 10 6 -0.000800460 -0.000157490 0.000525846 11 6 -0.000789744 0.000186029 0.000544594 12 1 -0.000107610 -0.000038792 -0.000108907 13 1 0.001008335 0.000213182 -0.000218642 14 1 0.001008615 -0.000212325 -0.000217906 15 1 -0.000110244 0.000039252 -0.000109162 16 1 -0.000108683 -0.000192944 0.000218909 17 8 0.000202117 -0.000238649 -0.000188697 18 8 0.000153723 0.000231785 -0.000185635 19 1 -0.000109754 0.000189871 0.000219640 20 1 0.000183506 -0.000012791 0.000137479 21 1 -0.000231603 0.000071342 0.000217460 22 1 0.000186194 0.000017467 0.000140220 23 1 -0.000231515 -0.000071222 0.000221217 ------------------------------------------------------------------- Cartesian Forces: Max 0.007082934 RMS 0.001402172 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 = 0.000000855 at pt 32 Maximum DWI gradient std dev = 0.025033763 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 = 0.26947 NET REACTION COORDINATE UP TO THIS POINT = 4.95256 # 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 1.109737 -1.290259 0.063290 2 6 0 0.905385 -0.658847 1.425657 3 6 0 0.904905 0.660119 1.425638 4 6 0 1.108534 1.291669 0.063227 5 6 0 -0.036834 0.768283 -0.848574 6 6 0 -1.349190 1.147931 -0.190603 7 8 0 -1.977154 -0.001306 0.247019 8 6 0 -1.347579 -1.149436 -0.191058 9 6 0 -0.035816 -0.767761 -0.848826 10 6 0 2.446230 -0.778248 -0.529330 11 6 0 2.445224 0.780616 -0.530000 12 1 0 1.077440 -2.368923 0.100410 13 1 0 0.756150 -1.261334 2.298669 14 1 0 0.755232 1.262514 2.298638 15 1 0 1.075564 2.370314 0.100360 16 1 0 0.027775 1.205254 -1.834582 17 8 0 -1.804820 2.231053 -0.006003 18 8 0 -1.801368 -2.233366 -0.006659 19 1 0 0.029610 -1.204368 -1.834936 20 1 0 2.565651 -1.162893 -1.535803 21 1 0 3.263908 -1.156613 0.069245 22 1 0 2.563291 1.164522 -1.536919 23 1 0 3.262965 1.160546 0.067496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515416 0.000000 3 C 2.387870 1.318965 0.000000 4 C 2.581928 2.387885 1.515416 0.000000 5 C 2.526601 2.845453 2.463862 1.554729 0.000000 6 C 3.472110 3.310566 2.816228 2.474974 1.516356 7 O 3.350232 3.182857 3.183221 3.350677 2.357421 8 C 2.474455 2.816078 3.310873 3.472196 2.414130 9 C 1.554751 2.463939 2.845520 2.526386 1.536044 10 C 1.549054 2.492074 2.875149 2.534780 2.942665 11 C 2.534569 2.875370 2.492312 1.549139 2.502449 12 H 1.079786 2.170310 3.310754 3.660913 3.461826 13 H 2.263356 1.071172 2.115724 3.411626 3.827963 14 H 3.411614 2.115720 1.071173 2.263346 3.282770 15 H 3.660920 3.310768 2.170312 1.079787 2.168965 16 H 3.316646 3.856712 3.419878 2.185677 1.080430 17 O 4.571552 4.212646 3.443842 3.061840 2.444463 18 O 3.060861 3.443422 4.212795 4.571464 3.582219 19 H 2.185707 3.419948 3.856657 3.316218 2.206508 20 H 2.166335 3.432317 3.853776 3.271844 3.312801 21 H 2.158321 2.765910 3.271882 3.261865 3.929696 22 H 3.270999 3.853594 3.432406 2.166322 2.718726 23 H 3.262339 3.273068 2.766843 2.158421 3.446988 6 7 8 9 10 6 C 0.000000 7 O 1.380796 0.000000 8 C 2.297367 1.380753 0.000000 9 C 2.414142 2.357356 1.516265 0.000000 10 C 4.269673 4.557706 3.826904 2.502546 0.000000 11 C 3.827229 4.557695 4.269114 2.941883 1.558865 12 H 4.282695 3.867512 2.729985 2.168896 2.190983 13 H 4.053823 3.642512 3.261432 3.282918 3.329762 14 H 3.261601 3.643119 4.054369 3.828095 3.875770 15 H 2.730990 3.868485 4.283128 3.461738 3.491229 16 H 2.145224 3.131867 3.183918 2.206478 3.389231 17 O 1.189467 2.253253 3.416288 3.582264 5.234615 18 O 3.416353 2.253297 1.189467 2.444262 4.520248 19 H 3.184059 3.131932 2.145227 1.080425 2.779612 20 H 4.740828 5.016455 4.137861 2.719503 1.084068 21 H 5.163246 5.369830 4.618833 3.447062 1.081688 22 H 4.137674 5.015698 4.739266 3.310973 2.191642 23 H 4.619387 5.370379 5.163330 3.929372 2.186820 11 12 13 14 15 11 C 0.000000 12 H 3.491110 0.000000 13 H 3.876067 2.482403 0.000000 14 H 3.330089 4.257154 2.523848 0.000000 15 H 2.190995 4.739237 4.257165 2.482390 0.000000 16 H 2.779624 4.197705 4.868094 4.197139 2.489824 17 O 4.521196 5.429413 4.905798 3.578171 2.885709 18 O 5.233690 2.883985 3.577748 4.906300 5.429738 19 H 3.387951 2.489920 4.197356 4.868108 4.197350 20 H 2.191660 2.519221 4.241127 4.884994 4.169046 21 H 2.186823 2.500262 3.357104 4.137128 4.150787 22 H 1.084071 4.168193 4.884902 4.241483 2.519514 23 H 1.081688 4.151477 4.138569 3.358142 2.499868 16 17 18 19 20 16 H 0.000000 17 O 2.784667 0.000000 18 O 4.302461 4.464421 0.000000 19 H 2.409623 4.302587 2.784584 0.000000 20 H 3.483992 5.741096 4.749215 2.553959 0.000000 21 H 4.435710 6.097045 5.179013 3.753515 1.750366 22 H 2.553253 4.749904 5.739127 3.481378 2.327417 23 H 3.753178 5.180138 6.096852 4.434710 2.907781 21 22 23 21 H 0.000000 22 H 2.908315 0.000000 23 H 2.317161 1.750345 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): 1.2955994 0.9391507 0.6882419 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 840.2476342801 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000602 0.000002 0.000366 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) = -605.719250365 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= 1.19D-01 4.90D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.58D-02 4.86D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.34D-04 1.89D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.21D-06 2.50D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.40D-08 2.08D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.50D-10 1.10D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.67D-13 7.61D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.40D-15 5.85D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.000141476 -0.000275808 0.000193137 2 6 0.002752431 -0.000097937 0.000402273 3 6 0.002750149 0.000104930 0.000402953 4 6 0.000134892 0.000279394 0.000193246 5 6 -0.000177168 -0.000140134 0.001511754 6 6 -0.000859582 -0.000045650 0.000089806 7 8 -0.004746600 -0.000003246 -0.005515504 8 6 -0.000869699 0.000034642 0.000094305 9 6 -0.000181064 0.000121556 0.001516581 10 6 -0.000046079 -0.000069608 -0.000043846 11 6 -0.000041169 0.000092551 -0.000026664 12 1 0.000004909 -0.000020801 0.000010492 13 1 0.000538112 0.000095857 -0.000054640 14 1 0.000537844 -0.000095095 -0.000054542 15 1 0.000002434 0.000020956 0.000010086 16 1 -0.000046594 -0.000060095 0.000108887 17 8 0.000081536 0.000313505 0.000492392 18 8 0.000041864 -0.000316929 0.000493889 19 1 -0.000047146 0.000057911 0.000109452 20 1 0.000036803 0.000001695 0.000012406 21 1 -0.000022754 0.000015650 0.000017355 22 1 0.000039239 0.000002049 0.000015222 23 1 -0.000023832 -0.000015394 0.000020961 ------------------------------------------------------------------- Cartesian Forces: Max 0.005515504 RMS 0.001051292 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 34 Maximum DWI gradient std dev = 0.018134319 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 = 5.22351 # 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 1.111065 -1.291115 0.065050 2 6 0 0.918976 -0.658912 1.428326 3 6 0 0.918475 0.660217 1.428306 4 6 0 1.109821 1.292539 0.064983 5 6 0 -0.037509 0.767864 -0.841481 6 6 0 -1.353638 1.148119 -0.191256 7 8 0 -1.995215 -0.001317 0.225870 8 6 0 -1.352076 -1.149678 -0.191688 9 6 0 -0.036505 -0.767436 -0.841706 10 6 0 2.446305 -0.778486 -0.530566 11 6 0 2.445316 0.780965 -0.531145 12 1 0 1.078634 -2.369760 0.102222 13 1 0 0.783868 -1.260817 2.303872 14 1 0 0.782909 1.262039 2.303838 15 1 0 1.076605 2.371162 0.102141 16 1 0 0.026647 1.202461 -1.828791 17 8 0 -1.804862 2.232466 -0.003348 18 8 0 -1.801558 -2.234787 -0.004001 19 1 0 0.028455 -1.201705 -1.829103 20 1 0 2.565616 -1.162944 -1.537086 21 1 0 3.264504 -1.156226 0.067674 22 1 0 2.563405 1.164804 -1.538049 23 1 0 3.263504 1.160185 0.066172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514959 0.000000 3 C 2.388149 1.319129 0.000000 4 C 2.583654 2.388156 1.514957 0.000000 5 C 2.525948 2.846503 2.465244 1.553490 0.000000 6 C 3.477113 3.324633 2.832584 2.480957 1.516437 7 O 3.367257 3.220379 3.220725 3.367670 2.358706 8 C 2.480520 2.832485 3.324981 3.477246 2.413976 9 C 1.553500 2.465312 2.846601 2.525797 1.535301 10 C 1.549327 2.486823 2.870768 2.535747 2.942312 11 C 2.535584 2.870973 2.487021 1.549395 2.502180 12 H 1.079773 2.170494 3.311331 3.662622 3.461364 13 H 2.262808 1.071039 2.115445 3.411524 3.831900 14 H 3.411518 2.115441 1.071039 2.262802 3.287907 15 H 3.662627 3.311339 2.170496 1.079774 2.168465 16 H 3.313686 3.856135 3.420244 2.183521 1.080635 17 O 4.574159 4.222446 3.455165 3.063251 2.443576 18 O 3.062459 3.454887 4.222692 4.574158 3.581781 19 H 2.183541 3.420306 3.856113 3.313333 2.204303 20 H 2.167715 3.429160 3.851044 3.273433 3.314838 21 H 2.157662 2.756845 3.264144 3.261766 3.928356 22 H 3.272729 3.850904 3.429237 2.167702 2.721676 23 H 3.262187 3.265178 2.757633 2.157746 3.445931 6 7 8 9 10 6 C 0.000000 7 O 1.380877 0.000000 8 C 2.297797 1.380839 0.000000 9 C 2.413976 2.358644 1.516363 0.000000 10 C 4.273934 4.572012 3.831491 2.502255 0.000000 11 C 3.831760 4.572019 4.273499 2.941672 1.559451 12 H 4.286905 3.882443 2.735568 2.168404 2.191598 13 H 4.074012 3.691576 3.286705 3.288023 3.321201 14 H 3.286839 3.692153 4.074579 3.832057 3.868394 15 H 2.736421 3.883304 4.287323 3.461310 3.492374 16 H 2.142350 3.123883 3.180179 2.204274 3.385895 17 O 1.189420 2.253567 3.417511 3.581807 5.236049 18 O 3.417565 2.253604 1.189421 2.443415 4.521330 19 H 3.180314 3.123954 2.142358 1.080631 2.776926 20 H 4.744769 5.025791 4.142292 2.722318 1.084033 21 H 5.167620 5.387346 4.623864 3.445982 1.081678 22 H 4.142144 5.025164 4.743469 3.313303 2.192056 23 H 4.624329 5.387831 5.167740 3.928107 2.186859 11 12 13 14 15 11 C 0.000000 12 H 3.492283 0.000000 13 H 3.868670 2.482721 0.000000 14 H 3.321470 4.257292 2.522856 0.000000 15 H 2.191609 4.740923 4.257298 2.482717 0.000000 16 H 2.776960 4.194789 4.870321 4.201679 2.489332 17 O 4.522106 5.431959 4.922175 3.600194 2.886731 18 O 5.235320 2.885309 3.599906 4.922742 5.432298 19 H 3.384804 2.489427 4.201860 4.870364 4.194485 20 H 2.192070 2.520883 4.235229 4.879682 4.170627 21 H 2.186861 2.500378 3.341419 4.123925 4.150971 22 H 1.084035 4.169913 4.879626 4.235530 2.521130 23 H 1.081678 4.151562 4.125185 3.342286 2.500057 16 17 18 19 20 16 H 0.000000 17 O 2.783447 0.000000 18 O 4.299636 4.467255 0.000000 19 H 2.404167 4.299763 2.783379 0.000000 20 H 3.482327 5.743017 4.750937 2.554205 0.000000 21 H 4.432122 6.098094 5.180098 3.751246 1.750356 22 H 2.553642 4.751522 5.741378 3.480094 2.327750 23 H 3.750989 5.181019 6.098001 4.431268 2.907647 21 22 23 21 H 0.000000 22 H 2.908104 0.000000 23 H 2.316412 1.750338 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): 1.2953921 0.9356506 0.6859360 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 839.6262588173 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000567 0.000002 0.000237 Rot= 1.000000 0.000000 -0.000114 -0.000001 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) = -605.719837492 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= 1.19D-01 4.95D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.58D-02 4.86D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.34D-04 1.89D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.20D-06 2.45D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.39D-08 2.10D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.48D-10 1.06D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.54D-13 7.60D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.32D-15 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000278484 -0.000082862 0.000410044 2 6 0.002093878 -0.000036303 0.000609947 3 6 0.002088852 0.000040974 0.000609287 4 6 0.000270794 0.000084606 0.000408935 5 6 -0.000083002 -0.000058912 0.001101843 6 6 -0.000790544 0.000053545 -0.000168254 7 8 -0.003640268 -0.000001672 -0.004706016 8 6 -0.000797406 -0.000061080 -0.000164448 9 6 -0.000084712 0.000044064 0.001106925 10 6 0.000026428 -0.000027270 -0.000340010 11 6 0.000028662 0.000044382 -0.000325310 12 1 0.000025533 -0.000006804 0.000034302 13 1 0.000345822 0.000036074 0.000014080 14 1 0.000345038 -0.000035393 0.000014115 15 1 0.000023424 0.000006903 0.000033953 16 1 -0.000001849 -0.000032383 0.000078358 17 8 -0.000044508 0.000264835 0.000685386 18 8 -0.000076142 -0.000266674 0.000685521 19 1 -0.000002167 0.000030594 0.000078955 20 1 -0.000025311 -0.000000170 -0.000032858 21 1 0.000021554 0.000001678 -0.000053681 22 1 -0.000023252 0.000003214 -0.000030768 23 1 0.000020691 -0.000001347 -0.000050303 ------------------------------------------------------------------- Cartesian Forces: Max 0.004706016 RMS 0.000857680 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 = 0.009791217 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 = 5.49835 # 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 1.113054 -1.291513 0.067957 2 6 0 0.931681 -0.658954 1.432303 3 6 0 0.931142 0.660285 1.432278 4 6 0 1.111759 1.292947 0.067882 5 6 0 -0.037662 0.767666 -0.834562 6 6 0 -1.358086 1.148554 -0.192759 7 8 0 -2.012449 -0.001325 0.203316 8 6 0 -1.356565 -1.150160 -0.193165 9 6 0 -0.036666 -0.767331 -0.834752 10 6 0 2.446297 -0.778626 -0.533336 11 6 0 2.445318 0.781208 -0.533823 12 1 0 1.080828 -2.370154 0.105341 13 1 0 0.807471 -1.260697 2.309531 14 1 0 0.806438 1.261957 2.309485 15 1 0 1.078642 2.371562 0.105229 16 1 0 0.027487 1.200131 -1.822970 17 8 0 -1.805285 2.233670 0.000354 18 8 0 -1.802127 -2.235995 -0.000301 19 1 0 0.029273 -1.199507 -1.823230 20 1 0 2.562206 -1.162927 -1.540314 21 1 0 3.266684 -1.156180 0.062015 22 1 0 2.560145 1.165011 -1.541116 23 1 0 3.265611 1.160161 0.060769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514750 0.000000 3 C 2.388301 1.319239 0.000000 4 C 2.584461 2.388303 1.514748 0.000000 5 C 2.525650 2.848429 2.467524 1.552898 0.000000 6 C 3.482591 3.339304 2.849512 2.487753 1.516742 7 O 3.384033 3.257421 3.257730 3.384399 2.359729 8 C 2.487406 2.849474 3.339667 3.482749 2.414322 9 C 1.552902 2.467586 2.848537 2.525544 1.534998 10 C 1.549885 2.484375 2.868763 2.536507 2.941395 11 C 2.536384 2.868940 2.484533 1.549937 2.501164 12 H 1.079769 2.170548 3.311605 3.663423 3.461264 13 H 2.262517 1.071005 2.115429 3.411551 3.835861 14 H 3.411549 2.115427 1.071005 2.262513 3.292698 15 H 3.663427 3.311608 2.170549 1.079769 2.168369 16 H 3.310944 3.856237 3.421208 2.181646 1.080843 17 O 4.576920 4.231872 3.466119 3.065724 2.443511 18 O 3.065124 3.465995 4.232195 4.576987 3.582081 19 H 2.181658 3.421262 3.856232 3.310650 2.202661 20 H 2.168666 3.427689 3.849776 3.274356 3.314301 21 H 2.157886 2.752665 3.260663 3.262202 3.927307 22 H 3.273790 3.849671 3.427751 2.168655 2.721342 23 H 3.262554 3.261520 2.753300 2.157954 3.444892 6 7 8 9 10 6 C 0.000000 7 O 1.381046 0.000000 8 C 2.298715 1.381015 0.000000 9 C 2.414316 2.359676 1.516682 0.000000 10 C 4.278241 4.585550 3.836081 2.501216 0.000000 11 C 3.836295 4.585567 4.277914 2.940881 1.559834 12 H 4.291675 3.897347 2.741966 2.168319 2.192117 13 H 4.093359 3.738197 3.310402 3.292794 3.316631 14 H 3.310476 3.738710 4.093916 3.836021 3.864550 15 H 2.742661 3.898084 4.292062 3.461232 3.493126 16 H 2.140108 3.116195 3.177378 2.202635 3.380721 17 O 1.189435 2.253733 3.418933 3.582098 5.237815 18 O 3.418974 2.253762 1.189437 2.443386 4.522959 19 H 3.177514 3.116273 2.140116 1.080839 2.771817 20 H 4.746319 5.031604 4.143880 2.721847 1.084033 21 H 5.173511 5.405822 4.630291 3.444926 1.081677 22 H 4.143776 5.031103 4.745272 3.313054 2.192328 23 H 4.630658 5.406227 5.173643 3.927113 2.187037 11 12 13 14 15 11 C 0.000000 12 H 3.493057 0.000000 13 H 3.864787 2.482755 0.000000 14 H 3.316843 4.257436 2.522654 0.000000 15 H 2.192126 4.741716 4.257439 2.482753 0.000000 16 H 2.771877 4.192236 4.872537 4.205683 2.489001 17 O 4.523563 5.434691 4.936537 3.619035 2.889126 18 O 5.237266 2.888008 3.618913 4.937143 5.435030 19 H 3.379804 2.489089 4.205835 4.872588 4.191976 20 H 2.192339 2.521915 4.232016 4.876857 4.171497 21 H 2.187038 2.500715 3.333164 4.117198 4.151429 22 H 1.084034 4.170922 4.876824 4.232259 2.522116 23 H 1.081677 4.151913 4.118244 3.333859 2.500461 16 17 18 19 20 16 H 0.000000 17 O 2.784200 0.000000 18 O 4.298439 4.469666 0.000000 19 H 2.399639 4.298578 2.784134 0.000000 20 H 3.476886 5.743302 4.750844 2.548946 0.000000 21 H 4.426936 6.100800 5.182927 3.746579 1.750369 22 H 2.548535 4.751331 5.741983 3.475032 2.327939 23 H 3.746400 5.183634 6.100785 4.426213 2.907746 21 22 23 21 H 0.000000 22 H 2.908118 0.000000 23 H 2.316341 1.750355 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): 1.2947754 0.9319251 0.6836990 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 838.9275748456 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000509 0.000001 0.000157 Rot= 1.000000 0.000000 -0.000128 -0.000001 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) = -605.720313580 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= 1.19D-01 4.93D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.59D-02 4.85D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.35D-04 1.88D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.19D-06 2.45D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.37D-08 2.11D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.46D-10 1.03D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.43D-13 7.59D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.24D-15 5.25D-09. 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 0.000273418 -0.000041432 0.000424965 2 6 0.001559543 -0.000018806 0.000566920 3 6 0.001553798 0.000021803 0.000565968 4 6 0.000266155 0.000042211 0.000423725 5 6 -0.000005417 -0.000033388 0.000891713 6 6 -0.000607034 0.000053623 -0.000180839 7 8 -0.002714217 -0.000000707 -0.003981362 8 6 -0.000611908 -0.000058676 -0.000177442 9 6 -0.000006259 0.000021989 0.000896418 10 6 -0.000026045 -0.000016990 -0.000413163 11 6 -0.000025118 0.000029489 -0.000401338 12 1 0.000026647 -0.000003507 0.000036708 13 1 0.000238303 0.000019944 0.000023922 14 1 0.000237370 -0.000019377 0.000023991 15 1 0.000024943 0.000003570 0.000036457 16 1 0.000011210 -0.000023981 0.000064986 17 8 -0.000064612 0.000129293 0.000678567 18 8 -0.000089005 -0.000130369 0.000678266 19 1 0.000010971 0.000022539 0.000065519 20 1 -0.000049780 0.000001252 -0.000037301 21 1 0.000022829 0.000000695 -0.000076849 22 1 -0.000048131 0.000001161 -0.000035917 23 1 0.000022339 -0.000000337 -0.000073914 ------------------------------------------------------------------- Cartesian Forces: Max 0.003981362 RMS 0.000692398 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 = 0.008506544 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 = 0.27541 NET REACTION COORDINATE UP TO THIS POINT = 5.77377 # 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 1.115256 -1.291830 0.071396 2 6 0 0.943547 -0.658985 1.436707 3 6 0 0.942959 0.660338 1.436675 4 6 0 1.113904 1.293270 0.071311 5 6 0 -0.037403 0.767563 -0.827576 6 6 0 -1.362177 1.148974 -0.194517 7 8 0 -2.028761 -0.001329 0.179771 8 6 0 -1.360694 -1.150620 -0.194895 9 6 0 -0.036412 -0.767316 -0.827729 10 6 0 2.445879 -0.778731 -0.536904 11 6 0 2.444907 0.781411 -0.537299 12 1 0 1.083365 -2.370468 0.109066 13 1 0 0.828418 -1.260660 2.315208 14 1 0 0.827292 1.261951 2.315147 15 1 0 1.081022 2.371880 0.108926 16 1 0 0.029247 1.197902 -1.817033 17 8 0 -1.805781 2.234473 0.004724 18 8 0 -1.802761 -2.236798 0.004067 19 1 0 0.031012 -1.197407 -1.817237 20 1 0 2.556720 -1.162863 -1.544525 21 1 0 3.269364 -1.156207 0.054192 22 1 0 2.554803 1.165159 -1.545170 23 1 0 3.268213 1.160209 0.053199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514612 0.000000 3 C 2.388437 1.319323 0.000000 4 C 2.585100 2.388436 1.514610 0.000000 5 C 2.525446 2.850312 2.469704 1.552376 0.000000 6 C 3.487967 3.353502 2.865869 2.494487 1.516992 7 O 3.400292 3.293480 3.293741 3.400602 2.360392 8 C 2.494230 2.865895 3.353864 3.488136 2.414708 9 C 1.552379 2.469762 2.850418 2.525374 1.534880 10 C 1.550437 2.483240 2.867874 2.537178 2.939762 11 C 2.537086 2.868017 2.483360 1.550476 2.499263 12 H 1.079767 2.170565 3.311804 3.664060 3.461309 13 H 2.262286 1.070995 2.115460 3.411617 3.839326 14 H 3.411618 2.115459 1.070995 2.262283 3.296790 15 H 3.664062 3.311804 2.170566 1.079767 2.168351 16 H 3.308224 3.856267 3.422055 2.179775 1.081045 17 O 4.579489 4.240457 3.476198 3.068364 2.443708 18 O 3.067951 3.476228 4.240842 4.579611 3.582500 19 H 2.179779 3.422100 3.856268 3.307981 2.201185 20 H 2.169252 3.426947 3.849135 3.274940 3.312104 21 H 2.158441 2.751000 3.259333 3.262857 3.925953 22 H 3.274504 3.849057 3.426994 2.169243 2.718925 23 H 3.263135 3.260005 2.751488 2.158491 3.443404 6 7 8 9 10 6 C 0.000000 7 O 1.381167 0.000000 8 C 2.299594 1.381144 0.000000 9 C 2.414700 2.360349 1.516946 0.000000 10 C 4.281888 4.597867 3.839957 2.499295 0.000000 11 C 3.840116 4.597888 4.281657 2.939362 1.560142 12 H 4.296430 3.911924 2.748426 2.168313 2.192567 13 H 4.111419 3.782787 3.332407 3.296873 3.314058 14 H 3.332410 3.783218 4.111945 3.839476 3.862435 15 H 2.748964 3.912530 4.296777 3.461291 3.493749 16 H 2.137992 3.108179 3.174716 2.201163 3.374303 17 O 1.189449 2.253702 3.420059 3.582511 5.239215 18 O 3.420088 2.253724 1.189451 2.443614 4.524329 19 H 3.174854 3.108264 2.137996 1.081041 2.765163 20 H 4.746037 5.034778 4.143402 2.719299 1.084040 21 H 5.179468 5.423987 4.636756 3.443424 1.081670 22 H 4.143339 5.034400 4.745229 3.311129 2.192526 23 H 4.637025 5.424309 5.179601 3.925803 2.187223 11 12 13 14 15 11 C 0.000000 12 H 3.493698 0.000000 13 H 3.862626 2.482687 0.000000 14 H 3.314219 4.257562 2.522611 0.000000 15 H 2.192574 4.742349 4.257562 2.482687 0.000000 16 H 2.765249 4.189784 4.874281 4.209024 2.488729 17 O 4.524768 5.437236 4.949070 3.635509 2.891949 18 O 5.238831 2.891127 3.635564 4.949699 5.437566 19 H 3.373552 2.488808 4.209152 4.874331 4.189563 20 H 2.192534 2.522588 4.230146 4.875214 4.172049 21 H 2.187225 2.501206 3.328861 4.113772 4.152015 22 H 1.084041 4.171605 4.875195 4.230333 2.522745 23 H 1.081669 4.152393 4.114595 3.329393 2.501011 16 17 18 19 20 16 H 0.000000 17 O 2.785786 0.000000 18 O 4.297654 4.471272 0.000000 19 H 2.395310 4.297807 2.785714 0.000000 20 H 3.469235 5.742253 4.749373 2.540623 0.000000 21 H 4.420596 6.103790 5.186197 3.740437 1.750372 22 H 2.540357 4.749768 5.741238 3.467746 2.328022 23 H 3.740333 5.186695 6.103839 4.419995 2.907853 21 22 23 21 H 0.000000 22 H 2.908143 0.000000 23 H 2.316416 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): 1.2941439 0.9283660 0.6816684 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 838.2707952161 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000449 0.000001 0.000111 Rot= 1.000000 0.000000 -0.000134 -0.000001 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) = -605.720690853 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= 1.19D-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= 1.59D-02 4.83D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.35D-04 1.88D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.18D-06 2.45D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.36D-08 2.12D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.44D-10 1.00D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.32D-13 7.70D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.16D-15 5.29D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-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 0.000223494 -0.000029203 0.000363233 2 6 0.001142344 -0.000011194 0.000457118 3 6 0.001137316 0.000012972 0.000456344 4 6 0.000217520 0.000029474 0.000362360 5 6 0.000017840 -0.000024323 0.000697424 6 6 -0.000456941 0.000037203 -0.000147474 7 8 -0.001956773 -0.000000200 -0.003220342 8 6 -0.000460404 -0.000040492 -0.000144667 9 6 0.000017322 0.000016045 0.000701203 10 6 -0.000055730 -0.000014787 -0.000372127 11 6 -0.000055431 0.000023669 -0.000363239 12 1 0.000022195 -0.000002449 0.000031573 13 1 0.000166762 0.000013484 0.000020234 14 1 0.000165937 -0.000013050 0.000020349 15 1 0.000020900 0.000002490 0.000031433 16 1 0.000011912 -0.000018356 0.000052074 17 8 -0.000039814 0.000035638 0.000602977 18 8 -0.000057683 -0.000036380 0.000602930 19 1 0.000011714 0.000017266 0.000052477 20 1 -0.000051567 0.000002614 -0.000028718 21 1 0.000014786 0.000001573 -0.000074804 22 1 -0.000050326 -0.000000783 -0.000027914 23 1 0.000014627 -0.000001212 -0.000072443 ------------------------------------------------------------------- Cartesian Forces: Max 0.003220342 RMS 0.000539990 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 = 0.009621487 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 = 0.27557 NET REACTION COORDINATE UP TO THIS POINT = 6.04933 # 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 1.117470 -1.292135 0.075027 2 6 0 0.954800 -0.659012 1.441194 3 6 0 0.954160 0.660380 1.441156 4 6 0 1.116060 1.293578 0.074933 5 6 0 -0.036955 0.767502 -0.820640 6 6 0 -1.365986 1.149325 -0.196393 7 8 0 -2.044324 -0.001331 0.155465 8 6 0 -1.364538 -1.151006 -0.196741 9 6 0 -0.035968 -0.767336 -0.820755 10 6 0 2.445150 -0.778825 -0.540784 11 6 0 2.444183 0.781595 -0.541090 12 1 0 1.085956 -2.370772 0.113013 13 1 0 0.847732 -1.260641 2.320744 14 1 0 0.846506 1.261957 2.320670 15 1 0 1.083463 2.372185 0.112852 16 1 0 0.031370 1.195721 -1.811117 17 8 0 -1.806186 2.234935 0.009703 18 8 0 -1.803295 -2.237260 0.009047 19 1 0 0.033111 -1.195347 -1.811267 20 1 0 2.550222 -1.162772 -1.549101 21 1 0 3.272104 -1.156251 0.045456 22 1 0 2.548439 1.165267 -1.549598 23 1 0 3.270879 1.160274 0.044702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514503 0.000000 3 C 2.388576 1.319392 0.000000 4 C 2.585713 2.388573 1.514502 0.000000 5 C 2.525276 2.852089 2.471741 1.551854 0.000000 6 C 3.493129 3.367168 2.881617 2.500996 1.517168 7 O 3.416078 3.328722 3.328930 3.416329 2.360808 8 C 2.500828 2.881704 3.367519 3.493303 2.415036 9 C 1.551856 2.471795 2.852187 2.525232 1.534838 10 C 1.550949 2.482687 2.867480 2.537802 2.937735 11 C 2.537739 2.867588 2.482773 1.550975 2.496876 12 H 1.079766 2.170573 3.311980 3.664671 3.461416 13 H 2.262079 1.070995 2.115497 3.411701 3.842438 14 H 3.411703 2.115496 1.070995 2.262077 3.300427 15 H 3.664673 3.311978 2.170573 1.079766 2.168352 16 H 3.305538 3.856201 3.422778 2.177915 1.081243 17 O 4.581730 4.248192 3.485368 3.070819 2.443973 18 O 3.070583 3.485541 4.248624 4.581898 3.582866 19 H 2.177913 3.422816 3.856204 3.305341 2.199779 20 H 2.169632 3.426516 3.848757 3.275357 3.309093 21 H 2.159116 2.750496 3.258985 3.263595 3.924387 22 H 3.275042 3.848703 3.426550 2.169625 2.715485 23 H 3.263801 3.259481 2.750848 2.159150 3.441635 6 7 8 9 10 6 C 0.000000 7 O 1.381288 0.000000 8 C 2.300332 1.381272 0.000000 9 C 2.415029 2.360776 1.517134 0.000000 10 C 4.284988 4.609190 3.843254 2.496891 0.000000 11 C 3.843362 4.609215 4.284843 2.937439 1.560420 12 H 4.301027 3.926157 2.754759 2.168327 2.192978 13 H 4.128495 3.826001 3.353191 3.300499 3.312436 14 H 3.353121 3.826344 4.128979 3.842570 3.861136 15 H 2.755145 3.926633 4.301329 3.461408 3.494324 16 H 2.135905 3.099820 3.172050 2.199760 3.367330 17 O 1.189453 2.253628 3.420858 3.582871 5.240194 18 O 3.420877 2.253644 1.189455 2.443909 4.525332 19 H 3.172188 3.099911 2.135904 1.081240 2.757816 20 H 4.744712 5.036303 4.141782 2.715738 1.084048 21 H 5.185176 5.441539 4.642966 3.441644 1.081656 22 H 4.141756 5.036037 4.744126 3.308372 2.192685 23 H 4.643142 5.441781 5.185307 3.924275 2.187402 11 12 13 14 15 11 C 0.000000 12 H 3.494288 0.000000 13 H 3.861280 2.482583 0.000000 14 H 3.312551 4.257676 2.522598 0.000000 15 H 2.192984 4.742958 4.257674 2.482582 0.000000 16 H 2.757922 4.187398 4.875699 4.211947 2.488499 17 O 4.525617 5.439457 4.960165 3.650210 2.894745 18 O 5.239962 2.894202 3.650434 4.960803 5.439773 19 H 3.366737 2.488566 4.212053 4.875742 4.187214 20 H 2.192691 2.523086 4.228919 4.874124 4.172456 21 H 2.187404 2.501773 3.326472 4.111915 4.152656 22 H 1.084048 4.172134 4.874114 4.229054 2.523202 23 H 1.081655 4.152932 4.112523 3.326853 2.501632 16 17 18 19 20 16 H 0.000000 17 O 2.787824 0.000000 18 O 4.297016 4.472195 0.000000 19 H 2.391069 4.297182 2.787743 0.000000 20 H 3.460601 5.740433 4.747152 2.530936 0.000000 21 H 4.413728 6.106590 5.189371 3.733634 1.750363 22 H 2.530802 4.747459 5.739699 3.459457 2.328040 23 H 3.733597 5.189673 6.106697 4.413243 2.907937 21 22 23 21 H 0.000000 22 H 2.908149 0.000000 23 H 2.316525 1.750354 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2935745 0.9250037 0.6798211 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 837.6631977181 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000406 0.000001 0.000087 Rot= 1.000000 0.000000 -0.000135 -0.000001 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) = -605.720976080 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= 1.19D-01 4.88D-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= 1.59D-02 4.80D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.35D-04 1.88D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.17D-06 2.45D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.35D-08 2.13D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.43D-10 9.71D-07. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.23D-13 7.94D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.09D-15 5.30D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 0.000161146 -0.000020282 0.000270700 2 6 0.000795828 -0.000007461 0.000330081 3 6 0.000792160 0.000008285 0.000329647 4 6 0.000156820 0.000020277 0.000270357 5 6 0.000012365 -0.000020930 0.000502015 6 6 -0.000339115 0.000024127 -0.000104078 7 8 -0.001309990 0.000000049 -0.002437066 8 6 -0.000341413 -0.000026064 -0.000101967 9 6 0.000011972 0.000015467 0.000504637 10 6 -0.000055473 -0.000013308 -0.000280496 11 6 -0.000055464 0.000019210 -0.000274393 12 1 0.000016171 -0.000001662 0.000023353 13 1 0.000113259 0.000010440 0.000011464 14 1 0.000112655 -0.000010136 0.000011622 15 1 0.000015275 0.000001687 0.000023321 16 1 0.000008013 -0.000013282 0.000038475 17 8 -0.000010101 -0.000026283 0.000497343 18 8 -0.000022055 0.000025704 0.000497849 19 1 0.000007847 0.000012538 0.000038726 20 1 -0.000041451 0.000003148 -0.000016936 21 1 0.000006033 0.000002258 -0.000059906 22 1 -0.000040601 -0.000001855 -0.000016576 23 1 0.000006119 -0.000001926 -0.000058172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002437066 RMS 0.000395505 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 = 0.000000091 at pt 37 Maximum DWI gradient std dev = 0.012725880 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 = 0.27561 NET REACTION COORDINATE UP TO THIS POINT = 6.32495 # 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 1.119599 -1.292433 0.078616 2 6 0 0.965535 -0.659037 1.445556 3 6 0 0.964847 0.660412 1.445514 4 6 0 1.118134 1.293878 0.078521 5 6 0 -0.036458 0.767464 -0.813915 6 6 0 -1.369593 1.149598 -0.198352 7 8 0 -2.059258 -0.001332 0.130443 8 6 0 -1.368176 -1.151309 -0.198668 9 6 0 -0.035476 -0.767371 -0.813998 10 6 0 2.444266 -0.778915 -0.544659 11 6 0 2.443303 0.781769 -0.544884 12 1 0 1.088465 -2.371068 0.116930 13 1 0 0.865918 -1.260632 2.326008 14 1 0 0.864597 1.261960 2.325926 15 1 0 1.085832 2.372481 0.116760 16 1 0 0.033562 1.193592 -1.805388 17 8 0 -1.806440 2.235073 0.015414 18 8 0 -1.803663 -2.237397 0.014768 19 1 0 0.035276 -1.193326 -1.805490 20 1 0 2.543486 -1.162674 -1.553647 21 1 0 3.274703 -1.156295 0.036631 22 1 0 2.541823 1.165353 -1.554007 23 1 0 3.273412 1.160340 0.036097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514414 0.000000 3 C 2.388716 1.319449 0.000000 4 C 2.586311 2.388712 1.514413 0.000000 5 C 2.525125 2.853787 2.473680 1.551334 0.000000 6 C 3.498043 3.380298 2.896758 2.507242 1.517298 7 O 3.431437 3.363253 3.363410 3.431630 2.361055 8 C 2.507155 2.896897 3.380631 3.498215 2.415304 9 C 1.551337 2.473730 2.853875 2.525104 1.534835 10 C 1.551424 2.482332 2.867252 2.538395 2.935606 11 C 2.538357 2.867327 2.482387 1.551438 2.494353 12 H 1.079764 2.170578 3.312143 3.665267 3.461547 13 H 2.261887 1.070998 2.115530 3.411793 3.845331 14 H 3.411796 2.115530 1.070997 2.261887 3.303791 15 H 3.665268 3.312139 2.170577 1.079764 2.168357 16 H 3.302918 3.856092 3.423440 2.176113 1.081437 17 O 4.583557 4.255000 3.493533 3.072941 2.444279 18 O 3.072864 3.493828 4.255464 4.583760 3.583143 19 H 2.176105 3.423470 3.856096 3.302765 2.198423 20 H 2.169925 3.426193 3.848469 3.275706 3.305866 21 H 2.159808 2.750380 3.258959 3.264336 3.922763 22 H 3.275499 3.848436 3.426215 2.169920 2.711749 23 H 3.264478 3.259294 2.750611 2.159828 3.439784 6 7 8 9 10 6 C 0.000000 7 O 1.381442 0.000000 8 C 2.300908 1.381433 0.000000 9 C 2.415297 2.361033 1.517276 0.000000 10 C 4.287729 4.619754 3.846180 2.494353 0.000000 11 C 3.846240 4.619780 4.287659 2.935405 1.560684 12 H 4.305409 3.940050 2.760887 2.168344 2.193364 13 H 4.144769 3.868203 3.372997 3.303854 3.311187 14 H 3.372864 3.868461 4.145205 3.845444 3.860153 15 H 2.761133 3.940402 4.305664 3.461547 3.494870 16 H 2.133857 3.091146 3.169382 2.198408 3.360316 17 O 1.189448 2.253587 3.421329 3.583142 5.240831 18 O 3.421340 2.253596 1.189449 2.444240 4.526039 19 H 3.169518 3.091240 2.133851 1.081435 2.750393 20 H 4.742955 5.036878 4.139710 2.711899 1.084054 21 H 5.190554 5.458378 4.648840 3.439785 1.081637 22 H 4.139713 5.036713 4.742569 3.305376 2.192825 23 H 4.648934 5.458549 5.190682 3.922687 2.187572 11 12 13 14 15 11 C 0.000000 12 H 3.494848 0.000000 13 H 3.860254 2.482462 0.000000 14 H 3.311260 4.257778 2.522593 0.000000 15 H 2.193368 4.743549 4.257775 2.482461 0.000000 16 H 2.750513 4.185084 4.876932 4.214624 2.488314 17 O 4.526184 5.441261 4.969939 3.663312 2.897308 18 O 5.240733 2.897017 3.663681 4.970570 5.441558 19 H 3.359868 2.488370 4.214709 4.876967 4.184936 20 H 2.192829 2.523515 4.227949 4.873255 4.172809 21 H 2.187573 2.502351 3.324813 4.110649 4.153292 22 H 1.084054 4.172596 4.873251 4.228037 2.523594 23 H 1.081636 4.153477 4.111061 3.325061 2.502259 16 17 18 19 20 16 H 0.000000 17 O 2.790271 0.000000 18 O 4.296516 4.472471 0.000000 19 H 2.386919 4.296689 2.790183 0.000000 20 H 3.451824 5.738336 4.744751 2.521008 0.000000 21 H 4.406813 6.108997 5.192212 3.726750 1.750344 22 H 2.520985 4.744974 5.737857 3.450998 2.328028 23 H 3.726769 5.192339 6.109154 4.406440 2.908002 21 22 23 21 H 0.000000 22 H 2.908143 0.000000 23 H 2.316635 1.750337 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): 1.2931139 0.9218156 0.6781276 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 837.0992835403 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000376 0.000001 0.000075 Rot= 1.000000 0.000000 -0.000131 -0.000001 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) = -605.721173653 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= 1.19D-01 4.81D-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= 1.59D-02 4.76D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.35D-04 1.89D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.16D-06 2.45D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.34D-08 2.12D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.42D-10 9.44D-07. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.17D-13 8.19D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.04D-15 5.30D-09. 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 0.000099588 -0.000012100 0.000170639 2 6 0.000489574 -0.000005513 0.000203135 3 6 0.000487377 0.000005557 0.000203042 4 6 0.000096939 0.000011931 0.000170794 5 6 -0.000001797 -0.000019111 0.000313093 6 6 -0.000240473 0.000017110 -0.000057134 7 8 -0.000737478 0.000000151 -0.001643954 8 6 -0.000241750 -0.000017975 -0.000055712 9 6 -0.000002105 0.000016139 0.000314568 10 6 -0.000038416 -0.000011048 -0.000174498 11 6 -0.000038537 0.000014410 -0.000170870 12 1 0.000010154 -0.000000953 0.000014332 13 1 0.000068559 0.000008800 0.000001240 14 1 0.000068198 -0.000008619 0.000001428 15 1 0.000009627 0.000000964 0.000014390 16 1 0.000002889 -0.000008500 0.000024975 17 8 0.000013052 -0.000070526 0.000367582 18 8 0.000006398 0.000070134 0.000368659 19 1 0.000002759 0.000008073 0.000025085 20 1 -0.000026711 0.000003019 -0.000005941 21 1 -0.000000935 0.000002457 -0.000040039 22 1 -0.000026212 -0.000002216 -0.000005896 23 1 -0.000000699 -0.000002185 -0.000038918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001643954 RMS 0.000257220 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 = 0.019187141 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 = 0.27561 NET REACTION COORDINATE UP TO THIS POINT = 6.60056 # 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 1.121575 -1.292723 0.081958 2 6 0 0.975585 -0.659065 1.449583 3 6 0 0.974852 0.660432 1.449544 4 6 0 1.120061 1.294165 0.081872 5 6 0 -0.035975 0.767452 -0.807626 6 6 0 -1.372999 1.149785 -0.200386 7 8 0 -2.073601 -0.001330 0.104608 8 6 0 -1.371605 -1.151518 -0.200668 9 6 0 -0.034998 -0.767418 -0.807682 10 6 0 2.443370 -0.779004 -0.548304 11 6 0 2.442408 0.781932 -0.548453 12 1 0 1.090805 -2.371354 0.120597 13 1 0 0.882850 -1.260636 2.330805 14 1 0 0.881445 1.261953 2.330729 15 1 0 1.088049 2.372762 0.120442 16 1 0 0.035660 1.191547 -1.800064 17 8 0 -1.806422 2.234849 0.022186 18 8 0 -1.803734 -2.237168 0.021568 19 1 0 0.037341 -1.191365 -1.800130 20 1 0 2.537097 -1.162580 -1.557891 21 1 0 3.277054 -1.156334 0.028313 22 1 0 2.535531 1.165428 -1.558126 23 1 0 3.275706 1.160398 0.027976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514342 0.000000 3 C 2.388856 1.319496 0.000000 4 C 2.586888 2.388851 1.514341 0.000000 5 C 2.524995 2.855380 2.475488 1.550823 0.000000 6 C 3.502636 3.392666 2.911038 2.513138 1.517416 7 O 3.446353 3.396926 3.397035 3.446491 2.361168 8 C 2.513118 2.911209 3.392967 3.502798 2.415523 9 C 1.550827 2.475533 2.855455 2.524993 1.534870 10 C 1.551863 2.482000 2.867039 2.538956 2.933585 11 C 2.538939 2.867087 2.482030 1.551868 2.491939 12 H 1.079762 2.170579 3.312291 3.665841 3.461696 13 H 2.261710 1.071000 2.115558 3.411887 3.848003 14 H 3.411891 2.115559 1.070999 2.261710 3.306880 15 H 3.665841 3.312286 2.170576 1.079761 2.168354 16 H 3.300426 3.855959 3.424050 2.174429 1.081629 17 O 4.584812 4.260488 3.500233 3.074533 2.444653 18 O 3.074582 3.500607 4.260955 4.585033 3.583333 19 H 2.174418 3.424073 3.855964 3.300314 2.197135 20 H 2.170194 3.425893 3.848200 3.276036 3.302820 21 H 2.160456 2.750280 3.258936 3.265032 3.921212 22 H 3.275920 3.848184 3.425904 2.170190 2.708188 23 H 3.265119 3.259136 2.750409 2.160464 3.438004 6 7 8 9 10 6 C 0.000000 7 O 1.381641 0.000000 8 C 2.301303 1.381637 0.000000 9 C 2.415517 2.361157 1.517405 0.000000 10 C 4.290215 4.629696 3.848851 2.491931 0.000000 11 C 3.848870 4.629722 4.290208 2.933467 1.560936 12 H 4.309499 3.953572 2.766709 2.168352 2.193728 13 H 4.160038 3.909272 3.391582 3.306934 3.310054 14 H 3.391407 3.909449 4.160414 3.848095 3.859267 15 H 2.766832 3.953808 4.309706 3.461702 3.495389 16 H 2.131908 3.082160 3.166767 2.197124 3.353660 17 O 1.189436 2.253592 3.421434 3.583327 5.241135 18 O 3.421439 2.253596 1.189437 2.444637 4.526465 19 H 3.166894 3.082253 2.131900 1.081627 2.743371 20 H 4.741171 5.036957 4.137647 2.708254 1.084058 21 H 5.195525 5.474427 4.654298 3.437998 1.081617 22 H 4.137670 5.036875 4.740954 3.302526 2.192955 23 H 4.654323 5.474539 5.195646 3.921169 2.187730 11 12 13 14 15 11 C 0.000000 12 H 3.495379 0.000000 13 H 3.859330 2.482329 0.000000 14 H 3.310093 4.257867 2.522589 0.000000 15 H 2.193730 4.744118 4.257862 2.482327 0.000000 16 H 2.743492 4.182886 4.878013 4.217079 2.488200 17 O 4.526495 5.442492 4.977984 3.674306 2.899420 18 O 5.241146 2.899339 3.674768 4.978580 5.442761 19 H 3.353348 2.488244 4.217144 4.878040 4.182773 20 H 2.192956 2.523929 4.227067 4.872464 4.173151 21 H 2.187731 2.502893 3.323335 4.109522 4.153884 22 H 1.084058 4.173030 4.872466 4.227116 2.523976 23 H 1.081616 4.153992 4.109768 3.323473 2.502843 16 17 18 19 20 16 H 0.000000 17 O 2.793268 0.000000 18 O 4.296254 4.472018 0.000000 19 H 2.382912 4.296422 2.793178 0.000000 20 H 3.443508 5.736317 4.742598 2.511631 0.000000 21 H 4.400243 6.110801 5.194483 3.720238 1.750320 22 H 2.511687 4.742743 5.736054 3.442963 2.328008 23 H 3.720296 5.194469 6.110991 4.399974 2.908048 21 22 23 21 H 0.000000 22 H 2.908131 0.000000 23 H 2.316733 1.750316 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): 1.2928207 0.9188272 0.6765969 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 836.5830421226 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000347 0.000001 0.000066 Rot= 1.000000 -0.000001 -0.000122 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) = -605.721287222 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= 1.19D-01 4.73D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.59D-02 4.72D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.36D-04 1.91D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.16D-06 2.46D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.33D-08 2.11D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.41D-10 9.20D-07. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.13D-13 8.44D-08. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 4.00D-15 5.28D-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 0.000043201 -0.000004662 0.000076275 2 6 0.000212904 -0.000004006 0.000086882 3 6 0.000211994 0.000003456 0.000087050 4 6 0.000042039 0.000004397 0.000076783 5 6 -0.000015870 -0.000017848 0.000138971 6 6 -0.000154820 0.000018428 -0.000007794 7 8 -0.000222874 0.000000117 -0.000842488 8 6 -0.000155274 -0.000018549 -0.000006961 9 6 -0.000016074 0.000016917 0.000139470 10 6 -0.000016441 -0.000007908 -0.000073734 11 6 -0.000016600 0.000009185 -0.000072110 12 1 0.000004654 -0.000000322 0.000005779 13 1 0.000029049 0.000007442 -0.000007845 14 1 0.000028900 -0.000007371 -0.000007652 15 1 0.000004445 0.000000321 0.000005895 16 1 -0.000002028 -0.000004027 0.000012392 17 8 0.000030661 -0.000102820 0.000204526 18 8 0.000028456 0.000102808 0.000205990 19 1 -0.000002118 0.000003866 0.000012385 20 1 -0.000011707 0.000002493 0.000002735 21 1 -0.000005653 0.000002226 -0.000019862 22 1 -0.000011490 -0.000002105 0.000002590 23 1 -0.000005354 -0.000002037 -0.000019276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842488 RMS 0.000125744 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 = 0.037311102 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 = 0.27553 NET REACTION COORDINATE UP TO THIS POINT = 6.87608 # 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. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346691 -1.364637 0.318878 2 6 0 0.896877 -0.702444 1.420084 3 6 0 0.896457 0.703531 1.420006 4 6 0 1.345313 1.365831 0.318425 5 6 0 -0.280525 0.679747 -1.109650 6 6 0 -1.379416 1.145711 -0.233065 7 8 0 -1.924683 -0.001241 0.341659 8 6 0 -1.377448 -1.147073 -0.233628 9 6 0 -0.279719 -0.678796 -1.110256 10 6 0 2.456567 -0.779236 -0.533769 11 6 0 2.455298 0.781208 -0.534698 12 1 0 1.178713 -2.421948 0.233221 13 1 0 0.341187 -1.225833 2.173159 14 1 0 0.340750 1.226710 2.173213 15 1 0 1.177017 2.423123 0.233007 16 1 0 0.146900 1.327883 -1.838495 17 8 0 -1.791144 2.238866 0.001755 18 8 0 -1.787103 -2.241039 0.001113 19 1 0 0.149420 -1.326140 -1.838713 20 1 0 2.414480 -1.169298 -1.541904 21 1 0 3.391088 -1.125866 -0.104753 22 1 0 2.411527 1.169940 -1.543271 23 1 0 3.389737 1.129855 -0.107164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361428 0.000000 3 C 2.385899 1.405975 0.000000 4 C 2.730468 2.385898 1.361467 0.000000 5 C 2.977924 3.113886 2.790164 2.270123 0.000000 6 C 3.746751 3.366020 2.847413 2.788680 1.480907 7 O 3.544185 3.100949 3.101349 3.544333 2.296367 8 C 2.788104 2.846931 3.365990 3.746048 2.303894 9 C 2.271125 2.790620 3.113912 2.976971 1.358544 10 C 1.517078 2.501214 2.906850 2.561725 3.154670 11 C 2.561689 2.907072 2.501377 1.517126 2.797426 12 H 1.073993 2.108263 3.355108 3.792399 3.681466 13 H 2.113922 1.072311 2.144298 3.341411 3.846375 14 H 3.341490 2.144322 1.072309 2.113939 3.385608 15 H 3.792531 3.355116 2.108240 1.074005 2.639416 16 H 3.652864 3.911909 3.401393 2.467780 1.064887 17 O 4.788716 4.229470 3.404686 3.271059 2.438861 18 O 3.269513 3.403601 4.229095 4.787716 3.469087 19 H 2.467820 3.401095 3.911122 3.651043 2.177147 20 H 2.154261 3.360721 3.819004 3.321268 3.296796 21 H 2.101436 2.953895 3.448879 3.251588 4.213169 22 H 3.320475 3.818567 3.360652 2.154321 2.770462 23 H 3.252390 3.450240 2.954732 2.101542 3.831239 6 7 8 9 10 6 C 0.000000 7 O 1.393960 0.000000 8 C 2.292785 1.394042 0.000000 9 C 2.303828 2.296311 1.480800 0.000000 10 C 4.302396 4.535086 3.863296 2.798158 0.000000 11 C 3.863790 4.534806 4.301030 3.153284 1.560445 12 H 4.414707 3.937340 2.894341 2.640177 2.218037 13 H 3.791386 3.160408 2.958468 3.386088 3.464353 14 H 2.959004 3.161430 3.792088 3.846700 3.978473 15 H 2.895574 3.938260 4.414673 3.680807 3.532747 16 H 2.222663 3.288023 3.320337 2.176946 3.387746 17 O 1.191490 2.269680 3.419230 3.468966 5.238203 18 O 3.419228 2.269712 1.191504 2.438842 4.520144 19 H 3.320466 3.288052 2.222541 1.064831 2.706457 20 H 4.633138 4.872422 4.011333 2.772295 1.081784 21 H 5.285284 5.451741 4.770324 3.832197 1.085143 22 H 4.011044 4.871072 4.630339 3.293650 2.195543 23 H 4.770840 5.451961 5.284548 4.212164 2.167355 11 12 13 14 15 11 C 0.000000 12 H 3.532645 0.000000 13 H 3.978715 2.428066 0.000000 14 H 3.464472 4.216451 2.452543 0.000000 15 H 2.217940 4.845072 4.216359 2.427992 0.000000 16 H 2.706925 4.406572 4.759473 4.017663 2.559651 17 O 4.521594 5.531439 4.611504 3.206971 2.982852 18 O 5.236319 2.980380 3.205939 4.612055 5.531201 19 H 3.385033 2.559911 4.017705 4.759118 4.405106 20 H 2.195588 2.499464 4.254814 4.882960 4.193700 21 H 2.167368 2.586244 3.807988 4.475298 4.196608 22 H 1.081780 4.192542 4.882406 4.254831 2.499930 23 H 1.085134 4.197594 4.476918 3.808650 2.585418 16 17 18 19 20 16 H 0.000000 17 O 2.823548 0.000000 18 O 4.456649 4.479907 0.000000 19 H 2.654024 4.456723 2.823494 0.000000 20 H 3.386118 5.629008 4.602481 2.289801 0.000000 21 H 4.421707 6.179667 5.297969 3.681730 1.738118 22 H 2.289244 4.603493 5.625690 3.381543 2.339240 23 H 3.681401 5.299367 6.178537 4.419257 2.880228 21 22 23 21 H 0.000000 22 H 2.880902 0.000000 23 H 2.255723 1.738075 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): 1.2338653 0.8923610 0.6712799 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 824.0034610740 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.89D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= -0.007035 -0.000012 -0.004528 Rot= 0.999999 0.000002 0.001622 0.000006 Ang= 0.19 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) = -605.610889708 A.U. after 17 cycles NFock= 17 Conv=0.43D-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= 1.23D-01 8.84D-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= 1.93D-02 4.61D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.73D-04 2.78D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.66D-06 2.50D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.76D-08 2.15D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.78D-10 2.28D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.71D-12 1.71D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 8.06D-15 9.43D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004280220 -0.001815707 0.003844410 2 6 0.000010114 -0.001155712 -0.000223737 3 6 0.000011271 0.001149158 -0.000239052 4 6 0.004316364 0.001866070 0.003854888 5 6 -0.004026718 -0.000555866 -0.004472525 6 6 -0.000582644 -0.000260093 -0.000105968 7 8 -0.000212931 -0.000008516 0.000734861 8 6 -0.000613798 0.000264364 -0.000081830 9 6 -0.003950957 0.000493771 -0.004351980 10 6 -0.000070230 -0.000097863 0.000270361 11 6 -0.000066910 0.000087988 0.000264627 12 1 0.000242375 -0.000079870 0.000223858 13 1 -0.000221686 0.000015613 -0.000225440 14 1 -0.000225658 -0.000016408 -0.000225314 15 1 0.000232982 0.000076359 0.000214028 16 1 0.000092424 -0.000218490 0.000469377 17 8 0.000463367 -0.000127536 0.000054715 18 8 0.000453121 0.000139187 0.000031651 19 1 0.000065949 0.000233355 0.000394831 20 1 -0.000206185 -0.000011599 0.000040037 21 1 0.000109987 0.000049918 -0.000261020 22 1 -0.000209632 0.000023408 0.000040900 23 1 0.000109172 -0.000051533 -0.000251677 ------------------------------------------------------------------- Cartesian Forces: Max 0.004472525 RMS 0.001477887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014256 at pt 13 Maximum DWI gradient std dev = 0.052560778 at pt 16 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27560 NET REACTION COORDINATE UP TO THIS POINT = 0.27560 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.360576 -1.370020 0.332603 2 6 0 0.897286 -0.706806 1.418447 3 6 0 0.896848 0.707926 1.418349 4 6 0 1.359299 1.371306 0.332219 5 6 0 -0.294367 0.675219 -1.123413 6 6 0 -1.381294 1.144983 -0.233626 7 8 0 -1.925159 -0.001255 0.343402 8 6 0 -1.379375 -1.146358 -0.234147 9 6 0 -0.293415 -0.674411 -1.123885 10 6 0 2.456487 -0.779420 -0.533122 11 6 0 2.455250 0.781421 -0.534015 12 1 0 1.187994 -2.426081 0.241374 13 1 0 0.331388 -1.226204 2.166666 14 1 0 0.330858 1.227086 2.166666 15 1 0 1.186169 2.427290 0.241057 16 1 0 0.155021 1.329377 -1.832240 17 8 0 -1.790121 2.238695 0.002031 18 8 0 -1.786150 -2.240872 0.001343 19 1 0 0.157093 -1.327442 -1.833005 20 1 0 2.406992 -1.169417 -1.541074 21 1 0 3.396038 -1.124621 -0.113727 22 1 0 2.404104 1.170215 -1.542350 23 1 0 3.394704 1.128560 -0.116019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354086 0.000000 3 C 2.389926 1.414732 0.000000 4 C 2.741327 2.389958 1.354110 0.000000 5 C 3.006962 3.129070 2.807243 2.310414 0.000000 6 C 3.763471 3.369035 2.847801 2.807536 1.481152 7 O 3.559451 3.101568 3.101962 3.559735 2.295353 8 C 2.806878 2.847360 3.369021 3.762943 2.299169 9 C 2.311042 2.807538 3.128983 3.006104 1.349630 10 C 1.516348 2.499001 2.907389 2.564812 3.167272 11 C 2.564769 2.907608 2.499149 1.516388 2.814082 12 H 1.073951 2.103786 3.360362 3.802334 3.698391 13 H 2.108008 1.072308 2.149553 3.341984 3.851181 14 H 3.342015 2.149561 1.072311 2.108006 3.394124 15 H 3.802415 3.360396 2.103791 1.073958 2.668991 16 H 3.664240 3.906913 3.391583 2.477282 1.064100 17 O 4.801979 4.231356 3.401325 3.283327 2.438927 18 O 3.281768 3.400349 4.231051 4.801163 3.463247 19 H 2.477911 3.391905 3.906566 3.662886 2.172093 20 H 2.155434 3.354398 3.816167 3.325982 3.297645 21 H 2.098222 2.960724 3.457085 3.252202 4.228235 22 H 3.325237 3.815761 3.354292 2.155473 2.775297 23 H 3.252975 3.458360 2.961504 2.098265 3.850923 6 7 8 9 10 6 C 0.000000 7 O 1.393776 0.000000 8 C 2.291342 1.393809 0.000000 9 C 2.299182 2.295356 1.481106 0.000000 10 C 4.303672 4.535709 3.864954 2.814603 0.000000 11 C 3.865421 4.535463 4.302394 3.165841 1.560842 12 H 4.424857 3.947393 2.907781 2.669616 2.218200 13 H 3.783809 3.149095 2.949065 3.394492 3.464754 14 H 2.949509 3.150036 3.784446 3.851380 3.979098 15 H 2.908866 3.948248 4.424793 3.697672 3.534975 16 H 2.224823 3.291071 3.322279 2.172102 3.381047 17 O 1.191167 2.269834 3.418052 3.463236 5.237279 18 O 3.418060 2.269849 1.191169 2.438892 4.519011 19 H 3.322279 3.291093 2.224831 1.064077 2.697635 20 H 4.627849 4.866558 4.005642 2.776919 1.081903 21 H 5.290404 5.457660 4.776980 3.851645 1.085270 22 H 4.005326 4.865277 4.625216 3.294597 2.195988 23 H 4.777475 5.457884 5.289711 4.227141 2.166706 11 12 13 14 15 11 C 0.000000 12 H 3.534860 0.000000 13 H 3.979325 2.424917 0.000000 14 H 3.464872 4.217470 2.453290 0.000000 15 H 2.218150 4.853371 4.217420 2.424874 0.000000 16 H 2.697535 4.412524 4.749037 4.004077 2.562663 17 O 4.520417 5.539548 4.603474 3.194925 2.991822 18 O 5.235488 2.989556 3.194079 4.604029 5.539303 19 H 3.378787 2.563750 4.004747 4.749018 4.411206 20 H 2.195965 2.498456 4.249552 4.878616 4.195557 21 H 2.166730 2.587538 3.821333 4.486206 4.198269 22 H 1.081904 4.194514 4.878092 4.249516 2.498828 23 H 1.085266 4.199140 4.487702 3.821977 2.586857 16 17 18 19 20 16 H 0.000000 17 O 2.824003 0.000000 18 O 4.458346 4.479569 0.000000 19 H 2.656820 4.458289 2.824072 0.000000 20 H 3.376406 5.622469 4.594508 2.274256 0.000000 21 H 4.413567 6.182357 5.302294 3.672576 1.737105 22 H 2.273266 4.595464 5.619318 3.372214 2.339634 23 H 3.671688 5.303654 6.181270 4.411589 2.878724 21 22 23 21 H 0.000000 22 H 2.879439 0.000000 23 H 2.253182 1.737080 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): 1.2306858 0.8893341 0.6698862 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 823.1715090513 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000095 0.000003 -0.000011 Rot= 1.000000 -0.000001 0.000005 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) = -605.612238435 A.U. after 13 cycles NFock= 13 Conv=0.53D-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= 1.23D-01 8.44D-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= 1.93D-02 4.52D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.68D-04 2.72D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.59D-06 2.52D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.70D-08 2.13D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.76D-10 2.31D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.70D-12 1.73D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 7.96D-15 9.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.49D-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 0.007034542 -0.002846103 0.006501331 2 6 0.000038002 -0.001836908 -0.000503578 3 6 0.000035505 0.001847062 -0.000501324 4 6 0.007052231 0.002864267 0.006512714 5 6 -0.006718677 -0.001327876 -0.007009543 6 6 -0.001087920 -0.000343642 -0.000334508 7 8 -0.000317136 -0.000003614 0.001160896 8 6 -0.001089981 0.000335446 -0.000328618 9 6 -0.006715832 0.001317393 -0.006982383 10 6 0.000074590 -0.000135219 0.000429106 11 6 0.000084034 0.000145204 0.000442152 12 1 0.000454194 -0.000181806 0.000391395 13 1 -0.000362408 0.000001169 -0.000296033 14 1 -0.000362761 -0.000001137 -0.000296576 15 1 0.000454982 0.000181881 0.000391962 16 1 0.000130244 -0.000167362 0.000376296 17 8 0.000731789 -0.000105273 0.000199109 18 8 0.000706793 0.000101106 0.000186931 19 1 0.000138714 0.000154589 0.000367362 20 1 -0.000340958 -0.000012555 0.000064272 21 1 0.000199420 0.000076708 -0.000419009 22 1 -0.000340060 0.000014205 0.000066106 23 1 0.000200693 -0.000077537 -0.000418060 ------------------------------------------------------------------- Cartesian Forces: Max 0.007052231 RMS 0.002429391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007704 at pt 14 Maximum DWI gradient std dev = 0.027105150 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27554 NET REACTION COORDINATE UP TO THIS POINT = 0.55113 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374724 -1.375513 0.346057 2 6 0 0.897467 -0.710692 1.417184 3 6 0 0.897027 0.711827 1.417088 4 6 0 1.373476 1.376828 0.345689 5 6 0 -0.308250 0.671540 -1.137259 6 6 0 -1.383585 1.144324 -0.234477 7 8 0 -1.925635 -0.001260 0.345155 8 6 0 -1.381671 -1.145714 -0.234989 9 6 0 -0.307283 -0.670766 -1.137703 10 6 0 2.456799 -0.779638 -0.532274 11 6 0 2.455576 0.781654 -0.533146 12 1 0 1.199596 -2.430824 0.251059 13 1 0 0.322415 -1.226625 2.160809 14 1 0 0.321881 1.227514 2.160814 15 1 0 1.197777 2.432054 0.250744 16 1 0 0.160026 1.330224 -1.828501 17 8 0 -1.789069 2.238631 0.002441 18 8 0 -1.785128 -2.240813 0.001737 19 1 0 0.162125 -1.328329 -1.829245 20 1 0 2.398978 -1.169465 -1.539977 21 1 0 3.401673 -1.123361 -0.123444 22 1 0 2.396108 1.170296 -1.541213 23 1 0 3.400354 1.127285 -0.125713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347988 0.000000 3 C 2.394220 1.422519 0.000000 4 C 2.752342 2.394248 1.348008 0.000000 5 C 3.036947 3.144756 2.824713 2.350483 0.000000 6 C 3.780855 3.372279 2.848844 2.827019 1.481515 7 O 3.575044 3.102007 3.102411 3.575369 2.294808 8 C 2.826328 2.848401 3.372281 3.780376 2.295372 9 C 2.351034 2.824972 3.144660 3.036124 1.342306 10 C 1.515724 2.497329 2.908155 2.568025 3.180788 11 C 2.567997 2.908365 2.497471 1.515759 2.831221 12 H 1.073953 2.099996 3.365624 3.812795 3.718290 13 H 2.103056 1.072311 2.154274 3.343255 3.857203 14 H 3.343287 2.154281 1.072312 2.103051 3.403448 15 H 3.812868 3.365653 2.099998 1.073958 2.700755 16 H 3.677664 3.904309 3.385179 2.490329 1.063468 17 O 4.815568 4.232904 3.398156 3.295787 2.438753 18 O 3.294232 3.397216 4.232642 4.814812 3.458363 19 H 2.490896 3.385485 3.903972 3.676355 2.167850 20 H 2.156079 3.348105 3.813050 3.330316 3.298569 21 H 2.095838 2.968986 3.466180 3.253401 4.244174 22 H 3.329588 3.812630 3.347982 2.156115 2.779476 23 H 3.254189 3.467439 2.969762 2.095884 3.871004 6 7 8 9 10 6 C 0.000000 7 O 1.393612 0.000000 8 C 2.290039 1.393643 0.000000 9 C 2.295386 2.294814 1.481478 0.000000 10 C 4.305677 4.536681 3.867329 2.831704 0.000000 11 C 3.867802 4.536450 4.304429 3.179372 1.561293 12 H 4.437370 3.959634 2.924156 2.701323 2.218239 13 H 3.777464 3.138766 2.941140 3.403775 3.465268 14 H 2.941591 3.139718 3.778117 3.857400 3.979856 15 H 2.925256 3.960510 4.437332 3.717592 3.537402 16 H 2.226703 3.293571 3.323609 2.167843 3.377408 17 O 1.190822 2.270069 3.417037 3.458354 5.236722 18 O 3.417043 2.270083 1.190822 2.438728 4.518201 19 H 3.323630 3.293611 2.226726 1.063468 2.692345 20 H 4.622308 4.860113 3.999607 2.781074 1.082023 21 H 5.296548 5.464330 4.784696 3.871682 1.085392 22 H 3.999289 4.858846 4.619711 3.295551 2.196334 23 H 4.785206 5.464567 5.295869 4.243076 2.166090 11 12 13 14 15 11 C 0.000000 12 H 3.537298 0.000000 13 H 3.980070 2.422125 0.000000 14 H 3.465381 4.219121 2.454139 0.000000 15 H 2.218189 4.862878 4.219069 2.422082 0.000000 16 H 2.692290 4.421624 4.741144 3.993918 2.571812 17 O 4.519585 5.549571 4.596185 3.183872 3.003384 18 O 5.234976 3.001141 3.183066 4.596781 5.549362 19 H 3.375177 2.572840 3.994568 4.741142 4.420341 20 H 2.196310 2.497469 4.243960 4.873981 4.197679 21 H 2.166111 2.588214 3.835401 4.497729 4.199780 22 H 1.082025 4.196658 4.873438 4.243901 2.497827 23 H 1.085389 4.200646 4.499198 3.836046 2.587564 16 17 18 19 20 16 H 0.000000 17 O 2.824274 0.000000 18 O 4.459338 4.479446 0.000000 19 H 2.658554 4.459309 2.824344 0.000000 20 H 3.368174 5.615506 4.586001 2.261067 0.000000 21 H 4.408580 6.185680 5.307285 3.666939 1.736113 22 H 2.260127 4.586928 5.612405 3.364040 2.339763 23 H 3.666116 5.308637 6.184622 4.406608 2.877144 21 22 23 21 H 0.000000 22 H 2.877862 0.000000 23 H 2.250648 1.736088 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): 1.2272160 0.8860532 0.6683615 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 822.2394731884 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000106 0.000000 -0.000017 Rot= 1.000000 0.000000 -0.000010 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) = -605.614090284 A.U. after 12 cycles NFock= 12 Conv=0.87D-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= 1.23D-01 7.98D-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= 1.94D-02 4.39D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.64D-04 2.74D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.51D-06 2.50D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.61D-08 2.17D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.72D-10 2.33D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.66D-12 1.72D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 7.69D-15 9.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 470 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008659113 -0.003415054 0.007817906 2 6 -0.000035286 -0.001996447 -0.000456155 3 6 -0.000035522 0.002005405 -0.000454286 4 6 0.008675303 0.003432324 0.007827398 5 6 -0.008315760 -0.001407596 -0.008538835 6 6 -0.001561351 -0.000403011 -0.000636123 7 8 -0.000388216 -0.000004009 0.001458557 8 6 -0.001564185 0.000394734 -0.000629936 9 6 -0.008303812 0.001386895 -0.008522931 10 6 0.000372235 -0.000172838 0.000637754 11 6 0.000379879 0.000181417 0.000649177 12 1 0.000673047 -0.000258303 0.000550959 13 1 -0.000406504 -0.000009793 -0.000305674 14 1 -0.000406526 0.000010175 -0.000305355 15 1 0.000673248 0.000259403 0.000550965 16 1 0.000069415 -0.000116677 0.000246778 17 8 0.000891865 -0.000048183 0.000390196 18 8 0.000869626 0.000045112 0.000378252 19 1 0.000069322 0.000115714 0.000247885 20 1 -0.000435355 0.000000587 0.000089533 21 1 0.000276778 0.000081597 -0.000544373 22 1 -0.000434505 0.000000934 0.000091545 23 1 0.000277190 -0.000082386 -0.000543236 ------------------------------------------------------------------- Cartesian Forces: Max 0.008675303 RMS 0.002965607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005748 at pt 33 Maximum DWI gradient std dev = 0.015210395 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27556 NET REACTION COORDINATE UP TO THIS POINT = 0.82669 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388999 -1.380940 0.359142 2 6 0 0.897463 -0.714054 1.416316 3 6 0 0.897023 0.715203 1.416223 4 6 0 1.387776 1.382283 0.358788 5 6 0 -0.322218 0.668640 -1.151229 6 6 0 -1.386311 1.143701 -0.235699 7 8 0 -1.926106 -0.001264 0.346957 8 6 0 -1.384400 -1.145105 -0.236201 9 6 0 -0.321235 -0.667899 -1.151650 10 6 0 2.457602 -0.779870 -0.531188 11 6 0 2.456390 0.781900 -0.532042 12 1 0 1.213700 -2.436092 0.262373 13 1 0 0.314479 -1.227096 2.155756 14 1 0 0.313947 1.227993 2.155769 15 1 0 1.211884 2.437345 0.262057 16 1 0 0.162039 1.330842 -1.827175 17 8 0 -1.788004 2.238641 0.003031 18 8 0 -1.784088 -2.240826 0.002313 19 1 0 0.164145 -1.328964 -1.827903 20 1 0 2.390487 -1.169284 -1.538605 21 1 0 3.407993 -1.122284 -0.133900 22 1 0 2.387632 1.170140 -1.539802 23 1 0 3.406680 1.126195 -0.136149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343116 0.000000 3 C 2.398599 1.429257 0.000000 4 C 2.763223 2.398624 1.343132 0.000000 5 C 3.067616 3.160974 2.842627 2.390296 0.000000 6 C 3.798683 3.375801 2.850627 2.847085 1.481949 7 O 3.590762 3.102280 3.102694 3.591121 2.294731 8 C 2.846366 2.850179 3.375818 3.798244 2.292418 9 C 2.390779 2.842851 3.160869 3.066820 1.336539 10 C 1.515218 2.496224 2.909134 2.571281 3.195314 11 C 2.571266 2.909335 2.496360 1.515248 2.849015 12 H 1.073983 2.096904 3.370803 3.823556 3.741214 13 H 2.099068 1.072313 2.158424 3.345134 3.864629 14 H 3.345166 2.158432 1.072315 2.099061 3.413769 15 H 3.823623 3.370829 2.096904 1.073988 2.734806 16 H 3.693126 3.904188 3.382137 2.506693 1.062976 17 O 4.829237 4.234090 3.395195 3.308397 2.438391 18 O 3.306844 3.394283 4.233865 4.828531 3.454377 19 H 2.507217 3.382429 3.903856 3.691849 2.164454 20 H 2.156205 3.341842 3.809558 3.334069 3.299514 21 H 2.094356 2.978687 3.476235 3.255283 4.261084 22 H 3.333357 3.809124 3.341701 2.156237 2.783123 23 H 3.256082 3.477475 2.979455 2.094401 3.891584 6 7 8 9 10 6 C 0.000000 7 O 1.393489 0.000000 8 C 2.288806 1.393516 0.000000 9 C 2.292432 2.294740 1.481922 0.000000 10 C 4.308492 4.538089 3.870581 2.849464 0.000000 11 C 3.871056 4.537869 4.307266 3.193906 1.561770 12 H 4.452308 3.974156 2.943697 2.735324 2.218130 13 H 3.772589 3.129639 2.935025 3.414055 3.465928 14 H 2.935490 3.130608 3.773261 3.864826 3.980767 15 H 2.944808 3.975048 4.452291 3.740529 3.539989 16 H 2.228274 3.295710 3.324603 2.164452 3.377025 17 O 1.190481 2.270360 3.416118 3.454370 5.236599 18 O 3.416124 2.270371 1.190481 2.438374 4.517848 19 H 3.324620 3.295747 2.228298 1.062977 2.691268 20 H 4.616455 4.853100 3.993321 2.784701 1.082144 21 H 5.303810 5.471792 4.793539 3.892226 1.085508 22 H 3.992997 4.851843 4.613888 3.296515 2.196529 23 H 4.794056 5.472034 5.303137 4.259972 2.165615 11 12 13 14 15 11 C 0.000000 12 H 3.539893 0.000000 13 H 3.980969 2.419746 0.000000 14 H 3.466034 4.221377 2.455089 0.000000 15 H 2.218082 4.873437 4.221322 2.419704 0.000000 16 H 2.691237 4.434185 4.736035 3.987167 2.586777 17 O 4.519213 5.561530 4.589771 3.173939 3.017600 18 O 5.234889 3.015376 3.173161 4.590406 5.561349 19 H 3.374817 2.587770 3.987797 4.736044 4.432919 20 H 2.196503 2.496628 4.238096 4.869019 4.199911 21 H 2.165636 2.588058 3.850109 4.509934 4.201265 22 H 1.082145 4.198912 4.868455 4.238014 2.496976 23 H 1.085505 4.202126 4.511376 3.850746 2.587433 16 17 18 19 20 16 H 0.000000 17 O 2.824256 0.000000 18 O 4.459961 4.479469 0.000000 19 H 2.659807 4.459934 2.824322 0.000000 20 H 3.361529 5.608064 4.577085 2.250731 0.000000 21 H 4.406952 6.189745 5.312946 3.665367 1.735143 22 H 2.249816 4.577987 5.605003 3.357442 2.339425 23 H 3.664580 5.314287 6.188705 4.404983 2.875544 21 22 23 21 H 0.000000 22 H 2.876265 0.000000 23 H 2.248480 1.735118 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): 1.2235128 0.8824979 0.6667091 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 821.2093334869 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.87D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000121 0.000000 -0.000022 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) = -605.616206075 A.U. after 13 cycles NFock= 13 Conv=0.63D-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= 1.24D-01 7.54D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.94D-02 4.23D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.60D-04 2.75D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.43D-06 2.62D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.52D-08 2.14D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.68D-10 2.32D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.63D-12 1.70D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 7.44D-15 8.98D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 469 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009399699 -0.003560762 0.008294015 2 6 -0.000112074 -0.001881227 -0.000325117 3 6 -0.000111174 0.001889539 -0.000322966 4 6 0.009413591 0.003577407 0.008301248 5 6 -0.009086744 -0.001233716 -0.009241506 6 6 -0.001954390 -0.000402899 -0.000938933 7 8 -0.000403079 -0.000003873 0.001595261 8 6 -0.001956519 0.000394634 -0.000933425 9 6 -0.009076651 0.001214964 -0.009227478 10 6 0.000742505 -0.000189854 0.000827723 11 6 0.000749013 0.000197518 0.000838461 12 1 0.000857789 -0.000305956 0.000679504 13 1 -0.000387171 -0.000018231 -0.000274091 14 1 -0.000386970 0.000018627 -0.000273639 15 1 0.000858070 0.000307173 0.000679461 16 1 -0.000055676 -0.000081336 0.000080705 17 8 0.000952718 0.000024378 0.000591428 18 8 0.000932645 -0.000027013 0.000579812 19 1 -0.000055214 0.000080176 0.000081610 20 1 -0.000488811 0.000016960 0.000113571 21 1 0.000328161 0.000073959 -0.000621138 22 1 -0.000488066 -0.000015725 0.000115601 23 1 0.000328350 -0.000074740 -0.000620107 ------------------------------------------------------------------- Cartesian Forces: Max 0.009413591 RMS 0.003203328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004085 at pt 45 Maximum DWI gradient std dev = 0.010124717 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27557 NET REACTION COORDINATE UP TO THIS POINT = 1.10226 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403295 -1.386148 0.371866 2 6 0 0.897333 -0.716925 1.415767 3 6 0 0.896894 0.718086 1.415678 4 6 0 1.402092 1.387515 0.371521 5 6 0 -0.336252 0.666380 -1.165247 6 6 0 -1.389445 1.143135 -0.237290 7 8 0 -1.926554 -0.001269 0.348759 8 6 0 -1.387537 -1.144551 -0.237784 9 6 0 -0.335256 -0.665666 -1.165648 10 6 0 2.458932 -0.780099 -0.529868 11 6 0 2.457729 0.782139 -0.530707 12 1 0 1.230129 -2.441716 0.275223 13 1 0 0.307696 -1.227615 2.151558 14 1 0 0.307169 1.228518 2.151579 15 1 0 1.228318 2.442991 0.274905 16 1 0 0.161112 1.331294 -1.828317 17 8 0 -1.786958 2.238728 0.003813 18 8 0 -1.783063 -2.240916 0.003082 19 1 0 0.163227 -1.329432 -1.829029 20 1 0 2.381676 -1.168870 -1.536936 21 1 0 3.414863 -1.121470 -0.144880 22 1 0 2.378834 1.169746 -1.538097 23 1 0 3.413552 1.125368 -0.147113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339249 0.000000 3 C 2.402871 1.435011 0.000000 4 C 2.773664 2.402894 1.339263 0.000000 5 C 3.098647 3.177562 2.860856 2.429718 0.000000 6 C 3.816771 3.379611 2.853123 2.867586 1.482435 7 O 3.606427 3.102419 3.102844 3.606815 2.295000 8 C 2.866843 2.852670 3.379642 3.816365 2.290166 9 C 2.430144 2.861050 3.177453 3.097873 1.332046 10 C 1.514856 2.495612 2.910270 2.574483 3.210773 11 C 2.574478 2.910463 2.495742 1.514882 2.867469 12 H 1.074034 2.094397 3.375801 3.834300 3.766798 13 H 2.095895 1.072317 2.162042 3.347408 3.873381 14 H 3.347440 2.162050 1.072318 2.095887 3.425102 15 H 3.834361 3.375823 2.094398 1.074039 2.770968 16 H 3.710568 3.906571 3.382440 2.526356 1.062611 17 O 4.842820 4.234963 3.392459 3.321116 2.437935 18 O 3.319565 3.391571 4.234772 4.842156 3.451177 19 H 2.526841 3.382718 3.906242 3.709314 2.161794 20 H 2.155913 3.335564 3.805668 3.337199 3.300520 21 H 2.093677 2.989521 3.487044 3.257748 4.278834 22 H 3.336499 3.805218 3.335405 2.155943 2.786411 23 H 3.258556 3.488265 2.990278 2.093723 3.912582 6 7 8 9 10 6 C 0.000000 7 O 1.393413 0.000000 8 C 2.287687 1.393437 0.000000 9 C 2.290179 2.295012 1.482416 0.000000 10 C 4.312126 4.539939 3.874721 2.867890 0.000000 11 C 3.875198 4.539728 4.310918 3.209370 1.562239 12 H 4.469451 3.990719 2.966141 2.771442 2.217904 13 H 3.769262 3.121839 2.930814 3.425351 3.466718 14 H 2.931293 3.122828 3.769953 3.873582 3.981807 15 H 2.967263 3.991626 4.469453 3.766126 3.542651 16 H 2.229573 3.297534 3.325345 2.161795 3.379929 17 O 1.190156 2.270696 3.415331 3.451171 5.236956 18 O 3.415335 2.270705 1.190157 2.437927 4.518024 19 H 3.325359 3.297569 2.229599 1.062613 2.694410 20 H 4.610401 4.845615 3.986898 2.787973 1.082264 21 H 5.312094 5.479896 4.803354 3.913198 1.085612 22 H 3.986569 4.844364 4.607856 3.297535 2.196550 23 H 4.803876 5.480139 5.311423 4.277707 2.165319 11 12 13 14 15 11 C 0.000000 12 H 3.542565 0.000000 13 H 3.981997 2.417759 0.000000 14 H 3.466818 4.224120 2.456133 0.000000 15 H 2.217858 4.884707 4.224064 2.417718 0.000000 16 H 2.694404 4.450088 4.733804 3.983901 2.607363 17 O 4.519373 5.575216 4.584312 3.165247 3.034321 18 O 5.235276 3.032113 3.164491 4.584985 5.575059 19 H 3.377738 2.608320 3.984509 4.733822 4.448835 20 H 2.196524 2.496020 4.232001 4.863763 4.202207 21 H 2.165339 2.587006 3.865150 4.522602 4.202687 22 H 1.082265 4.201227 4.863178 4.231898 2.496361 23 H 1.085609 4.203545 4.524020 3.865778 2.586402 16 17 18 19 20 16 H 0.000000 17 O 2.824024 0.000000 18 O 4.460327 4.479646 0.000000 19 H 2.660726 4.460303 2.824089 0.000000 20 H 3.356580 5.600281 4.567931 2.243349 0.000000 21 H 4.408730 6.194512 5.319163 3.667798 1.734226 22 H 2.242458 4.568811 5.597252 3.352528 2.338618 23 H 3.667045 5.320494 6.193483 4.406756 2.874005 21 22 23 21 H 0.000000 22 H 2.874730 0.000000 23 H 2.246839 1.734199 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): 1.2196525 0.8786895 0.6649430 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 820.0985708050 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= 2.88D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000137 0.000000 -0.000024 Rot= 1.000000 0.000000 -0.000037 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) = -605.618423380 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-01 7.17D-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= 1.95D-02 4.05D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.56D-04 2.76D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.37D-06 2.73D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.43D-08 2.10D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.63D-10 2.29D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.59D-12 1.68D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 7.21D-15 8.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 0.009537135 -0.003409943 0.008249553 2 6 -0.000156653 -0.001641489 -0.000186179 3 6 -0.000155201 0.001649294 -0.000184055 4 6 0.009549028 0.003425786 0.008255077 5 6 -0.009319074 -0.000988743 -0.009382606 6 6 -0.002240799 -0.000362941 -0.001195669 7 8 -0.000383193 -0.000003589 0.001595641 8 6 -0.002242343 0.000354923 -0.001190953 9 6 -0.009310126 0.000971324 -0.009370536 10 6 0.001116881 -0.000185907 0.000984797 11 6 0.001122430 0.000192663 0.000994698 12 1 0.000993764 -0.000322747 0.000771019 13 1 -0.000333181 -0.000024434 -0.000223526 14 1 -0.000332902 0.000024843 -0.000223064 15 1 0.000994116 0.000324052 0.000770930 16 1 -0.000192673 -0.000053704 -0.000087162 17 8 0.000933028 0.000095203 0.000776792 18 8 0.000915078 -0.000097453 0.000765393 19 1 -0.000192185 0.000052658 -0.000086280 20 1 -0.000507313 0.000032768 0.000135200 21 1 0.000355415 0.000058226 -0.000653587 22 1 -0.000506650 -0.000031793 0.000137184 23 1 0.000355417 -0.000058996 -0.000652665 ------------------------------------------------------------------- Cartesian Forces: Max 0.009549028 RMS 0.003246585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002734 at pt 45 Maximum DWI gradient std dev = 0.007415520 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27558 NET REACTION COORDINATE UP TO THIS POINT = 1.37784 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417530 -1.391014 0.384237 2 6 0 0.897142 -0.719355 1.415467 3 6 0 0.896706 0.720528 1.415381 4 6 0 1.416343 1.392405 0.383899 5 6 0 -0.350354 0.664623 -1.179257 6 6 0 -1.392943 1.142641 -0.239218 7 8 0 -1.926973 -0.001273 0.350507 8 6 0 -1.391037 -1.144069 -0.239705 9 6 0 -0.349345 -0.663934 -1.179640 10 6 0 2.460799 -0.780307 -0.528322 11 6 0 2.459604 0.782356 -0.529146 12 1 0 1.248589 -2.447498 0.289427 13 1 0 0.302108 -1.228181 2.148205 14 1 0 0.301587 1.229092 2.148234 15 1 0 1.246784 2.448796 0.289107 16 1 0 0.157459 1.331624 -1.831826 17 8 0 -1.785963 2.238886 0.004787 18 8 0 -1.782087 -2.241076 0.004043 19 1 0 0.159584 -1.329779 -1.832524 20 1 0 2.372729 -1.168241 -1.534952 21 1 0 3.422144 -1.120967 -0.156143 22 1 0 2.369898 1.169131 -1.536078 23 1 0 3.420831 1.124854 -0.158360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336176 0.000000 3 C 2.406892 1.439884 0.000000 4 C 2.783419 2.406914 1.336187 0.000000 5 C 3.129787 3.194407 2.879310 2.468671 0.000000 6 C 3.834952 3.383711 2.856285 2.888380 1.482958 7 O 3.621908 3.102485 3.102920 3.622321 2.295500 8 C 2.887617 2.855826 3.383756 3.834575 2.288481 9 C 2.469049 2.879476 3.194294 3.129031 1.328557 10 C 1.514641 2.495407 2.911507 2.577540 3.227091 11 C 2.577543 2.911692 2.495529 1.514664 2.886584 12 H 1.074098 2.092357 3.380530 3.844726 3.794594 13 H 2.093386 1.072321 2.165189 3.349890 3.883351 14 H 3.349921 2.165197 1.072323 2.093377 3.437418 15 H 3.844781 3.380550 2.092357 1.074103 2.808952 16 H 3.729808 3.911337 3.385893 2.549101 1.062361 17 O 4.856184 4.235595 3.389970 3.333919 2.437466 18 O 3.332372 3.389103 4.235435 4.855556 3.448644 19 H 2.549550 3.386156 3.911009 3.728573 2.159729 20 H 2.155300 3.329238 3.801389 3.339696 3.301679 21 H 2.093660 3.001147 3.498376 3.260663 4.297305 22 H 3.339005 3.800922 3.329061 2.155326 2.789555 23 H 3.261475 3.499578 3.001892 2.093706 3.933940 6 7 8 9 10 6 C 0.000000 7 O 1.393378 0.000000 8 C 2.286711 1.393400 0.000000 9 C 2.288493 2.295513 1.482946 0.000000 10 C 4.316553 4.542222 3.879725 2.886983 0.000000 11 C 3.880204 4.542018 4.315360 3.225693 1.562663 12 H 4.488457 4.008983 2.991076 2.809386 2.217587 13 H 3.767464 3.115418 2.928470 3.437633 3.467612 14 H 2.928964 3.116424 3.768173 3.883556 3.982942 15 H 2.992211 4.009905 4.488477 3.793933 3.545296 16 H 2.230663 3.299098 3.325920 2.159733 3.385963 17 O 1.189856 2.271061 3.414694 3.448638 5.237816 18 O 3.414696 2.271068 1.189856 2.437465 4.518777 19 H 3.325931 3.299132 2.230691 1.062363 2.701565 20 H 4.604279 4.837790 3.980475 2.791104 1.082383 21 H 5.321267 5.488485 4.813962 3.934534 1.085703 22 H 3.980140 4.836543 4.601750 3.298705 2.196393 23 H 4.814486 5.488727 5.320593 4.296162 2.165218 11 12 13 14 15 11 C 0.000000 12 H 3.545219 0.000000 13 H 3.983122 2.416116 0.000000 14 H 3.467705 4.227208 2.457273 0.000000 15 H 2.217542 4.896294 4.227152 2.416077 0.000000 16 H 2.701581 4.469008 4.734360 3.983988 2.633070 17 O 4.520111 5.590324 4.579829 3.157833 3.053269 18 O 5.236161 3.051074 3.157097 4.580537 5.590190 19 H 3.383785 2.633990 3.984575 4.734386 4.467767 20 H 2.196365 2.495705 4.225720 4.858260 4.204508 21 H 2.165238 2.585064 3.880223 4.535505 4.204003 22 H 1.082383 4.203546 4.857653 4.225596 2.496042 23 H 1.085700 4.204859 4.536898 3.880841 2.584479 16 17 18 19 20 16 H 0.000000 17 O 2.823679 0.000000 18 O 4.460543 4.479964 0.000000 19 H 2.661403 4.460519 2.823744 0.000000 20 H 3.353338 5.592319 4.558726 2.238896 0.000000 21 H 4.413760 6.199910 5.325817 3.673983 1.733384 22 H 2.238025 4.559585 5.589317 3.349316 2.337373 23 H 3.673260 5.327137 6.198889 4.411777 2.872595 21 22 23 21 H 0.000000 22 H 2.873324 0.000000 23 H 2.245822 1.733358 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): 1.2157084 0.8746522 0.6630770 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 818.9255083249 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.89D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000153 0.000000 -0.000024 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) = -605.620639243 A.U. after 13 cycles NFock= 13 Conv=0.39D-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= 1.24D-01 7.09D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.95D-02 3.87D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.53D-04 2.76D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.32D-06 2.78D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.36D-08 2.07D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.57D-10 2.26D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.56D-12 1.68D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 7.03D-15 8.78D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 470 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009296382 -0.003082186 0.007907098 2 6 -0.000155006 -0.001371965 -0.000071086 3 6 -0.000153359 0.001379383 -0.000069125 4 6 0.009306552 0.003097099 0.007911295 5 6 -0.009220266 -0.000758441 -0.009174487 6 6 -0.002418280 -0.000301879 -0.001380814 7 8 -0.000349665 -0.000003234 0.001492279 8 6 -0.002419369 0.000294265 -0.001376949 9 6 -0.009212490 0.000742285 -0.009164227 10 6 0.001451013 -0.000166312 0.001105773 11 6 0.001455751 0.000172223 0.001114766 12 1 0.001076976 -0.000313160 0.000824537 13 1 -0.000265995 -0.000028694 -0.000169294 14 1 -0.000265709 0.000029118 -0.000168875 15 1 0.001077395 0.000314507 0.000824418 16 1 -0.000314575 -0.000033851 -0.000231996 17 8 0.000855452 0.000151308 0.000929480 18 8 0.000839468 -0.000153296 0.000918301 19 1 -0.000314076 0.000032828 -0.000231177 20 1 -0.000498335 0.000045643 0.000153736 21 1 0.000363003 0.000039514 -0.000650049 22 1 -0.000497735 -0.000044893 0.000155623 23 1 0.000362869 -0.000040260 -0.000649226 ------------------------------------------------------------------- Cartesian Forces: Max 0.009306552 RMS 0.003172013 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= -0.0001166120 Current lowest Hessian eigenvalue = 0.0000027383 Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001752 at pt 45 Maximum DWI gradient std dev = 0.005855067 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27559 NET REACTION COORDINATE UP TO THIS POINT = 1.65343 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431648 -1.395458 0.396267 2 6 0 0.896963 -0.721407 1.415359 3 6 0 0.896528 0.722591 1.415276 4 6 0 1.430476 1.396871 0.395934 5 6 0 -0.364536 0.663250 -1.193223 6 6 0 -1.396752 1.142227 -0.241435 7 8 0 -1.927369 -0.001276 0.352148 8 6 0 -1.394848 -1.143667 -0.241916 9 6 0 -0.363517 -0.662585 -1.193592 10 6 0 2.463195 -0.780481 -0.526553 11 6 0 2.462007 0.782539 -0.527364 12 1 0 1.268708 -2.453241 0.304739 13 1 0 0.297680 -1.228792 2.145635 14 1 0 0.297164 1.229711 2.145671 15 1 0 1.266910 2.454563 0.304416 16 1 0 0.151382 1.331854 -1.837491 17 8 0 -1.785048 2.239103 0.005946 18 8 0 -1.781190 -2.241294 0.005189 19 1 0 0.153516 -1.330027 -1.838176 20 1 0 2.363829 -1.167426 -1.532638 21 1 0 3.429710 -1.120783 -0.167447 22 1 0 2.361008 1.168328 -1.533731 23 1 0 3.428394 1.124658 -0.169651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333710 0.000000 3 C 2.410573 1.443998 0.000000 4 C 2.792329 2.410594 1.333720 0.000000 5 C 3.160859 3.211441 2.897943 2.507128 0.000000 6 C 3.853096 3.388100 2.860055 2.909347 1.483506 7 O 3.637126 3.102556 3.103002 3.637561 2.296131 8 C 2.908566 2.859591 3.388157 3.852745 2.287242 9 C 2.507463 2.898084 3.211326 3.160121 1.325835 10 C 1.514557 2.495515 2.912793 2.580378 3.244205 11 C 2.580388 2.912969 2.495629 1.514576 2.906363 12 H 1.074165 2.090675 3.384925 3.854588 3.824119 13 H 2.091399 1.072325 2.167934 3.352429 3.894397 14 H 3.352459 2.167942 1.072327 2.091390 3.450643 15 H 3.854638 3.384943 2.090674 1.074170 2.848393 16 H 3.750598 3.918265 3.392187 2.574587 1.062207 17 O 4.869241 4.236064 3.387753 3.346795 2.437042 18 O 3.345252 3.386907 4.235934 4.868647 3.446662 19 H 2.575002 3.392436 3.917940 3.749379 2.158123 20 H 2.154445 3.322848 3.796753 3.341581 3.303113 21 H 2.094152 3.013235 3.509992 3.263881 4.316398 22 H 3.340898 3.796269 3.322653 2.154468 2.792783 23 H 3.264696 3.511176 3.013966 2.094198 3.955618 6 7 8 9 10 6 C 0.000000 7 O 1.393375 0.000000 8 C 2.285895 1.393395 0.000000 9 C 2.287253 2.296144 1.483499 0.000000 10 C 4.321722 4.544923 3.885539 2.906740 0.000000 11 C 3.886020 4.544725 4.320542 3.242812 1.563020 12 H 4.508921 4.028558 3.018003 2.848789 2.217199 13 H 3.767085 3.110343 2.927849 3.450827 3.468576 14 H 2.928357 3.111366 3.767811 3.894606 3.984136 15 H 3.019151 4.029497 4.508957 3.823471 3.547832 16 H 2.231608 3.300449 3.326393 2.158128 3.394848 17 O 1.189583 2.271433 3.414209 3.446656 5.239180 18 O 3.414211 2.271438 1.189583 2.437047 4.520125 19 H 3.326403 3.300482 2.231637 1.062210 2.712374 20 H 4.598225 4.829773 3.974190 2.794322 1.082501 21 H 5.331175 5.497415 4.825187 3.956196 1.085778 22 H 3.973848 4.828529 4.595711 3.300147 2.196066 23 H 4.825712 5.497654 5.330496 4.315238 2.165304 11 12 13 14 15 11 C 0.000000 12 H 3.547764 0.000000 13 H 3.984305 2.414760 0.000000 14 H 3.468663 4.230492 2.458504 0.000000 15 H 2.217156 4.907804 4.230437 2.414723 0.000000 16 H 2.712410 4.490491 4.737468 3.987137 2.663202 17 O 4.521446 5.606495 4.576278 3.151650 3.074078 18 O 5.237547 3.071893 3.150932 4.577019 5.606383 19 H 3.392682 2.664084 3.987703 4.737502 4.489261 20 H 2.196037 2.495710 4.219292 4.852559 4.206757 21 H 2.165323 2.582312 3.895076 4.548426 4.205170 22 H 1.082501 4.205811 4.851931 4.219148 2.496044 23 H 1.085775 4.206025 4.549796 3.895684 2.581743 16 17 18 19 20 16 H 0.000000 17 O 2.823318 0.000000 18 O 4.460684 4.480399 0.000000 19 H 2.661882 4.460662 2.823383 0.000000 20 H 3.351755 5.584341 4.549648 2.237248 0.000000 21 H 4.421754 6.205852 5.332807 3.683553 1.732635 22 H 2.236394 4.550488 5.581362 3.347758 2.335756 23 H 3.682856 5.334116 6.204834 4.419760 2.871355 21 22 23 21 H 0.000000 22 H 2.872087 0.000000 23 H 2.245443 1.732609 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): 1.2117441 0.8704102 0.6611238 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 817.7070833212 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.90D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000168 0.000000 -0.000021 Rot= 1.000000 0.000000 -0.000055 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) = -605.622791415 A.U. after 12 cycles NFock= 12 Conv=0.75D-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= 1.24D-01 7.00D-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= 1.96D-02 3.69D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.50D-04 2.75D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.27D-06 2.79D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.29D-08 2.07D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.52D-10 2.23D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-12 1.68D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.88D-15 8.79D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 0.008839016 -0.002673977 0.007406829 2 6 -0.000108518 -0.001119535 0.000016090 3 6 -0.000106887 0.001126656 0.000017819 4 6 0.008847740 0.002687887 0.007410005 5 6 -0.008929206 -0.000569095 -0.008765954 6 6 -0.002500292 -0.000234825 -0.001490296 7 8 -0.000318540 -0.000002869 0.001320972 8 6 -0.002501076 0.000227715 -0.001487272 9 6 -0.008922556 0.000554101 -0.008757329 10 6 0.001723516 -0.000138613 0.001194429 11 6 0.001727557 0.000143768 0.001202482 12 1 0.001111405 -0.000284767 0.000843442 13 1 -0.000199245 -0.000031055 -0.000120214 14 1 -0.000198985 0.000031494 -0.000119859 15 1 0.001111874 0.000286113 0.000843301 16 1 -0.000410412 -0.000020931 -0.000343883 17 8 0.000742125 0.000186195 0.001042083 18 8 0.000727908 -0.000188031 0.001031165 19 1 -0.000409933 0.000019910 -0.000343132 20 1 -0.000469685 0.000054593 0.000168781 21 1 0.000356777 0.000021784 -0.000620364 22 1 -0.000469136 -0.000054027 0.000170535 23 1 0.000356551 -0.000022491 -0.000619631 ------------------------------------------------------------------- Cartesian Forces: Max 0.008929206 RMS 0.003031088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001082 at pt 45 Maximum DWI gradient std dev = 0.004863917 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27560 NET REACTION COORDINATE UP TO THIS POINT = 1.92903 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445620 -1.399440 0.407965 2 6 0 0.896864 -0.723138 1.415402 3 6 0 0.896432 0.724334 1.415321 4 6 0 1.444461 1.400875 0.407638 5 6 0 -0.378821 0.662168 -1.207131 6 6 0 -1.400821 1.141894 -0.243885 7 8 0 -1.927754 -0.001280 0.353639 8 6 0 -1.398919 -1.143345 -0.244362 9 6 0 -0.377792 -0.661527 -1.207486 10 6 0 2.466099 -0.780615 -0.524563 11 6 0 2.464917 0.782681 -0.525362 12 1 0 1.290084 -2.458777 0.320886 13 1 0 0.294321 -1.229441 2.143748 14 1 0 0.293810 1.230368 2.143791 15 1 0 1.288295 2.460124 0.320560 16 1 0 0.143199 1.331996 -1.845056 17 8 0 -1.784238 2.239360 0.007274 18 8 0 -1.780396 -2.241554 0.006504 19 1 0 0.145342 -1.330188 -1.845728 20 1 0 2.355148 -1.166466 -1.529985 21 1 0 3.437464 -1.120893 -0.178581 22 1 0 2.352336 1.167376 -1.531045 23 1 0 3.436143 1.124756 -0.180773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331708 0.000000 3 C 2.413874 1.447472 0.000000 4 C 2.800315 2.413894 1.331717 0.000000 5 C 3.191763 3.228642 2.916743 2.545098 0.000000 6 C 3.871113 3.392777 2.864384 2.930390 1.484070 7 O 3.652048 3.102723 3.103178 3.652505 2.296816 8 C 2.929593 2.863915 3.392847 3.870784 2.286351 9 C 2.545394 2.916863 3.228526 3.191040 1.323696 10 C 1.514573 2.495850 2.914082 2.582952 3.262069 11 C 2.582967 2.914249 2.495957 1.514590 2.926804 12 H 1.074229 2.089265 3.388944 3.863712 3.854916 13 H 2.089816 1.072329 2.170341 3.354916 3.906366 14 H 3.354943 2.170348 1.072330 2.089808 3.464673 15 H 3.863758 3.388961 2.089264 1.074234 2.888903 16 H 3.772685 3.927108 3.400982 2.602433 1.062132 17 O 4.881946 4.236452 3.385837 3.359739 2.436700 18 O 3.358200 3.385011 4.236350 4.881383 3.445130 19 H 2.602816 3.401215 3.926785 3.771482 2.156858 20 H 2.153409 3.316389 3.791808 3.342899 3.304955 21 H 2.095010 3.025498 3.521680 3.267266 4.336042 22 H 3.342221 3.791305 3.316175 2.153427 2.796314 23 H 3.268082 3.522843 3.026216 2.095057 3.977606 6 7 8 9 10 6 C 0.000000 7 O 1.393391 0.000000 8 C 2.285240 1.393408 0.000000 9 C 2.286360 2.296829 1.484068 0.000000 10 C 4.327574 4.548027 3.892101 2.927163 0.000000 11 C 3.892582 4.547835 4.326404 3.260679 1.563297 12 H 4.530426 4.049055 3.046408 2.889263 2.216759 13 H 3.767960 3.106523 2.928744 3.464828 3.469575 14 H 2.929265 3.107562 3.768702 3.906581 3.985349 15 H 3.047569 4.050009 4.530480 3.854281 3.550189 16 H 2.232463 3.301626 3.326810 2.156864 3.406273 17 O 1.189336 2.271790 3.413866 3.445124 5.241036 18 O 3.413867 2.271793 1.189336 2.436710 4.522067 19 H 3.326817 3.301658 2.232493 1.062134 2.726430 20 H 4.592373 4.821717 3.968171 2.797844 1.082619 21 H 5.341674 5.506575 4.836883 3.978171 1.085838 22 H 3.967823 4.820473 4.589869 3.301996 2.195591 23 H 4.837406 5.506809 5.340988 4.334865 2.165553 11 12 13 14 15 11 C 0.000000 12 H 3.550130 0.000000 13 H 3.985508 2.413636 0.000000 14 H 3.469655 4.233832 2.459809 0.000000 15 H 2.216718 4.918901 4.233779 2.413601 0.000000 16 H 2.726484 4.514046 4.742822 3.992983 2.697001 17 O 4.523376 5.623370 4.573565 3.146593 3.096343 18 O 5.239424 3.094167 3.145892 4.574337 5.623279 19 H 3.404117 2.697844 3.993528 4.742863 4.512828 20 H 2.195562 2.496028 4.212753 4.846706 4.208901 21 H 2.165572 2.578884 3.909519 4.561184 4.206156 22 H 1.082619 4.207970 4.846056 4.212590 2.496362 23 H 1.085834 4.207011 4.562531 3.910116 2.578331 16 17 18 19 20 16 H 0.000000 17 O 2.823021 0.000000 18 O 4.460802 4.480915 0.000000 19 H 2.662185 4.460781 2.823087 0.000000 20 H 3.351761 5.576498 4.540852 2.238245 0.000000 21 H 4.432380 6.212247 5.340056 3.696114 1.731987 22 H 2.237407 4.541675 5.573539 3.347786 2.333844 23 H 3.695439 5.341355 6.211231 4.430372 2.870300 21 22 23 21 H 0.000000 22 H 2.871035 0.000000 23 H 2.245651 1.731961 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): 1.2078096 0.8659848 0.6590930 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 816.4571318478 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000181 0.000000 -0.000017 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.624844031 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-01 6.90D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.97D-02 3.52D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.48D-04 2.74D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.24D-06 2.80D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.23D-08 2.06D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.47D-10 2.23D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-12 1.70D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.80D-15 9.04D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008270824 -0.002251822 0.006834259 2 6 -0.000025599 -0.000902395 0.000080937 3 6 -0.000024090 0.000909275 0.000082414 4 6 0.008278359 0.002264705 0.006836653 5 6 -0.008532924 -0.000421972 -0.008253141 6 6 -0.002507315 -0.000171881 -0.001533850 7 8 -0.000298893 -0.000002527 0.001114731 8 6 -0.002507929 0.000165322 -0.001531613 9 6 -0.008527307 0.000408051 -0.008245953 10 6 0.001929735 -0.000109555 0.001256643 11 6 0.001933173 0.000114056 0.001263753 12 1 0.001105155 -0.000245620 0.000833550 13 1 -0.000140053 -0.000031557 -0.000080135 14 1 -0.000139832 0.000032009 -0.000079846 15 1 0.001105654 0.000246929 0.000833393 16 1 -0.000478946 -0.000013300 -0.000422535 17 8 0.000611744 0.000199219 0.001114046 18 8 0.000599079 -0.000200985 0.001103448 19 1 -0.000478505 0.000012279 -0.000421858 20 1 -0.000428340 0.000059669 0.000180146 21 1 0.000342065 0.000007208 -0.000573718 22 1 -0.000427840 -0.000059248 0.000181744 23 1 0.000341785 -0.000007861 -0.000573069 ------------------------------------------------------------------- Cartesian Forces: Max 0.008532924 RMS 0.002856400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000637 at pt 45 Maximum DWI gradient std dev = 0.004297532 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27561 NET REACTION COORDINATE UP TO THIS POINT = 2.20465 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459431 -1.402955 0.419342 2 6 0 0.896914 -0.724604 1.415571 3 6 0 0.896484 0.725812 1.415493 4 6 0 1.458285 1.404412 0.419018 5 6 0 -0.393234 0.661308 -1.220974 6 6 0 -1.405108 1.141635 -0.246517 7 8 0 -1.928149 -0.001283 0.354949 8 6 0 -1.403206 -1.143097 -0.246991 9 6 0 -0.392196 -0.660691 -1.221318 10 6 0 2.469488 -0.780710 -0.522352 11 6 0 2.468312 0.782784 -0.523139 12 1 0 1.312324 -2.463977 0.337592 13 1 0 0.291911 -1.230110 2.142433 14 1 0 0.291405 1.231047 2.142480 15 1 0 1.310545 2.465349 0.337262 16 1 0 0.133199 1.332058 -1.854262 17 8 0 -1.783548 2.239639 0.008754 18 8 0 -1.779722 -2.241835 0.007970 19 1 0 0.135351 -1.330270 -1.854922 20 1 0 2.346833 -1.165398 -1.526989 21 1 0 3.445342 -1.121253 -0.189368 22 1 0 2.344029 1.166315 -1.528017 23 1 0 3.444015 1.125105 -0.191550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330060 0.000000 3 C 2.416790 1.450416 0.000000 4 C 2.807368 2.416809 1.330068 0.000000 5 C 3.222451 3.246014 2.935727 2.582615 0.000000 6 C 3.888944 3.397748 2.869235 2.951441 1.484644 7 O 3.666678 3.103078 3.103542 3.667153 2.297505 8 C 2.950630 2.868763 3.397830 3.888638 2.285731 9 C 2.582876 2.935826 3.245899 3.221744 1.321999 10 C 1.514659 2.496334 2.915337 2.585241 3.280650 11 C 2.585260 2.915494 2.496434 1.514674 2.947910 12 H 1.074286 2.088066 3.392572 3.871998 3.886575 13 H 2.088545 1.072330 2.172460 3.357275 3.919106 14 H 3.357300 2.172467 1.072332 2.088537 3.479391 15 H 3.872039 3.392587 2.088066 1.074290 2.930108 16 H 3.795848 3.937630 3.411955 2.632278 1.062116 17 O 4.894281 4.236832 3.384252 3.372744 2.436459 18 O 3.371210 3.383446 4.236759 4.893747 3.443965 19 H 2.632631 3.412174 3.937310 3.794660 2.155847 20 H 2.152236 3.309867 3.786605 3.343708 3.307335 21 H 2.096122 3.037704 3.533257 3.270706 4.356191 22 H 3.343033 3.786084 3.309634 2.152250 2.800342 23 H 3.271521 3.534400 3.038409 2.096170 3.999912 6 7 8 9 10 6 C 0.000000 7 O 1.393411 0.000000 8 C 2.284733 1.393427 0.000000 9 C 2.285739 2.297518 1.484645 0.000000 10 C 4.334049 4.551524 3.899347 2.948253 0.000000 11 C 3.899830 4.551337 4.332889 3.279265 1.563495 12 H 4.552587 4.070114 3.075803 2.930432 2.216284 13 H 3.769898 3.103833 2.930929 3.479520 3.470573 14 H 2.931460 3.104887 3.770656 3.919327 3.986546 15 H 3.076978 4.071084 4.552657 3.885953 3.552322 16 H 2.233270 3.302661 3.327199 2.155853 3.419944 17 O 1.189114 2.272111 3.413644 3.443958 5.243367 18 O 3.413644 2.272113 1.189114 2.436472 4.524589 19 H 3.327205 3.302691 2.233301 1.062119 2.743347 20 H 4.586836 4.813764 3.962535 2.801864 1.082739 21 H 5.352644 5.515888 4.848940 4.000468 1.085882 22 H 3.962181 4.812520 4.584341 3.304382 2.194996 23 H 4.849462 5.516117 5.351950 4.354997 2.165933 11 12 13 14 15 11 C 0.000000 12 H 3.552270 0.000000 13 H 3.986695 2.412700 0.000000 14 H 3.470647 4.237110 2.461158 0.000000 15 H 2.216245 4.929327 4.237060 2.412667 0.000000 16 H 2.743417 4.539211 4.750102 4.001148 2.733729 17 O 4.525887 5.640617 4.571573 3.142527 3.119660 18 O 5.241773 3.117491 3.141844 4.572375 5.640547 19 H 3.417799 2.734533 4.001673 4.750150 4.538004 20 H 2.194968 2.496633 4.206131 4.840737 4.210897 21 H 2.165952 2.574949 3.923426 4.573637 4.206949 22 H 1.082738 4.209980 4.840066 4.205949 2.496968 23 H 1.085878 4.207803 4.574961 3.924012 2.574410 16 17 18 19 20 16 H 0.000000 17 O 2.822845 0.000000 18 O 4.460929 4.481475 0.000000 19 H 2.662329 4.460909 2.822910 0.000000 20 H 3.353292 5.568916 4.532468 2.241735 0.000000 21 H 4.445323 6.219015 5.347518 3.711307 1.731445 22 H 2.240910 4.533275 5.565974 3.349338 2.331715 23 H 3.710652 5.348805 6.217999 4.443302 2.869427 21 22 23 21 H 0.000000 22 H 2.870163 0.000000 23 H 2.246360 1.731419 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): 1.2039408 0.8613931 0.6569909 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 815.1859816209 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= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000190 0.000000 -0.000012 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.626777975 A.U. after 12 cycles NFock= 12 Conv=0.52D-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= 1.24D-01 6.80D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.97D-02 3.36D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.46D-04 2.72D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.21D-06 2.80D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.18D-08 2.05D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.41D-10 2.26D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.49D-12 1.72D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.70D-15 9.04D-09. 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 0.007656680 -0.001855470 0.006240301 2 6 0.000083191 -0.000723904 0.000130472 3 6 0.000084545 0.000730573 0.000131707 4 6 0.007663246 0.001867336 0.006242099 5 6 -0.008083949 -0.000310235 -0.007694986 6 6 -0.002460704 -0.000118464 -0.001526816 7 8 -0.000293715 -0.000002229 0.000900008 8 6 -0.002461253 0.000112463 -0.001525282 9 6 -0.008079249 0.000297312 -0.007689040 10 6 0.002074550 -0.000083705 0.001297913 11 6 0.002077460 0.000087663 0.001304096 12 1 0.001067651 -0.000202558 0.000801569 13 1 -0.000091030 -0.000030406 -0.000049631 14 1 -0.000090848 0.000030870 -0.000049404 15 1 0.001068163 0.000203805 0.000801402 16 1 -0.000523505 -0.000009217 -0.000472287 17 8 0.000478542 0.000193525 0.001148619 18 8 0.000467218 -0.000195276 0.001138399 19 1 -0.000523111 0.000008201 -0.000471683 20 1 -0.000379922 0.000061504 0.000187843 21 1 0.000322910 -0.000003582 -0.000517571 22 1 -0.000379475 -0.000061196 0.000189277 23 1 0.000322605 0.000002991 -0.000517007 ------------------------------------------------------------------- Cartesian Forces: Max 0.008083949 RMS 0.002667738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000348 at pt 33 Maximum DWI gradient std dev = 0.004025934 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27562 NET REACTION COORDINATE UP TO THIS POINT = 2.48026 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.473074 -1.406024 0.430403 2 6 0 0.897174 -0.725852 1.415853 3 6 0 0.896747 0.727072 1.415777 4 6 0 1.471939 1.407502 0.430082 5 6 0 -0.407797 0.660618 -1.234754 6 6 0 -1.409578 1.141439 -0.249290 7 8 0 -1.928575 -0.001286 0.356061 8 6 0 -1.407678 -1.142913 -0.249762 9 6 0 -0.406752 -0.660024 -1.235088 10 6 0 2.473339 -0.780771 -0.519916 11 6 0 2.472168 0.782851 -0.520693 12 1 0 1.335065 -2.468755 0.354596 13 1 0 0.290328 -1.230782 2.141577 14 1 0 0.289825 1.231730 2.141629 15 1 0 1.333297 2.470153 0.354263 16 1 0 0.121627 1.332048 -1.864870 17 8 0 -1.782991 2.239921 0.010363 18 8 0 -1.779180 -2.242119 0.009565 19 1 0 0.123786 -1.330283 -1.865518 20 1 0 2.339009 -1.164256 -1.523650 21 1 0 3.453306 -1.121814 -0.199670 22 1 0 2.336213 1.165177 -1.524648 23 1 0 3.451971 1.125656 -0.201842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328686 0.000000 3 C 2.419341 1.452924 0.000000 4 C 2.813526 2.419360 1.328693 0.000000 5 C 3.252912 3.263583 2.954923 2.619718 0.000000 6 C 3.906563 3.403026 2.874593 2.972452 1.485224 7 O 3.681037 3.103710 3.104182 3.681529 2.298168 8 C 2.971629 2.874119 3.403122 3.906276 2.285322 9 C 2.619947 2.955004 3.263469 3.252219 1.320643 10 C 1.514787 2.496901 2.916529 2.587245 3.299931 11 C 2.587266 2.916676 2.496993 1.514800 2.969684 12 H 1.074332 2.087037 3.395811 3.879407 3.918747 13 H 2.087514 1.072330 2.174333 3.359459 3.932479 14 H 3.359482 2.174339 1.072332 2.087507 3.494683 15 H 3.879444 3.395825 2.087037 1.074336 2.971666 16 H 3.819912 3.949630 3.424829 2.663802 1.062146 17 O 4.906252 4.237275 3.383031 3.385801 2.436323 18 O 3.384274 3.382245 4.237229 4.905746 3.443095 19 H 2.664126 3.425035 3.949313 3.818738 2.155025 20 H 2.150957 3.303296 3.781200 3.344072 3.310373 21 H 2.097400 3.049674 3.544579 3.274118 4.376824 22 H 3.343399 3.780658 3.303044 2.150968 2.805034 23 H 3.274931 3.545703 3.050365 2.097449 4.022559 6 7 8 9 10 6 C 0.000000 7 O 1.393424 0.000000 8 C 2.284353 1.393438 0.000000 9 C 2.285328 2.298181 1.485227 0.000000 10 C 4.341103 4.555412 3.907226 2.970012 0.000000 11 C 3.907709 4.555228 4.339951 3.298549 1.563623 12 H 4.575068 4.091424 3.105760 2.971958 2.215790 13 H 3.772713 3.102137 2.934186 3.494789 3.471541 14 H 2.934726 3.103204 3.773486 3.932705 3.987696 15 H 3.106947 4.092410 4.575154 3.918139 3.554208 16 H 2.234059 3.303581 3.327579 2.155032 3.435615 17 O 1.188915 2.272380 3.413516 3.443089 5.246153 18 O 3.413514 2.272381 1.188915 2.436338 4.527671 19 H 3.327583 3.303609 2.234090 1.062149 2.762789 20 H 4.581716 4.806047 3.957386 2.806550 1.082860 21 H 5.363993 5.525311 4.861288 4.023107 1.085912 22 H 3.957026 4.804802 4.579229 3.307426 2.194312 23 H 4.861806 5.525534 5.363291 4.375613 2.166415 11 12 13 14 15 11 C 0.000000 12 H 3.554163 0.000000 13 H 3.987835 2.411919 0.000000 14 H 3.471609 4.240236 2.462512 0.000000 15 H 2.215753 4.938908 4.240189 2.411889 0.000000 16 H 2.762874 4.565585 4.759011 4.011284 2.772721 17 O 4.528956 5.657950 4.570176 3.139317 3.143648 18 O 5.244575 3.141486 3.138652 4.571007 5.657901 19 H 3.433480 2.773486 4.011788 4.759066 4.564390 20 H 2.194284 2.497484 4.199453 4.834684 4.212712 21 H 2.166435 2.570681 3.936718 4.585681 4.207554 22 H 1.082859 4.211807 4.833992 4.199253 2.497821 23 H 1.085908 4.208408 4.586982 3.937293 2.570156 16 17 18 19 20 16 H 0.000000 17 O 2.822818 0.000000 18 O 4.461081 4.482042 0.000000 19 H 2.662332 4.461063 2.822882 0.000000 20 H 3.356300 5.561699 4.524601 2.247587 0.000000 21 H 4.460316 6.226089 5.355163 3.728835 1.731006 22 H 2.246773 4.525392 5.558772 3.352364 2.329436 23 H 3.728197 5.356439 6.225073 4.458280 2.868721 21 22 23 21 H 0.000000 22 H 2.869459 0.000000 23 H 2.247472 1.730980 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): 1.2001618 0.8566488 0.6548211 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 813.9008035192 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000197 0.000000 -0.000008 Rot= 1.000000 0.000000 -0.000066 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) = -605.628584670 A.U. after 12 cycles NFock= 12 Conv=0.43D-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= 1.24D-01 6.70D-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= 1.98D-02 3.31D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.44D-04 2.74D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.19D-06 2.80D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.14D-08 2.04D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.36D-10 2.28D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.47D-12 1.74D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.61D-15 9.07D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007034533 -0.001504690 0.005654459 2 6 0.000207455 -0.000580713 0.000170494 3 6 0.000208667 0.000587179 0.000171511 4 6 0.007040313 0.001515574 0.005655804 5 6 -0.007613599 -0.000226043 -0.007126333 6 6 -0.002378966 -0.000076411 -0.001484751 7 8 -0.000301815 -0.000001981 0.000695456 8 6 -0.002379522 0.000070941 -0.001483824 9 6 -0.007609697 0.000214055 -0.007121449 10 6 0.002166791 -0.000063245 0.001322434 11 6 0.002169235 0.000066761 0.001327718 12 1 0.001008024 -0.000160555 0.000754009 13 1 -0.000052098 -0.000027982 -0.000027565 14 1 -0.000051950 0.000028451 -0.000027391 15 1 0.001008537 0.000161723 0.000753836 16 1 -0.000548781 -0.000007248 -0.000498821 17 8 0.000352245 0.000174249 0.001150725 18 8 0.000342065 -0.000176016 0.001140938 19 1 -0.000548438 0.000006247 -0.000498291 20 1 -0.000328580 0.000060922 0.000192045 21 1 0.000302042 -0.000010887 -0.000457396 22 1 -0.000328192 -0.000060699 0.000193313 23 1 0.000301731 0.000010367 -0.000456920 ------------------------------------------------------------------- Cartesian Forces: Max 0.007613599 RMS 0.002476734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000163 at pt 33 Maximum DWI gradient std dev = 0.003933621 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27562 NET REACTION COORDINATE UP TO THIS POINT = 2.75588 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486541 -1.408681 0.441152 2 6 0 0.897703 -0.726921 1.416246 3 6 0 0.897278 0.728153 1.416171 4 6 0 1.485418 1.410179 0.440833 5 6 0 -0.422533 0.660061 -1.248472 6 6 0 -1.414209 1.141296 -0.252172 7 8 0 -1.929055 -0.001288 0.356970 8 6 0 -1.412310 -1.142781 -0.252642 9 6 0 -0.421481 -0.659489 -1.248797 10 6 0 2.477633 -0.780804 -0.517251 11 6 0 2.476466 0.782891 -0.518017 12 1 0 1.357984 -2.473063 0.371666 13 1 0 0.289458 -1.231437 2.141085 14 1 0 0.288958 1.232396 2.141141 15 1 0 1.356227 2.474488 0.371328 16 1 0 0.108678 1.331979 -1.876671 17 8 0 -1.782570 2.240192 0.012079 18 8 0 -1.778773 -2.242393 0.011267 19 1 0 0.110845 -1.330237 -1.877308 20 1 0 2.331781 -1.163068 -1.519976 21 1 0 3.461337 -1.122530 -0.209375 22 1 0 2.328993 1.163992 -1.520946 23 1 0 3.459994 1.126362 -0.211539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327530 0.000000 3 C 2.421560 1.455074 0.000000 4 C 2.818860 2.421577 1.327536 0.000000 5 C 3.283152 3.281381 2.974367 2.656445 0.000000 6 C 3.923956 3.408635 2.880456 2.993391 1.485807 7 O 3.695151 3.104701 3.105181 3.695659 2.298790 8 C 2.992556 2.879980 3.408743 3.923689 2.285077 9 C 2.656645 2.974431 3.281269 3.282474 1.319551 10 C 1.514934 2.497497 2.917635 2.588981 3.319900 11 C 2.589004 2.917773 2.497582 1.514946 2.992131 12 H 1.074367 2.086149 3.398680 3.885948 3.951146 13 H 2.086671 1.072329 2.175992 3.361445 3.946364 14 H 3.361466 2.175997 1.072331 2.086664 3.510450 15 H 3.885982 3.398693 2.086149 1.074371 3.013284 16 H 3.844740 3.962945 3.439376 2.696730 1.062211 17 O 4.917872 4.237842 3.382206 3.398896 2.436289 18 O 3.397375 3.381441 4.237823 4.917392 3.442465 19 H 2.697026 3.439568 3.962632 3.843580 2.154347 20 H 2.149600 3.296696 3.775643 3.344055 3.314175 21 H 2.098782 3.061269 3.555535 3.277445 4.397931 22 H 3.343381 3.775082 3.296426 2.149606 2.810531 23 H 3.278256 3.556638 3.061948 2.098831 4.045575 6 7 8 9 10 6 C 0.000000 7 O 1.393420 0.000000 8 C 2.284078 1.393434 0.000000 9 C 2.285082 2.298803 1.485812 0.000000 10 C 4.348697 4.559693 3.915699 2.992446 0.000000 11 C 3.916182 4.559513 4.347553 3.318523 1.563696 12 H 4.597589 4.112726 3.135912 3.013543 2.215294 13 H 3.776245 3.101311 2.938333 3.510535 3.472453 14 H 2.938882 3.102390 3.777033 3.946597 3.988773 15 H 3.137112 4.113728 4.597692 3.950552 3.555847 16 H 2.234848 3.304408 3.327959 2.154354 3.453089 17 O 1.188734 2.272585 3.413455 3.442459 5.249374 18 O 3.413452 2.272585 1.188734 2.436306 4.531287 19 H 3.327962 3.304435 2.234878 1.062214 2.784478 20 H 4.577102 4.798686 3.952818 2.812042 1.082985 21 H 5.375657 5.534822 4.873881 4.046118 1.085927 22 H 3.952451 4.797439 4.574620 3.311232 2.193566 23 H 4.874395 5.535038 5.374946 4.396705 2.166974 11 12 13 14 15 11 C 0.000000 12 H 3.555808 0.000000 13 H 3.988903 2.411271 0.000000 14 H 3.472516 4.243145 2.463833 0.000000 15 H 2.215259 4.947551 4.243102 2.411243 0.000000 16 H 2.784575 4.592835 4.769292 4.023087 2.813398 17 O 4.532562 5.675135 4.569264 3.136843 3.167965 18 O 5.247813 3.165808 3.136197 4.570124 5.675106 19 H 3.450963 2.814124 4.023573 4.769354 4.591652 20 H 2.193538 2.498535 4.192747 4.828576 4.214326 21 H 2.166993 2.566250 3.949347 4.597237 4.207997 22 H 1.082984 4.213432 4.827863 4.192530 2.498875 23 H 1.085923 4.208852 4.598516 3.949913 2.565738 16 17 18 19 20 16 H 0.000000 17 O 2.822950 0.000000 18 O 4.461268 4.482586 0.000000 19 H 2.662217 4.461251 2.823012 0.000000 20 H 3.360755 5.554930 4.517334 2.255702 0.000000 21 H 4.477143 6.233418 5.362977 3.748458 1.730668 22 H 2.254897 4.518111 5.552016 3.356837 2.327061 23 H 3.747834 5.364242 6.232401 4.475094 2.868163 21 22 23 21 H 0.000000 22 H 2.868903 0.000000 23 H 2.248894 1.730643 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): 1.1964869 0.8517628 0.6525848 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 812.6062425611 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000201 0.000000 -0.000004 Rot= 1.000000 0.000000 -0.000066 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) = -605.630262173 A.U. after 12 cycles NFock= 12 Conv=0.38D-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= 1.25D-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= 1.98D-02 3.25D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.43D-04 2.77D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.17D-06 2.80D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.10D-08 2.05D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.32D-10 2.30D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.45D-12 1.77D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.52D-15 9.12D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-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 0.006425929 -0.001206077 0.005093195 2 6 0.000338001 -0.000467183 0.000205134 3 6 0.000339106 0.000473442 0.000205969 4 6 0.006431074 0.001216027 0.005094203 5 6 -0.007140573 -0.000162695 -0.006567287 6 6 -0.002276423 -0.000045203 -0.001420622 7 8 -0.000319749 -0.000001780 0.000512411 8 6 -0.002277028 0.000040223 -0.001420203 9 6 -0.007137357 0.000151588 -0.006563308 10 6 0.002215916 -0.000048484 0.001333077 11 6 0.002217938 0.000051652 0.001337497 12 1 0.000934265 -0.000122703 0.000696574 13 1 -0.000021901 -0.000024741 -0.000012144 14 1 -0.000021777 0.000025214 -0.000012011 15 1 0.000934770 0.000123782 0.000696403 16 1 -0.000559282 -0.000006423 -0.000507553 17 8 0.000238671 0.000146927 0.001125668 18 8 0.000229462 -0.000148723 0.001116359 19 1 -0.000558988 0.000005447 -0.000507095 20 1 -0.000277167 0.000058682 0.000193026 21 1 0.000281132 -0.000015392 -0.000396904 22 1 -0.000276846 -0.000058525 0.000194134 23 1 0.000280829 0.000014946 -0.000396524 ------------------------------------------------------------------- Cartesian Forces: Max 0.007140573 RMS 0.002290034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 25 Maximum DWI gradient std dev = 0.003929320 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27562 NET REACTION COORDINATE UP TO THIS POINT = 3.03151 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499827 -1.410966 0.451590 2 6 0 0.898550 -0.727843 1.416752 3 6 0 0.898127 0.729089 1.416679 4 6 0 1.498714 1.412486 0.451273 5 6 0 -0.437456 0.659609 -1.262129 6 6 0 -1.418987 1.141193 -0.255138 7 8 0 -1.929610 -0.001291 0.357681 8 6 0 -1.417090 -1.142688 -0.255608 9 6 0 -0.436398 -0.659060 -1.262445 10 6 0 2.482354 -0.780818 -0.514351 11 6 0 2.481191 0.782911 -0.515109 12 1 0 1.380804 -2.476886 0.388599 13 1 0 0.289211 -1.232057 2.140879 14 1 0 0.288715 1.233028 2.140938 15 1 0 1.379059 2.478337 0.388256 16 1 0 0.094509 1.331864 -1.889483 17 8 0 -1.782285 2.240440 0.013877 18 8 0 -1.778503 -2.242643 0.013050 19 1 0 0.096682 -1.330146 -1.890109 20 1 0 2.325241 -1.161853 -1.515980 21 1 0 3.469429 -1.123360 -0.218395 22 1 0 2.322460 1.162780 -1.516924 23 1 0 3.468078 1.127183 -0.220551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326547 0.000000 3 C 2.423484 1.456932 0.000000 4 C 2.823453 2.423500 1.326554 0.000000 5 C 3.313182 3.299444 2.994097 2.692828 0.000000 6 C 3.941124 3.414600 2.886836 3.014232 1.486390 7 O 3.709048 3.106123 3.106611 3.709572 2.299368 8 C 3.013388 2.886360 3.414722 3.940876 2.284960 9 C 2.693000 2.994146 3.299336 3.312520 1.318669 10 C 1.515087 2.498079 2.918641 2.590475 3.340552 11 C 2.590498 2.918770 2.498158 1.515097 3.015252 12 H 1.074393 2.085382 3.401206 3.891664 3.983537 13 H 2.085976 1.072327 2.177461 3.363223 3.960669 14 H 3.363241 2.177466 1.072329 2.085970 3.526612 15 H 3.891693 3.401218 2.085382 1.074396 3.054712 16 H 3.870227 3.977444 3.455408 2.730830 1.062302 17 O 4.929160 4.238589 3.381811 3.412005 2.436346 18 O 3.410491 3.381066 4.238598 4.928707 3.442028 19 H 2.731099 3.455588 3.977136 3.869082 2.153784 20 H 2.148185 3.290096 3.769987 3.343718 3.318834 21 H 2.100221 3.072386 3.566038 3.280654 4.419515 22 H 3.343044 3.769407 3.289808 2.148188 2.816955 23 H 3.281462 3.567122 3.073052 2.100272 4.068993 6 7 8 9 10 6 C 0.000000 7 O 1.393396 0.000000 8 C 2.283882 1.393408 0.000000 9 C 2.284964 2.299380 1.486396 0.000000 10 C 4.356808 4.564375 3.924737 3.015556 0.000000 11 C 3.925219 4.564197 4.355671 3.339179 1.563730 12 H 4.619927 4.133807 3.165959 3.054940 2.214809 13 H 3.780364 3.101249 2.943229 3.526677 3.473289 14 H 2.943783 3.102340 3.781168 3.960909 3.989760 15 H 3.167171 4.134825 4.620047 3.982959 3.557253 16 H 2.235645 3.305163 3.328345 2.153791 3.472206 17 O 1.188570 2.272721 3.413436 3.442021 5.253015 18 O 3.413433 2.272721 1.188570 2.436364 4.535414 19 H 3.328348 3.305188 2.235674 1.062305 2.808185 20 H 4.573072 4.791792 3.948918 2.818463 1.083112 21 H 5.387594 5.544414 4.886699 4.069533 1.085930 22 H 3.948543 4.790542 4.570594 3.315894 2.192781 23 H 4.887208 5.544623 5.386874 4.418274 2.167589 11 12 13 14 15 11 C 0.000000 12 H 3.557221 0.000000 13 H 3.989880 2.410738 0.000000 14 H 3.473347 4.245799 2.465085 0.000000 15 H 2.214776 4.955224 4.245760 2.410713 0.000000 16 H 2.808292 4.620691 4.780733 4.036307 2.855270 17 O 4.536678 5.691987 4.568749 3.135013 3.192311 18 O 5.251469 3.190160 3.134386 4.569637 5.691979 19 H 3.470090 2.855957 4.036775 4.780803 4.619522 20 H 2.192754 2.499739 4.186044 4.822442 4.215728 21 H 2.167608 2.561802 3.961284 4.608249 4.208313 22 H 1.083111 4.214843 4.821708 4.185810 2.500082 23 H 1.085925 4.209168 4.609508 3.961841 2.561302 16 17 18 19 20 16 H 0.000000 17 O 2.823234 0.000000 18 O 4.461491 4.483084 0.000000 19 H 2.662010 4.461476 2.823293 0.000000 20 H 3.366644 5.548679 4.510738 2.266004 0.000000 21 H 4.495637 6.240962 5.370954 3.769989 1.730427 22 H 2.265205 4.511500 5.545775 3.362742 2.324634 23 H 3.769376 5.372208 6.239945 4.493574 2.867734 21 22 23 21 H 0.000000 22 H 2.868476 0.000000 23 H 2.250545 1.730402 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): 1.1929230 0.8467445 0.6502820 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 811.3050913694 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000202 0.000000 -0.000002 Rot= 1.000000 0.000000 -0.000066 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) = -605.631812712 A.U. after 12 cycles NFock= 12 Conv=0.32D-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= 1.25D-01 6.54D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.99D-02 3.30D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.42D-04 2.79D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.16D-06 2.79D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.06D-08 2.07D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.27D-10 2.32D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.43D-12 1.79D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.43D-15 9.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.005842921 -0.000958509 0.004565196 2 6 0.000467201 -0.000377484 0.000237076 3 6 0.000468246 0.000383526 0.000237767 4 6 0.005847555 0.000967583 0.004565957 5 6 -0.006676088 -0.000115003 -0.006029184 6 6 -0.002163206 -0.000023105 -0.001344071 7 8 -0.000343322 -0.000001622 0.000356370 8 6 -0.002163881 0.000018566 -0.001344067 9 6 -0.006673459 0.000104727 -0.006025977 10 6 0.002230431 -0.000038613 0.001331710 11 6 0.002232062 0.000041508 0.001335304 12 1 0.000852906 -0.000090538 0.000633922 13 1 0.000001292 -0.000021132 -0.000001548 14 1 0.000001403 0.000021604 -0.000001446 15 1 0.000853397 0.000091525 0.000633759 16 1 -0.000558766 -0.000006171 -0.000503047 17 8 0.000140546 0.000116486 0.001078586 18 8 0.000132166 -0.000118311 0.001069788 19 1 -0.000558519 0.000005228 -0.000502658 20 1 -0.000227539 0.000055375 0.000191126 21 1 0.000261119 -0.000017815 -0.000338462 22 1 -0.000227293 -0.000055270 0.000192083 23 1 0.000260829 0.000017445 -0.000338186 ------------------------------------------------------------------- Cartesian Forces: Max 0.006676088 RMS 0.002111307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 72 Maximum DWI gradient std dev = 0.003950370 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 3.30714 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512920 -1.412925 0.461715 2 6 0 0.899761 -0.728645 1.417381 3 6 0 0.899341 0.729904 1.417309 4 6 0 1.511817 1.414465 0.461399 5 6 0 -0.452580 0.659240 -1.275722 6 6 0 -1.423905 1.141119 -0.258173 7 8 0 -1.930256 -0.001294 0.358204 8 6 0 -1.422009 -1.142624 -0.258643 9 6 0 -0.451517 -0.658715 -1.276032 10 6 0 2.487488 -0.780820 -0.511216 11 6 0 2.486329 0.782920 -0.511966 12 1 0 1.403292 -2.480232 0.405222 13 1 0 0.289519 -1.232629 2.140903 14 1 0 0.289026 1.233612 2.140965 15 1 0 1.401560 2.481709 0.404875 16 1 0 0.079243 1.331715 -1.903147 17 8 0 -1.782135 2.240658 0.015732 18 8 0 -1.778366 -2.242864 0.014890 19 1 0 0.081422 -1.330023 -1.903763 20 1 0 2.319468 -1.160629 -1.511682 21 1 0 3.477585 -1.124271 -0.226655 22 1 0 2.316691 1.161557 -1.512601 23 1 0 3.476226 1.128086 -0.228807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325707 0.000000 3 C 2.425151 1.458549 0.000000 4 C 2.827391 2.425167 1.325713 0.000000 5 C 3.343015 3.317809 3.014150 2.728885 0.000000 6 C 3.958070 3.420953 2.893754 3.034957 1.486971 7 O 3.722751 3.108037 3.108533 3.723290 2.299902 8 C 3.034104 2.893277 3.421089 3.957841 2.284942 9 C 2.729031 3.014185 3.317705 3.342368 1.317956 10 C 1.515234 2.498616 2.919539 2.591755 3.361881 11 C 2.591778 2.919658 2.498688 1.515243 3.039047 12 H 1.074409 2.084722 3.403419 3.896614 4.015735 13 H 2.085399 1.072325 2.178762 3.364796 3.975325 14 H 3.364812 2.178767 1.072326 2.085394 3.543111 15 H 3.896641 3.403431 2.084723 1.074412 3.095745 16 H 3.896287 3.993023 3.472775 2.765898 1.062412 17 O 4.940137 4.239569 3.381880 3.425103 2.436483 18 O 3.423596 3.381155 4.239605 4.939710 3.441743 19 H 2.766143 3.472943 3.992720 3.895156 2.153314 20 H 2.146734 3.283532 3.764288 3.343121 3.324433 21 H 2.101686 3.082945 3.576021 3.283724 4.441582 22 H 3.342444 3.763687 3.283227 2.146733 2.824411 23 H 3.284529 3.577088 3.083599 2.101738 4.092843 6 7 8 9 10 6 C 0.000000 7 O 1.393348 0.000000 8 C 2.283744 1.393359 0.000000 9 C 2.284945 2.299913 1.486978 0.000000 10 C 4.365418 4.569465 3.934319 3.039342 0.000000 11 C 3.934799 4.569290 4.364287 3.360513 1.563740 12 H 4.641909 4.154503 3.195660 3.095942 2.214349 13 H 3.784979 3.101871 2.948771 3.543156 3.474037 14 H 2.949331 3.102973 3.785797 3.975572 3.990643 15 H 3.196884 4.155536 4.642046 4.015172 3.558449 16 H 2.236453 3.305860 3.328740 2.153321 3.492838 17 O 1.188418 2.272790 3.413439 3.441738 5.257060 18 O 3.413436 2.272790 1.188418 2.436501 4.540030 19 H 3.328741 3.305884 2.236481 1.062415 2.833719 20 H 4.569701 4.785467 3.945768 2.825917 1.083244 21 H 5.399777 5.554087 4.899734 4.093382 1.085922 22 H 3.945385 4.784213 4.567225 3.321495 2.191979 23 H 4.900236 5.554289 5.399049 4.440327 2.168244 11 12 13 14 15 11 C 0.000000 12 H 3.558422 0.000000 13 H 3.990755 2.410310 0.000000 14 H 3.474090 4.248180 2.466241 0.000000 15 H 2.214319 4.961942 4.248145 2.410287 0.000000 16 H 2.833835 4.648937 4.793163 4.050737 2.897926 17 O 4.541283 5.708367 4.568569 3.133762 3.216434 18 O 5.255527 3.214289 3.133155 4.569485 5.708381 19 H 3.490731 2.898575 4.051187 4.793240 4.647782 20 H 2.191952 2.501050 4.179384 4.816317 4.216915 21 H 2.168263 2.557458 3.972511 4.618674 4.208539 22 H 1.083242 4.216038 4.815562 4.179134 2.501396 23 H 1.085917 4.209396 4.619914 3.973059 2.556969 16 17 18 19 20 16 H 0.000000 17 O 2.823650 0.000000 18 O 4.461747 4.483523 0.000000 19 H 2.661739 4.461733 2.823707 0.000000 20 H 3.373964 5.543004 4.504875 2.278437 0.000000 21 H 4.515664 6.248692 5.379091 3.793277 1.730274 22 H 2.277642 4.505622 5.540108 3.370075 2.322188 23 H 3.792673 5.380332 6.247674 4.513588 2.867415 21 22 23 21 H 0.000000 22 H 2.868160 0.000000 23 H 2.252358 1.730251 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): 1.1894718 0.8416019 0.6479120 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 809.9988849822 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= 2.96D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000201 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000064 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) = -605.633241099 A.U. after 12 cycles NFock= 12 Conv=0.26D-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= 1.25D-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= 1.99D-02 3.42D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.41D-04 2.82D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.15D-06 2.79D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.03D-08 2.08D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.23D-10 2.34D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.41D-12 1.81D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.34D-15 9.18D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-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 0.005292212 -0.000756976 0.004074638 2 6 0.000589035 -0.000306456 0.000267825 3 6 0.000590068 0.000312272 0.000268413 4 6 0.005296436 0.000765236 0.004075228 5 6 -0.006226811 -0.000079097 -0.005518186 6 6 -0.002045958 -0.000008024 -0.001261727 7 8 -0.000368528 -0.000001498 0.000228668 8 6 -0.002046707 0.000003874 -0.001262056 9 6 -0.006224683 0.000069606 -0.005515640 10 6 0.002217418 -0.000032351 0.001319595 11 6 0.002218677 0.000035034 0.001322405 12 1 0.000769003 -0.000064481 0.000569649 13 1 0.000019111 -0.000017518 0.000005756 14 1 0.000019221 0.000017986 0.000005838 15 1 0.000769481 0.000065376 0.000569502 16 1 -0.000550174 -0.000006189 -0.000488962 17 8 0.000058361 0.000086712 0.001014283 18 8 0.000050695 -0.000088559 0.001006018 19 1 -0.000549970 0.000005285 -0.000488640 20 1 -0.000180855 0.000051415 0.000186708 21 1 0.000242468 -0.000018765 -0.000283504 22 1 -0.000180691 -0.000051353 0.000187526 23 1 0.000242192 0.000018472 -0.000283337 ------------------------------------------------------------------- Cartesian Forces: Max 0.006226811 RMS 0.001942466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.003958424 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 3.58276 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525807 -1.414600 0.471522 2 6 0 0.901374 -0.729347 1.418146 3 6 0 0.900956 0.730620 1.418076 4 6 0 1.524715 1.416160 0.471207 5 6 0 -0.467915 0.658940 -1.289247 6 6 0 -1.428958 1.141064 -0.261264 7 8 0 -1.931008 -0.001297 0.358559 8 6 0 -1.427065 -1.142580 -0.261735 9 6 0 -0.466846 -0.658438 -1.289551 10 6 0 2.493023 -0.780817 -0.507844 11 6 0 2.491867 0.782923 -0.508588 12 1 0 1.425262 -2.483127 0.421395 13 1 0 0.290335 -1.233144 2.141122 14 1 0 0.289846 1.234142 2.141187 15 1 0 1.423543 2.484629 0.421043 16 1 0 0.062986 1.331545 -1.917522 17 8 0 -1.782113 2.240843 0.017614 18 8 0 -1.778358 -2.243053 0.016757 19 1 0 0.065169 -1.329880 -1.918130 20 1 0 2.314533 -1.159409 -1.507103 21 1 0 3.485810 -1.125232 -0.234096 22 1 0 2.311758 1.160337 -1.508000 23 1 0 3.484443 1.129042 -0.236246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324986 0.000000 3 C 2.426597 1.459967 0.000000 4 C 2.830760 2.426612 1.324991 0.000000 5 C 3.372655 3.336505 3.034558 2.764625 0.000000 6 C 3.974800 3.427726 2.901232 3.055549 1.487548 7 O 3.736276 3.110493 3.110996 3.736829 2.300395 8 C 3.054687 2.900757 3.427875 3.974590 2.285000 9 C 2.764747 3.034580 3.336407 3.372023 1.317378 10 C 1.515370 2.499087 2.920324 2.592850 3.383880 11 C 2.592874 2.920434 2.499154 1.515378 3.063512 12 H 1.074417 2.084159 3.405355 3.900873 4.047592 13 H 2.084918 1.072322 2.179913 3.366173 3.990283 14 H 3.366187 2.179917 1.072324 2.084913 3.559906 15 H 3.900897 3.405366 2.084159 1.074420 3.136215 16 H 3.922842 4.009595 3.491350 2.801757 1.062536 17 O 4.950821 4.240827 3.382444 3.438162 2.436683 18 O 3.436663 3.381739 4.240891 4.950420 3.441580 19 H 2.801978 3.491507 4.009299 3.921727 2.152923 20 H 2.145266 3.277050 3.758602 3.342317 3.331046 21 H 2.103151 3.092886 3.585434 3.286643 4.464141 22 H 3.341635 3.757981 3.276727 2.145261 2.832989 23 H 3.287446 3.586484 3.093530 2.103203 4.117151 6 7 8 9 10 6 C 0.000000 7 O 1.393278 0.000000 8 C 2.283646 1.393288 0.000000 9 C 2.285003 2.300406 1.487555 0.000000 10 C 4.374514 4.574971 3.944431 3.063800 0.000000 11 C 3.944909 4.574797 4.373389 3.382515 1.563741 12 H 4.663406 4.174683 3.224826 3.136383 2.213924 13 H 3.790025 3.103118 2.954892 3.559934 3.474688 14 H 2.955456 3.104233 3.790861 3.990539 3.991418 15 H 3.226062 4.175733 4.663561 4.047045 3.559460 16 H 2.237269 3.306512 3.329141 2.152929 3.514875 17 O 1.188278 2.272796 3.413451 3.441575 5.261495 18 O 3.413448 2.272796 1.188278 2.436700 4.545112 19 H 3.329142 3.306534 2.237295 1.062538 2.860918 20 H 4.567058 4.779805 3.943448 2.834497 1.083378 21 H 5.412189 5.563847 4.912984 4.117691 1.085903 22 H 3.943054 4.778545 4.564581 3.328108 2.191175 23 H 4.913479 5.564042 5.411454 4.462871 2.168926 11 12 13 14 15 11 C 0.000000 12 H 3.559438 0.000000 13 H 3.991520 2.409975 0.000000 14 H 3.474738 4.250287 2.467285 0.000000 15 H 2.213896 4.967756 4.250255 2.409955 0.000000 16 H 2.861040 4.677398 4.806445 4.066211 2.941022 17 O 4.546353 5.724176 4.568688 3.133053 3.240127 18 O 5.259976 3.237986 3.132465 4.569633 5.724212 19 H 3.512778 2.941634 4.066643 4.806531 4.676258 20 H 2.191149 2.502426 4.172812 4.810245 4.217894 21 H 2.168946 2.553312 3.983010 4.628477 4.208712 22 H 1.083377 4.217021 4.809469 4.172546 2.502775 23 H 1.085898 4.209570 4.629701 3.983552 2.552832 16 17 18 19 20 16 H 0.000000 17 O 2.824175 0.000000 18 O 4.462032 4.483897 0.000000 19 H 2.661426 4.462020 2.824229 0.000000 20 H 3.382715 5.537959 4.499799 2.292955 0.000000 21 H 4.537115 6.256584 5.387385 3.818198 1.730204 22 H 2.292160 4.500530 5.535070 3.378838 2.319748 23 H 3.817599 5.388614 6.255566 4.535026 2.867189 21 22 23 21 H 0.000000 22 H 2.867937 0.000000 23 H 2.254276 1.730181 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): 1.1861312 0.8363432 0.6454737 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 808.6883830413 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= 2.97D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000199 0.000000 0.000002 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.634553689 A.U. after 12 cycles NFock= 12 Conv=0.24D-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= 1.25D-01 6.65D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.00D-02 3.50D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.40D-04 2.84D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.15D-06 2.79D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.00D-08 2.09D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.19D-10 2.36D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.40D-12 1.83D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.25D-15 9.20D-09. 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 0.004777488 -0.000594998 0.003623136 2 6 0.000699010 -0.000249876 0.000297926 3 6 0.000700075 0.000255456 0.000298454 4 6 0.004781384 0.000602507 0.003623615 5 6 -0.005796537 -0.000052113 -0.005037410 6 6 -0.001928735 0.000001993 -0.001177888 7 8 -0.000392038 -0.000001400 0.000127989 8 6 -0.001929553 -0.000005801 -0.001178478 9 6 -0.005794837 0.000043360 -0.005035427 10 6 0.002182586 -0.000028419 0.001297726 11 6 0.002183483 0.000030932 0.001299791 12 1 0.000686278 -0.000044237 0.000506408 13 1 0.000032878 -0.000014158 0.000010927 14 1 0.000032995 0.000014620 0.000010999 15 1 0.000686743 0.000045043 0.000506282 16 1 -0.000535749 -0.000006338 -0.000468171 17 8 -0.000008864 0.000060069 0.000937209 18 8 -0.000015906 -0.000061926 0.000929487 19 1 -0.000535586 0.000005478 -0.000467911 20 1 -0.000137821 0.000047081 0.000180157 21 1 0.000225359 -0.000018710 -0.000232859 22 1 -0.000137746 -0.000047057 0.000180848 23 1 0.000225094 0.000018492 -0.000232808 ------------------------------------------------------------------- Cartesian Forces: Max 0.005796537 RMS 0.001784390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000100 at pt 69 Maximum DWI gradient std dev = 0.003933501 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 3.85839 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538475 -1.416029 0.481005 2 6 0 0.903416 -0.729965 1.419064 3 6 0 0.903001 0.731254 1.418996 4 6 0 1.537393 1.417609 0.480692 5 6 0 -0.483462 0.658695 -1.302695 6 6 0 -1.434146 1.141023 -0.264404 7 8 0 -1.931873 -0.001300 0.358763 8 6 0 -1.432256 -1.142549 -0.264876 9 6 0 -0.482390 -0.658216 -1.302994 10 6 0 2.498947 -0.780813 -0.504241 11 6 0 2.497793 0.782926 -0.504979 12 1 0 1.446567 -2.485605 0.437002 13 1 0 0.291628 -1.233598 2.141517 14 1 0 0.291143 1.234612 2.141584 15 1 0 1.444862 2.487132 0.436646 16 1 0 0.045825 1.331365 -1.932484 17 8 0 -1.782216 2.240996 0.019497 18 8 0 -1.778475 -2.243210 0.018624 19 1 0 0.048013 -1.329727 -1.933085 20 1 0 2.310497 -1.158206 -1.502273 21 1 0 3.494111 -1.126221 -0.240667 22 1 0 2.307721 1.159133 -1.503150 23 1 0 3.492735 1.130027 -0.242819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324363 0.000000 3 C 2.427854 1.461219 0.000000 4 C 2.833638 2.427868 1.324368 0.000000 5 C 3.402102 3.355560 3.055347 2.800049 0.000000 6 C 3.991319 3.434946 2.909296 3.075990 1.488116 7 O 3.749629 3.113528 3.114040 3.750197 2.300854 8 C 3.075121 2.908822 3.435111 3.991127 2.285117 9 C 2.800148 3.055357 3.355468 3.401487 1.316912 10 C 1.515492 2.499481 2.920998 2.593788 3.406535 11 C 2.593812 2.921099 2.499542 1.515500 3.088636 12 H 1.074419 2.083682 3.407045 3.904515 4.078993 13 H 2.084516 1.072319 2.180930 3.367368 4.005513 14 H 3.367380 2.180934 1.072321 2.084511 3.576975 15 H 3.904535 3.407055 2.083683 1.074422 3.175992 16 H 3.949824 4.027086 3.511026 2.838244 1.062668 17 O 4.961230 4.242407 3.383535 3.451155 2.436930 18 O 3.449664 3.382851 4.242498 4.960855 3.441510 19 H 2.838442 3.511172 4.026796 3.948724 2.152599 20 H 2.143801 3.270700 3.752987 3.341356 3.338738 21 H 2.104593 3.102165 3.594238 3.289404 4.487196 22 H 3.340669 3.752346 3.270360 2.143792 2.842767 23 H 3.290206 3.595275 3.102800 2.104646 4.141937 6 7 8 9 10 6 C 0.000000 7 O 1.393186 0.000000 8 C 2.283573 1.393196 0.000000 9 C 2.285120 2.300864 1.488124 0.000000 10 C 4.384085 4.580894 3.955061 3.088917 0.000000 11 C 3.955536 4.580721 4.382966 3.405174 1.563739 12 H 4.684326 4.194252 3.253314 3.176131 2.213539 13 H 3.795468 3.104953 2.961553 3.576985 3.475242 14 H 2.962120 3.106079 3.796320 4.005779 3.992082 15 H 3.254562 4.195319 4.684499 4.078464 3.560313 16 H 2.238088 3.307128 3.329548 2.152604 3.538218 17 O 1.188147 2.272749 3.413462 3.441506 5.266307 18 O 3.413458 2.272748 1.188147 2.436947 4.550641 19 H 3.329549 3.307149 2.238113 1.062670 2.889633 20 H 4.565208 4.774892 3.942029 2.844279 1.083516 21 H 5.424821 5.573695 4.926454 4.142479 1.085877 22 H 3.941623 4.773623 4.562728 3.335797 2.190383 23 H 4.926941 5.573884 5.424079 4.485912 2.169623 11 12 13 14 15 11 C 0.000000 12 H 3.560294 0.000000 13 H 3.992177 2.409725 0.000000 14 H 3.475287 4.252130 2.468210 0.000000 15 H 2.213514 4.972737 4.252102 2.409707 0.000000 16 H 2.889758 4.705932 4.820471 4.082593 2.984272 17 O 4.551870 5.739347 4.569092 3.132871 3.263224 18 O 5.264801 3.261087 3.132302 4.570067 5.739406 19 H 3.536129 2.984848 4.083009 4.820567 4.704809 20 H 2.190358 2.503827 4.166379 4.804275 4.218675 21 H 2.169644 2.549430 3.992772 4.637634 4.208860 22 H 1.083515 4.217806 4.803477 4.166097 2.504179 23 H 1.085871 4.209721 4.638843 3.993308 2.548959 16 17 18 19 20 16 H 0.000000 17 O 2.824782 0.000000 18 O 4.462340 4.484207 0.000000 19 H 2.661093 4.462329 2.824831 0.000000 20 H 3.392902 5.533593 4.495559 2.309513 0.000000 21 H 4.559896 6.264620 5.395837 3.844644 1.730207 22 H 2.308715 4.496272 5.530707 3.389034 2.317341 23 H 3.844047 5.397052 6.263604 4.557795 2.867040 21 22 23 21 H 0.000000 22 H 2.867792 0.000000 23 H 2.256250 1.730185 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): 1.1828970 0.8309766 0.6429663 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 807.3739423229 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= 2.97D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000196 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000058 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) = -605.635757696 A.U. after 12 cycles NFock= 12 Conv=0.22D-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= 1.25D-01 6.70D-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= 2.00D-02 3.55D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.40D-04 2.86D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.14D-06 2.78D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.98D-08 2.10D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.15D-10 2.37D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.38D-12 1.85D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.17D-15 9.20D-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 0.004300651 -0.000465996 0.003210861 2 6 0.000794011 -0.000204432 0.000327177 3 6 0.000795143 0.000209769 0.000327682 4 6 0.004304290 0.000472816 0.003211280 5 6 -0.005387224 -0.000031914 -0.004588152 6 6 -0.001813839 0.000008531 -0.001095220 7 8 -0.000411356 -0.000001321 0.000051522 8 6 -0.001814716 -0.000012036 -0.001096010 9 6 -0.005385889 0.000023854 -0.004586650 10 6 0.002130531 -0.000025775 0.001267058 11 6 0.002131068 0.000028151 0.001268421 12 1 0.000607321 -0.000029119 0.000446056 13 1 0.000043569 -0.000011203 0.000014759 14 1 0.000043702 0.000011656 0.000014831 15 1 0.000607776 0.000029840 0.000445955 16 1 -0.000517187 -0.000006557 -0.000442909 17 8 -0.000062949 0.000037788 0.000851470 18 8 -0.000069435 -0.000039641 0.000844290 19 1 -0.000517061 0.000005745 -0.000442705 20 1 -0.000098861 0.000042563 0.000171871 21 1 0.000209797 -0.000017988 -0.000186982 22 1 -0.000098882 -0.000042576 0.000172447 23 1 0.000209540 0.000017845 -0.000187053 ------------------------------------------------------------------- Cartesian Forces: Max 0.005387224 RMS 0.001637339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 68 Maximum DWI gradient std dev = 0.003868563 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 4.13401 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550909 -1.417247 0.490159 2 6 0 0.905910 -0.730514 1.420151 3 6 0 0.905498 0.731818 1.420084 4 6 0 1.549838 1.418847 0.489847 5 6 0 -0.499223 0.658497 -1.316054 6 6 0 -1.439468 1.140989 -0.267584 7 8 0 -1.932856 -0.001303 0.358838 8 6 0 -1.437580 -1.142526 -0.268060 9 6 0 -0.498148 -0.658041 -1.316349 10 6 0 2.505247 -0.780812 -0.500413 11 6 0 2.504094 0.782931 -0.501148 12 1 0 1.467098 -2.487707 0.451954 13 1 0 0.293382 -1.233993 2.142080 14 1 0 0.292902 1.235022 2.142149 15 1 0 1.465409 2.489260 0.451595 16 1 0 0.027842 1.331184 -1.947917 17 8 0 -1.782437 2.241120 0.021351 18 8 0 -1.778710 -2.243338 0.020462 19 1 0 0.030033 -1.329573 -1.948512 20 1 0 2.307412 -1.157030 -1.497223 21 1 0 3.502495 -1.127216 -0.246330 22 1 0 2.304631 1.157956 -1.498082 23 1 0 3.501111 1.131020 -0.248488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323824 0.000000 3 C 2.428949 1.462332 0.000000 4 C 2.836094 2.428962 1.323829 0.000000 5 C 3.431350 3.374991 3.076536 2.835148 0.000000 6 C 4.007630 3.442639 2.917963 3.096265 1.488673 7 O 3.762814 3.117166 3.117686 3.763396 2.301283 8 C 3.095390 2.917491 3.442820 4.007459 2.285277 9 C 2.835225 3.076534 3.374907 3.430751 1.316538 10 C 1.515600 2.499794 2.921566 2.594594 3.429828 11 C 2.594616 2.921660 2.499850 1.515607 3.114397 12 H 1.074416 2.083282 3.408521 3.907614 4.109851 13 H 2.084178 1.072317 2.181829 3.368399 4.020998 14 H 3.368410 2.181832 1.072319 2.084174 3.594303 15 H 3.907632 3.408530 2.083284 1.074419 3.214974 16 H 3.977163 4.045427 3.531707 2.875214 1.062806 17 O 4.971381 4.244344 3.385180 3.464056 2.437209 18 O 3.462573 3.384516 4.244463 4.971031 3.441512 19 H 2.875390 3.531843 4.045147 3.976080 2.152333 20 H 2.142358 3.264536 3.747504 3.340285 3.347560 21 H 2.105997 3.110753 3.602407 3.291999 4.510746 22 H 3.339591 3.746841 3.264178 2.142344 2.853803 23 H 3.292803 3.603433 3.111382 2.106050 4.167212 6 7 8 9 10 6 C 0.000000 7 O 1.393078 0.000000 8 C 2.283516 1.393087 0.000000 9 C 2.285279 2.301292 1.488681 0.000000 10 C 4.394121 4.587233 3.966196 3.114675 0.000000 11 C 3.966665 4.587061 4.393007 3.428470 1.563743 12 H 4.704604 4.213142 3.281019 3.215084 2.213199 13 H 3.801287 3.107348 2.968731 3.594297 3.475699 14 H 2.969303 3.108488 3.802159 4.021276 3.992642 15 H 3.282280 4.214227 4.704797 4.109341 3.561032 16 H 2.238904 3.307715 3.329959 2.152338 3.562770 17 O 1.188024 2.272660 3.413466 3.441508 5.271484 18 O 3.413462 2.272659 1.188023 2.437226 4.556597 19 H 3.329959 3.307733 2.238927 1.062808 2.919728 20 H 4.564209 4.770801 3.941576 2.855323 1.083656 21 H 5.437665 5.583633 4.940147 4.167759 1.085845 22 H 3.941153 4.769521 4.561723 3.344614 2.189614 23 H 4.940626 5.583816 5.436917 4.509450 2.170325 11 12 13 14 15 11 C 0.000000 12 H 3.561017 0.000000 13 H 3.992729 2.409550 0.000000 14 H 3.475741 4.253729 2.469015 0.000000 15 H 2.213175 4.976967 4.253704 2.409534 0.000000 16 H 2.919854 4.734424 4.835154 4.099774 3.027441 17 O 4.557814 5.753843 4.569784 3.133218 3.285603 18 O 5.269990 3.283470 3.132667 4.570790 5.753926 19 H 3.560690 3.027981 4.100174 4.835262 4.733318 20 H 2.189589 2.505219 4.160140 4.798457 4.219276 21 H 2.170346 2.545855 4.001788 4.646126 4.209005 22 H 1.083654 4.218408 4.797637 4.159841 2.505575 23 H 1.085839 4.209871 4.647325 4.002320 2.545391 16 17 18 19 20 16 H 0.000000 17 O 2.825440 0.000000 18 O 4.462661 4.484459 0.000000 19 H 2.660758 4.462652 2.825487 0.000000 20 H 3.404522 5.529951 4.492196 2.328065 0.000000 21 H 4.583923 6.272787 5.404446 3.872514 1.730274 22 H 2.327258 4.492889 5.527065 3.400659 2.314987 23 H 3.871915 5.405647 6.271773 4.581810 2.866955 21 22 23 21 H 0.000000 22 H 2.867712 0.000000 23 H 2.258237 1.730253 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): 1.1797642 0.8255106 0.6403897 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 806.0557933797 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000194 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000055 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) = -605.636860718 A.U. after 12 cycles NFock= 12 Conv=0.20D-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= 1.25D-01 6.75D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.01D-02 3.57D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.39D-04 2.88D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.14D-06 2.77D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.96D-08 2.11D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.12D-10 2.38D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.36D-12 1.86D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.10D-15 9.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 468 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003862451 -0.000363965 0.002837142 2 6 0.000872133 -0.000167605 0.000354830 3 6 0.000873364 0.000172697 0.000355347 4 6 0.003865894 0.000370156 0.002837541 5 6 -0.004999650 -0.000016897 -0.004170611 6 6 -0.001702466 0.000012744 -0.001015307 7 8 -0.000424825 -0.000001254 -0.000004219 8 6 -0.001703389 -0.000015981 -0.001016246 9 6 -0.004998626 0.000009486 -0.004169517 10 6 0.002065001 -0.000023699 0.001228634 11 6 0.002065174 0.000025956 0.001229333 12 1 0.000533815 -0.000018273 0.000389818 13 1 0.000051866 -0.000008715 0.000017749 14 1 0.000052022 0.000009157 0.000017828 15 1 0.000534264 0.000018914 0.000389745 16 1 -0.000495774 -0.000006823 -0.000414909 17 8 -0.000106080 0.000020143 0.000760813 18 8 -0.000112063 -0.000021979 0.000754163 19 1 -0.000495682 0.000006061 -0.000414757 20 1 -0.000064211 0.000038004 0.000162260 21 1 0.000195687 -0.000016845 -0.000146088 22 1 -0.000064334 -0.000038053 0.000162734 23 1 0.000195429 0.000016774 -0.000146283 ------------------------------------------------------------------- Cartesian Forces: Max 0.004999650 RMS 0.001501199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000120 at pt 68 Maximum DWI gradient std dev = 0.003766115 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 4.40964 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.563099 -1.418285 0.498980 2 6 0 0.908866 -0.731003 1.421421 3 6 0 0.908459 0.732323 1.421356 4 6 0 1.562039 1.419904 0.498669 5 6 0 -0.515192 0.658335 -1.329311 6 6 0 -1.444920 1.140959 -0.270801 7 8 0 -1.933957 -0.001306 0.358806 8 6 0 -1.443036 -1.142508 -0.271279 9 6 0 -0.514113 -0.657903 -1.329602 10 6 0 2.511906 -0.780814 -0.496371 11 6 0 2.510753 0.782941 -0.497104 12 1 0 1.486780 -2.489478 0.466190 13 1 0 0.295583 -1.234331 2.142812 14 1 0 0.295111 1.235377 2.142885 15 1 0 1.485108 2.491055 0.465828 16 1 0 0.009110 1.331007 -1.963718 17 8 0 -1.782775 2.241219 0.023149 18 8 0 -1.779062 -2.243441 0.022244 19 1 0 0.011304 -1.329426 -1.964308 20 1 0 2.305316 -1.155892 -1.491987 21 1 0 3.510969 -1.128198 -0.251059 22 1 0 2.302526 1.156815 -1.492831 23 1 0 3.509576 1.132003 -0.253228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323358 0.000000 3 C 2.429907 1.463326 0.000000 4 C 2.838189 2.429919 1.323362 0.000000 5 C 3.460388 3.394808 3.098132 2.869910 0.000000 6 C 4.023738 3.450821 2.927246 3.116359 1.489216 7 O 3.775828 3.121417 3.121946 3.776425 2.301686 8 C 3.115477 2.926775 3.451019 4.023587 2.285467 9 C 2.869966 3.098119 3.394733 3.459808 1.316239 10 C 1.515693 2.500029 2.922038 2.595286 3.453731 11 C 2.595308 2.922124 2.500080 1.515700 3.140770 12 H 1.074409 2.082952 3.409810 3.910242 4.140102 13 H 2.083895 1.072315 2.182623 3.369285 4.036728 14 H 3.369294 2.182626 1.072317 2.083892 3.611885 15 H 3.910258 3.409819 2.082953 1.074412 3.253088 16 H 4.004793 4.064556 3.553305 2.912532 1.062945 17 O 4.981291 4.246669 3.387402 3.476847 2.437506 18 O 3.475371 3.386757 4.246817 4.980967 3.441565 19 H 2.912687 3.553433 4.064285 4.003729 2.152118 20 H 2.140954 3.258612 3.742210 3.339147 3.357551 21 H 2.107345 3.118636 3.609927 3.294426 4.534787 22 H 3.338443 3.741525 3.258237 2.140937 2.866139 23 H 3.295232 3.610946 3.119260 2.107400 4.192978 6 7 8 9 10 6 C 0.000000 7 O 1.392958 0.000000 8 C 2.283468 1.392965 0.000000 9 C 2.285469 2.301695 1.489223 0.000000 10 C 4.404607 4.593980 3.977820 3.141047 0.000000 11 C 3.978283 4.593808 4.403498 3.452376 1.563756 12 H 4.724203 4.231309 3.307871 3.253170 2.212903 13 H 3.807477 3.110285 2.976418 3.611861 3.476068 14 H 2.976995 3.111441 3.808370 4.037019 3.993104 15 H 3.309145 4.232413 4.724418 4.139613 3.561639 16 H 2.239708 3.308275 3.330368 2.152122 3.588438 17 O 1.187908 2.272540 3.413461 3.441562 5.277014 18 O 3.413457 2.272540 1.187907 2.437522 4.562965 19 H 3.330369 3.308293 2.239730 1.062947 2.951071 20 H 4.564109 4.767592 3.942137 2.867672 1.083797 21 H 5.450715 5.593660 4.954066 4.193533 1.085808 22 H 3.941695 4.766297 4.561612 3.354594 2.188876 23 H 4.954535 5.593837 5.449962 4.533477 2.171021 11 12 13 14 15 11 C 0.000000 12 H 3.561626 0.000000 13 H 3.993184 2.409441 0.000000 14 H 3.476106 4.255107 2.469708 0.000000 15 H 2.212881 4.980534 4.255084 2.409427 0.000000 16 H 2.951195 4.762780 4.850424 4.117661 3.070338 17 O 4.564168 5.767649 4.570776 3.134104 3.307180 18 O 5.275531 3.305049 3.133571 4.571815 5.767757 19 H 3.586366 3.070842 4.118044 4.850546 4.761694 20 H 2.188852 2.506573 4.154147 4.792848 4.219717 21 H 2.171042 2.542610 4.010060 4.653944 4.209161 22 H 1.083796 4.218846 4.792004 4.153832 2.506934 23 H 1.085802 4.210034 4.655136 4.010590 2.542152 16 17 18 19 20 16 H 0.000000 17 O 2.826125 0.000000 18 O 4.462991 4.484662 0.000000 19 H 2.660434 4.462982 2.826168 0.000000 20 H 3.417567 5.527069 4.489744 2.348551 0.000000 21 H 4.609111 6.281074 5.413214 3.901713 1.730395 22 H 2.347730 4.490414 5.524179 3.413705 2.312709 23 H 3.901107 5.414400 6.280063 4.606987 2.866920 21 22 23 21 H 0.000000 22 H 2.867685 0.000000 23 H 2.260203 1.730376 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): 1.1767272 0.8199548 0.6377445 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 804.7342319253 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000192 0.000000 0.000009 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.637870410 A.U. after 11 cycles NFock= 11 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= 1.25D-01 6.80D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.02D-02 3.60D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.39D-04 2.90D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.15D-06 2.76D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.93D-08 2.12D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.09D-10 2.39D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.35D-12 1.87D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.03D-15 9.22D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-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 0.003462795 -0.000283715 0.002500760 2 6 0.000932503 -0.000137508 0.000379832 3 6 0.000933857 0.000142351 0.000380394 4 6 0.003466092 0.000289333 0.002501173 5 6 -0.004633873 -0.000005833 -0.003784306 6 6 -0.001595201 0.000015431 -0.000939047 7 8 -0.000431514 -0.000001195 -0.000042874 8 6 -0.001596155 -0.000018425 -0.000940095 9 6 -0.004633112 -0.000000971 -0.003783556 10 6 0.001989125 -0.000021755 0.001183620 11 6 0.001988926 0.000023904 0.001183689 12 1 0.000466736 -0.000010825 0.000338422 13 1 0.000058228 -0.000006689 0.000020159 14 1 0.000058412 0.000007118 0.000020253 15 1 0.000467182 0.000011391 0.000338382 16 1 -0.000472478 -0.000007122 -0.000385506 17 8 -0.000140448 0.000006759 0.000668577 18 8 -0.000145966 -0.000008568 0.000662435 19 1 -0.000472416 0.000006410 -0.000385399 20 1 -0.000033970 0.000033516 0.000151736 21 1 0.000182871 -0.000015457 -0.000110224 22 1 -0.000034201 -0.000033604 0.000152121 23 1 0.000182607 0.000015454 -0.000110548 ------------------------------------------------------------------- Cartesian Forces: Max 0.004633873 RMS 0.001375624 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000121 at pt 68 Maximum DWI gradient std dev = 0.003635372 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 4.68527 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.575035 -1.419169 0.507466 2 6 0 0.912287 -0.731440 1.422888 3 6 0 0.911885 0.732778 1.422825 4 6 0 1.573987 1.420808 0.507156 5 6 0 -0.531356 0.658205 -1.342449 6 6 0 -1.450499 1.140931 -0.274048 7 8 0 -1.935169 -0.001309 0.358688 8 6 0 -1.448619 -1.142491 -0.274530 9 6 0 -0.530276 -0.657797 -1.342738 10 6 0 2.518908 -0.780821 -0.492129 11 6 0 2.517754 0.782956 -0.492863 12 1 0 1.505572 -2.490961 0.479667 13 1 0 0.298225 -1.234617 2.143718 14 1 0 0.297761 1.235682 2.143796 15 1 0 1.503917 2.492562 0.479305 16 1 0 -0.010297 1.330841 -1.979792 17 8 0 -1.783228 2.241298 0.024865 18 8 0 -1.779529 -2.243524 0.023944 19 1 0 -0.008101 -1.329289 -1.980378 20 1 0 2.304233 -1.154803 -1.486600 21 1 0 3.519536 -1.129153 -0.254844 22 1 0 2.301428 1.155720 -1.487433 23 1 0 3.518134 1.132961 -0.257030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322952 0.000000 3 C 2.430746 1.464219 0.000000 4 C 2.839977 2.430758 1.322956 0.000000 5 C 3.489205 3.415012 3.120136 2.904320 0.000000 6 C 4.039645 3.459498 2.937146 3.136260 1.489741 7 O 3.788666 3.126278 3.126817 3.789279 2.302068 8 C 3.135371 2.936676 3.459715 4.039515 2.285678 9 C 2.904355 3.120112 3.414948 3.488643 1.316002 10 C 1.515775 2.500191 2.922423 2.595885 3.478211 11 C 2.595906 2.922502 2.500238 1.515780 3.167717 12 H 1.074400 2.082682 3.410939 3.912464 4.169704 13 H 2.083657 1.072313 2.183325 3.370043 4.052695 14 H 3.370050 2.183328 1.072315 2.083654 3.629713 15 H 3.912479 3.410948 2.082684 1.074403 3.290287 16 H 4.032652 4.084409 3.575738 2.950078 1.063084 17 O 4.990977 4.249405 3.390215 3.489513 2.437809 18 O 3.488044 3.389589 4.249583 4.990681 3.441656 19 H 2.950214 3.575857 4.084150 4.031608 2.151948 20 H 2.139607 3.252978 3.737158 3.337977 3.368730 21 H 2.108627 3.125813 3.616794 3.296681 4.559305 22 H 3.337262 3.736449 3.252585 2.139586 2.879794 23 H 3.297492 3.617811 3.126435 2.108683 4.219230 6 7 8 9 10 6 C 0.000000 7 O 1.392829 0.000000 8 C 2.283423 1.392836 0.000000 9 C 2.285680 2.302076 1.489748 0.000000 10 C 4.415528 4.601123 3.989915 3.167995 0.000000 11 C 3.990371 4.600949 4.414422 3.476858 1.563778 12 H 4.743109 4.248729 3.333831 3.290339 2.212649 13 H 3.814035 3.113748 2.984606 3.629671 3.476356 14 H 2.985190 3.114921 3.814951 4.053002 3.993479 15 H 3.335120 4.249853 4.743347 4.169237 3.562152 16 H 2.240493 3.308813 3.330774 2.151951 3.615127 17 O 1.187798 2.272402 3.413448 3.441653 5.282884 18 O 3.413444 2.272401 1.187797 2.437824 4.569725 19 H 3.330774 3.308829 2.240513 1.063086 2.983534 20 H 4.564941 4.765308 3.943749 2.881345 1.083938 21 H 5.463964 5.603772 4.968212 4.219795 1.085770 22 H 3.943283 4.763993 4.562429 3.365758 2.188177 23 H 4.968669 5.603944 5.463206 4.557982 2.171701 11 12 13 14 15 11 C 0.000000 12 H 3.562142 0.000000 13 H 3.993553 2.409388 0.000000 14 H 3.476392 4.256289 2.470299 0.000000 15 H 2.212629 4.983523 4.256269 2.409376 0.000000 16 H 2.983652 4.790926 4.866220 4.136173 3.112812 17 O 4.570913 5.780772 4.572086 3.135546 3.327908 18 O 5.281411 3.325777 3.135028 4.573159 5.780907 19 H 3.613063 3.113280 4.136540 4.866357 4.789862 20 H 2.188153 2.507865 4.148451 4.787496 4.220018 21 H 2.171723 2.539701 4.017595 4.661089 4.209336 22 H 1.083937 4.219142 4.786626 4.148120 2.508231 23 H 1.085763 4.210219 4.662278 4.018124 2.539246 16 17 18 19 20 16 H 0.000000 17 O 2.826811 0.000000 18 O 4.463320 4.484824 0.000000 19 H 2.660131 4.463313 2.826851 0.000000 20 H 3.432013 5.524976 4.488225 2.370897 0.000000 21 H 4.635379 6.289474 5.422143 3.932143 1.730562 22 H 2.370055 4.488868 5.522077 3.428147 2.310525 23 H 3.931525 5.423312 6.288468 4.633242 2.866925 21 22 23 21 H 0.000000 22 H 2.867701 0.000000 23 H 2.262115 1.730543 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): 1.1737814 0.8143193 0.6350320 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 803.4097358229 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= 2.99D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000192 0.000000 0.000013 Rot= 1.000000 0.000000 -0.000048 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) = -605.638794255 A.U. after 11 cycles NFock= 11 Conv=0.86D-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= 1.25D-01 6.84D-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= 2.02D-02 3.55D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.39D-04 2.91D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.15D-06 2.76D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.92D-08 2.13D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.06D-10 2.39D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.34D-12 1.88D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.97D-15 9.24D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003100896 -0.000220917 0.002200074 2 6 0.000975159 -0.000112786 0.000400988 3 6 0.000976654 0.000117382 0.000401621 4 6 0.003104094 0.000226015 0.002200529 5 6 -0.004289514 0.000002180 -0.003428320 6 6 -0.001492184 0.000017048 -0.000866896 7 8 -0.000431187 -0.000001141 -0.000067897 8 6 -0.001493153 -0.000019825 -0.000868017 9 6 -0.004288973 -0.000008415 -0.003427857 10 6 0.001905578 -0.000019792 0.001133257 11 6 0.001904996 0.000021837 0.001132726 12 1 0.000406519 -0.000005937 0.000292235 13 1 0.000062919 -0.000005096 0.000022155 14 1 0.000063136 0.000005512 0.000022269 15 1 0.000406967 0.000006436 0.000292228 16 1 -0.000448081 -0.000007450 -0.000355714 17 8 -0.000168084 -0.000002996 0.000577626 18 8 -0.000173167 0.000001224 0.000571966 19 1 -0.000448046 0.000006789 -0.000355645 20 1 -0.000008109 0.000029206 0.000140715 21 1 0.000171157 -0.000013953 -0.000079304 22 1 -0.000008455 -0.000029336 0.000141021 23 1 0.000170879 0.000014016 -0.000079760 ------------------------------------------------------------------- Cartesian Forces: Max 0.004289514 RMS 0.001260113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 68 Maximum DWI gradient std dev = 0.003496012 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 4.96089 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.586714 -1.419924 0.515618 2 6 0 0.916167 -0.731834 1.424558 3 6 0 0.915771 0.733189 1.424498 4 6 0 1.585679 1.421582 0.515311 5 6 0 -0.547703 0.658100 -1.355453 6 6 0 -1.456201 1.140903 -0.277321 7 8 0 -1.936484 -0.001312 0.358504 8 6 0 -1.454325 -1.142474 -0.277807 9 6 0 -0.546621 -0.657715 -1.355740 10 6 0 2.526233 -0.780833 -0.487703 11 6 0 2.525076 0.782975 -0.488440 12 1 0 1.523458 -2.492198 0.492370 13 1 0 0.301296 -1.234858 2.144804 14 1 0 0.300843 1.235942 2.144887 15 1 0 1.521824 2.493822 0.492007 16 1 0 -0.030313 1.330689 -1.996052 17 8 0 -1.783796 2.241360 0.026476 18 8 0 -1.780111 -2.243591 0.025538 19 1 0 -0.028116 -1.329165 -1.996636 20 1 0 2.304168 -1.153769 -1.481096 21 1 0 3.528201 -1.130066 -0.257690 22 1 0 2.301342 1.154680 -1.481920 23 1 0 3.526789 1.133882 -0.259902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322601 0.000000 3 C 2.431486 1.465023 0.000000 4 C 2.841506 2.431497 1.322604 0.000000 5 C 3.517787 3.435592 3.142534 2.938363 0.000000 6 C 4.055357 3.468669 2.947655 3.155959 1.490246 7 O 3.801324 3.131732 3.132282 3.801953 2.302430 8 C 3.155063 2.947185 3.468906 4.055248 2.285902 9 C 2.938378 3.142499 3.435540 3.517245 1.315816 10 C 1.515845 2.500291 2.922733 2.596404 3.503228 11 C 2.596424 2.922806 2.500335 1.515850 3.195196 12 H 1.074390 2.082464 3.411930 3.914341 4.198635 13 H 2.083458 1.072312 2.183948 3.370691 4.068892 14 H 3.370698 2.183951 1.072314 2.083455 3.647782 15 H 3.914354 3.411938 2.082466 1.074392 3.326548 16 H 4.060682 4.104923 3.598923 2.987748 1.063220 17 O 5.000460 4.252566 3.393628 3.502051 2.438107 18 O 3.500589 3.393019 4.252775 5.000192 3.441770 19 H 2.987864 3.599033 4.104679 4.059658 2.151816 20 H 2.138328 3.247676 3.732390 3.336810 3.381099 21 H 2.109833 3.132295 3.623019 3.298762 4.584280 22 H 3.336081 3.731656 3.247264 2.138303 2.894762 23 H 3.299582 3.624038 3.132918 2.109890 4.245949 6 7 8 9 10 6 C 0.000000 7 O 1.392696 0.000000 8 C 2.283378 1.392702 0.000000 9 C 2.285903 2.302437 1.490253 0.000000 10 C 4.426863 4.608640 4.002459 3.195478 0.000000 11 C 4.002905 4.608463 4.425760 3.501874 1.563809 12 H 4.761325 4.265398 3.358886 3.326569 2.212435 13 H 3.820959 3.117717 2.993290 3.647721 3.476576 14 H 2.993882 3.118909 3.821901 4.069218 3.993780 15 H 3.360191 4.266545 4.761588 4.198193 3.562588 16 H 2.241252 3.309328 3.331172 2.151819 3.642742 17 O 1.187694 2.272254 3.413425 3.441768 5.289082 18 O 3.413422 2.272253 1.187693 2.438120 4.576864 19 H 3.331173 3.309343 2.241271 1.063222 3.016992 20 H 4.566724 4.763970 3.946428 2.896339 1.084077 21 H 5.477404 5.613961 4.982582 4.246529 1.085730 22 H 3.945932 4.762630 4.564190 3.378105 2.187522 23 H 4.983025 5.614129 5.476642 4.582942 2.172358 11 12 13 14 15 11 C 0.000000 12 H 3.562581 0.000000 13 H 3.993848 2.409382 0.000000 14 H 3.476608 4.257303 2.470800 0.000000 15 H 2.212416 4.986019 4.257285 2.409371 0.000000 16 H 3.017100 4.818808 4.882488 4.155241 3.154750 17 O 4.578035 5.793234 4.573731 3.137556 3.347772 18 O 5.287619 3.345640 3.137050 4.574841 5.793397 19 H 3.640684 3.155182 4.155590 4.882644 4.817768 20 H 2.187498 2.509077 4.143094 4.782446 4.220204 21 H 2.172380 2.537122 4.024410 4.667570 4.209532 22 H 1.084077 4.219317 4.781548 4.142744 2.509450 23 H 1.085723 4.210428 4.668763 4.024941 2.536669 16 17 18 19 20 16 H 0.000000 17 O 2.827481 0.000000 18 O 4.463643 4.484953 0.000000 19 H 2.659855 4.463637 2.827517 0.000000 20 H 3.447827 5.523688 4.487649 2.395014 0.000000 21 H 4.662643 6.297982 5.431237 3.963706 1.730764 22 H 2.394144 4.488261 5.520774 3.443950 2.308451 23 H 3.963070 5.432388 6.296983 4.660493 2.866961 21 22 23 21 H 0.000000 22 H 2.867750 0.000000 23 H 2.263950 1.730746 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): 1.1709228 0.8086146 0.6322545 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 802.0830078081 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= 2.99D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000192 0.000000 0.000017 Rot= 1.000000 0.000000 -0.000044 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) = -605.639639408 A.U. after 11 cycles NFock= 11 Conv=0.79D-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= 1.25D-01 6.89D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.03D-02 3.50D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.40D-04 2.93D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.16D-06 2.74D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.90D-08 2.14D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.03D-10 2.40D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-12 1.89D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.91D-15 9.24D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002775354 -0.000171969 0.001933111 2 6 0.001000770 -0.000092368 0.000417295 3 6 0.001002422 0.000096720 0.000418024 4 6 0.002778493 0.000176595 0.001933631 5 6 -0.003965992 0.000007900 -0.003101417 6 6 -0.001393562 0.000017963 -0.000799050 7 8 -0.000424041 -0.000001089 -0.000082388 8 6 -0.001394533 -0.000020538 -0.000800217 9 6 -0.003965632 -0.000013603 -0.003101189 10 6 0.001816673 -0.000017721 0.001078861 11 6 0.001815692 0.000019662 0.001077754 12 1 0.000353212 -0.000002927 0.000251312 13 1 0.000066178 -0.000003860 0.000023726 14 1 0.000066431 0.000004261 0.000023866 15 1 0.000353666 0.000003364 0.000251340 16 1 -0.000423128 -0.000007789 -0.000326288 17 8 -0.000190583 -0.000009954 0.000490303 18 8 -0.000195257 0.000008225 0.000485092 19 1 -0.000423118 0.000007179 -0.000326251 20 1 0.000013491 0.000025150 0.000129554 21 1 0.000160368 -0.000012419 -0.000053132 22 1 0.000013025 -0.000025326 0.000129790 23 1 0.000160070 0.000012545 -0.000053724 ------------------------------------------------------------------- Cartesian Forces: Max 0.003965992 RMS 0.001154075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000115 at pt 68 Maximum DWI gradient std dev = 0.003364538 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 5.23652 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.598139 -1.420568 0.523445 2 6 0 0.920489 -0.732189 1.426433 3 6 0 0.920101 0.733562 1.426377 4 6 0 1.597117 1.422246 0.523140 5 6 0 -0.564215 0.658017 -1.368306 6 6 0 -1.462018 1.140874 -0.280615 7 8 0 -1.937889 -0.001316 0.358273 8 6 0 -1.460146 -1.142456 -0.281106 9 6 0 -0.563132 -0.657655 -1.368593 10 6 0 2.533860 -0.780850 -0.483113 11 6 0 2.532698 0.782999 -0.483855 12 1 0 1.540451 -2.493226 0.504299 13 1 0 0.304783 -1.235060 2.146071 14 1 0 0.304345 1.236165 2.146163 15 1 0 1.538840 2.494873 0.503939 16 1 0 -0.050868 1.330552 -2.012422 17 8 0 -1.784483 2.241410 0.027962 18 8 0 -1.780813 -2.243646 0.027008 19 1 0 -0.048671 -1.329058 -2.013005 20 1 0 2.305110 -1.152799 -1.475508 21 1 0 3.536966 -1.130929 -0.259620 22 1 0 2.302254 1.153700 -1.476326 23 1 0 3.535543 1.134756 -0.261866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322294 0.000000 3 C 2.432139 1.465751 0.000000 4 C 2.842814 2.432150 1.322298 0.000000 5 C 3.546126 3.456528 3.165305 2.972031 0.000000 6 C 4.070879 3.478321 2.958752 3.175452 1.490729 7 O 3.813797 3.137749 3.138312 3.814443 2.302775 8 C 3.174548 2.958282 3.478580 4.070794 2.286132 9 C 2.972025 3.165258 3.456490 3.545605 1.315672 10 C 1.515907 2.500340 2.922980 2.596856 3.528735 11 C 2.596876 2.923049 2.500380 1.515911 3.223157 12 H 1.074378 2.082291 3.412803 3.915927 4.226890 13 H 2.083290 1.072312 2.184502 3.371247 4.085308 14 H 3.371253 2.184504 1.072314 2.083288 3.666079 15 H 3.915938 3.412811 2.082293 1.074380 3.361872 16 H 4.088828 4.126035 3.622778 3.025448 1.063351 17 O 5.009762 4.256159 3.397638 3.514463 2.438392 18 O 3.513007 3.397047 4.256400 5.009523 3.441898 19 H 3.025547 3.622880 4.125806 4.087826 2.151718 20 H 2.137129 3.242738 3.727941 3.335671 3.394639 21 H 2.110955 3.138108 3.628622 3.300671 4.609685 22 H 3.334924 3.727179 3.242306 2.137101 2.911016 23 H 3.301504 3.629648 3.138735 2.111014 4.273114 6 7 8 9 10 6 C 0.000000 7 O 1.392562 0.000000 8 C 2.283331 1.392567 0.000000 9 C 2.286132 2.302782 1.490736 0.000000 10 C 4.438589 4.616508 4.015427 3.223447 0.000000 11 C 4.015860 4.616327 4.437486 3.527379 1.563849 12 H 4.778869 4.281330 3.383050 3.361860 2.212256 13 H 3.828244 3.122166 3.002455 3.665997 3.476737 14 H 3.003059 3.123383 3.829216 4.085655 3.994017 15 H 3.384374 4.282502 4.779160 4.226475 3.562961 16 H 2.241981 3.309821 3.331560 2.151720 3.671189 17 O 1.187596 2.272105 3.413395 3.441896 5.295596 18 O 3.413392 2.272104 1.187595 2.438405 4.584365 19 H 3.331560 3.309835 2.241999 1.063353 3.051323 20 H 4.569459 4.763581 3.950172 2.912629 1.084215 21 H 5.491026 5.624220 4.997172 4.273711 1.085691 22 H 3.949637 4.762209 4.566896 3.391615 2.186915 23 H 4.997599 5.624383 5.490261 4.608331 2.172985 11 12 13 14 15 11 C 0.000000 12 H 3.562956 0.000000 13 H 3.994081 2.409413 0.000000 14 H 3.476767 4.258172 2.471225 0.000000 15 H 2.212239 4.988099 4.258156 2.409403 0.000000 16 H 3.051417 4.846387 4.899176 4.174795 3.196074 17 O 4.585517 5.805072 4.575725 3.140142 3.366790 18 O 5.294142 3.364653 3.139647 4.576875 5.805267 19 H 3.669135 3.196469 4.175126 4.899354 4.845374 20 H 2.186890 2.510196 4.138105 4.777730 4.220295 21 H 2.173007 2.534856 4.030534 4.673410 4.209747 22 H 1.084215 4.219394 4.776801 4.137737 2.510577 23 H 1.085684 4.210659 4.674612 4.031070 2.534402 16 17 18 19 20 16 H 0.000000 17 O 2.828118 0.000000 18 O 4.463954 4.485058 0.000000 19 H 2.659612 4.463949 2.828151 0.000000 20 H 3.464960 5.523210 4.488014 2.420796 0.000000 21 H 4.690817 6.306599 5.440502 3.996299 1.730991 22 H 2.419889 4.488588 5.520273 3.461064 2.306501 23 H 3.995638 5.441632 6.305607 4.688652 2.867019 21 22 23 21 H 0.000000 22 H 2.867824 0.000000 23 H 2.265687 1.730974 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): 1.1681486 0.8028516 0.6294150 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 800.7549789905 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= 3.00D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000194 0.000000 0.000022 Rot= 1.000000 0.000000 -0.000041 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) = -605.640412585 A.U. after 11 cycles NFock= 11 Conv=0.73D-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= 1.25D-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= 2.03D-02 3.44D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.40D-04 2.95D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.17D-06 2.73D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.88D-08 2.15D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.00D-10 2.40D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.32D-12 1.90D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.87D-15 9.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002484243 -0.000133950 0.001697572 2 6 0.001010598 -0.000075493 0.000427947 3 6 0.001012420 0.000079604 0.000428792 4 6 0.002487361 0.000138149 0.001698178 5 6 -0.003662590 0.000011876 -0.002802142 6 6 -0.001299327 0.000018358 -0.000735519 7 8 -0.000410742 -0.000001038 -0.000089021 8 6 -0.001300284 -0.000020746 -0.000736709 9 6 -0.003662376 -0.000017079 -0.002802103 10 6 0.001724436 -0.000015602 0.001021714 11 6 0.001723037 0.000017435 0.001020047 12 1 0.000306570 -0.000001205 0.000215511 13 1 0.000068142 -0.000002919 0.000024880 14 1 0.000068434 0.000003305 0.000025051 15 1 0.000307035 0.000001585 0.000215575 16 1 -0.000398075 -0.000008128 -0.000297772 17 8 -0.000209186 -0.000014813 0.000408399 18 8 -0.000213471 0.000013133 0.000403601 19 1 -0.000398084 0.000007566 -0.000297762 20 1 0.000031061 0.000021416 0.000118574 21 1 0.000150327 -0.000010918 -0.000031415 22 1 0.000030467 -0.000021643 0.000118749 23 1 0.000150002 0.000011107 -0.000032147 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662590 RMS 0.001056859 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000110 at pt 68 Maximum DWI gradient std dev = 0.003263731 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 5.51215 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.609316 -1.421120 0.530957 2 6 0 0.925233 -0.732509 1.428510 3 6 0 0.924854 0.733902 1.428459 4 6 0 1.608310 1.422817 0.530655 5 6 0 -0.580870 0.657950 -1.380994 6 6 0 -1.467942 1.140843 -0.283924 7 8 0 -1.939369 -0.001319 0.358011 8 6 0 -1.466075 -1.142436 -0.284421 9 6 0 -0.579787 -0.657612 -1.381281 10 6 0 2.541768 -0.780869 -0.478375 11 6 0 2.540598 0.783027 -0.479126 12 1 0 1.556586 -2.494080 0.515478 13 1 0 0.308667 -1.235230 2.147518 14 1 0 0.308247 1.236356 2.147620 15 1 0 1.555001 2.495749 0.515122 16 1 0 -0.071898 1.330433 -2.028834 17 8 0 -1.785293 2.241450 0.029307 18 8 0 -1.781637 -2.243692 0.028337 19 1 0 -0.069702 -1.328968 -2.029417 20 1 0 2.307032 -1.151897 -1.469863 21 1 0 3.545832 -1.131735 -0.260670 22 1 0 2.304136 1.152784 -1.470679 23 1 0 3.544396 1.135577 -0.262961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322028 0.000000 3 C 2.432718 1.466411 0.000000 4 C 2.843937 2.432729 1.322031 0.000000 5 C 3.574214 3.477792 3.188416 3.005317 0.000000 6 C 4.086222 3.488433 2.970409 3.194741 1.491189 7 O 3.826083 3.144289 3.144866 3.826747 2.303105 8 C 3.193828 2.969937 3.488716 4.086161 2.286362 9 C 3.005291 3.188357 3.477771 3.573716 1.315563 10 C 1.515961 2.500347 2.923176 2.597252 3.554686 11 C 2.597271 2.923240 2.500384 1.515965 3.251549 12 H 1.074366 2.082155 3.413574 3.917268 4.254482 13 H 2.083150 1.072312 2.184997 3.371724 4.101926 14 H 3.371729 2.184999 1.072313 2.083148 3.684589 15 H 3.917278 3.413582 2.082157 1.074368 3.396279 16 H 4.117045 4.147678 3.647223 3.063106 1.063476 17 O 5.018909 4.260183 3.402238 3.526762 2.438659 18 O 3.525311 3.401662 4.260457 5.018700 3.442031 19 H 3.063186 3.647317 4.147466 4.116067 2.151648 20 H 2.136017 3.238182 3.723832 3.334582 3.409314 21 H 2.111992 3.143287 3.633632 3.302411 4.635490 22 H 3.333813 3.723038 3.237728 2.135985 2.928509 23 H 3.303262 3.634672 3.143922 2.112052 4.300691 6 7 8 9 10 6 C 0.000000 7 O 1.392429 0.000000 8 C 2.283280 1.392434 0.000000 9 C 2.286363 2.303111 1.491196 0.000000 10 C 4.450681 4.624698 4.028791 3.251851 0.000000 11 C 4.029209 4.624511 4.449578 3.553326 1.563897 12 H 4.795777 4.296551 3.406356 3.396233 2.212107 13 H 3.835879 3.127065 3.012083 3.684483 3.476851 14 H 3.012702 3.128309 3.836886 4.102299 3.994203 15 H 3.407702 4.297751 4.796099 4.254098 3.563281 16 H 2.242675 3.310292 3.331934 2.151650 3.700375 17 O 1.187502 2.271960 3.413358 3.442030 5.302416 18 O 3.413354 2.271959 1.187502 2.438671 4.592215 19 H 3.331934 3.310305 2.242691 1.063478 3.086409 20 H 4.573132 4.764123 3.954959 2.930168 1.084349 21 H 5.504823 5.634539 5.011975 4.301313 1.085655 22 H 3.954378 4.762709 4.570530 3.406250 2.186356 23 H 5.012384 5.634697 5.504055 4.634118 2.173575 11 12 13 14 15 11 C 0.000000 12 H 3.563278 0.000000 13 H 3.994262 2.409473 0.000000 14 H 3.476879 4.258919 2.471585 0.000000 15 H 2.212091 4.989830 4.258905 2.409464 0.000000 16 H 3.086484 4.873641 4.916235 4.194774 3.236739 17 O 4.593347 5.816336 4.578077 3.143306 3.385004 18 O 5.300968 3.382859 3.142816 4.579269 5.816564 19 H 3.698322 3.237096 4.195085 4.916438 4.872658 20 H 2.186331 2.511215 4.133504 4.773371 4.220312 21 H 2.173599 2.532882 4.036003 4.678639 4.209976 22 H 1.084349 4.219392 4.772406 4.133115 2.511606 23 H 1.085647 4.210910 4.679858 4.036547 2.532424 16 17 18 19 20 16 H 0.000000 17 O 2.828714 0.000000 18 O 4.464249 4.485143 0.000000 19 H 2.659401 4.464245 2.828744 0.000000 20 H 3.483349 5.523535 4.489302 2.448126 0.000000 21 H 4.719814 6.315327 5.449945 4.029820 1.731236 22 H 2.447169 4.489831 5.520565 3.479424 2.304683 23 H 4.029126 5.451051 6.314344 4.717632 2.867092 21 22 23 21 H 0.000000 22 H 2.867919 0.000000 23 H 2.267313 1.731220 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): 1.1654570 0.7970411 0.6265166 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 799.4267562385 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= 3.00D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000196 0.000000 0.000027 Rot= 1.000000 0.000000 -0.000038 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) = -605.641120002 A.U. after 11 cycles NFock= 11 Conv=0.69D-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= 1.25D-01 6.97D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.04D-02 3.36D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.41D-04 2.96D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.19D-06 2.72D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.87D-08 2.16D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.98D-10 2.40D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.31D-12 1.91D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.81D-15 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 0.002225190 -0.000104490 0.001490906 2 6 0.001006277 -0.000061558 0.000432501 3 6 0.001008283 0.000065435 0.000433481 4 6 0.002228322 0.000108302 0.001491614 5 6 -0.003378530 0.000014543 -0.002528867 6 6 -0.001209471 0.000018371 -0.000676206 7 8 -0.000392243 -0.000000988 -0.000090015 8 6 -0.001210399 -0.000020583 -0.000677401 9 6 -0.003378427 -0.000019276 -0.002528977 10 6 0.001630616 -0.000013515 0.000963021 11 6 0.001628773 0.000015235 0.000960801 12 1 0.000266152 -0.000000317 0.000184531 13 1 0.000068941 -0.000002211 0.000025599 14 1 0.000069274 0.000002582 0.000025805 15 1 0.000266633 0.000000647 0.000184633 16 1 -0.000373263 -0.000008455 -0.000270535 17 8 -0.000224724 -0.000018155 0.000333167 18 8 -0.000228637 0.000016526 0.000328743 19 1 -0.000373289 0.000007942 -0.000270545 20 1 0.000044915 0.000018048 0.000108027 21 1 0.000140892 -0.000009493 -0.000013776 22 1 0.000044183 -0.000018330 0.000108148 23 1 0.000140534 0.000009742 -0.000014655 ------------------------------------------------------------------- Cartesian Forces: Max 0.003378530 RMS 0.000967782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000104 at pt 68 Maximum DWI gradient std dev = 0.003212557 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 5.78778 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.620261 -1.421594 0.538170 2 6 0 0.930368 -0.732800 1.430779 3 6 0 0.930000 0.734212 1.430733 4 6 0 1.619271 1.423310 0.537872 5 6 0 -0.597650 0.657897 -1.393504 6 6 0 -1.473965 1.140810 -0.287245 7 8 0 -1.940907 -0.001323 0.357732 8 6 0 -1.472103 -1.142415 -0.287748 9 6 0 -0.596566 -0.657583 -1.393792 10 6 0 2.549936 -0.780891 -0.473508 11 6 0 2.548754 0.783057 -0.474272 12 1 0 1.571915 -2.494791 0.525941 13 1 0 0.312924 -1.235372 2.149136 14 1 0 0.312527 1.236521 2.149252 15 1 0 1.570360 2.496482 0.525592 16 1 0 -0.093343 1.330329 -2.045227 17 8 0 -1.786232 2.241482 0.030500 18 8 0 -1.782591 -2.243729 0.029513 19 1 0 -0.091148 -1.328894 -2.045812 20 1 0 2.309892 -1.151065 -1.464185 21 1 0 3.554800 -1.132478 -0.260889 22 1 0 2.306943 1.151935 -1.465003 23 1 0 3.553348 1.136341 -0.263238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321795 0.000000 3 C 2.433235 1.467012 0.000000 4 C 2.844904 2.433245 1.321798 0.000000 5 C 3.602052 3.499350 3.211830 3.038224 0.000000 6 C 4.101398 3.498977 2.982585 3.213834 1.491624 7 O 3.838183 3.151303 3.151896 3.838867 2.303419 8 C 3.212911 2.982111 3.499286 4.101363 2.286589 9 C 3.038176 3.211758 3.499348 3.601579 1.315481 10 C 1.516010 2.500324 2.923330 2.597600 3.581034 11 C 2.597619 2.923391 2.500359 1.516014 3.280322 12 H 1.074355 2.082049 3.414259 3.918405 4.281440 13 H 2.083032 1.072312 2.185440 3.372136 4.118728 14 H 3.372140 2.185442 1.072314 2.083030 3.703288 15 H 3.918415 3.414267 2.082051 1.074357 3.429809 16 H 4.145294 4.169785 3.672177 3.100660 1.063594 17 O 5.027927 4.264628 3.407408 3.538966 2.438905 18 O 3.537518 3.406846 4.264938 5.027749 3.442165 19 H 3.100722 3.672262 4.169593 4.144343 2.151602 20 H 2.134994 3.234014 3.720070 3.333556 3.425075 21 H 2.112941 3.147876 3.638088 3.303989 4.661663 22 H 3.332760 3.719239 3.233536 2.134958 2.947176 23 H 3.304862 3.639149 3.148524 2.113004 4.328648 6 7 8 9 10 6 C 0.000000 7 O 1.392300 0.000000 8 C 2.283226 1.392304 0.000000 9 C 2.286589 2.303425 1.491630 0.000000 10 C 4.463116 4.633180 4.042524 3.280640 0.000000 11 C 4.042924 4.632984 4.462009 3.579665 1.563949 12 H 4.812094 4.311102 3.428857 3.429726 2.211984 13 H 3.843848 3.132373 3.022146 3.703155 3.476929 14 H 3.022785 3.133651 3.844893 4.119131 3.994348 15 H 3.430228 4.312332 4.812450 4.281090 3.563558 16 H 2.243331 3.310741 3.332293 2.151603 3.730211 17 O 1.187414 2.271823 3.413314 3.442164 5.309531 18 O 3.413311 2.271822 1.187413 2.438916 4.600403 19 H 3.332293 3.310752 2.243346 1.063596 3.122142 20 H 4.577712 4.765562 3.960753 2.948894 1.084478 21 H 5.518787 5.644909 5.026984 4.329299 1.085620 22 H 3.960114 4.764095 4.575059 3.421957 2.185847 23 H 5.027372 5.645062 5.518015 4.660269 2.174127 11 12 13 14 15 11 C 0.000000 12 H 3.563556 0.000000 13 H 3.994404 2.409556 0.000000 14 H 3.476955 4.259564 2.471893 0.000000 15 H 2.211969 4.991274 4.259552 2.409548 0.000000 16 H 3.122192 4.900565 4.933616 4.215114 3.276726 17 O 4.601511 5.827083 4.580785 3.147037 3.402478 18 O 5.308086 3.400321 3.146549 4.582024 5.827347 19 H 3.728157 3.277042 4.215402 4.933849 4.899615 20 H 2.185821 2.512133 4.129295 4.769377 4.220275 21 H 2.174151 2.531171 4.040862 4.683296 4.210214 22 H 1.084478 4.219329 4.768370 4.128885 2.512535 23 H 1.085612 4.211176 4.684541 4.041419 2.530707 16 17 18 19 20 16 H 0.000000 17 O 2.829261 0.000000 18 O 4.464527 4.485213 0.000000 19 H 2.659224 4.464523 2.829289 0.000000 20 H 3.502922 5.524644 4.491488 2.476874 0.000000 21 H 4.749550 6.324171 5.459574 4.064168 1.731491 22 H 2.475855 4.491963 5.521630 3.498956 2.303002 23 H 4.063431 5.460654 6.323197 4.747347 2.867174 21 22 23 21 H 0.000000 22 H 2.868027 0.000000 23 H 2.268821 1.731476 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): 1.1628472 0.7911936 0.6235632 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 798.0995555351 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= 3.00D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000200 0.000000 0.000033 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.641767342 A.U. after 11 cycles NFock= 11 Conv=0.67D-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 7.00D-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= 2.05D-02 3.27D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.42D-04 2.97D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.20D-06 2.70D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.86D-08 2.18D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.96D-10 2.40D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-12 1.91D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.77D-15 9.37D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001995480 -0.000081680 0.001310367 2 6 0.000989680 -0.000050080 0.000430892 3 6 0.000991885 0.000053729 0.000432026 4 6 0.001998662 0.000085141 0.001311197 5 6 -0.003112979 0.000016237 -0.002279844 6 6 -0.001123983 0.000018101 -0.000620944 7 8 -0.000369688 -0.000000939 -0.000087169 8 6 -0.001124869 -0.000020147 -0.000622130 9 6 -0.003112957 -0.000020527 -0.002280068 10 6 0.001536693 -0.000011536 0.000903865 11 6 0.001534374 0.000013137 0.000901089 12 1 0.000231392 0.000000066 0.000157967 13 1 0.000068704 -0.000001680 0.000025868 14 1 0.000069081 0.000002036 0.000026112 15 1 0.000231893 0.000000219 0.000158107 16 1 -0.000348953 -0.000008761 -0.000244809 17 8 -0.000237682 -0.000020408 0.000265364 18 8 -0.000241239 0.000018834 0.000261277 19 1 -0.000348991 0.000008295 -0.000244834 20 1 0.000055429 0.000015065 0.000098095 21 1 0.000131957 -0.000008170 0.000000221 22 1 0.000054549 -0.000015410 0.000098166 23 1 0.000131561 0.000008479 -0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.003112979 RMS 0.000886156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000097 at pt 68 Maximum DWI gradient std dev = 0.003223094 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 6.06342 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.630991 -1.422003 0.545102 2 6 0 0.935862 -0.733064 1.433224 3 6 0 0.935506 0.734496 1.433184 4 6 0 1.630019 1.423737 0.544809 5 6 0 -0.614533 0.657856 -1.405826 6 6 0 -1.480078 1.140775 -0.290573 7 8 0 -1.942488 -0.001327 0.357449 8 6 0 -1.478222 -1.142391 -0.291082 9 6 0 -0.613450 -0.657565 -1.406115 10 6 0 2.558343 -0.780915 -0.468528 11 6 0 2.557146 0.783089 -0.469309 12 1 0 1.586504 -2.495385 0.535736 13 1 0 0.317525 -1.235493 2.150913 14 1 0 0.317155 1.236665 2.151046 15 1 0 1.584983 2.497097 0.535398 16 1 0 -0.115144 1.330242 -2.061551 17 8 0 -1.787307 2.241507 0.031533 18 8 0 -1.783679 -2.243760 0.030528 19 1 0 -0.112951 -1.328835 -2.062139 20 1 0 2.313638 -1.150304 -1.458493 21 1 0 3.563869 -1.133158 -0.260333 22 1 0 2.310621 1.151151 -1.459318 23 1 0 3.562400 1.137048 -0.262757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321591 0.000000 3 C 2.433696 1.467559 0.000000 4 C 2.845741 2.433706 1.321594 0.000000 5 C 3.629644 3.521162 3.235502 3.070760 0.000000 6 C 4.116423 3.509916 2.995238 3.232744 1.492034 7 O 3.850102 3.158738 3.159350 3.850807 2.303719 8 C 3.231809 2.994758 3.510254 4.116417 2.286810 9 C 3.070689 3.235415 3.521181 3.629197 1.315421 10 C 1.516054 2.500279 2.923453 2.597908 3.607732 11 C 2.597927 2.923510 2.500311 1.516058 3.309426 12 H 1.074344 2.081969 3.414870 3.919374 4.307802 13 H 2.082933 1.072313 2.185839 3.372494 4.135686 14 H 3.372497 2.185840 1.072314 2.082932 3.722150 15 H 3.919382 3.414877 2.081971 1.074345 3.462517 16 H 4.173546 4.192290 3.697561 3.138065 1.063705 17 O 5.036846 4.269479 3.413125 3.551101 2.439128 18 O 3.549654 3.412574 4.269827 5.036701 3.442295 19 H 3.138107 3.697636 4.192121 4.172622 2.151575 20 H 2.134061 3.230229 3.716653 3.332603 3.441861 21 H 2.113806 3.151926 3.642035 3.305411 4.688170 22 H 3.331774 3.715780 3.229723 2.134021 2.966940 23 H 3.306315 3.643126 3.152591 2.113871 4.356949 6 7 8 9 10 6 C 0.000000 7 O 1.392175 0.000000 8 C 2.283166 1.392179 0.000000 9 C 2.286810 2.303725 1.492041 0.000000 10 C 4.475868 4.641925 4.056600 3.309766 0.000000 11 C 4.056977 4.641718 4.474755 3.606351 1.564004 12 H 4.827874 4.325031 3.450618 3.462393 2.211882 13 H 3.852126 3.138046 3.032609 3.721984 3.476979 14 H 3.033273 3.139363 3.853216 4.136124 3.994461 15 H 3.452019 4.326296 4.828267 4.307490 3.563798 16 H 2.243948 3.311166 3.332635 2.151576 3.760617 17 O 1.187330 2.271697 3.413265 3.442294 5.316932 18 O 3.413262 2.271696 1.187330 2.439139 4.608918 19 H 3.332635 3.311176 2.243963 1.063706 3.158421 20 H 4.583160 4.767851 3.967507 2.968733 1.084601 21 H 5.532909 5.655322 5.042193 4.357637 1.085589 22 H 3.966796 4.766318 4.580441 3.438673 2.185385 23 H 5.042556 5.655470 5.532134 4.686750 2.174639 11 12 13 14 15 11 C 0.000000 12 H 3.563797 0.000000 13 H 3.994514 2.409654 0.000000 14 H 3.477003 4.260125 2.472158 0.000000 15 H 2.211868 4.992482 4.260114 2.409646 0.000000 16 H 3.158441 4.927162 4.951268 4.235754 3.316041 17 O 4.610000 5.837376 4.583843 3.151318 3.419290 18 O 5.315488 3.417116 3.150824 4.585134 5.837680 19 H 3.758557 3.316314 4.236016 4.951536 4.926249 20 H 2.185358 2.512949 4.125474 4.765746 4.220198 21 H 2.174664 2.529696 4.045162 4.687426 4.210454 22 H 1.084602 4.219219 4.764690 4.125039 2.513366 23 H 1.085581 4.211451 4.688706 4.045736 2.529221 16 17 18 19 20 16 H 0.000000 17 O 2.829758 0.000000 18 O 4.464784 4.485268 0.000000 19 H 2.659078 4.464781 2.829784 0.000000 20 H 3.523602 5.526510 4.494534 2.506909 0.000000 21 H 4.779944 6.333138 5.469398 4.099244 1.731750 22 H 2.505813 4.494944 5.523437 3.519578 2.301458 23 H 4.098453 5.470448 6.332175 4.777715 2.867259 21 22 23 21 H 0.000000 22 H 2.868146 0.000000 23 H 2.270207 1.731735 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): 1.1603193 0.7853190 0.6205582 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 796.7746290681 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000204 0.000000 0.000039 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) = -605.642359757 A.U. after 11 cycles NFock= 11 Conv=0.64D-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 7.04D-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= 2.05D-02 3.16D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.43D-04 2.99D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.22D-06 2.69D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.85D-08 2.19D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.94D-10 2.40D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-12 1.91D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.73D-15 9.41D-09. InvSVY: IOpt=1 It= 1 EMax= 7.49D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001792186 -0.000064003 0.001153109 2 6 0.000962785 -0.000040655 0.000423403 3 6 0.000965209 0.000044084 0.000424713 4 6 0.001795456 0.000067144 0.001154079 5 6 -0.002865050 0.000017214 -0.002053253 6 6 -0.001042839 0.000017628 -0.000569519 7 8 -0.000344297 -0.000000890 -0.000081914 8 6 -0.001043670 -0.000019516 -0.000570686 9 6 -0.002865081 -0.000021084 -0.002053561 10 6 0.001443887 -0.000009723 0.000845176 11 6 0.001441050 0.000011196 0.000841827 12 1 0.000201653 0.000000171 0.000135348 13 1 0.000067563 -0.000001281 0.000025688 14 1 0.000067988 0.000001622 0.000025974 15 1 0.000202180 0.000000073 0.000135528 16 1 -0.000325335 -0.000009038 -0.000220716 17 8 -0.000248283 -0.000021872 0.000205332 18 8 -0.000251497 0.000020355 0.000201543 19 1 -0.000325381 0.000008618 -0.000220752 20 1 0.000063026 0.000012467 0.000088882 21 1 0.000123454 -0.000006964 0.000011047 22 1 0.000061984 -0.000012882 0.000088907 23 1 0.000123013 0.000007335 0.000009845 ------------------------------------------------------------------- Cartesian Forces: Max 0.002865081 RMS 0.000811307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 68 Maximum DWI gradient std dev = 0.003298756 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 6.33906 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.641528 -1.422357 0.551774 2 6 0 0.941678 -0.733304 1.435824 3 6 0 0.941338 0.734756 1.435793 4 6 0 1.640576 1.424109 0.551488 5 6 0 -0.631502 0.657824 -1.417950 6 6 0 -1.486273 1.140737 -0.293904 7 8 0 -1.944094 -0.001331 0.357172 8 6 0 -1.484422 -1.142365 -0.294420 9 6 0 -0.630419 -0.657555 -1.418241 10 6 0 2.566971 -0.780939 -0.463451 11 6 0 2.565755 0.783121 -0.464254 12 1 0 1.600425 -2.495882 0.544918 13 1 0 0.322435 -1.235596 2.152830 14 1 0 0.322099 1.236792 2.152984 15 1 0 1.598944 2.497615 0.544595 16 1 0 -0.137251 1.330170 -2.077763 17 8 0 -1.788524 2.241525 0.032401 18 8 0 -1.784909 -2.243785 0.031379 19 1 0 -0.135059 -1.328791 -2.078355 20 1 0 2.318212 -1.149614 -1.452800 21 1 0 3.573042 -1.133773 -0.259066 22 1 0 2.315109 1.150431 -1.453636 23 1 0 3.571550 1.137698 -0.261583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321412 0.000000 3 C 2.434110 1.468060 0.000000 4 C 2.846467 2.434120 1.321415 0.000000 5 C 3.656999 3.543185 3.259386 3.102938 0.000000 6 C 4.131315 3.521212 3.008317 3.251488 1.492420 7 O 3.861848 3.166537 3.167171 3.862577 2.304005 8 C 3.250539 3.007829 3.521581 4.131339 2.287023 9 C 3.102842 3.259282 3.543228 3.656581 1.315380 10 C 1.516095 2.500219 2.923550 2.598182 3.634741 11 C 2.598200 2.923606 2.500250 1.516098 3.338816 12 H 1.074333 2.081908 3.415417 3.920202 4.333615 13 H 2.082851 1.072313 2.186199 3.372806 4.152771 14 H 3.372809 2.186201 1.072315 2.082849 3.741140 15 H 3.920210 3.415425 2.081911 1.074335 3.494468 16 H 4.201776 4.215128 3.723298 3.175288 1.063807 17 O 5.045695 4.274717 3.419358 3.563193 2.439329 18 O 3.561745 3.418815 4.275104 5.045584 3.442418 19 H 3.175310 3.723361 4.214984 4.200883 2.151565 20 H 2.133216 3.226811 3.713570 3.331728 3.459605 21 H 2.114590 3.155489 3.645520 3.306688 4.714980 22 H 3.330859 3.712647 3.226272 2.133171 2.987717 23 H 3.307631 3.646652 3.156179 2.114657 4.385558 6 7 8 9 10 6 C 0.000000 7 O 1.392056 0.000000 8 C 2.283102 1.392059 0.000000 9 C 2.287023 2.304010 1.492426 0.000000 10 C 4.488917 4.650906 4.070994 3.339185 0.000000 11 C 4.071344 4.650682 4.487792 3.633342 1.564062 12 H 4.843173 4.338393 3.471711 3.494297 2.211798 13 H 3.860684 3.144034 3.043428 3.740937 3.477008 14 H 3.044125 3.145398 3.861825 4.153251 3.994549 15 H 3.473149 4.339698 4.843609 4.333346 3.564008 16 H 2.244527 3.311568 3.332958 2.151565 3.791517 17 O 1.187251 2.271582 3.413210 3.442417 5.324612 18 O 3.413207 2.271581 1.187251 2.439339 4.617753 19 H 3.332958 3.311578 2.244540 1.063809 3.195156 20 H 4.589429 4.770934 3.975164 2.989606 1.084718 21 H 5.547187 5.665772 5.057595 4.386292 1.085562 22 H 3.974365 4.769317 4.586625 3.456328 2.184970 23 H 5.057927 5.665914 5.546406 4.713528 2.175109 11 12 13 14 15 11 C 0.000000 12 H 3.564008 0.000000 13 H 3.994600 2.409763 0.000000 14 H 3.477031 4.260616 2.472388 0.000000 15 H 2.211784 4.993497 4.260605 2.409756 0.000000 16 H 3.195139 4.953448 4.969142 4.256635 3.354707 17 O 4.618804 5.847279 4.587236 3.156120 3.435530 18 O 5.323166 3.433332 3.155614 4.588585 5.847626 19 H 3.789445 3.354932 4.256866 4.969451 4.952577 20 H 2.184941 2.513670 4.122025 4.762466 4.220096 21 H 2.175136 2.528428 4.048958 4.691076 4.210691 22 H 1.084720 4.219075 4.761352 4.121560 2.514105 23 H 1.085553 4.211732 4.692405 4.049554 2.527938 16 17 18 19 20 16 H 0.000000 17 O 2.830205 0.000000 18 O 4.465021 4.485312 0.000000 19 H 2.658962 4.465019 2.830229 0.000000 20 H 3.545307 5.529098 4.498400 2.538102 0.000000 21 H 4.810919 6.342238 5.479428 4.134956 1.732008 22 H 2.536909 4.498732 5.525950 3.541205 2.300047 23 H 4.134097 5.480443 6.341287 4.808657 2.867343 21 22 23 21 H 0.000000 22 H 2.868272 0.000000 23 H 2.271474 1.731993 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): 1.1578741 0.7794263 0.6175053 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 795.4532001040 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000210 0.000000 0.000045 Rot= 1.000000 0.000000 -0.000029 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) = -605.642901883 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 7.07D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.06D-02 3.05D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.45D-04 3.00D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.24D-06 2.66D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.84D-08 2.20D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.92D-10 2.40D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.28D-12 1.92D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.70D-15 9.44D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 467 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001612302 -0.000050266 0.001016282 2 6 0.000927559 -0.000032939 0.000410595 3 6 0.000930227 0.000036156 0.000412104 4 6 0.001615699 0.000053116 0.001017415 5 6 -0.002633800 0.000017671 -0.001847252 6 6 -0.000965990 0.000017016 -0.000521689 7 8 -0.000317279 -0.000000843 -0.000075362 8 6 -0.000966755 -0.000018751 -0.000522831 9 6 -0.002633859 -0.000021142 -0.001847619 10 6 0.001353160 -0.000008108 0.000787715 11 6 0.001349750 0.000009446 0.000783759 12 1 0.000176282 0.000000144 0.000116178 13 1 0.000065656 -0.000000978 0.000025080 14 1 0.000066133 0.000001305 0.000025415 15 1 0.000176841 0.000000063 0.000116401 16 1 -0.000302543 -0.000009279 -0.000198301 17 8 -0.000256579 -0.000022746 0.000153078 18 8 -0.000259460 0.000021287 0.000149549 19 1 -0.000302593 0.000008903 -0.000198344 20 1 0.000068142 0.000010237 0.000080434 21 1 0.000115340 -0.000005880 0.000019183 22 1 0.000066919 -0.000010730 0.000080413 23 1 0.000114847 0.000006317 0.000017797 ------------------------------------------------------------------- Cartesian Forces: Max 0.002633859 RMS 0.000742591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 68 Maximum DWI gradient std dev = 0.003435650 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 6.61469 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.651896 -1.422665 0.558208 2 6 0 0.947780 -0.733522 1.438558 3 6 0 0.947459 0.734995 1.438538 4 6 0 1.650967 1.424435 0.557930 5 6 0 -0.648540 0.657800 -1.429871 6 6 0 -1.492543 1.140697 -0.297233 7 8 0 -1.945713 -0.001336 0.356908 8 6 0 -1.490697 -1.142337 -0.297756 9 6 0 -0.647458 -0.657553 -1.430165 10 6 0 2.575807 -0.780964 -0.458289 11 6 0 2.574565 0.783154 -0.459121 12 1 0 1.613756 -2.496301 0.553546 13 1 0 0.327618 -1.235684 2.154862 14 1 0 0.327325 1.236906 2.155044 15 1 0 1.612322 2.498054 0.553242 16 1 0 -0.159614 1.330111 -2.093826 17 8 0 -1.789887 2.241538 0.033104 18 8 0 -1.786287 -2.243805 0.032065 19 1 0 -0.157425 -1.328760 -2.094423 20 1 0 2.323556 -1.148992 -1.447117 21 1 0 3.582320 -1.134327 -0.257149 22 1 0 2.320342 1.149769 -1.447970 23 1 0 3.580800 1.138296 -0.259783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321254 0.000000 3 C 2.434483 1.468518 0.000000 4 C 2.847100 2.434493 1.321257 0.000000 5 C 3.684128 3.565375 3.283435 3.134776 0.000000 6 C 4.146094 3.532823 3.021771 3.270087 1.492782 7 O 3.873433 3.174643 3.175303 3.874189 2.304277 8 C 3.269121 3.021272 3.533228 4.146151 2.287226 9 C 3.134653 3.283310 3.565446 3.683742 1.315353 10 C 1.516133 2.500150 2.923629 2.598426 3.662025 11 C 2.598444 2.923683 2.500180 1.516135 3.368453 12 H 1.074323 2.081864 3.415909 3.920915 4.358931 13 H 2.082781 1.072315 2.186527 3.373081 4.169949 14 H 3.373083 2.186528 1.072316 2.082779 3.760225 15 H 3.920922 3.415917 2.081866 1.074325 3.525730 16 H 4.229968 4.238235 3.749316 3.212307 1.063902 17 O 5.054502 4.280316 3.426073 3.575273 2.439507 18 O 3.573821 3.425535 4.280745 5.054427 3.442533 19 H 3.212306 3.749365 4.238121 4.229107 2.151568 20 H 2.132452 3.223739 3.710802 3.330933 3.478240 21 H 2.115297 3.158618 3.648590 3.307830 4.742064 22 H 3.330013 3.709819 3.223162 2.132402 3.009423 23 H 3.308822 3.649776 3.159340 2.115369 4.414443 6 7 8 9 10 6 C 0.000000 7 O 1.391942 0.000000 8 C 2.283034 1.391944 0.000000 9 C 2.287226 2.304282 1.492788 0.000000 10 C 4.502242 4.660097 4.085684 3.368858 0.000000 11 C 4.086001 4.659853 4.501101 3.660600 1.564119 12 H 4.858052 4.351246 3.492215 3.525506 2.211726 13 H 3.869488 3.150284 3.054557 3.759977 3.477022 14 H 3.055297 3.151703 3.870688 4.170479 3.994619 15 H 3.493696 4.352598 4.858536 4.358711 3.564192 16 H 2.245066 3.311947 3.333263 2.151568 3.822845 17 O 1.187177 2.271478 3.413150 3.442532 5.332567 18 O 3.413147 2.271477 1.187176 2.439517 4.626900 19 H 3.333264 3.311956 2.245079 1.063903 3.232270 20 H 4.596468 4.774754 3.983667 3.011432 1.084829 21 H 5.561616 5.676256 5.073186 4.415235 1.085537 22 H 3.982759 4.773033 4.593556 3.474848 2.184596 23 H 5.073481 5.676391 5.560828 4.740573 2.175540 11 12 13 14 15 11 C 0.000000 12 H 3.564193 0.000000 13 H 3.994669 2.409879 0.000000 14 H 3.477044 4.261048 2.472589 0.000000 15 H 2.211713 4.994356 4.261039 2.409872 0.000000 16 H 3.232206 4.979443 4.987188 4.277698 3.392760 17 O 4.627916 5.856856 4.590943 3.161408 3.451285 18 O 5.331113 3.449056 3.160881 4.592356 5.857251 19 H 3.820754 3.392931 4.277891 4.987544 4.978618 20 H 2.184566 2.514301 4.118924 4.759518 4.219981 21 H 2.175568 2.527339 4.052302 4.694296 4.210917 22 H 1.084831 4.218905 4.758333 4.118425 2.514759 23 H 1.085528 4.212014 4.695688 4.052927 2.526828 16 17 18 19 20 16 H 0.000000 17 O 2.830605 0.000000 18 O 4.465238 4.485344 0.000000 19 H 2.658871 4.465236 2.830627 0.000000 20 H 3.567957 5.532374 4.503043 2.570329 0.000000 21 H 4.842407 6.351482 5.489674 4.171219 1.732260 22 H 2.569015 4.503279 5.529127 3.563753 2.298764 23 H 4.170277 5.490647 6.350543 4.840103 2.867422 21 22 23 21 H 0.000000 22 H 2.868404 0.000000 23 H 2.272625 1.732245 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): 1.1555128 0.7735234 0.6144076 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 794.1364137945 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000215 0.000000 0.000051 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) = -605.643397875 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 7.11D-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= 2.07D-02 3.01D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.46D-04 3.01D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.26D-06 2.64D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.84D-08 2.21D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.91D-10 2.40D-06. 59 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-12 1.93D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.66D-15 9.47D-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 0.001452874 -0.000039543 0.000897137 2 6 0.000885862 -0.000026638 0.000393213 3 6 0.000888808 0.000029654 0.000394951 4 6 0.001456444 0.000042126 0.000898458 5 6 -0.002418238 0.000017755 -0.001660026 6 6 -0.000893356 0.000016318 -0.000477205 7 8 -0.000289746 -0.000000798 -0.000068359 8 6 -0.000894044 -0.000017906 -0.000478317 9 6 -0.002418301 -0.000020844 -0.001660431 10 6 0.001265235 -0.000006703 0.000732072 11 6 0.001261179 0.000007899 0.000727454 12 1 0.000154640 0.000000069 0.000099965 13 1 0.000063119 -0.000000746 0.000024084 14 1 0.000063654 0.000001059 0.000024474 15 1 0.000155239 0.000000104 0.000100235 16 1 -0.000280662 -0.000009480 -0.000177546 17 8 -0.000262530 -0.000023165 0.000108359 18 8 -0.000265085 0.000021767 0.000105055 19 1 -0.000280712 0.000009147 -0.000177593 20 1 0.000071206 0.000008342 0.000072746 21 1 0.000107593 -0.000004918 0.000025094 22 1 0.000069779 -0.000008925 0.000072679 23 1 0.000107041 0.000005427 0.000023502 ------------------------------------------------------------------- Cartesian Forces: Max 0.002418301 RMS 0.000679404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000076 at pt 68 Maximum DWI gradient std dev = 0.003625994 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 6.89034 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.662118 -1.422934 0.564425 2 6 0 0.954130 -0.733722 1.441398 3 6 0 0.953832 0.735216 1.441392 4 6 0 1.661216 1.424721 0.564158 5 6 0 -0.665633 0.657781 -1.441584 6 6 0 -1.498880 1.140655 -0.300558 7 8 0 -1.947332 -0.001340 0.356663 8 6 0 -1.497040 -1.142307 -0.301089 9 6 0 -0.664551 -0.657556 -1.441881 10 6 0 2.584838 -0.780989 -0.453053 11 6 0 2.583562 0.783186 -0.453920 12 1 0 1.626572 -2.496656 0.561677 13 1 0 0.333035 -1.235760 2.156983 14 1 0 0.332794 1.237008 2.157200 15 1 0 1.625193 2.498429 0.561399 16 1 0 -0.182193 1.330063 -2.109712 17 8 0 -1.791402 2.241546 0.033645 18 8 0 -1.787814 -2.243820 0.032588 19 1 0 -0.180006 -1.328739 -2.110315 20 1 0 2.329614 -1.148435 -1.441447 21 1 0 3.591705 -1.134821 -0.254640 22 1 0 2.326260 1.149162 -1.442324 23 1 0 3.590150 1.138844 -0.257422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321114 0.000000 3 C 2.434820 1.468938 0.000000 4 C 2.847655 2.434830 1.321117 0.000000 5 C 3.711047 3.587687 3.307600 3.166295 0.000000 6 C 4.160780 3.544708 3.035551 3.288562 1.493121 7 O 3.884871 3.183004 3.183694 3.885656 2.304536 8 C 3.287574 3.035035 3.545152 4.160873 2.287419 9 C 3.166141 3.307450 3.587790 3.710695 1.315338 10 C 1.516168 2.500077 2.923693 2.598644 3.689555 11 C 2.598663 2.923746 2.500106 1.516170 3.398305 12 H 1.074314 2.081832 3.416354 3.921531 4.383804 13 H 2.082723 1.072316 2.186825 3.373324 4.187185 14 H 3.373326 2.186826 1.072318 2.082721 3.779366 15 H 3.921538 3.416361 2.081835 1.074316 3.556375 16 H 4.258108 4.261552 3.775545 3.249107 1.063989 17 O 5.063293 4.286249 3.433234 3.587370 2.439665 18 O 3.585908 3.432696 4.286725 5.063257 3.442639 19 H 3.249080 3.775576 4.261470 4.257282 2.151580 20 H 2.131765 3.220984 3.708326 3.330216 3.497703 21 H 2.115935 3.161365 3.651293 3.308848 4.769401 22 H 3.329234 3.707269 3.220361 2.131709 3.031976 23 H 3.309902 3.652547 3.162129 2.116012 4.443574 6 7 8 9 10 6 C 0.000000 7 O 1.391833 0.000000 8 C 2.282962 1.391835 0.000000 9 C 2.287419 2.304540 1.493127 0.000000 10 C 4.515830 4.669481 4.100655 3.398756 0.000000 11 C 4.100932 4.669211 4.514665 3.688095 1.564176 12 H 4.872569 4.363648 3.512205 3.556090 2.211665 13 H 3.878501 3.156742 3.065946 3.779063 3.477027 14 H 3.066739 3.158230 3.879770 4.187774 3.994676 15 H 3.513738 4.365054 4.873108 4.383640 3.564353 16 H 2.245569 3.312303 3.333550 2.151580 3.854546 17 O 1.187106 2.271385 3.413085 3.442639 5.340793 18 O 3.413083 2.271384 1.187106 2.439675 4.636357 19 H 3.333550 3.312311 2.245581 1.063990 3.269695 20 H 4.604230 4.779257 3.992961 3.034137 1.084933 21 H 5.576196 5.686774 5.088963 4.444439 1.085516 22 H 3.991917 4.777405 4.601181 3.494163 2.184262 23 H 5.089214 5.686900 5.575398 4.767859 2.175933 11 12 13 14 15 11 C 0.000000 12 H 3.564356 0.000000 13 H 3.994725 2.409999 0.000000 14 H 3.477048 4.261432 2.472768 0.000000 15 H 2.211652 4.995086 4.261423 2.409992 0.000000 16 H 3.269576 5.005171 5.005357 4.298885 3.430241 17 O 4.637332 5.866168 4.594938 3.167143 3.466646 18 O 5.339325 3.464376 3.166582 4.596425 5.866616 19 H 3.852425 3.430349 4.299033 5.005768 5.004399 20 H 2.184230 2.514851 4.116145 4.756879 4.219861 21 H 2.175963 2.526404 4.055248 4.697132 4.211128 22 H 1.084935 4.218717 4.755607 4.115604 2.515337 23 H 1.085506 4.212295 4.698606 4.055911 2.525866 16 17 18 19 20 16 H 0.000000 17 O 2.830960 0.000000 18 O 4.465435 4.485367 0.000000 19 H 2.658804 4.465434 2.830981 0.000000 20 H 3.591478 5.536302 4.508421 2.603476 0.000000 21 H 4.874346 6.360881 5.500146 4.207961 1.732503 22 H 2.602013 4.508540 5.532928 3.587140 2.297600 23 H 4.206913 5.501071 6.359955 4.871987 2.867493 21 22 23 21 H 0.000000 22 H 2.868540 0.000000 23 H 2.273668 1.732489 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): 1.1532368 0.7676174 0.6112681 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 792.8253068613 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000221 0.000000 0.000057 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) = -605.643851449 A.U. after 11 cycles NFock= 11 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 7.14D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.07D-02 3.03D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.47D-04 3.02D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.28D-06 2.62D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.83D-08 2.22D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.90D-10 2.40D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-12 1.95D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.64D-15 9.53D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001311107 -0.000031127 0.000793107 2 6 0.000839379 -0.000021503 0.000372092 3 6 0.000842649 0.000024327 0.000374099 4 6 0.001314904 0.000033462 0.000794652 5 6 -0.002217337 0.000017579 -0.001489826 6 6 -0.000824818 0.000015579 -0.000435814 7 8 -0.000262662 -0.000000756 -0.000061520 8 6 -0.000825418 -0.000017025 -0.000436897 9 6 -0.002217384 -0.000020299 -0.001490255 10 6 0.001180614 -0.000005505 0.000678674 11 6 0.001175817 0.000006549 0.000673312 12 1 0.000136134 -0.000000009 0.000086244 13 1 0.000060082 -0.000000563 0.000022749 14 1 0.000060683 0.000000865 0.000023204 15 1 0.000136783 0.000000151 0.000086567 16 1 -0.000259740 -0.000009638 -0.000158397 17 8 -0.000266069 -0.000023225 0.000070763 18 8 -0.000268303 0.000021888 0.000067649 19 1 -0.000259788 0.000009347 -0.000158445 20 1 0.000072621 0.000006743 0.000065782 21 1 0.000100204 -0.000004072 0.000029212 22 1 0.000070958 -0.000007429 0.000065665 23 1 0.000099584 0.000004661 0.000027383 ------------------------------------------------------------------- Cartesian Forces: Max 0.002217384 RMS 0.000621187 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000070 at pt 34 Maximum DWI gradient std dev = 0.003859707 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 7.16598 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.672217 -1.423169 0.570443 2 6 0 0.960693 -0.733903 1.444320 3 6 0 0.960423 0.735420 1.444331 4 6 0 1.671347 1.424974 0.570190 5 6 0 -0.682767 0.657768 -1.453086 6 6 0 -1.505282 1.140611 -0.303873 7 8 0 -1.948944 -0.001345 0.356439 8 6 0 -1.503446 -1.142275 -0.304413 9 6 0 -0.681686 -0.657563 -1.453386 10 6 0 2.594056 -0.781013 -0.447748 11 6 0 2.592738 0.783217 -0.448661 12 1 0 1.638944 -2.496959 0.569365 13 1 0 0.338648 -1.235826 2.159162 14 1 0 0.338470 1.237102 2.159425 15 1 0 1.637630 2.498752 0.569120 16 1 0 -0.204950 1.330027 -2.125395 17 8 0 -1.793072 2.241549 0.034029 18 8 0 -1.789496 -2.243830 0.032953 19 1 0 -0.202765 -1.328728 -2.126004 20 1 0 2.336337 -1.147941 -1.435793 21 1 0 3.601201 -1.135258 -0.251592 22 1 0 2.332804 1.148602 -1.436702 23 1 0 3.599603 1.139350 -0.254560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320990 0.000000 3 C 2.435125 1.469323 0.000000 4 C 2.848143 2.435136 1.320993 0.000000 5 C 3.737769 3.610079 3.331836 3.197516 0.000000 6 C 4.175392 3.556827 3.049606 3.306935 1.493438 7 O 3.896177 3.191570 3.192295 3.896997 2.304781 8 C 3.305921 3.049068 3.557316 4.175525 2.287601 9 C 3.197326 3.331656 3.610220 3.737457 1.315331 10 C 1.516201 2.500003 2.923746 2.598840 3.717307 11 C 2.598859 2.923799 2.500031 1.516203 3.428344 12 H 1.074306 2.081810 3.416757 3.922067 4.408282 13 H 2.082674 1.072318 2.187098 3.373540 4.204441 14 H 3.373542 2.187098 1.072319 2.082672 3.798524 15 H 3.922073 3.416764 2.081813 1.074307 3.586472 16 H 4.286185 4.285020 3.801920 3.285679 1.064068 17 O 5.072093 4.292489 3.440801 3.599508 2.439805 18 O 3.598033 3.440258 4.293015 5.072099 3.442736 19 H 3.285621 3.801929 4.284974 4.285398 2.151601 20 H 2.131147 3.218520 3.706117 3.329576 3.517936 21 H 2.116510 3.163777 3.653669 3.309751 4.796970 22 H 3.328515 3.704970 3.217842 2.131085 3.055300 23 H 3.310883 3.655012 3.164595 2.116592 4.472928 6 7 8 9 10 6 C 0.000000 7 O 1.391730 0.000000 8 C 2.282887 1.391731 0.000000 9 C 2.287601 2.304785 1.493444 0.000000 10 C 4.529670 4.679044 4.115894 3.428853 0.000000 11 C 4.116121 4.678739 4.528471 3.715800 1.564231 12 H 4.886780 4.375656 3.531752 3.586115 2.211612 13 H 3.887682 3.163358 3.077542 3.798154 3.477025 14 H 3.078403 3.164928 3.889034 4.205101 3.994722 15 H 3.533349 4.377126 4.887381 4.408183 3.564496 16 H 2.246037 3.312637 3.333818 2.151600 3.886570 17 O 1.187040 2.271303 3.413018 3.442736 5.349288 18 O 3.413016 2.271301 1.187040 2.439814 4.646121 19 H 3.333819 3.312645 2.246048 1.064069 3.307377 20 H 4.612672 4.784393 4.002997 3.057653 1.085030 21 H 5.590928 5.697331 5.104926 4.473882 1.085499 22 H 4.001783 4.782375 4.609449 3.514208 2.183964 23 H 5.105123 5.697445 5.590117 4.795364 2.176290 11 12 13 14 15 11 C 0.000000 12 H 3.564499 0.000000 13 H 3.994771 2.410120 0.000000 14 H 3.477045 4.261776 2.472928 0.000000 15 H 2.211599 4.995711 4.261767 2.410113 0.000000 16 H 3.307188 5.030655 5.023597 4.320141 3.467193 17 O 4.647047 5.875268 4.599191 3.173278 3.481693 18 O 5.347798 3.479369 3.172670 4.600762 5.875777 19 H 3.884408 3.467228 4.320232 5.024074 5.029945 20 H 2.183929 2.515326 4.113659 4.754523 4.219744 21 H 2.176323 2.525600 4.057844 4.699628 4.211319 22 H 1.085033 4.218514 4.753146 4.113068 2.515849 23 H 1.085488 4.212574 4.701206 4.058554 2.525027 16 17 18 19 20 16 H 0.000000 17 O 2.831274 0.000000 18 O 4.465613 4.485381 0.000000 19 H 2.658755 4.465612 2.831294 0.000000 20 H 3.615801 5.540852 4.514497 2.637444 0.000000 21 H 4.906685 6.370446 5.510854 4.245116 1.732737 22 H 2.635794 4.514470 5.537314 3.611289 2.296546 23 H 4.243938 5.511721 6.369534 4.904254 2.867552 21 22 23 21 H 0.000000 22 H 2.868681 0.000000 23 H 2.274611 1.732722 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): 1.1510481 0.7617144 0.6080894 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 791.5207945569 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000228 0.000000 0.000063 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) = -605.644265924 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 7.16D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.08D-02 3.04D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.49D-04 3.03D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.30D-06 2.63D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.83D-08 2.23D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.88D-10 2.40D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-12 1.96D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.61D-15 9.56D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001184453 -0.000024478 0.000701884 2 6 0.000789573 -0.000017323 0.000348078 3 6 0.000793230 0.000019965 0.000350404 4 6 0.001188545 0.000026582 0.000703697 5 6 -0.002030063 0.000017225 -0.001335011 6 6 -0.000760228 0.000014835 -0.000397274 7 8 -0.000236799 -0.000000717 -0.000055267 8 6 -0.000760729 -0.000016143 -0.000398328 9 6 -0.002030076 -0.000019586 -0.001335450 10 6 0.001099618 -0.000004500 0.000627804 11 6 0.001093951 0.000005382 0.000621584 12 1 0.000120234 -0.000000072 0.000074597 13 1 0.000056664 -0.000000417 0.000021132 14 1 0.000057344 0.000000709 0.000021664 15 1 0.000120944 0.000000184 0.000074980 16 1 -0.000239795 -0.000009752 -0.000140774 17 8 -0.000267154 -0.000023002 0.000039765 18 8 -0.000269068 0.000021729 0.000036806 19 1 -0.000239836 0.000009502 -0.000140822 20 1 0.000072749 0.000005397 0.000059485 21 1 0.000093168 -0.000003330 0.000031920 22 1 0.000070808 -0.000006204 0.000059313 23 1 0.000092468 0.000004013 0.000029813 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030076 RMS 0.000567435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 34 Maximum DWI gradient std dev = 0.004134350 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 7.44162 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.682215 -1.423376 0.576280 2 6 0 0.967435 -0.734070 1.447294 3 6 0 0.967199 0.735608 1.447328 4 6 0 1.681382 1.425198 0.576045 5 6 0 -0.699934 0.657759 -1.464375 6 6 0 -1.511742 1.140567 -0.307177 7 8 0 -1.950546 -0.001349 0.356239 8 6 0 -1.509911 -1.142242 -0.307725 9 6 0 -0.698853 -0.657573 -1.464678 10 6 0 2.603459 -0.781037 -0.442379 11 6 0 2.602084 0.783246 -0.443351 12 1 0 1.650935 -2.497219 0.576658 13 1 0 0.344416 -1.235883 2.161367 14 1 0 0.344318 1.237188 2.161687 15 1 0 1.649700 2.499031 0.576456 16 1 0 -0.227853 1.329999 -2.140854 17 8 0 -1.794897 2.241548 0.034263 18 8 0 -1.791332 -2.243837 0.033167 19 1 0 -0.225668 -1.328723 -2.141471 20 1 0 2.343684 -1.147508 -1.430155 21 1 0 3.610815 -1.135640 -0.248046 22 1 0 2.339924 1.148082 -1.431107 23 1 0 3.609160 1.139819 -0.251250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320878 0.000000 3 C 2.435402 1.469678 0.000000 4 C 2.848574 2.435413 1.320881 0.000000 5 C 3.764309 3.632509 3.356100 3.228458 0.000000 6 C 4.189947 3.569138 3.063891 3.325228 1.493734 7 O 3.907368 3.200296 3.201065 3.908229 2.305013 8 C 3.324180 3.063322 3.569680 4.190126 2.287772 9 C 3.228226 3.355883 3.632694 3.764041 1.315332 10 C 1.516231 2.499929 2.923791 2.599016 3.745265 11 C 2.599036 2.923845 2.499957 1.516233 3.458549 12 H 1.074298 2.081796 3.417123 3.922535 4.432412 13 H 2.082633 1.072320 2.187347 3.373734 4.221676 14 H 3.373734 2.187348 1.072321 2.082631 3.817660 15 H 3.922541 3.417131 2.081798 1.074300 3.616083 16 H 4.314191 4.308585 3.828381 3.322015 1.064139 17 O 5.080920 4.299004 3.448737 3.611713 2.439927 18 O 3.610216 3.448181 4.299586 5.080973 3.442824 19 H 3.321919 3.828360 4.308582 4.313446 2.151627 20 H 2.130593 3.216319 3.704152 3.329008 3.538894 21 H 2.117027 3.165895 3.655758 3.310548 4.824758 22 H 3.327849 3.702893 3.215571 2.130523 3.079329 23 H 3.311781 3.657215 3.166782 2.117117 4.502483 6 7 8 9 10 6 C 0.000000 7 O 1.391633 0.000000 8 C 2.282810 1.391633 0.000000 9 C 2.287773 2.305017 1.493741 0.000000 10 C 4.543756 4.688780 4.131394 3.459133 0.000000 11 C 4.131560 4.688430 4.542511 3.743695 1.564284 12 H 4.900732 4.387324 3.550921 3.615640 2.211565 13 H 3.896992 3.170081 3.089291 3.817206 3.477018 14 H 3.090240 3.171753 3.898442 4.222422 3.994761 15 H 3.552597 4.388868 4.901407 4.432389 3.564621 16 H 2.246470 3.312950 3.334068 2.151626 3.918879 17 O 1.186978 2.271229 3.412947 3.442824 5.358054 18 O 3.412945 2.271228 1.186978 2.439936 4.656192 19 H 3.334069 3.312957 2.246482 1.064141 3.345270 20 H 4.621761 4.790124 4.013735 3.081924 1.085120 21 H 5.605819 5.707934 5.121078 4.503552 1.085484 22 H 4.012307 4.787894 4.618312 3.534923 2.183697 23 H 5.121208 5.708033 5.604988 4.823070 2.176615 11 12 13 14 15 11 C 0.000000 12 H 3.564625 0.000000 13 H 3.994810 2.410241 0.000000 14 H 3.477039 4.262084 2.473071 0.000000 15 H 2.211551 4.996249 4.262075 2.410234 0.000000 16 H 3.344996 5.055918 5.041860 4.341412 3.503658 17 O 4.657060 5.884204 4.603668 3.179766 3.496501 18 O 5.356530 3.494107 3.179092 4.605338 5.884782 19 H 3.916658 3.503604 4.341432 5.042416 5.055278 20 H 2.183658 2.515734 4.111437 4.752428 4.219638 21 H 2.176650 2.524908 4.060133 4.701822 4.211485 22 H 1.085124 4.218298 4.750917 4.110785 2.516303 23 H 1.085472 4.212852 4.703534 4.060904 2.524290 16 17 18 19 20 16 H 0.000000 17 O 2.831552 0.000000 18 O 4.465775 4.485386 0.000000 19 H 2.658723 4.465774 2.831571 0.000000 20 H 3.640870 5.545996 4.521240 2.672148 0.000000 21 H 4.939379 6.380189 5.521809 4.282632 1.732958 22 H 2.670265 4.521031 5.542247 3.636130 2.295593 23 H 4.281290 5.522604 6.379290 4.936856 2.867597 21 22 23 21 H 0.000000 22 H 2.868830 0.000000 23 H 2.275462 1.732943 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): 1.1489487 0.7558197 0.6048738 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 790.2236726969 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000235 0.000000 0.000068 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.644644271 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 7.19D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.08D-02 3.16D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.50D-04 3.04D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.32D-06 2.71D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.82D-08 2.24D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.87D-10 2.40D-06. 57 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-12 1.97D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.59D-15 9.58D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 465 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 0.001070662 -0.000019191 0.000621446 2 6 0.000737670 -0.000013924 0.000321959 3 6 0.000741800 0.000016394 0.000324675 4 6 0.001075136 0.000021077 0.000623588 5 6 -0.001855401 0.000016755 -0.001194061 6 6 -0.000699408 0.000014117 -0.000361354 7 8 -0.000212725 -0.000000682 -0.000049849 8 6 -0.000699799 -0.000015289 -0.000362383 9 6 -0.001855361 -0.000018764 -0.001194502 10 6 0.001022416 -0.000003669 0.000579628 11 6 0.001015705 0.000004377 0.000572389 12 1 0.000106479 -0.000000115 0.000064657 13 1 0.000052972 -0.000000296 0.000019289 14 1 0.000053744 0.000000582 0.000019914 15 1 0.000107268 0.000000198 0.000065113 16 1 -0.000220823 -0.000009822 -0.000124584 17 8 -0.000265792 -0.000022561 0.000014772 18 8 -0.000267382 0.000021355 0.000011935 19 1 -0.000220855 0.000009612 -0.000124632 20 1 0.000071903 0.000004264 0.000053793 21 1 0.000086480 -0.000002678 0.000033546 22 1 0.000069626 -0.000005214 0.000053555 23 1 0.000085686 0.000003474 0.000031105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001855401 RMS 0.000517694 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 34 Maximum DWI gradient std dev = 0.004444234 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27565 NET REACTION COORDINATE UP TO THIS POINT = 7.71727 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.692129 -1.423558 0.581949 2 6 0 0.974323 -0.734221 1.450294 3 6 0 0.974130 0.735783 1.450356 4 6 0 1.691342 1.425397 0.581737 5 6 0 -0.717125 0.657753 -1.475448 6 6 0 -1.518259 1.140522 -0.310466 7 8 0 -1.952136 -0.001354 0.356060 8 6 0 -1.516433 -1.142208 -0.311023 9 6 0 -0.716043 -0.657584 -1.475756 10 6 0 2.613045 -0.781060 -0.436949 11 6 0 2.611598 0.783274 -0.437996 12 1 0 1.662600 -2.497442 0.583597 13 1 0 0.350299 -1.235932 2.163564 14 1 0 0.350301 1.237268 2.163957 15 1 0 1.661463 2.499273 0.583453 16 1 0 -0.250870 1.329979 -2.156073 17 8 0 -1.796878 2.241543 0.034357 18 8 0 -1.793323 -2.243840 0.033241 19 1 0 -0.248685 -1.328725 -2.156698 20 1 0 2.351627 -1.147132 -1.424530 21 1 0 3.620553 -1.135969 -0.244034 22 1 0 2.347575 1.147595 -1.425538 23 1 0 3.618826 1.140258 -0.247540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320778 0.000000 3 C 2.435653 1.470004 0.000000 4 C 2.848955 2.435664 1.320781 0.000000 5 C 3.790678 3.654936 3.380350 3.259141 0.000000 6 C 4.204462 3.581606 3.078362 3.343459 1.494010 7 O 3.918463 3.209144 3.209967 3.919373 2.305233 8 C 3.342368 3.077751 3.582208 4.204692 2.287933 9 C 3.258858 3.380085 3.655173 3.790460 1.315337 10 C 1.516259 2.499858 2.923829 2.599174 3.773420 11 C 2.599195 2.923884 2.499886 1.516261 3.488906 12 H 1.074292 2.081787 3.417457 3.922945 4.456233 13 H 2.082599 1.072322 2.187577 3.373907 4.238849 14 H 3.373907 2.187577 1.072323 2.082596 3.836732 15 H 3.922951 3.417464 2.081789 1.074293 3.645264 16 H 4.342116 4.332194 3.854871 3.358109 1.064205 17 O 5.089793 4.305764 3.457001 3.624003 2.440035 18 O 3.622474 3.456422 4.306410 5.089896 3.442904 19 H 3.357966 3.854811 4.332240 4.341418 2.151657 20 H 2.130095 3.214354 3.702410 3.328512 3.560539 21 H 2.117492 3.167757 3.657591 3.311246 4.852759 22 H 3.327227 3.701008 3.213520 2.130016 3.104001 23 H 3.312607 3.659195 3.168733 2.117592 4.532223 6 7 8 9 10 6 C 0.000000 7 O 1.391541 0.000000 8 C 2.282731 1.391541 0.000000 9 C 2.287933 2.305237 1.494017 0.000000 10 C 4.558086 4.698690 4.147153 3.489584 0.000000 11 C 4.147242 4.698280 4.556780 3.771765 1.564334 12 H 4.914468 4.398698 3.569770 3.644716 2.211522 13 H 3.906388 3.176863 3.101137 3.836172 3.477010 14 H 3.102200 3.178662 3.907958 4.239702 3.994793 15 H 3.571545 4.400335 4.915231 4.456302 3.564731 16 H 2.246872 3.313241 3.334301 2.151656 3.951441 17 O 1.186920 2.271164 3.412874 3.442904 5.367092 18 O 3.412873 2.271162 1.186920 2.440044 4.666572 19 H 3.334302 3.313248 2.246884 1.064206 3.383338 20 H 4.631471 4.796424 4.025147 3.106908 1.085203 21 H 5.620873 5.718595 5.137426 4.533437 1.085472 22 H 4.023445 4.793922 4.627731 3.556254 2.183458 23 H 5.137471 5.718674 5.620015 4.850963 2.176909 11 12 13 14 15 11 C 0.000000 12 H 3.564736 0.000000 13 H 3.994844 2.410361 0.000000 14 H 3.477030 4.262363 2.473201 0.000000 15 H 2.211508 4.996716 4.262354 2.410352 0.000000 16 H 3.382958 5.080975 5.060095 4.362644 3.539671 17 O 4.667369 5.893016 4.608332 3.186556 3.511133 18 O 5.365521 3.508648 3.185792 4.610119 5.893675 19 H 3.949138 3.539509 4.362574 5.060747 5.080419 20 H 2.183416 2.516082 4.109455 4.750570 4.219549 21 H 2.176948 2.524314 4.062152 4.703746 4.211621 22 H 1.085209 4.218069 4.748891 4.108726 2.516710 23 H 1.085458 4.213131 4.705632 4.063002 2.523636 16 17 18 19 20 16 H 0.000000 17 O 2.831797 0.000000 18 O 4.465920 4.485385 0.000000 19 H 2.658704 4.465919 2.831815 0.000000 20 H 3.666637 5.551717 4.528628 2.707520 0.000000 21 H 4.972395 6.390121 5.533020 4.320467 1.733167 22 H 2.705340 4.528190 5.547694 3.661600 2.294731 23 H 4.318917 5.533728 6.389235 4.969748 2.867622 21 22 23 21 H 0.000000 22 H 2.868988 0.000000 23 H 2.276231 1.733151 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): 1.1469410 0.7499378 0.6016232 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 788.9346289202 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= 3.03D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000242 0.000000 0.000074 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) = -605.644989154 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 7.22D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.09D-02 3.36D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.52D-04 3.05D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.34D-06 2.80D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.82D-08 2.25D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.87D-10 2.40D-06. 57 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-12 1.98D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.58D-15 9.59D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 465 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 0.000967797 -0.000014962 0.000550073 2 6 0.000684663 -0.000011163 0.000294432 3 6 0.000689383 0.000013471 0.000297633 4 6 0.000972767 0.000016638 0.000552628 5 6 -0.001692377 0.000016219 -0.001065598 6 6 -0.000642163 0.000013447 -0.000327838 7 8 -0.000190803 -0.000000651 -0.000045378 8 6 -0.000642431 -0.000014483 -0.000328848 9 6 -0.001692267 -0.000017874 -0.001066035 10 6 0.000949066 -0.000002993 0.000534223 11 6 0.000941073 0.000003512 0.000525740 12 1 0.000094485 -0.000000141 0.000056113 13 1 0.000049094 -0.000000194 0.000017272 14 1 0.000049981 0.000000476 0.000018014 15 1 0.000095372 0.000000194 0.000056658 16 1 -0.000202805 -0.000009848 -0.000109733 17 8 -0.000262058 -0.000021960 -0.000004839 18 8 -0.000263312 0.000020823 -0.000007590 19 1 -0.000202823 0.000009679 -0.000109779 20 1 0.000070346 0.000003302 0.000048646 21 1 0.000080132 -0.000002100 0.000034366 22 1 0.000067655 -0.000004427 0.000048325 23 1 0.000079226 0.000003038 0.000031514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001692377 RMS 0.000471564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 34 Maximum DWI gradient std dev = 0.004788193 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27565 NET REACTION COORDINATE UP TO THIS POINT = 7.99292 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.701976 -1.423719 0.587460 2 6 0 0.981326 -0.734360 1.453290 3 6 0 0.981188 0.735945 1.453390 4 6 0 1.701245 1.425574 0.587278 5 6 0 -0.734332 0.657750 -1.486305 6 6 0 -1.524832 1.140476 -0.313735 7 8 0 -1.953718 -0.001360 0.355901 8 6 0 -1.523008 -1.142174 -0.314303 9 6 0 -0.733248 -0.657597 -1.486618 10 6 0 2.622821 -0.781082 -0.431454 11 6 0 2.621278 0.783299 -0.432598 12 1 0 1.673988 -2.497636 0.590216 13 1 0 0.356256 -1.235975 2.165715 14 1 0 0.356386 1.237344 2.166205 15 1 0 1.672973 2.499485 0.590147 16 1 0 -0.273976 1.329965 -2.171035 17 8 0 -1.799012 2.241535 0.034322 18 8 0 -1.795466 -2.243841 0.033184 19 1 0 -0.271788 -1.328730 -2.171669 20 1 0 2.360150 -1.146816 -1.418913 21 1 0 3.630426 -1.136245 -0.239575 22 1 0 2.355718 1.147130 -1.419996 23 1 0 3.628605 1.140676 -0.243471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320687 0.000000 3 C 2.435882 1.470305 0.000000 4 C 2.849293 2.435894 1.320690 0.000000 5 C 3.816885 3.677319 3.404545 3.289580 0.000000 6 C 4.218950 3.594192 3.092978 3.361649 1.494268 7 O 3.929481 3.218079 3.218970 3.930449 2.305440 8 C 3.360501 3.092311 3.594867 4.219240 2.288083 9 C 3.289233 3.404220 3.677620 3.816727 1.315347 10 C 1.516285 2.499789 2.923861 2.599317 3.801765 11 C 2.599339 2.923920 2.499818 1.516287 3.519400 12 H 1.074286 2.081783 3.417761 3.923306 4.479777 13 H 2.082570 1.072324 2.187788 3.374063 4.255916 14 H 3.374063 2.187787 1.072326 2.082567 3.855700 15 H 3.923312 3.417769 2.081785 1.074287 3.674066 16 H 4.369949 4.355796 3.881334 3.393956 1.064263 17 O 5.098722 4.312738 3.465555 3.636394 2.440129 18 O 3.634821 3.464940 4.313458 5.098884 3.442976 19 H 3.393753 3.881223 4.355902 4.369306 2.151690 20 H 2.129648 3.212605 3.700872 3.328085 3.582851 21 H 2.117911 3.169390 3.659193 3.311849 4.880970 22 H 3.326638 3.699288 3.211659 2.129557 3.129265 23 H 3.313376 3.660989 3.170483 2.118024 4.562134 6 7 8 9 10 6 C 0.000000 7 O 1.391454 0.000000 8 C 2.282651 1.391453 0.000000 9 C 2.288083 2.305444 1.494275 0.000000 10 C 4.572665 4.708779 4.163173 3.520201 0.000000 11 C 4.163164 4.708292 4.571274 3.799998 1.564382 12 H 4.928026 4.409824 3.588345 3.673386 2.211482 13 H 3.915825 3.183658 3.113024 3.855006 3.477000 14 H 3.114236 3.185618 3.917543 4.256902 3.994821 15 H 3.590246 4.411574 4.928895 4.479957 3.564828 16 H 2.247245 3.313513 3.334517 2.151688 3.984231 17 O 1.186866 2.271107 3.412800 3.442975 5.376409 18 O 3.412799 2.271104 1.186866 2.440138 4.677265 19 H 3.334518 3.313519 2.247256 1.064265 3.421553 20 H 4.641790 4.803280 4.037215 3.132576 1.085281 21 H 5.636102 5.729330 5.153979 4.563537 1.085462 22 H 4.035161 4.800425 4.637670 3.578155 2.183246 23 H 5.153916 5.729382 5.635205 4.879032 2.177175 11 12 13 14 15 11 C 0.000000 12 H 3.564834 0.000000 13 H 3.994875 2.410478 0.000000 14 H 3.477020 4.262615 2.473319 0.000000 15 H 2.211467 4.997121 4.262607 2.410468 0.000000 16 H 3.421039 5.105840 5.078252 4.383787 3.575265 17 O 4.677974 5.901737 4.613144 3.193598 3.525644 18 O 5.374771 3.523040 3.192709 4.615072 5.902493 19 H 3.981816 3.574968 4.383599 5.079023 5.105384 20 H 2.183197 2.516373 4.107688 4.748933 4.219485 21 H 2.177220 2.523804 4.063933 4.705427 4.211721 22 H 1.085288 4.217823 4.747037 4.106860 2.517078 23 H 1.085446 4.213416 4.707537 4.064886 2.523049 16 17 18 19 20 16 H 0.000000 17 O 2.832013 0.000000 18 O 4.466050 4.485378 0.000000 19 H 2.658696 4.466050 2.832031 0.000000 20 H 3.693069 5.558008 4.536650 2.743507 0.000000 21 H 5.005706 6.400252 5.544499 4.358590 1.733364 22 H 2.740946 4.535918 5.553625 3.687639 2.293951 23 H 4.356773 5.545096 6.399378 5.002896 2.867623 21 22 23 21 H 0.000000 22 H 2.869160 0.000000 23 H 2.276925 1.733347 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): 1.1450275 0.7440724 0.5983393 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 787.6542625069 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= 3.03D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000250 0.000000 0.000079 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) = -605.645302972 A.U. after 11 cycles NFock= 11 Conv=0.49D-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= 1.26D-01 7.24D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.09D-02 3.56D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.54D-04 3.06D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.36D-06 2.88D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.82D-08 2.26D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.86D-10 2.40D-06. 56 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-12 1.99D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.56D-15 9.59D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 465 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 0.000874227 -0.000011559 0.000486331 2 6 0.000631326 -0.000008926 0.000266082 3 6 0.000636798 0.000011081 0.000269899 4 6 0.000879848 0.000013032 0.000489417 5 6 -0.001540087 0.000015651 -0.000948392 6 6 -0.000588289 0.000012839 -0.000296528 7 8 -0.000171202 -0.000000624 -0.000041844 8 6 -0.000588417 -0.000013738 -0.000297528 9 6 -0.001539886 -0.000016945 -0.000948820 10 6 0.000879554 -0.000002458 0.000491608 11 6 0.000869947 0.000002764 0.000481564 12 1 0.000083932 -0.000000154 0.000048711 13 1 0.000045103 -0.000000104 0.000015124 14 1 0.000046135 0.000000386 0.000016015 15 1 0.000084947 0.000000175 0.000049369 16 1 -0.000185713 -0.000009831 -0.000096126 17 8 -0.000256089 -0.000021252 -0.000019700 18 8 -0.000256988 0.000020187 -0.000022402 19 1 -0.000185714 0.000009702 -0.000096170 20 1 0.000068300 0.000002475 0.000043990 21 1 0.000074113 -0.000001579 0.000034605 22 1 0.000065083 -0.000003818 0.000043559 23 1 0.000073072 0.000002697 0.000031234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001540087 RMS 0.000428695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 36 Maximum DWI gradient std dev = 0.005168885 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27565 NET REACTION COORDINATE UP TO THIS POINT = 8.26856 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.711769 -1.423861 0.592820 2 6 0 0.988415 -0.734487 1.456254 3 6 0 0.988346 0.736096 1.456403 4 6 0 1.711108 1.425732 0.592679 5 6 0 -0.751549 0.657750 -1.496944 6 6 0 -1.531459 1.140431 -0.316982 7 8 0 -1.955298 -0.001365 0.355759 8 6 0 -1.529637 -1.142139 -0.317562 9 6 0 -0.750461 -0.657609 -1.497261 10 6 0 2.632794 -0.781104 -0.425890 11 6 0 2.631125 0.783321 -0.427163 12 1 0 1.685135 -2.497805 0.596541 13 1 0 0.362246 -1.236011 2.167780 14 1 0 0.362542 1.237415 2.168397 15 1 0 1.684276 2.499671 0.596574 16 1 0 -0.297146 1.329958 -2.185727 17 8 0 -1.801299 2.241525 0.034171 18 8 0 -1.797758 -2.243839 0.033008 19 1 0 -0.294952 -1.328736 -2.186370 20 1 0 2.369254 -1.146562 -1.413298 21 1 0 3.640447 -1.136466 -0.234673 22 1 0 2.364320 1.146678 -1.414479 23 1 0 3.638500 1.141082 -0.239081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320604 0.000000 3 C 2.436089 1.470583 0.000000 4 C 2.849593 2.436102 1.320607 0.000000 5 C 3.842935 3.699617 3.428648 3.319789 0.000000 6 C 4.233422 3.606861 3.107700 3.379812 1.494507 7 O 3.940440 3.227073 3.228050 3.941481 2.305635 8 C 3.378590 3.106957 3.607624 4.233784 2.288222 9 C 3.319361 3.428243 3.700000 3.842849 1.315359 10 C 1.516309 2.499724 2.923890 2.599444 3.830304 11 C 2.599468 2.923952 2.499755 1.516311 3.550025 12 H 1.074280 2.081782 3.418039 3.923625 4.503069 13 H 2.082546 1.072326 2.187982 3.374204 4.272829 14 H 3.374203 2.187981 1.072328 2.082543 3.874524 15 H 3.923630 3.418048 2.081784 1.074281 3.702530 16 H 4.397679 4.379341 3.907720 3.429548 1.064316 17 O 5.107718 4.319892 3.474360 3.648898 2.440211 18 O 3.647263 3.473691 4.320699 5.107948 3.443040 19 H 3.429267 3.907540 4.379519 4.397100 2.151724 20 H 2.129247 3.211052 3.699526 3.327731 3.605821 21 H 2.118287 3.170820 3.660583 3.312358 4.909395 22 H 3.326071 3.697703 3.209961 2.129141 3.155073 23 H 3.314105 3.662632 3.172065 2.118417 4.592206 6 7 8 9 10 6 C 0.000000 7 O 1.391373 0.000000 8 C 2.282570 1.391371 0.000000 9 C 2.288223 2.305639 1.494514 0.000000 10 C 4.587500 4.719063 4.179463 3.550986 0.000000 11 C 4.179327 4.718471 4.585994 3.828383 1.564426 12 H 4.941434 4.420740 3.606685 3.701683 2.211444 13 H 3.925257 3.190420 3.124893 3.873653 3.476989 14 H 3.126301 3.192587 3.927163 4.273984 3.994845 15 H 3.608750 4.422632 4.942435 4.503389 3.564912 16 H 2.247589 3.313765 3.334717 2.151721 4.017233 17 O 1.186815 2.271055 3.412726 3.443040 5.386011 18 O 3.412725 2.271052 1.186816 2.440221 4.688280 19 H 3.334719 3.313772 2.247601 1.064318 3.459897 20 H 4.652720 4.810695 4.049939 3.158915 1.085352 21 H 5.651517 5.740159 5.170751 4.593855 1.085454 22 H 4.047423 4.807374 4.648097 3.600579 2.183056 23 H 5.170546 5.740174 5.650566 4.907269 2.177416 11 12 13 14 15 11 C 0.000000 12 H 3.564920 0.000000 13 H 3.994902 2.410591 0.000000 14 H 3.477011 4.262846 2.473426 0.000000 15 H 2.211429 4.997476 4.262837 2.410581 0.000000 16 H 3.459210 5.130519 5.096275 4.404788 3.610466 17 O 4.688877 5.910392 4.618060 3.200839 3.540080 18 O 5.384279 3.537317 3.199779 4.620164 5.911265 19 H 4.014663 3.609995 4.404444 5.097198 5.130188 20 H 2.183000 2.516611 4.106118 4.747503 4.219454 21 H 2.177468 2.523372 4.065501 4.706880 4.211777 22 H 1.085361 4.217553 4.745323 4.105162 2.517416 23 H 1.085437 4.213715 4.709289 4.066588 2.522514 16 17 18 19 20 16 H 0.000000 17 O 2.832203 0.000000 18 O 4.466167 4.485366 0.000000 19 H 2.658695 4.466167 2.832221 0.000000 20 H 3.720146 5.564872 4.545306 2.780076 0.000000 21 H 5.039296 6.410593 5.556258 4.396982 1.733549 22 H 2.777016 4.544189 5.560011 3.714192 2.293246 23 H 4.394817 5.556712 6.409729 5.036267 2.867592 21 22 23 21 H 0.000000 22 H 2.869354 0.000000 23 H 2.277553 1.733530 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): 1.1432111 0.7382270 0.5950235 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 786.3831102477 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= 3.03D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000258 0.000000 0.000084 Rot= 1.000000 0.000001 -0.000013 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) = -605.645587894 A.U. after 11 cycles NFock= 11 Conv=0.47D-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= 1.26D-01 7.27D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.10D-02 3.76D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.55D-04 3.07D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.38D-06 2.96D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.82D-08 2.27D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.85D-10 2.41D-06. 57 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-12 1.99D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.55D-15 9.59D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 466 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000788597 -0.000008810 0.000429039 2 6 0.000578247 -0.000007122 0.000237377 3 6 0.000584703 0.000009134 0.000242000 4 6 0.000795083 0.000010078 0.000432827 5 6 -0.001397707 0.000015081 -0.000841355 6 6 -0.000537580 0.000012304 -0.000267246 7 8 -0.000153923 -0.000000602 -0.000039148 8 6 -0.000537547 -0.000013061 -0.000268247 9 6 -0.001397392 -0.000015996 -0.000841772 10 6 0.000813834 -0.000002051 0.000451777 11 6 0.000802141 0.000002110 0.000439720 12 1 0.000074562 -0.000000160 0.000042241 13 1 0.000041059 -0.000000022 0.000012881 14 1 0.000042275 0.000000310 0.000013969 15 1 0.000075745 0.000000145 0.000043045 16 1 -0.000169519 -0.000009771 -0.000083675 17 8 -0.000248088 -0.000020478 -0.000030430 18 8 -0.000248599 0.000019491 -0.000033127 19 1 -0.000169498 0.000009684 -0.000083718 20 1 0.000065947 0.000001749 0.000039780 21 1 0.000068410 -0.000001094 0.000034450 22 1 0.000062047 -0.000003369 0.000039202 23 1 0.000067204 0.000002448 0.000030408 ------------------------------------------------------------------- Cartesian Forces: Max 0.001397707 RMS 0.000388783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 37 Maximum DWI gradient std dev = 0.005586082 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27565 NET REACTION COORDINATE UP TO THIS POINT = 8.54421 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.721515 -1.423988 0.598032 2 6 0 0.995558 -0.734603 1.459154 3 6 0 0.995581 0.736236 1.459370 4 6 0 1.720947 1.425873 0.597946 5 6 0 -0.768770 0.657752 -1.507361 6 6 0 -1.538142 1.140386 -0.320202 7 8 0 -1.956885 -0.001371 0.355630 8 6 0 -1.536319 -1.142104 -0.320794 9 6 0 -0.767677 -0.657621 -1.507683 10 6 0 2.642979 -0.781126 -0.420248 11 6 0 2.641139 0.783340 -0.421693 12 1 0 1.696071 -2.497952 0.602590 13 1 0 0.368222 -1.236042 2.169715 14 1 0 0.368738 1.237483 2.170505 15 1 0 1.695415 2.499835 0.602760 16 1 0 -0.320358 1.329956 -2.200137 17 8 0 -1.803734 2.241513 0.033916 18 8 0 -1.800195 -2.243835 0.032726 19 1 0 -0.318153 -1.328743 -2.200789 20 1 0 2.378955 -1.146375 -1.407676 21 1 0 3.650632 -1.136626 -0.229316 22 1 0 2.373346 1.146225 -1.408991 23 1 0 3.648516 1.141490 -0.234410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320529 0.000000 3 C 2.436278 1.470839 0.000000 4 C 2.849860 2.436293 1.320532 0.000000 5 C 3.868829 3.721789 3.452620 3.349778 0.000000 6 C 4.247886 3.619575 3.122494 3.397964 1.494730 7 O 3.951357 3.236095 3.237184 3.952491 2.305818 8 C 3.396643 3.121646 3.620451 4.248337 2.288352 9 C 3.349244 3.452108 3.722274 3.868833 1.315374 10 C 1.516331 2.499662 2.923913 2.599559 3.859043 11 C 2.599585 2.923982 2.499695 1.516333 3.580771 12 H 1.074276 2.081783 3.418294 3.923907 4.526125 13 H 2.082526 1.072329 2.188162 3.374331 4.289533 14 H 3.374330 2.188160 1.072331 2.082522 3.893162 15 H 3.923912 3.418303 2.081785 1.074276 3.730695 16 H 4.425291 4.402777 3.933979 3.464880 1.064363 17 O 5.116786 4.327193 3.483381 3.661526 2.440283 18 O 3.659804 3.482630 4.328106 5.117096 3.443097 19 H 3.464494 3.933703 4.403045 4.424789 2.151758 20 H 2.128887 3.209682 3.698365 3.327455 3.629461 21 H 2.118625 3.172061 3.661771 3.312770 4.938046 22 H 3.325509 3.696223 3.208398 2.128761 3.181379 23 H 3.314810 3.664160 3.173513 2.118776 4.622425 6 7 8 9 10 6 C 0.000000 7 O 1.391296 0.000000 8 C 2.282490 1.391293 0.000000 9 C 2.288353 2.305823 1.494738 0.000000 10 C 4.602607 4.729562 4.196037 3.581947 0.000000 11 C 4.195732 4.728829 4.600942 3.856912 1.564468 12 H 4.954714 4.431478 3.624819 3.729629 2.211408 13 H 3.934631 3.197098 3.136676 3.892056 3.476978 14 H 3.138350 3.199539 3.936781 4.290912 3.994865 15 H 3.627100 4.433554 4.955883 4.526624 3.564986 16 H 2.247908 3.314000 3.334902 2.151755 4.050437 17 O 1.186768 2.271010 3.412651 3.443097 5.395912 18 O 3.412651 2.271005 1.186769 2.440293 4.699628 19 H 3.334904 3.314006 2.247920 1.064365 3.498359 20 H 4.664282 4.818692 4.063337 3.185934 1.085417 21 H 5.667135 5.751105 5.187760 4.624405 1.085449 22 H 4.060201 4.814744 4.658980 3.623482 2.182886 23 H 5.187367 5.751069 5.666107 4.935664 2.177634 11 12 13 14 15 11 C 0.000000 12 H 3.564995 0.000000 13 H 3.994928 2.410702 0.000000 14 H 3.477001 4.263056 2.473525 0.000000 15 H 2.211391 4.997787 4.263047 2.410690 0.000000 16 H 3.497444 5.155012 5.114107 4.425597 3.645297 17 O 4.700078 5.918999 4.623031 3.208227 3.554484 18 O 5.394046 3.551507 3.206930 4.625359 5.920020 19 H 4.047652 3.644597 4.425044 5.115227 5.154838 20 H 2.182820 2.516796 4.104731 4.746275 4.219470 21 H 2.177695 2.523011 4.066872 4.708116 4.211777 22 H 1.085429 4.217248 4.743717 4.103604 2.517735 23 H 1.085428 4.214041 4.710924 4.068141 2.522014 16 17 18 19 20 16 H 0.000000 17 O 2.832372 0.000000 18 O 4.466272 4.485350 0.000000 19 H 2.658701 4.466272 2.832390 0.000000 20 H 3.747866 5.572330 4.554611 2.817212 0.000000 21 H 5.073157 6.421154 5.568312 4.435637 1.733722 22 H 2.813487 4.552980 5.566821 3.741200 2.292607 23 H 4.433008 5.568579 6.420299 5.069828 2.867518 21 22 23 21 H 0.000000 22 H 2.869581 0.000000 23 H 2.278122 1.733701 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): 1.1414950 0.7324044 0.5916771 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 785.1216775512 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= 3.03D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000267 0.000000 0.000089 Rot= 1.000000 0.000001 -0.000011 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) = -605.645845899 A.U. after 11 cycles NFock= 11 Conv=0.45D-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= 1.26D-01 7.29D-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 3.95D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.57D-04 3.07D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.41D-06 3.04D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.82D-08 2.27D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.85D-10 2.41D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-12 2.00D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.54D-15 9.59D-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 0.000709782 -0.000006583 0.000377229 2 6 0.000525852 -0.000005679 0.000208678 3 6 0.000533627 0.000007558 0.000214381 4 6 0.000717441 0.000007638 0.000381969 5 6 -0.001264507 0.000014532 -0.000743540 6 6 -0.000489839 0.000011846 -0.000239831 7 8 -0.000138833 -0.000000584 -0.000037128 8 6 -0.000489616 -0.000012452 -0.000240850 9 6 -0.001264048 -0.000015036 -0.000743946 10 6 0.000751865 -0.000001768 0.000414731 11 6 0.000737400 0.000001528 0.000400004 12 1 0.000066165 -0.000000163 0.000036533 13 1 0.000037004 0.000000060 0.000010567 14 1 0.000038463 0.000000246 0.000011921 15 1 0.000067574 0.000000107 0.000037533 16 1 -0.000154191 -0.000009670 -0.000072298 17 8 -0.000238305 -0.000019675 -0.000037620 18 8 -0.000238376 0.000018773 -0.000040366 19 1 -0.000154141 0.000009628 -0.000072341 20 1 0.000063447 0.000001090 0.000035990 21 1 0.000063005 -0.000000619 0.000034060 22 1 0.000058635 -0.000003071 0.000035199 23 1 0.000061596 0.000002293 0.000029126 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264507 RMS 0.000351572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 39 Maximum DWI gradient std dev = 0.006046164 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27565 NET REACTION COORDINATE UP TO THIS POINT = 8.81986 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.731222 -1.424100 0.603095 2 6 0 1.002724 -0.734708 1.461956 3 6 0 1.002872 0.736367 1.462264 4 6 0 1.730775 1.425998 0.603086 5 6 0 -0.785989 0.657758 -1.517554 6 6 0 -1.544881 1.140342 -0.323390 7 8 0 -1.958490 -0.001378 0.355511 8 6 0 -1.543054 -1.142068 -0.323996 9 6 0 -0.784888 -0.657630 -1.517882 10 6 0 2.653398 -0.781148 -0.414513 11 6 0 2.651321 0.783355 -0.416194 12 1 0 1.706815 -2.498082 0.608371 13 1 0 0.374133 -1.236066 2.171469 14 1 0 0.374949 1.237549 2.172496 15 1 0 1.706432 2.499979 0.608732 16 1 0 -0.343589 1.329960 -2.214250 17 8 0 -1.806314 2.241499 0.033572 18 8 0 -1.802773 -2.243830 0.032352 19 1 0 -0.341368 -1.328749 -2.214913 20 1 0 2.389297 -1.146270 -1.402034 21 1 0 3.661003 -1.136713 -0.223466 22 1 0 2.382758 1.145749 -1.403532 23 1 0 3.658653 1.141916 -0.229502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320459 0.000000 3 C 2.436449 1.471075 0.000000 4 C 2.850098 2.436466 1.320463 0.000000 5 C 3.894565 3.743787 3.476424 3.379558 0.000000 6 C 4.262346 3.632295 3.137324 3.416121 1.494936 7 O 3.962249 3.245117 3.246357 3.963505 2.305991 8 C 3.414664 3.136328 3.633316 4.262910 2.288472 9 C 3.378880 3.475764 3.744408 3.894685 1.315389 10 C 1.516351 2.499603 2.923933 2.599661 3.887999 11 C 2.599690 2.924010 2.499640 1.516353 3.611630 12 H 1.074272 2.081787 3.418527 3.924156 4.548951 13 H 2.082510 1.072332 2.188327 3.374446 4.305967 14 H 3.374444 2.188325 1.072333 2.082505 3.911573 15 H 3.924162 3.418537 2.081788 1.074272 3.758595 16 H 4.452766 4.426049 3.960059 3.499942 1.064406 17 O 5.125928 4.334603 3.492579 3.674287 2.440346 18 O 3.672441 3.491709 4.335651 5.126338 3.443149 19 H 3.499413 3.959651 4.426434 4.452362 2.151792 20 H 2.128566 3.208490 3.697392 3.327269 3.653807 21 H 2.118926 3.173122 3.662755 3.313073 4.966944 22 H 3.324932 3.694812 3.206941 2.128412 3.208130 23 H 3.315516 3.665611 3.174857 2.119108 4.652777 6 7 8 9 10 6 C 0.000000 7 O 1.391224 0.000000 8 C 2.282411 1.391220 0.000000 9 C 2.288473 2.305995 1.494945 0.000000 10 C 4.618006 4.740306 4.212917 3.613100 0.000000 11 C 4.212382 4.739377 4.616117 3.885574 1.564506 12 H 4.967881 4.442064 3.642765 3.757233 2.211373 13 H 3.943888 3.203637 3.148300 3.910145 3.476967 14 H 3.150340 3.206448 3.946363 4.307646 3.994882 15 H 3.645340 4.444386 4.969271 4.549688 3.565049 16 H 2.248202 3.314218 3.335071 2.151788 4.083842 17 O 1.186724 2.270969 3.412578 3.443148 5.406127 18 O 3.412578 2.270963 1.186726 2.440357 4.711325 19 H 3.335074 3.314224 2.248214 1.064407 3.536938 20 H 4.676519 4.827318 4.077447 3.213665 1.085477 21 H 5.682974 5.762197 5.205031 4.655210 1.085446 22 H 4.073461 4.822507 4.670279 3.646812 2.182736 23 H 5.204381 5.762088 5.681837 4.964207 2.177830 11 12 13 14 15 11 C 0.000000 12 H 3.565060 0.000000 13 H 3.994953 2.410809 0.000000 14 H 3.476992 4.263248 2.473615 0.000000 15 H 2.211354 4.998061 4.263238 2.410795 0.000000 16 H 3.535713 5.179310 5.131681 4.446164 3.679777 17 O 4.711579 5.927571 4.628003 3.215714 3.568894 18 O 5.404072 3.565620 3.214083 4.630625 5.928782 19 H 4.080755 3.678767 4.445321 5.133064 5.179345 20 H 2.182657 2.516924 4.103520 4.745256 4.219552 21 H 2.177903 2.522723 4.068058 4.709130 4.211702 22 H 1.085492 4.216889 4.742178 4.102158 2.518048 23 H 1.085421 4.214414 4.712487 4.069576 2.521535 16 17 18 19 20 16 H 0.000000 17 O 2.832520 0.000000 18 O 4.466365 4.485331 0.000000 19 H 2.658710 4.466366 2.832539 0.000000 20 H 3.776252 5.580420 4.564598 2.854926 0.000000 21 H 5.107294 6.431946 5.580681 4.474563 1.733883 22 H 2.850292 4.562265 5.574018 3.768599 2.292028 23 H 4.471301 5.580694 6.431097 5.103549 2.867384 21 22 23 21 H 0.000000 22 H 2.869860 0.000000 23 H 2.278638 1.733860 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): 1.1398831 0.7266075 0.5883011 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 783.8704769185 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000276 0.000000 0.000094 Rot= 1.000000 0.000001 -0.000009 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46074845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.646078799 A.U. after 11 cycles NFock= 11 Conv=0.43D-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= 1.26D-01 7.31D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.11D-02 4.15D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.58D-04 3.08D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.43D-06 3.12D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.82D-08 2.28D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.84D-10 2.41D-06. 58 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-12 2.00D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.54D-15 9.58D-09. 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 0.000636839 -0.000004775 0.000330094 2 6 0.000474427 -0.000004542 0.000180236 3 6 0.000484020 0.000006296 0.000187431 4 6 0.000646122 0.000005599 0.000336165 5 6 -0.001139852 0.000014027 -0.000654125 6 6 -0.000444883 0.000011466 -0.000214146 7 8 -0.000125691 -0.000000572 -0.000035587 8 6 -0.000444426 -0.000011905 -0.000215205 9 6 -0.001139210 -0.000014066 -0.000654520 10 6 0.000693661 -0.000001611 0.000380517 11 6 0.000675395 0.000000993 0.000362141 12 1 0.000058568 -0.000000168 0.000031447 13 1 0.000032970 0.000000146 0.000008189 14 1 0.000034756 0.000000191 0.000009917 15 1 0.000060290 0.000000060 0.000032718 16 1 -0.000139703 -0.000009528 -0.000061922 17 8 -0.000227025 -0.000018867 -0.000041824 18 8 -0.000226578 0.000018062 -0.000044688 19 1 -0.000139615 0.000009536 -0.000061966 20 1 0.000060954 0.000000464 0.000032611 21 1 0.000057879 -0.000000119 0.000033584 22 1 0.000054885 -0.000002929 0.000031504 23 1 0.000056219 0.000002243 0.000027430 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139852 RMS 0.000316845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 48 Maximum DWI gradient std dev = 0.006557683 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27565 NET REACTION COORDINATE UP TO THIS POINT = 9.09551 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.740890 -1.424201 0.608001 2 6 0 1.009877 -0.734804 1.464621 3 6 0 1.010198 0.736489 1.465061 4 6 0 1.740610 1.426108 0.608103 5 6 0 -0.803202 0.657768 -1.527518 6 6 0 -1.551678 1.140300 -0.326540 7 8 0 -1.960126 -0.001385 0.355400 8 6 0 -1.549843 -1.142032 -0.327163 9 6 0 -0.802087 -0.657636 -1.527853 10 6 0 2.664082 -0.781173 -0.408663 11 6 0 2.661668 0.783365 -0.410676 12 1 0 1.717374 -2.498195 0.613883 13 1 0 0.379918 -1.236085 2.172979 14 1 0 0.381151 1.237613 2.174343 15 1 0 1.717368 2.500106 0.614517 16 1 0 -0.366820 1.329971 -2.228056 17 8 0 -1.809036 2.241484 0.033154 18 8 0 -1.805485 -2.243824 0.031898 19 1 0 -0.364572 -1.328750 -2.228730 20 1 0 2.400357 -1.146268 -1.396354 21 1 0 3.671591 -1.136706 -0.217055 22 1 0 2.392502 1.145222 -1.398113 23 1 0 3.668909 1.142387 -0.224417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320396 0.000000 3 C 2.436605 1.471294 0.000000 4 C 2.850309 2.436624 1.320399 0.000000 5 C 3.920133 3.765556 3.500021 3.409135 0.000000 6 C 4.276802 3.644975 3.152159 3.434298 1.495127 7 O 3.973126 3.254105 3.255554 3.974550 2.306152 8 C 3.432648 3.150951 3.646192 4.277517 2.288582 9 C 3.408258 3.499153 3.766363 3.920409 1.315405 10 C 1.516369 2.499547 2.923948 2.599751 3.917199 11 C 2.599785 2.924037 2.499589 1.516370 3.642586 12 H 1.074268 2.081791 3.418741 3.924377 4.571543 13 H 2.082496 1.072335 2.188481 3.374551 4.322052 14 H 3.374547 2.188477 1.072337 2.082490 3.929719 15 H 3.924383 3.418752 2.081793 1.074269 3.786265 16 H 4.480081 4.449096 3.985914 3.534728 1.064443 17 O 5.135141 4.342081 3.501921 3.687193 2.440401 18 O 3.685167 3.500872 4.343304 5.135680 3.443194 19 H 3.533995 3.985314 4.449640 4.479805 2.151824 20 H 2.128282 3.207478 3.696622 3.327197 3.678932 21 H 2.119192 3.174000 3.663521 3.313245 4.996121 22 H 3.324308 3.693426 3.205556 2.128089 3.235256 23 H 3.316255 3.667035 3.176135 2.119416 4.683236 6 7 8 9 10 6 C 0.000000 7 O 1.391157 0.000000 8 C 2.282334 1.391151 0.000000 9 C 2.288584 2.306157 1.495137 0.000000 10 C 4.633728 4.751333 4.230133 3.644472 0.000000 11 C 4.229275 4.750125 4.631518 3.914354 1.564541 12 H 4.980939 4.452515 3.660527 3.784491 2.211339 13 H 3.952956 3.209966 3.159673 3.927836 3.476957 14 H 3.162232 3.213293 3.955879 4.324150 3.994896 15 H 3.663512 4.455173 4.982630 4.572608 3.565103 16 H 2.248472 3.314420 3.335227 2.151819 4.117461 17 O 1.186684 2.270933 3.412505 3.443194 5.416682 18 O 3.412506 2.270925 1.186686 2.440414 4.723397 19 H 3.335230 3.314426 2.248486 1.064445 3.575644 20 H 4.689507 4.836653 4.092342 3.242175 1.085532 21 H 5.699060 5.773465 5.222598 4.686309 1.085445 22 H 4.087157 4.830620 4.681939 3.670495 2.182605 23 H 5.221586 5.773252 5.697763 4.992878 2.178005 11 12 13 14 15 11 C 0.000000 12 H 3.565116 0.000000 13 H 3.994977 2.410912 0.000000 14 H 3.476985 4.263425 2.473698 0.000000 15 H 2.211318 4.998302 4.263414 2.410896 0.000000 16 H 3.573987 5.203397 5.148919 4.466442 3.713930 17 O 4.723377 5.936108 4.632910 3.223254 3.583350 18 O 5.414352 3.579658 3.221142 4.635931 5.937577 19 H 4.113937 3.712486 4.465187 5.150667 5.203717 20 H 2.182505 2.516987 4.102485 4.744466 4.219731 21 H 2.178097 2.522513 4.069060 4.709901 4.211520 22 H 1.085551 4.216445 4.740656 4.100794 2.518372 23 H 1.085413 4.214864 4.714032 4.070930 2.521056 16 17 18 19 20 16 H 0.000000 17 O 2.832651 0.000000 18 O 4.466449 4.485310 0.000000 19 H 2.658722 4.466449 2.832672 0.000000 20 H 3.805358 5.589217 4.575329 2.893264 0.000000 21 H 5.141729 6.442984 5.593394 4.513793 1.734035 22 H 2.887351 4.572006 5.581547 3.796303 2.291504 23 H 4.509641 5.593052 6.442136 5.137388 2.867159 21 22 23 21 H 0.000000 22 H 2.870219 0.000000 23 H 2.279106 1.734007 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): 1.1383799 0.7208388 0.5848968 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 782.6300823145 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000286 0.000000 0.000098 Rot= 1.000000 0.000001 -0.000007 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) = -605.646288276 A.U. after 11 cycles NFock= 11 Conv=0.41D-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= 1.26D-01 7.33D-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 4.33D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.60D-04 3.08D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.45D-06 3.19D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.82D-08 2.29D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.84D-10 2.41D-06. 55 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-12 2.01D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.54D-15 9.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 465 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 0.000568954 -0.000003310 0.000286935 2 6 0.000424126 -0.000003668 0.000152197 3 6 0.000436305 0.000005304 0.000161523 4 6 0.000580547 0.000003868 0.000294929 5 6 -0.001023211 0.000013591 -0.000572408 6 6 -0.000402548 0.000011162 -0.000190068 7 8 -0.000114194 -0.000000566 -0.000034316 8 6 -0.000401794 -0.000011408 -0.000191200 9 6 -0.001022327 -0.000013075 -0.000572795 10 6 0.000639349 -0.000001601 0.000349284 11 6 0.000615696 0.000000469 0.000325750 12 1 0.000051624 -0.000000179 0.000026860 13 1 0.000028972 0.000000245 0.000005739 14 1 0.000031214 0.000000149 0.000008011 15 1 0.000053790 0.000000002 0.000028520 16 1 -0.000126033 -0.000009345 -0.000052482 17 8 -0.000214557 -0.000018070 -0.000043542 18 8 -0.000213469 0.000017379 -0.000046622 19 1 -0.000125893 0.000009411 -0.000052530 20 1 0.000058641 -0.000000166 0.000029666 21 1 0.000053000 0.000000458 0.000033180 22 1 0.000050779 -0.000002966 0.000028065 23 1 0.000051032 0.000002319 0.000025302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023211 RMS 0.000284427 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 47 Maximum DWI gradient std dev = 0.007125735 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27565 NET REACTION COORDINATE UP TO THIS POINT = 9.37115 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750512 -1.424292 0.612738 2 6 0 1.016974 -0.734892 1.467102 3 6 0 1.017543 0.736603 1.467736 4 6 0 1.750469 1.426205 0.613004 5 6 0 -0.820401 0.657784 -1.537247 6 6 0 -1.558535 1.140261 -0.329644 7 8 0 -1.961805 -0.001394 0.355295 8 6 0 -1.556685 -1.141996 -0.330288 9 6 0 -0.819265 -0.657636 -1.537588 10 6 0 2.675076 -0.781201 -0.402663 11 6 0 2.672169 0.783368 -0.405159 12 1 0 1.727739 -2.498297 0.619107 13 1 0 0.385496 -1.236096 2.174166 14 1 0 0.387334 1.237677 2.176025 15 1 0 1.728274 2.500218 0.620146 16 1 0 -0.390029 1.329991 -2.241540 17 8 0 -1.811899 2.241469 0.032678 18 8 0 -1.808327 -2.243817 0.031378 19 1 0 -0.387740 -1.328743 -2.242226 20 1 0 2.412265 -1.146412 -1.390609 21 1 0 3.682438 -1.136567 -0.209959 22 1 0 2.402488 1.144596 -1.392747 23 1 0 3.679270 1.142945 -0.219256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320336 0.000000 3 C 2.436745 1.471495 0.000000 4 C 2.850497 2.436769 1.320340 0.000000 5 C 3.945511 3.787031 3.523375 3.438520 0.000000 6 C 4.291247 3.657560 3.166969 3.452515 1.495303 7 O 3.983994 3.263014 3.264763 3.985654 2.306303 8 C 3.450585 3.165449 3.659053 4.292170 2.288683 9 C 3.437356 3.522202 3.788105 3.946008 1.315420 10 C 1.516385 2.499494 2.923959 2.599831 3.946685 11 C 2.599871 2.924064 2.499542 1.516386 3.673614 12 H 1.074266 2.081797 3.418936 3.924573 4.593879 13 H 2.082485 1.072338 2.188623 3.374645 4.337690 14 H 3.374640 2.188618 1.072340 2.082478 3.947567 15 H 3.924579 3.418950 2.081798 1.074265 3.813744 16 H 4.507204 4.471848 4.011495 3.569231 1.064477 17 O 5.144418 4.349577 3.511375 3.700257 2.440449 18 O 3.697964 3.510055 4.351042 5.145132 3.443235 19 H 3.568202 4.010610 4.472615 4.507107 2.151855 20 H 2.128034 3.206665 3.696096 3.327281 3.704963 21 H 2.119423 3.174677 3.664026 3.313241 5.025628 22 H 3.323586 3.692000 3.204199 2.127785 3.262649 23 H 3.317081 3.668501 3.177396 2.119708 4.713758 6 7 8 9 10 6 C 0.000000 7 O 1.391095 0.000000 8 C 2.282258 1.391086 0.000000 9 C 2.288686 2.306308 1.495315 0.000000 10 C 4.649819 4.762696 4.247731 3.676105 0.000000 11 C 4.246403 4.761078 4.647132 3.943222 1.564574 12 H 4.993879 4.462831 3.678089 3.811377 2.211307 13 H 3.961742 3.215992 3.170680 3.945020 3.476946 14 H 3.173999 3.220063 3.965306 4.340393 3.994905 15 H 3.681670 4.465970 4.995998 4.595412 3.565148 16 H 2.248721 3.314606 3.335369 2.151849 4.151322 17 O 1.186646 2.270900 3.412435 3.443235 5.427615 18 O 3.412436 2.270890 1.186649 2.440465 4.735879 19 H 3.335373 3.314613 2.248736 1.064478 3.614504 20 H 4.703379 4.846828 4.108146 3.271589 1.085581 21 H 5.715423 5.784947 5.240507 4.717765 1.085447 22 H 4.101209 4.839008 4.693866 3.694417 2.182491 23 H 5.238968 5.784578 5.713887 5.021644 2.178160 11 12 13 14 15 11 C 0.000000 12 H 3.565164 0.000000 13 H 3.995001 2.411012 0.000000 14 H 3.476979 4.263588 2.473775 0.000000 15 H 2.211281 4.998515 4.263575 2.410993 0.000000 16 H 3.612222 5.227239 5.165724 4.486389 3.747784 17 O 4.735465 5.944604 4.637669 3.230814 3.597901 18 O 5.424875 3.593599 3.227987 4.641254 5.946433 19 H 4.147152 3.745708 4.484528 5.167997 5.227966 20 H 2.182364 2.516967 4.101641 4.743954 4.220058 21 H 2.178278 2.522401 4.069863 4.710378 4.211179 22 H 1.085607 4.215864 4.739074 4.099468 2.518732 23 H 1.085406 4.215444 4.715640 4.072246 2.520549 16 17 18 19 20 16 H 0.000000 17 O 2.832767 0.000000 18 O 4.466523 4.485288 0.000000 19 H 2.658736 4.466524 2.832791 0.000000 20 H 3.835298 5.598843 4.586910 2.932324 0.000000 21 H 5.176506 6.454280 5.606492 4.553393 1.734177 22 H 2.924547 4.582142 5.589315 3.824186 2.291030 23 H 4.547946 5.605636 6.453425 5.171288 2.866797 21 22 23 21 H 0.000000 22 H 2.870707 0.000000 23 H 2.279533 1.734143 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): 1.1369906 0.7151013 0.5814653 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 781.4012063748 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000297 0.000000 0.000102 Rot= 1.000000 0.000002 -0.000004 -0.000001 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) = -605.646475902 A.U. after 11 cycles NFock= 11 Conv=0.40D-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= 1.26D-01 7.35D-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 4.50D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.62D-04 3.09D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.47D-06 3.26D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.82D-08 2.30D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.84D-10 2.41D-06. 55 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-12 2.01D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.54D-15 9.66D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 465 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 0.000505375 -0.000002135 0.000247091 2 6 0.000374953 -0.000003022 0.000124579 3 6 0.000390945 0.000004547 0.000137059 4 6 0.000520359 0.000002358 0.000257976 5 6 -0.000914149 0.000013255 -0.000497790 6 6 -0.000362703 0.000010931 -0.000167496 7 8 -0.000104008 -0.000000567 -0.000033115 8 6 -0.000361550 -0.000010941 -0.000168750 9 6 -0.000912934 -0.000012039 -0.000498173 10 6 0.000589284 -0.000001783 0.000321362 11 6 0.000557692 -0.000000092 0.000290261 12 1 0.000045195 -0.000000200 0.000022656 13 1 0.000025012 0.000000374 0.000003178 14 1 0.000027905 0.000000122 0.000006270 15 1 0.000048013 -0.000000073 0.000024895 16 1 -0.000113163 -0.000009122 -0.000043918 17 8 -0.000201222 -0.000017288 -0.000043214 18 8 -0.000199295 0.000016740 -0.000046653 19 1 -0.000112951 0.000009259 -0.000043975 20 1 0.000056736 -0.000000849 0.000027242 21 1 0.000048312 0.000001201 0.000033044 22 1 0.000046216 -0.000003237 0.000024831 23 1 0.000045979 0.000002563 0.000022640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914149 RMS 0.000254179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 47 Maximum DWI gradient std dev = 0.007764423 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27565 NET REACTION COORDINATE UP TO THIS POINT = 9.64680 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.760067 -1.424375 0.617278 2 6 0 1.023956 -0.734972 1.469339 3 6 0 1.024900 0.736708 1.470268 4 6 0 1.760380 1.426288 0.617798 5 6 0 -0.837578 0.657809 -1.546730 6 6 0 -1.565453 1.140226 -0.332694 7 8 0 -1.963539 -0.001403 0.355199 8 6 0 -1.563577 -1.141957 -0.333363 9 6 0 -0.836410 -0.657626 -1.547079 10 6 0 2.686452 -0.781235 -0.396452 11 6 0 2.682793 0.783361 -0.399683 12 1 0 1.737871 -2.498388 0.624002 13 1 0 0.390755 -1.236099 2.174920 14 1 0 0.393505 1.237743 2.177534 15 1 0 1.739216 2.500314 0.625662 16 1 0 -0.413197 1.330024 -2.254686 17 8 0 -1.814902 2.241454 0.032162 18 8 0 -1.811292 -2.243808 0.030805 19 1 0 -0.410842 -1.328724 -2.255385 20 1 0 2.425250 -1.146776 -1.384751 21 1 0 3.693608 -1.136225 -0.201961 22 1 0 2.412549 1.143790 -1.387467 23 1 0 3.689701 1.143663 -0.214194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320282 0.000000 3 C 2.436872 1.471681 0.000000 4 C 2.850663 2.436901 1.320286 0.000000 5 C 3.970665 3.808125 3.546453 3.467727 0.000000 6 C 4.305660 3.669977 3.181734 3.470797 1.495465 7 O 3.994844 3.271782 3.273982 3.996853 2.306444 8 C 3.468442 3.179733 3.671878 4.306888 2.288775 9 C 3.466127 3.544816 3.809597 3.971487 1.315435 10 C 1.516399 2.499442 2.923962 2.599899 3.976528 11 C 2.599948 2.924092 2.499500 1.516400 3.704658 12 H 1.074263 2.081804 3.419114 3.924746 4.615906 13 H 2.082478 1.072342 2.188754 3.374731 4.352743 14 H 3.374724 2.188747 1.072343 2.082468 3.965102 15 H 3.924753 3.419132 2.081805 1.074263 3.841091 16 H 4.534090 4.494216 4.036760 3.603452 1.064506 17 O 5.153743 4.357029 3.520921 3.713503 2.440491 18 O 3.710799 3.519176 4.358844 5.154708 3.443272 19 H 3.601970 4.035437 4.495315 4.534256 2.151884 20 H 2.127827 3.206093 3.695893 3.327599 3.732132 21 H 2.119614 3.175105 3.664182 3.312982 5.055552 22 H 3.322681 3.690430 3.202801 2.127491 3.290117 23 H 3.318080 3.670116 3.178709 2.119993 4.744256 6 7 8 9 10 6 C 0.000000 7 O 1.391038 0.000000 8 C 2.282184 1.391025 0.000000 9 C 2.288779 2.306450 1.495479 0.000000 10 C 4.666345 4.774467 4.265777 3.708069 0.000000 11 C 4.263735 4.772222 4.662929 3.972121 1.564603 12 H 5.006669 4.472988 3.695404 3.837827 2.211277 13 H 3.970113 3.221577 3.181157 3.961545 3.476936 14 H 3.185635 3.226770 3.974639 4.356359 3.994907 15 H 3.699882 4.476844 5.009423 4.618143 3.565184 16 H 2.248949 3.314778 3.335498 2.151876 4.185484 17 O 1.186612 2.270871 3.412367 3.443271 5.438984 18 O 3.412368 2.270857 1.186616 2.440510 4.748829 19 H 3.335504 3.314785 2.248966 1.064508 3.653574 20 H 4.718359 4.858063 4.125068 3.302127 1.085625 21 H 5.732107 5.796686 5.258831 4.749680 1.085453 22 H 4.115466 4.847525 4.705885 3.718374 2.182397 23 H 5.256492 5.796077 5.730201 5.050436 2.178293 11 12 13 14 15 11 C 0.000000 12 H 3.565204 0.000000 13 H 3.995027 2.411108 0.000000 14 H 3.476974 4.263737 2.473845 0.000000 15 H 2.211244 4.998702 4.263723 2.411085 0.000000 16 H 3.650347 5.250778 5.181963 4.505980 3.781384 17 O 4.747819 5.953031 4.642167 3.238383 3.612618 18 O 5.435612 3.607389 3.234458 4.646588 5.955389 19 H 4.180324 3.778352 4.503192 5.185026 5.252115 20 H 2.182227 2.516829 4.101025 4.743816 4.220624 21 H 2.178451 2.522422 4.070428 4.710457 4.210585 22 H 1.085661 4.215051 4.737312 4.098122 2.519172 23 H 1.085398 4.216248 4.717434 4.073589 2.519971 16 17 18 19 20 16 H 0.000000 17 O 2.832870 0.000000 18 O 4.466589 4.485264 0.000000 19 H 2.658749 4.466590 2.832897 0.000000 20 H 3.866278 5.609513 4.599518 2.972293 0.000000 21 H 5.211709 6.465850 5.620040 4.593486 1.734311 22 H 2.961688 4.592554 5.597156 3.852031 2.290603 23 H 4.586078 5.618407 6.464976 5.205153 2.866209 21 22 23 21 H 0.000000 22 H 2.871412 0.000000 23 H 2.279924 1.734269 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): 1.1357220 0.7093990 0.5780082 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 780.1848481981 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000308 0.000000 0.000106 Rot= 1.000000 0.000003 -0.000001 -0.000001 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) = -605.646643177 A.U. after 11 cycles NFock= 11 Conv=0.39D-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= 1.26D-01 7.37D-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 4.66D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.63D-04 3.09D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.50D-06 3.32D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.82D-08 2.30D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.84D-10 2.41D-06. 54 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-12 2.01D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.54D-15 9.64D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 464 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 0.000445326 -0.000001225 0.000209833 2 6 0.000326699 -0.000002575 0.000097211 3 6 0.000348550 0.000003990 0.000114565 4 6 0.000465486 0.000000989 0.000225256 5 6 -0.000812339 0.000013068 -0.000429771 6 6 -0.000325254 0.000010776 -0.000146341 7 8 -0.000094802 -0.000000578 -0.000031813 8 6 -0.000323535 -0.000010475 -0.000147797 9 6 -0.000810655 -0.000010908 -0.000430159 10 6 0.000544251 -0.000002260 0.000297419 11 6 0.000500442 -0.000000776 0.000254733 12 1 0.000039138 -0.000000233 0.000018707 13 1 0.000021067 0.000000561 0.000000408 14 1 0.000024927 0.000000120 0.000004803 15 1 0.000042953 -0.000000181 0.000021846 16 1 -0.000101085 -0.000008854 -0.000036182 17 8 -0.000187351 -0.000016511 -0.000041209 18 8 -0.000184262 0.000016157 -0.000045230 19 1 -0.000100767 0.000009085 -0.000036255 20 1 0.000055605 -0.000001634 0.000025560 21 1 0.000043684 0.000002281 0.000033464 22 1 0.000040970 -0.000003863 0.000021748 23 1 0.000040950 0.000003047 0.000019203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812339 RMS 0.000226005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 63 Maximum DWI gradient std dev = 0.008498864 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27564 NET REACTION COORDINATE UP TO THIS POINT = 9.92244 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.769512 -1.424454 0.621576 2 6 0 1.030739 -0.735045 1.471245 3 6 0 1.032274 0.736806 1.472650 4 6 0 1.770381 1.426356 0.622507 5 6 0 -0.854719 0.657848 -1.555954 6 6 0 -1.572434 1.140197 -0.335675 7 8 0 -1.965338 -0.001415 0.355115 8 6 0 -1.570514 -1.141916 -0.336379 9 6 0 -0.853499 -0.657601 -1.556312 10 6 0 2.698323 -0.781280 -0.389929 11 6 0 2.693464 0.783336 -0.394327 12 1 0 1.747681 -2.498472 0.628480 13 1 0 0.395522 -1.236092 2.175077 14 1 0 0.399716 1.237812 2.178902 15 1 0 1.750301 2.500394 0.631143 16 1 0 -0.436298 1.330078 -2.267473 17 8 0 -1.818046 2.241440 0.031626 18 8 0 -1.814370 -2.243798 0.030193 19 1 0 -0.433836 -1.328683 -2.268186 20 1 0 2.439718 -1.147502 -1.378700 21 1 0 3.705208 -1.135545 -0.192665 22 1 0 2.422354 1.142652 -1.382339 23 1 0 3.700124 1.144673 -0.209570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320231 0.000000 3 C 2.436984 1.471853 0.000000 4 C 2.850810 2.437023 1.320236 0.000000 5 C 3.995524 3.828712 3.569232 3.496777 0.000000 6 C 4.319996 3.682119 3.196446 3.489185 1.495612 7 O 4.005640 3.280311 3.283221 4.008195 2.306575 8 C 3.486155 3.193676 3.684656 4.321697 2.288859 9 C 3.494488 3.566855 3.830812 3.996858 1.315450 10 C 1.516412 2.499389 2.923954 2.599954 4.006845 11 C 2.600016 2.924123 2.499464 1.516413 3.735603 12 H 1.074262 2.081811 3.419277 3.924898 4.637521 13 H 2.082473 1.072347 2.188877 3.374809 4.367001 14 H 3.374799 2.188865 1.072347 2.082459 3.982350 15 H 3.924907 3.419299 2.081812 1.074261 3.868398 16 H 4.560663 4.516076 4.061674 3.637401 1.064532 17 O 5.163080 4.364349 3.530552 3.726971 2.440527 18 O 3.723610 3.528117 4.366700 5.164427 3.443304 19 H 3.635195 4.059647 4.517696 4.561241 2.151912 20 H 2.127670 3.205859 3.696175 3.328301 3.760854 21 H 2.119758 3.175183 3.663816 3.312310 5.086035 22 H 3.321432 3.688533 3.201248 2.127196 3.317286 23 H 3.319409 3.672070 3.180195 2.120284 4.774552 6 7 8 9 10 6 C 0.000000 7 O 1.390986 0.000000 8 C 2.282114 1.390968 0.000000 9 C 2.288864 2.306582 1.495630 0.000000 10 C 4.683415 4.786754 4.284378 3.740479 0.000000 11 C 4.281200 4.783507 4.678831 4.000932 1.564630 12 H 5.019230 4.482916 3.712360 3.863711 2.211250 13 H 3.977873 3.226507 3.190858 3.977181 3.476924 14 H 3.197186 3.233476 3.983911 4.372066 3.994899 15 H 3.718258 4.487897 5.022981 4.640869 3.565209 16 H 2.249156 3.314937 3.335614 2.151900 4.220053 17 O 1.186580 2.270846 3.412301 3.443303 5.450884 18 O 3.412304 2.270825 1.186586 2.440552 4.762337 19 H 3.335622 3.314943 2.249177 1.064534 3.692955 20 H 4.734852 4.870744 4.143479 3.334190 1.085662 21 H 5.749170 5.808736 5.277683 4.782235 1.085465 22 H 4.129629 4.855871 4.717656 3.741976 2.182326 23 H 5.274068 5.807741 5.746668 5.079113 2.178401 11 12 13 14 15 11 C 0.000000 12 H 3.565236 0.000000 13 H 3.995055 2.411203 0.000000 14 H 3.476972 4.263876 2.473911 0.000000 15 H 2.211206 4.998868 4.263858 2.411172 0.000000 16 H 3.688226 5.273908 5.197441 4.525227 3.814817 17 O 4.760381 5.961326 4.646234 3.246003 3.627614 18 O 5.446497 3.620913 3.240312 4.651961 5.964510 19 H 4.213310 3.810262 4.520950 5.201759 5.276211 20 H 2.182089 2.516507 4.100721 4.744245 4.221600 21 H 2.178623 2.522650 4.070667 4.709929 4.209558 22 H 1.085714 4.213829 4.735153 4.096652 2.519767 23 H 1.085387 4.217448 4.719637 4.075066 2.519244 16 17 18 19 20 16 H 0.000000 17 O 2.832960 0.000000 18 O 4.466648 4.485240 0.000000 19 H 2.658762 4.466649 2.832994 0.000000 20 H 3.898690 5.621610 4.613470 3.013523 0.000000 21 H 5.247494 6.477706 5.634149 4.634304 1.734441 22 H 2.998413 4.603002 5.604741 3.879439 2.290222 23 H 4.623778 5.631277 6.476795 5.238799 2.865232 21 22 23 21 H 0.000000 22 H 2.872493 0.000000 23 H 2.280286 1.734384 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): 1.1345826 0.7037380 0.5745286 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 778.9826410471 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000319 0.000000 0.000109 Rot= 1.000000 0.000004 0.000002 -0.000002 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) = -605.646791571 A.U. after 11 cycles NFock= 11 Conv=0.38D-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= 1.26D-01 7.38D-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 4.81D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.65D-04 3.10D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.52D-06 3.38D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.82D-08 2.30D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.83D-10 2.17D-06. 53 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-12 2.01D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.53D-15 8.66D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 463 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 0.000387887 -0.000000607 0.000174159 2 6 0.000278776 -0.000002284 0.000069597 3 6 0.000310081 0.000003585 0.000094866 4 6 0.000416307 -0.000000326 0.000197083 5 6 -0.000717587 0.000013113 -0.000367955 6 6 -0.000290171 0.000010703 -0.000126530 7 8 -0.000086284 -0.000000601 -0.000030264 8 6 -0.000287606 -0.000009958 -0.000128322 9 6 -0.000715201 -0.000009582 -0.000368362 10 6 0.000505945 -0.000003260 0.000278758 11 6 0.000442366 -0.000001739 0.000217441 12 1 0.000033267 -0.000000276 0.000014836 13 1 0.000017084 0.000000870 -0.000002776 14 1 0.000022434 0.000000161 0.000003797 15 1 0.000038679 -0.000000360 0.000019447 16 1 -0.000089799 -0.000008532 -0.000029235 17 8 -0.000173309 -0.000015710 -0.000037803 18 8 -0.000168499 0.000015637 -0.000042781 19 1 -0.000089316 0.000008893 -0.000029340 20 1 0.000055928 -0.000002555 0.000025196 21 1 0.000038745 0.000004072 0.000034907 22 1 0.000034588 -0.000005121 0.000018810 23 1 0.000035688 0.000003875 0.000014471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717587 RMS 0.000199883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 20 Maximum DWI gradient std dev = 0.009366105 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27563 NET REACTION COORDINATE UP TO THIS POINT = 10.19807 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.778748 -1.424534 0.625542 2 6 0 1.037179 -0.735112 1.472689 3 6 0 1.039703 0.736895 1.474900 4 6 0 1.780542 1.426404 0.627175 5 6 0 -0.871795 0.657914 -1.564891 6 6 0 -1.579470 1.140178 -0.338567 7 8 0 -1.967209 -0.001431 0.355050 8 6 0 -1.577475 -1.141867 -0.339321 9 6 0 -0.870487 -0.657548 -1.565261 10 6 0 2.710886 -0.781342 -0.382906 11 6 0 2.704005 0.783282 -0.389265 12 1 0 1.756969 -2.498553 0.632364 13 1 0 0.399502 -1.236069 2.174364 14 1 0 0.406112 1.237888 2.180240 15 1 0 1.761714 2.500456 0.636731 16 1 0 -0.459286 1.330168 -2.279865 17 8 0 -1.821335 2.241428 0.031095 18 8 0 -1.817541 -2.243785 0.029553 19 1 0 -0.456647 -1.328605 -2.280593 20 1 0 2.456431 -1.148868 -1.372303 21 1 0 3.717415 -1.134256 -0.181316 22 1 0 2.431213 1.140884 -1.377498 23 1 0 3.710354 1.146232 -0.206079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320184 0.000000 3 C 2.437083 1.472011 0.000000 4 C 2.850939 2.437136 1.320190 0.000000 5 C 4.019946 3.848584 3.591712 3.525709 0.000000 6 C 4.334153 3.693808 3.211132 3.507743 1.495745 7 O 4.016290 3.288427 3.292523 4.019751 2.306695 8 C 3.503583 3.207062 3.697400 4.336636 2.288933 9 C 3.522262 3.588084 3.851737 4.022137 1.315463 10 C 1.516424 2.499332 2.923925 2.599990 4.037840 11 C 2.600074 2.924158 2.499433 1.516424 3.766186 12 H 1.074261 2.081818 3.419424 3.925032 4.658499 13 H 2.082472 1.072352 2.188994 3.374882 4.380113 14 H 3.374865 2.188974 1.072351 2.082452 3.999428 15 H 3.925043 3.419455 2.081820 1.074259 3.895828 16 H 4.586782 4.537229 4.086221 3.671100 1.064555 17 O 5.172354 4.371394 3.540301 3.740734 2.440556 18 O 3.736265 3.536688 4.374623 5.174325 3.443333 19 H 3.667672 4.082998 4.539723 4.588050 2.151937 20 H 2.127587 3.206158 3.697267 3.329680 3.791918 21 H 2.119837 3.174698 3.662567 3.310909 5.117323 22 H 3.319526 3.685954 3.199325 2.126878 3.343387 23 H 3.321375 3.674721 3.182078 2.120609 4.804260 6 7 8 9 10 6 C 0.000000 7 O 1.390941 0.000000 8 C 2.282046 1.390913 0.000000 9 C 2.288942 2.306704 1.495769 0.000000 10 C 4.701209 4.799731 4.303710 3.773529 0.000000 11 C 4.298617 4.794791 4.694653 4.029386 1.564652 12 H 5.031391 4.492441 3.728711 3.888750 2.211231 13 H 3.984683 3.230411 3.199363 3.991535 3.476910 14 H 3.208812 3.240352 3.993249 4.387614 3.994871 15 H 3.736987 4.499294 5.036802 4.663716 3.565219 16 H 2.249343 3.315081 3.335718 2.151920 4.255223 17 O 1.186550 2.270824 3.412237 3.443331 5.463475 18 O 3.412242 2.270793 1.186559 2.440592 4.776559 19 H 3.335728 3.315087 2.249369 1.064556 3.732825 20 H 4.753613 4.885586 4.164072 3.368532 1.085693 21 H 5.766695 5.821162 5.297252 4.815745 1.085489 22 H 4.143061 4.863407 4.728461 3.764417 2.182289 23 H 5.291486 5.819512 5.763184 5.107358 2.178473 11 12 13 14 15 11 C 0.000000 12 H 3.565255 0.000000 13 H 3.995085 2.411296 0.000000 14 H 3.476972 4.264004 2.473973 0.000000 15 H 2.211169 4.999013 4.263983 2.411256 0.000000 16 H 3.725569 5.296411 5.211837 4.544223 3.848240 17 O 4.773007 5.969355 4.649591 3.253834 3.643094 18 O 5.457373 3.633925 3.245148 4.657482 5.973906 19 H 4.245811 3.841119 4.537422 5.218263 5.300341 20 H 2.181940 2.515866 4.100903 4.745627 4.223318 21 H 2.178806 2.523237 4.070398 4.708370 4.207742 22 H 1.085771 4.211847 4.732175 4.094868 2.520671 23 H 1.085370 4.219378 4.722669 4.076878 2.518223 16 17 18 19 20 16 H 0.000000 17 O 2.833039 0.000000 18 O 4.466700 4.485215 0.000000 19 H 2.658774 4.466700 2.833083 0.000000 20 H 3.933281 5.635860 4.629350 3.056685 0.000000 21 H 5.284139 6.489847 5.649005 4.676273 1.734573 22 H 3.033987 4.612970 5.611389 3.905598 2.289897 23 H 4.660506 5.644049 6.488864 5.271843 2.863544 21 22 23 21 H 0.000000 22 H 2.874270 0.000000 23 H 2.280633 1.734489 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): 1.1335838 0.6981316 0.5710338 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 777.7978914792 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= 3.05D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000331 -0.000001 0.000112 Rot= 1.000000 0.000007 0.000006 -0.000003 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) = -605.646922631 A.U. after 11 cycles NFock= 11 Conv=0.38D-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= 1.26D-01 7.40D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.13D-02 4.93D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.66D-04 3.14D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.54D-06 3.43D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.82D-08 2.33D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.83D-10 2.41D-06. 53 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-12 2.01D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.53D-15 9.65D-09. InvSVY: IOpt=1 It= 1 EMax= 6.94D-16 Solved reduced A of dimension 463 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 0.000331807 -0.000000441 0.000138318 2 6 0.000229843 -0.000002035 0.000040613 3 6 0.000277274 0.000003199 0.000079480 4 6 0.000374105 -0.000001670 0.000174383 5 6 -0.000629924 0.000013540 -0.000312094 6 6 -0.000257552 0.000010733 -0.000107999 7 8 -0.000078240 -0.000000642 -0.000028332 8 6 -0.000253634 -0.000009297 -0.000110369 9 6 -0.000626428 -0.000007861 -0.000312547 10 6 0.000478137 -0.000005347 0.000267868 11 6 0.000380669 -0.000003260 0.000174857 12 1 0.000027297 -0.000000292 0.000010744 13 1 0.000012961 0.000001457 -0.000006839 14 1 0.000020713 0.000000273 0.000003612 15 1 0.000035410 -0.000000713 0.000017910 16 1 -0.000079323 -0.000008127 -0.000023071 17 8 -0.000159556 -0.000014810 -0.000033142 18 8 -0.000152020 0.000015189 -0.000039739 19 1 -0.000078569 0.000008684 -0.000023235 20 1 0.000059123 -0.000003467 0.000027774 21 1 0.000032311 0.000007498 0.000038166 22 1 0.000026222 -0.000007716 0.000016335 23 1 0.000029374 0.000005106 0.000007307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629924 RMS 0.000175970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 20 Maximum DWI gradient std dev = 0.010628356 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27559 NET REACTION COORDINATE UP TO THIS POINT = 10.47366 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.787546 -1.424624 0.628989 2 6 0 1.043008 -0.735176 1.473440 3 6 0 1.047286 0.736970 1.477106 4 6 0 1.790975 1.426424 0.631898 5 6 0 -0.888709 0.658028 -1.573478 6 6 0 -1.586532 1.140178 -0.341334 7 8 0 -1.969145 -0.001452 0.355016 8 6 0 -1.584404 -1.141803 -0.342166 9 6 0 -0.887249 -0.657446 -1.573863 10 6 0 2.724487 -0.781433 -0.375021 11 6 0 2.713990 0.783168 -0.384882 12 1 0 1.765288 -2.498637 0.635273 13 1 0 0.402137 -1.236018 2.172293 14 1 0 0.413042 1.237975 2.181856 15 1 0 1.773798 2.500489 0.642720 16 1 0 -0.482037 1.330325 -2.291776 17 8 0 -1.824765 2.241422 0.030607 18 8 0 -1.820761 -2.243765 0.028893 19 1 0 -0.479089 -1.328457 -2.292521 20 1 0 2.476880 -1.151442 -1.365256 21 1 0 3.730533 -1.131786 -0.166410 22 1 0 2.437618 1.137870 -1.373244 23 1 0 3.719952 1.148863 -0.205208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320141 0.000000 3 C 2.437166 1.472157 0.000000 4 C 2.851051 2.437245 1.320149 0.000000 5 C 4.043593 3.867332 3.613913 3.554549 0.000000 6 C 4.347889 3.704705 3.225880 3.526566 1.495862 7 O 4.026563 3.295799 3.302001 4.031624 2.306804 8 C 3.520395 3.219482 3.710166 4.351755 2.288998 9 C 3.549035 3.608045 3.872368 4.047317 1.315475 10 C 1.516439 2.499263 2.923854 2.599993 4.069832 11 C 2.600111 2.924194 2.499407 1.516435 3.795769 12 H 1.074262 2.081828 3.419556 3.925146 4.678334 13 H 2.082479 1.072359 2.189106 3.374949 4.391412 14 H 3.374921 2.189072 1.072355 2.082446 4.016644 15 H 3.925161 3.419602 2.081830 1.074257 3.923664 16 H 4.612117 4.557292 4.110398 3.704550 1.064574 17 O 5.181384 4.377901 3.550269 3.754909 2.440579 18 O 3.748465 3.544535 4.382670 5.184451 3.443358 19 H 3.698933 4.105024 4.561348 4.614627 2.151961 20 H 2.127634 3.207408 3.699846 3.332339 3.826843 21 H 2.119814 3.173201 3.659674 3.308115 5.149823 22 H 3.316309 3.681963 3.196598 2.126501 3.366719 23 H 3.324592 3.678789 3.184804 2.121023 4.832477 6 7 8 9 10 6 C 0.000000 7 O 1.390904 0.000000 8 C 2.281982 1.390860 0.000000 9 C 2.289012 2.306816 1.495896 0.000000 10 C 4.720022 4.813679 4.324059 3.807523 0.000000 11 C 4.315535 4.805708 4.709940 4.056842 1.564668 12 H 5.042760 4.501163 3.743904 3.912316 2.211231 13 H 3.989917 3.232589 3.205890 4.003867 3.476890 14 H 3.220924 3.247821 4.002977 4.403272 3.994798 15 H 3.756412 4.511331 5.051121 4.686893 3.565195 16 H 2.249509 3.315212 3.335807 2.151936 4.291302 17 O 1.186522 2.270808 3.412176 3.443355 5.477032 18 O 3.412184 2.270758 1.186537 2.440631 4.791747 19 H 3.335823 3.315217 2.249543 1.064575 3.773452 20 H 4.776113 4.903974 4.188178 3.406599 1.085718 21 H 5.784774 5.834028 5.317852 4.850756 1.085539 22 H 4.154350 4.868727 4.736739 3.783933 2.182308 23 H 5.308237 5.831201 5.779455 5.134420 2.178492 11 12 13 14 15 11 C 0.000000 12 H 3.565248 0.000000 13 H 3.995112 2.411394 0.000000 14 H 3.476975 4.264125 2.474036 0.000000 15 H 2.211135 4.999139 4.264098 2.411335 0.000000 16 H 3.761677 5.317803 5.224538 4.563232 3.881926 17 O 4.785335 5.976810 4.651720 3.262293 3.659434 18 O 5.467861 3.645874 3.248229 4.663437 5.983777 19 H 4.277125 3.870210 4.551887 5.234742 5.324657 20 H 2.181759 2.514640 4.101947 4.748763 4.226452 21 H 2.179023 2.524513 4.069229 4.704878 4.204394 22 H 1.085843 4.208367 4.727511 4.092391 2.522201 23 H 1.085345 4.222721 4.727374 4.079420 2.516623 16 17 18 19 20 16 H 0.000000 17 O 2.833104 0.000000 18 O 4.466745 4.485189 0.000000 19 H 2.658784 4.466744 2.833167 0.000000 20 H 3.971498 5.653681 4.648284 3.103048 0.000000 21 H 5.322116 6.502206 5.664936 4.720164 1.734723 22 H 3.066778 4.621313 5.615624 3.928743 2.289663 23 H 4.695041 5.656251 6.501094 5.303389 2.860479 21 22 23 21 H 0.000000 22 H 2.877398 0.000000 23 H 2.281004 1.734592 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): 1.1327432 0.6926175 0.5675470 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 776.6393136971 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= 3.05D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000342 -0.000002 0.000113 Rot= 1.000000 0.000012 0.000010 -0.000005 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) = -605.647038330 A.U. after 11 cycles NFock= 11 Conv=0.40D-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= 1.26D-01 7.41D-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 5.05D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.68D-04 3.18D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.57D-06 3.47D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.82D-08 2.33D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.83D-10 2.41D-06. 53 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-12 2.00D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.52D-15 9.61D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 463 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 0.000275390 -0.000001292 0.000098590 2 6 0.000176945 -0.000001401 0.000007879 3 6 0.000253568 0.000002358 0.000071557 4 6 0.000342321 -0.000003020 0.000159112 5 6 -0.000549929 0.000014617 -0.000262288 6 6 -0.000227791 0.000010885 -0.000090720 7 8 -0.000070635 -0.000000714 -0.000025769 8 6 -0.000221569 -0.000008268 -0.000094132 9 6 -0.000544559 -0.000005302 -0.000262842 10 6 0.000469818 -0.000010032 0.000269239 11 6 0.000310583 -0.000005737 0.000118967 12 1 0.000020726 -0.000000087 0.000005855 13 1 0.000008576 0.000002756 -0.000012862 14 1 0.000020393 0.000000439 0.000004935 15 1 0.000033682 -0.000001566 0.000017730 16 1 -0.000069703 -0.000007553 -0.000017782 17 8 -0.000146832 -0.000013621 -0.000027138 18 8 -0.000134658 0.000014780 -0.000036600 19 1 -0.000068472 0.000008433 -0.000018063 20 1 0.000068500 -0.000003313 0.000038395 21 1 0.000020207 0.000015186 0.000044456 22 1 0.000014520 -0.000013759 0.000016416 23 1 0.000018918 0.000006212 -0.000004935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549929 RMS 0.000155051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 24 Maximum DWI gradient std dev = 0.015854386 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27545 NET REACTION COORDINATE UP TO THIS POINT = 10.74911 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.795352 -1.424737 0.631519 2 6 0 1.047666 -0.735239 1.473088 3 6 0 1.055203 0.737021 1.479493 4 6 0 1.801806 1.426394 0.636844 5 6 0 -0.905107 0.658234 -1.581519 6 6 0 -1.593481 1.140213 -0.343890 7 8 0 -1.971100 -0.001482 0.355026 8 6 0 -1.591112 -1.141710 -0.344851 9 6 0 -0.903375 -0.657249 -1.581928 10 6 0 2.739639 -0.781559 -0.365630 11 6 0 2.722391 0.782929 -0.382030 12 1 0 1.771636 -2.498729 0.636405 13 1 0 0.402356 -1.235915 2.167982 14 1 0 0.421245 1.238073 2.184474 15 1 0 1.787127 2.500473 0.649664 16 1 0 -0.504093 1.330608 -2.302943 17 8 0 -1.828289 2.241427 0.030221 18 8 0 -1.823900 -2.243733 0.028223 19 1 0 -0.500587 -1.328180 -2.303706 20 1 0 2.503822 -1.156327 -1.356986 21 1 0 3.744979 -1.126953 -0.145090 22 1 0 2.438325 1.132350 -1.370218 23 1 0 3.727858 1.153579 -0.210085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320106 0.000000 3 C 2.437227 1.472293 0.000000 4 C 2.851144 2.437353 1.320117 0.000000 5 C 4.065562 3.884034 3.635769 3.583097 0.000000 6 C 4.360571 3.714079 3.240804 3.545661 1.495957 7 O 4.035872 3.301729 3.311846 4.043894 2.306897 8 C 3.535752 3.230058 3.723015 4.367010 2.289050 9 C 3.573725 3.625709 3.892597 4.072164 1.315485 10 C 1.516464 2.499160 2.923677 2.599912 4.103117 11 C 2.600091 2.924209 2.499378 1.516452 3.822704 12 H 1.074265 2.081842 3.419671 3.925239 4.695802 13 H 2.082500 1.072371 2.189224 3.375016 4.399548 14 H 3.374967 2.189163 1.072360 2.082445 4.034617 15 H 3.925261 3.419745 2.081848 1.074256 3.952233 16 H 4.635778 4.575379 4.134074 3.737471 1.064590 17 O 5.189711 4.383324 3.560640 3.769597 2.440589 18 O 3.759482 3.550927 4.390936 5.194805 3.443380 19 H 3.727761 4.124662 4.582372 4.640639 2.151984 20 H 2.127940 3.210456 3.705249 3.337459 3.868313 21 H 2.119633 3.169769 3.653568 3.302563 5.183968 22 H 3.310447 3.675079 3.192203 2.126009 3.383486 23 H 3.330254 3.685666 3.189244 2.121649 4.857013 6 7 8 9 10 6 C 0.000000 7 O 1.390880 0.000000 8 C 2.281924 1.390805 0.000000 9 C 2.289073 2.306915 1.496009 0.000000 10 C 4.740212 4.828968 4.345750 3.842705 0.000000 11 C 4.330803 4.815331 4.723549 4.081672 1.564669 12 H 5.052414 4.508158 3.756652 3.932903 2.211284 13 H 3.992349 3.231707 3.208913 4.012681 3.476855 14 H 3.234396 3.256792 4.013780 4.419575 3.994609 15 H 3.777031 4.524474 5.066266 4.710627 3.565086 16 H 2.249646 3.315324 3.335879 2.151945 4.328536 17 O 1.186494 2.270801 3.412118 3.443373 5.491914 18 O 3.412133 2.270718 1.186520 2.440672 4.808218 19 H 3.335905 3.315327 2.249695 1.064590 3.814970 20 H 4.805034 4.928446 4.218189 3.450894 1.085747 21 H 5.803337 5.847252 5.339849 4.887977 1.085653 22 H 4.160393 4.868786 4.739102 3.796636 2.182438 23 H 5.323038 5.842230 5.794649 5.158427 2.178424 11 12 13 14 15 11 C 0.000000 12 H 3.565168 0.000000 13 H 3.995103 2.411504 0.000000 14 H 3.476978 4.264242 2.474115 0.000000 15 H 2.211124 4.999244 4.264208 2.411417 0.000000 16 H 3.794740 5.336903 5.234296 4.582764 3.916141 17 O 4.796442 5.982976 4.651635 3.272297 3.677234 18 O 5.477020 3.655514 3.248151 4.670447 5.994430 19 H 4.305485 3.895822 4.562873 5.251590 5.349263 20 H 2.181518 2.512320 4.104618 4.755231 4.232314 21 H 2.179329 2.527170 4.066362 4.697598 4.197980 22 H 1.085957 4.201874 4.719397 4.088475 2.525023 23 H 1.085317 4.228795 4.735382 4.083473 2.513907 16 17 18 19 20 16 H 0.000000 17 O 2.833150 0.000000 18 O 4.466782 4.485163 0.000000 19 H 2.658791 4.466778 2.833246 0.000000 20 H 4.015872 5.677699 4.672305 3.154724 0.000000 21 H 5.361954 6.514449 5.682398 4.767069 1.734943 22 H 3.093074 4.625503 5.614280 3.944973 2.289652 23 H 4.724490 5.666740 6.513105 5.331241 2.854700 21 22 23 21 H 0.000000 22 H 2.883181 0.000000 23 H 2.281522 1.734720 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): 1.1320930 0.6873237 0.5641507 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 775.5350078520 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= 3.05D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000344 -0.000004 0.000113 Rot= 1.000000 0.000023 0.000014 -0.000009 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) = -605.647142301 A.U. after 11 cycles NFock= 11 Conv=0.50D-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= 1.26D-01 7.43D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.13D-02 5.14D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.69D-04 3.20D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.59D-06 3.50D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.83D-08 2.35D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.83D-10 2.40D-06. 53 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-12 2.00D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.50D-15 9.57D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 462 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 0.000217519 -0.000005009 0.000046467 2 6 0.000114010 0.000001296 -0.000033054 3 6 0.000245715 -0.000000775 0.000077847 4 6 0.000329876 -0.000003646 0.000154072 5 6 -0.000479800 0.000016735 -0.000219706 6 6 -0.000202078 0.000011070 -0.000074829 7 8 -0.000063944 -0.000000851 -0.000021791 8 6 -0.000191770 -0.000006299 -0.000080183 9 6 -0.000471074 -0.000000901 -0.000220478 10 6 0.000503138 -0.000021415 0.000288992 11 6 0.000226326 -0.000008966 0.000030550 12 1 0.000012666 0.000001230 -0.000000984 13 1 0.000003985 0.000005986 -0.000023313 14 1 0.000023071 0.000000245 0.000008806 15 1 0.000034708 -0.000003995 0.000019929 16 1 -0.000061033 -0.000006537 -0.000013830 17 8 -0.000136584 -0.000011592 -0.000019240 18 8 -0.000116116 0.000014189 -0.000033943 19 1 -0.000058936 0.000007991 -0.000014328 20 1 0.000091944 0.000002959 0.000073637 21 1 -0.000012354 0.000035052 0.000054486 22 1 -0.000001261 -0.000030094 0.000029415 23 1 -0.000008009 0.000003327 -0.000028523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503138 RMS 0.000140454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 8 Maximum DWI gradient std dev = 0.044448921 at pt 57 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27487 NET REACTION COORDINATE UP TO THIS POINT = 11.02398 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801048 -1.424888 0.632439 2 6 0 1.050203 -0.735297 1.471085 3 6 0 1.063536 0.737020 1.482428 4 6 0 1.812866 1.426280 0.642134 5 6 0 -0.919883 0.658588 -1.588484 6 6 0 -1.599846 1.140305 -0.346035 7 8 0 -1.972912 -0.001527 0.355086 8 6 0 -1.597065 -1.141567 -0.347209 9 6 0 -0.917688 -0.656902 -1.588927 10 6 0 2.756513 -0.781679 -0.354066 11 6 0 2.727215 0.782423 -0.382153 12 1 0 1.774261 -2.498824 0.634473 13 1 0 0.398618 -1.235709 2.160322 14 1 0 0.431719 1.238153 2.189286 15 1 0 1.802151 2.500360 0.658215 16 1 0 -0.524004 1.331093 -2.312631 17 8 0 -1.831687 2.241455 0.030022 18 8 0 -1.826631 -2.243681 0.027563 19 1 0 -0.519546 -1.327698 -2.313415 20 1 0 2.540464 -1.164942 -1.346752 21 1 0 3.760690 -1.117950 -0.113759 22 1 0 2.428112 1.122430 -1.369436 23 1 0 3.731979 1.161673 -0.225532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320088 0.000000 3 C 2.437263 1.472421 0.000000 4 C 2.851209 2.437464 1.320102 0.000000 5 C 4.083729 3.896808 3.656583 3.610114 0.000000 6 C 4.370779 3.720560 3.255690 3.564388 1.496021 7 O 4.042977 3.305010 3.322102 4.056247 2.306964 8 C 3.547838 3.237171 3.735700 4.381811 2.289082 9 C 3.593856 3.639013 3.911711 4.095510 1.315492 10 C 1.516516 2.498964 2.923239 2.599609 4.136913 11 C 2.599885 2.924096 2.499310 1.516492 3.843422 12 H 1.074271 2.081875 3.419772 3.925301 4.708418 13 H 2.082553 1.072391 2.189364 3.375081 4.402312 14 H 3.375000 2.189256 1.072369 2.082460 4.053920 15 H 3.925333 3.419892 2.081886 1.074254 3.981112 16 H 4.655614 4.589619 4.156402 3.768376 1.064600 17 O 5.196320 4.386685 3.571431 3.784436 2.440577 18 O 3.767805 3.554595 4.399349 5.205021 3.443394 19 H 3.751355 4.139745 4.601916 4.664741 2.152005 20 H 2.128733 3.216469 3.715243 3.346564 3.918890 21 H 2.119249 3.163051 3.641891 3.292187 5.219067 22 H 3.299931 3.663106 3.184923 2.125386 3.387064 23 H 3.339896 3.697151 3.196568 2.122700 4.873455 6 7 8 9 10 6 C 0.000000 7 O 1.390874 0.000000 8 C 2.281875 1.390745 0.000000 9 C 2.289121 2.306990 1.496100 0.000000 10 C 4.761507 4.845513 4.368433 3.878170 0.000000 11 C 4.341986 4.821752 4.733113 4.100400 1.564629 12 H 5.058583 4.511747 3.764530 3.947503 2.211473 13 H 3.990129 3.225870 3.206139 4.015539 3.476774 14 H 3.250336 3.268539 4.026518 4.437007 3.994124 15 H 3.798927 4.538989 5.082242 4.734499 3.564730 16 H 2.249741 3.315407 3.335924 2.151943 4.365956 17 O 1.186465 2.270810 3.412065 3.443380 5.508034 18 O 3.412092 2.270666 1.186511 2.440714 4.825795 19 H 3.335966 3.315404 2.249813 1.064597 3.856131 20 H 4.843321 4.961890 4.256616 3.503651 1.085814 21 H 5.821427 5.860069 5.362890 4.927058 1.085908 22 H 4.155973 4.858628 4.729977 3.795864 2.182764 23 H 5.333229 5.851148 5.806758 5.175468 2.178227 11 12 13 14 15 11 C 0.000000 12 H 3.564860 0.000000 13 H 3.994921 2.411653 0.000000 14 H 3.476966 4.264371 2.474253 0.000000 15 H 2.211203 4.999318 4.264321 2.411520 0.000000 16 H 3.820760 5.351234 5.238990 4.603184 3.950203 17 O 4.804399 5.986524 4.647914 3.285124 3.696814 18 O 5.482945 3.660583 3.242901 4.679355 6.005972 19 H 4.327106 3.914478 4.567911 5.269043 5.373536 20 H 2.181182 2.508298 4.109997 4.767099 4.242574 21 H 2.179799 2.532303 4.060645 4.683726 4.186166 22 H 1.086184 4.190066 4.705195 4.082093 2.530195 23 H 1.085317 4.239281 4.748793 4.090099 2.509449 16 17 18 19 20 16 H 0.000000 17 O 2.833164 0.000000 18 O 4.466806 4.485139 0.000000 19 H 2.658795 4.466796 2.833315 0.000000 20 H 4.068670 5.710932 4.703609 3.213190 0.000000 21 H 5.402911 6.525408 5.701350 4.816939 1.735347 22 H 3.106146 4.621319 5.602245 3.947520 2.290242 23 H 4.743214 5.673237 6.523698 5.350859 2.844288 21 22 23 21 H 0.000000 22 H 2.893405 0.000000 23 H 2.282542 1.734972 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): 1.1316906 0.6826261 0.5610962 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 774.5657263145 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000316 -0.000007 0.000107 Rot= 1.000000 0.000040 0.000018 -0.000016 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) = -605.647243524 A.U. after 11 cycles NFock= 11 Conv=0.70D-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= 1.26D-01 7.44D-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 5.22D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.71D-04 3.20D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.62D-06 3.52D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.83D-08 2.36D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.83D-10 2.39D-06. 54 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-12 1.99D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.48D-15 9.51D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 464 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 0.000162011 -0.000015568 -0.000031741 2 6 0.000033074 0.000010496 -0.000087226 3 6 0.000263304 -0.000011199 0.000108976 4 6 0.000354465 -0.000000718 0.000158681 5 6 -0.000425607 0.000020154 -0.000187937 6 6 -0.000183133 0.000010892 -0.000061095 7 8 -0.000059656 -0.000001183 -0.000014559 8 6 -0.000166046 -0.000002258 -0.000069859 9 6 -0.000410775 0.000006979 -0.000189150 10 6 0.000618597 -0.000045898 0.000329449 11 6 0.000129631 -0.000009441 -0.000124884 12 1 0.000002063 0.000006275 -0.000011343 13 1 -0.000000512 0.000013311 -0.000041669 14 1 0.000032439 -0.000002283 0.000015226 15 1 0.000040579 -0.000010446 0.000025797 16 1 -0.000053546 -0.000004467 -0.000012446 17 8 -0.000131273 -0.000007619 -0.000008436 18 8 -0.000096572 0.000012731 -0.000032244 19 1 -0.000049989 0.000006992 -0.000013245 20 1 0.000141862 0.000029371 0.000169904 21 1 -0.000099611 0.000083719 0.000064220 22 1 -0.000015626 -0.000072965 0.000087263 23 1 -0.000085679 -0.000016878 -0.000073683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618597 RMS 0.000143754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000108 at pt 7 Maximum DWI gradient std dev = 0.129580936 at pt 57 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27364 NET REACTION COORDINATE UP TO THIS POINT = 11.29762 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.803773 -1.425058 0.631359 2 6 0 1.050101 -0.735330 1.467378 3 6 0 1.071895 0.736935 1.486021 4 6 0 1.823370 1.426059 0.647501 5 6 0 -0.931551 0.659088 -1.593753 6 6 0 -1.604954 1.140460 -0.347572 7 8 0 -1.974346 -0.001582 0.355180 8 6 0 -1.601595 -1.141376 -0.349040 9 6 0 -0.928712 -0.656405 -1.594247 10 6 0 2.773873 -0.781610 -0.340721 11 6 0 2.726974 0.781471 -0.385942 12 1 0 1.772233 -2.498871 0.628940 13 1 0 0.390615 -1.235328 2.149397 14 1 0 0.444494 1.238126 2.196787 15 1 0 1.818179 2.500095 0.668157 16 1 0 -0.539802 1.331777 -2.319980 17 8 0 -1.834569 2.241508 0.030054 18 8 0 -1.828566 -2.243606 0.026967 19 1 0 -0.534012 -1.327012 -2.320792 20 1 0 2.585703 -1.177001 -1.334417 21 1 0 3.776046 -1.104067 -0.072943 22 1 0 2.404903 1.107434 -1.371118 23 1 0 3.730553 1.172839 -0.253070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320104 0.000000 3 C 2.437274 1.472544 0.000000 4 C 2.851230 2.437569 1.320122 0.000000 5 C 4.095948 3.904084 3.674897 3.633326 0.000000 6 C 4.377169 3.723163 3.269620 3.581221 1.496048 7 O 4.046819 3.304943 3.332235 4.067709 2.306999 8 C 3.555024 3.239713 3.747406 4.394906 2.289091 9 C 3.607025 3.646296 3.928343 4.115343 1.315496 10 C 1.516595 2.498551 2.922275 2.598815 4.168437 11 C 2.599225 2.923591 2.499102 1.516574 3.854684 12 H 1.074279 2.081953 3.419868 3.925307 4.714183 13 H 2.082655 1.072413 2.189528 3.375124 4.398649 14 H 3.375019 2.189367 1.072387 2.082524 4.073940 15 H 3.925352 3.420040 2.081965 1.074248 4.008312 16 H 4.669356 4.598348 4.175769 3.794656 1.064604 17 O 5.200270 4.387344 3.582055 3.798252 2.440542 18 O 3.772161 3.554772 4.407396 5.214225 3.443400 19 H 3.766969 4.148462 4.618511 4.684807 2.152026 20 H 2.130076 3.225399 3.729562 3.359326 3.976123 21 H 2.118711 3.152671 3.623822 3.276205 5.251957 22 H 3.284021 3.645316 3.174496 2.124741 3.373798 23 H 3.353172 3.712933 3.206697 2.124263 4.878174 6 7 8 9 10 6 C 0.000000 7 O 1.390888 0.000000 8 C 2.281838 1.390683 0.000000 9 C 2.289154 2.307035 1.496164 0.000000 10 C 4.782105 4.861924 4.390242 3.911028 0.000000 11 C 4.346946 4.823364 4.736582 4.109931 1.564438 12 H 5.060009 4.510904 3.765894 3.953776 2.211902 13 H 3.982652 3.214714 3.196861 4.011315 3.476560 14 H 3.268568 3.283166 4.041008 4.454985 3.993030 15 H 3.820753 4.554074 5.098025 4.756825 3.563815 16 H 2.249788 3.315455 3.335939 2.151931 4.400490 17 O 1.186437 2.270836 3.412021 3.443375 5.523989 18 O 3.412064 2.270606 1.186512 2.440754 4.843044 19 H 3.336005 3.315442 2.249889 1.064598 3.893617 20 H 4.889385 5.003038 4.301825 3.562252 1.085898 21 H 5.836821 5.870755 5.384853 4.964828 1.086294 22 H 4.138562 4.836098 4.706784 3.778083 2.183196 23 H 5.336442 5.856202 5.813484 5.182050 2.177794 11 12 13 14 15 11 C 0.000000 12 H 3.564009 0.000000 13 H 3.994245 2.411887 0.000000 14 H 3.476886 4.264526 2.474495 0.000000 15 H 2.211493 4.999331 4.264434 2.411698 0.000000 16 H 3.836036 5.358684 5.237465 4.623721 3.981710 17 O 4.807540 5.986558 4.640200 3.300855 3.717071 18 O 5.484025 3.659684 3.232043 4.690137 6.017689 19 H 4.338592 3.923384 4.565735 5.286392 5.395681 20 H 2.180637 2.502767 4.118103 4.784038 4.256810 21 H 2.180315 2.540351 4.051810 4.662272 4.168028 22 H 1.086533 4.172043 4.684007 4.073111 2.538187 23 H 1.085354 4.253752 4.767211 4.099298 2.503486 16 17 18 19 20 16 H 0.000000 17 O 2.833142 0.000000 18 O 4.466815 4.485119 0.000000 19 H 2.658795 4.466795 2.833370 0.000000 20 H 4.127237 5.752112 4.740968 3.275372 0.000000 21 H 5.441421 6.533183 5.720158 4.866121 1.735959 22 H 3.101929 4.606792 5.577309 3.932638 2.291873 23 H 4.746927 5.673870 6.531027 5.358288 2.828735 21 22 23 21 H 0.000000 22 H 2.907925 0.000000 23 H 2.284473 1.735412 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): 1.1315831 0.6790088 0.5587212 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 773.8372651422 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= 3.07D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000243 -0.000011 0.000095 Rot= 1.000000 0.000058 0.000020 -0.000024 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) = -605.647359585 A.U. after 11 cycles NFock= 11 Conv=0.93D-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= 1.26D-01 7.45D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.14D-02 5.27D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.72D-04 3.19D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.64D-06 3.53D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.84D-08 2.37D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.84D-10 2.38D-06. 54 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-12 1.99D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.47D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 464 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 0.000113005 -0.000031564 -0.000130992 2 6 -0.000061559 0.000026654 -0.000154845 3 6 0.000309572 -0.000030270 0.000164796 4 6 0.000421489 0.000006293 0.000167883 5 6 -0.000394641 0.000025181 -0.000169915 6 6 -0.000173273 0.000010731 -0.000050817 7 8 -0.000058175 -0.000001949 -0.000004735 8 6 -0.000147224 0.000003811 -0.000064442 9 6 -0.000370181 0.000018127 -0.000171890 10 6 0.000815399 -0.000072914 0.000398224 11 6 0.000023655 -0.000007162 -0.000343494 12 1 -0.000010923 0.000015718 -0.000025008 13 1 -0.000007120 0.000023111 -0.000065225 14 1 0.000051009 -0.000009038 0.000021703 15 1 0.000052218 -0.000020524 0.000034791 16 1 -0.000048141 -0.000001418 -0.000013804 17 8 -0.000131944 -0.000002056 0.000004703 18 8 -0.000077175 0.000010621 -0.000032003 19 1 -0.000042694 0.000005705 -0.000014781 20 1 0.000211249 0.000074942 0.000317235 21 1 -0.000232346 0.000157616 0.000070557 22 1 -0.000021802 -0.000143408 0.000198426 23 1 -0.000220398 -0.000058210 -0.000136368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815399 RMS 0.000176882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000364 at pt 9 Maximum DWI gradient std dev = 0.208468007 at pt 57 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27380 NET REACTION COORDINATE UP TO THIS POINT = 11.57141 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.804208 -1.425207 0.628796 2 6 0 1.048123 -0.735309 1.462597 3 6 0 1.079937 0.736751 1.489963 4 6 0 1.832898 1.425739 0.652556 5 6 0 -0.940239 0.659672 -1.597528 6 6 0 -1.608804 1.140653 -0.348586 7 8 0 -1.975383 -0.001640 0.355286 8 6 0 -1.604777 -1.141154 -0.350399 9 6 0 -0.936663 -0.655820 -1.598085 10 6 0 2.790395 -0.781135 -0.326663 11 6 0 2.722703 0.779968 -0.392212 12 1 0 1.766951 -2.498807 0.620874 13 1 0 0.379999 -1.234724 2.136610 14 1 0 0.458551 1.237893 2.206059 15 1 0 1.834188 2.499651 0.678511 16 1 0 -0.551648 1.332575 -2.325256 17 8 0 -1.836848 2.241580 0.030260 18 8 0 -1.829735 -2.243517 0.026452 19 1 0 -0.544326 -1.326208 -2.326109 20 1 0 2.634685 -1.190270 -1.320395 21 1 0 3.789409 -1.086530 -0.027474 22 1 0 2.373177 1.088721 -1.373931 23 1 0 3.724260 1.184963 -0.288252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320169 0.000000 3 C 2.437261 1.472659 0.000000 4 C 2.851189 2.437656 1.320191 0.000000 5 C 4.103076 3.906907 3.690481 3.652400 0.000000 6 C 4.380361 3.722752 3.282183 3.595674 1.496054 7 O 4.048044 3.302424 3.341810 4.077841 2.307019 8 C 3.558186 3.238757 3.757812 4.405959 2.289086 9 C 3.614323 3.648763 3.942331 4.131434 1.315498 10 C 1.516673 2.497811 2.920578 2.597299 4.196267 11 C 2.597862 2.922430 2.498626 1.516678 3.858030 12 H 1.074275 2.082098 3.419962 3.925227 4.714464 13 H 2.082824 1.072426 2.189699 3.375114 4.390393 14 H 3.375004 2.189488 1.072407 2.082664 4.093681 15 H 3.925287 3.420183 2.082105 1.074226 4.032780 16 H 4.677804 4.602526 4.192013 3.816033 1.064608 17 O 5.202006 4.385946 3.592057 3.810497 2.440499 18 O 3.773326 3.552361 4.414755 5.222100 3.443403 19 H 3.775828 4.152030 4.632110 4.700729 2.152045 20 H 2.131721 3.235616 3.745500 3.373263 4.034745 21 H 2.118116 3.139795 3.601140 3.256051 5.280517 22 H 3.264120 3.623361 3.162000 2.124178 3.348552 23 H 3.367576 3.730232 3.217979 2.126110 4.873160 6 7 8 9 10 6 C 0.000000 7 O 1.390917 0.000000 8 C 2.281811 1.390623 0.000000 9 C 2.289178 2.307065 1.496210 0.000000 10 C 4.800698 4.877019 4.409957 3.939947 0.000000 11 C 4.346717 4.820962 4.734928 4.111761 1.563944 12 H 5.057790 4.506823 3.762333 3.953468 2.212614 13 H 3.971643 3.200225 3.183286 4.002084 3.476128 14 H 3.287799 3.299370 4.056189 4.472615 3.991071 15 H 3.841353 4.568781 5.112787 4.776767 3.562058 16 H 2.249808 3.315487 3.335937 2.151913 4.430734 17 O 1.186410 2.270874 3.411986 3.443366 5.538554 18 O 3.412048 2.270542 1.186519 2.440795 4.858895 19 H 3.336033 3.315461 2.249940 1.064597 3.926227 20 H 4.938098 5.047126 4.349292 3.621777 1.085883 21 H 5.848432 5.878463 5.404120 4.998808 1.086650 22 H 4.112201 4.805107 4.673765 3.748161 2.183392 23 H 5.333589 5.857312 5.814922 5.179609 2.176952 11 12 13 14 15 11 C 0.000000 12 H 3.562326 0.000000 13 H 3.992767 2.412259 0.000000 14 H 3.476649 4.264698 2.474840 0.000000 15 H 2.212062 4.999242 4.264536 2.412013 0.000000 16 H 3.842318 5.360511 5.231371 4.643520 4.009601 17 O 4.806693 5.983933 4.629882 3.318184 3.736755 18 O 5.481007 3.654403 3.217663 4.701825 6.028860 19 H 4.341591 3.924500 4.558356 5.302917 5.415004 20 H 2.179704 2.496749 4.127525 4.802855 4.272229 21 H 2.180530 2.550532 4.040952 4.635324 4.145117 22 H 1.086862 4.149350 4.657795 4.062557 2.548284 23 H 1.085332 4.269394 4.787371 4.109653 2.497080 16 17 18 19 20 16 H 0.000000 17 O 2.833105 0.000000 18 O 4.466819 4.485104 0.000000 19 H 2.658793 4.466789 2.833422 0.000000 20 H 4.186551 5.796246 4.780625 3.337072 0.000000 21 H 5.475094 6.537157 5.737273 4.911459 1.736605 22 H 3.085302 4.585319 5.543406 3.905170 2.294570 23 H 4.738625 5.669552 6.534553 5.355340 2.809667 21 22 23 21 H 0.000000 22 H 2.924102 0.000000 23 H 2.287341 1.735911 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): 1.1317485 0.6764148 0.5570130 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 773.3441309028 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000162 -0.000013 0.000090 Rot= 1.000000 0.000068 0.000020 -0.000028 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) = -605.647508259 A.U. after 12 cycles NFock= 12 Conv=0.34D-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= 1.26D-01 7.45D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.14D-02 5.30D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.73D-04 3.17D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.66D-06 3.53D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.84D-08 2.38D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.84D-10 2.35D-06. 54 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-12 1.98D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.46D-15 9.37D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 463 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 0.000064322 -0.000042386 -0.000221930 2 6 -0.000151474 0.000040039 -0.000232632 3 6 0.000377039 -0.000047773 0.000226457 4 6 0.000502624 0.000009148 0.000185400 5 6 -0.000385432 0.000032460 -0.000162280 6 6 -0.000171042 0.000012175 -0.000043926 7 8 -0.000056841 -0.000002994 0.000002610 8 6 -0.000135199 0.000009593 -0.000063295 9 6 -0.000349559 0.000029596 -0.000165403 10 6 0.001014844 -0.000075915 0.000518210 11 6 -0.000109447 -0.000020186 -0.000549242 12 1 -0.000024317 0.000023750 -0.000039787 13 1 -0.000018674 0.000029892 -0.000086400 14 1 0.000073226 -0.000016351 0.000028760 15 1 0.000067179 -0.000028421 0.000044524 16 1 -0.000045877 0.000001189 -0.000015392 17 8 -0.000136221 0.000002495 0.000017635 18 8 -0.000058268 0.000009933 -0.000033924 19 1 -0.000038486 0.000005304 -0.000016428 20 1 0.000271332 0.000104885 0.000426064 21 1 -0.000324189 0.000218015 0.000085808 22 1 -0.000033658 -0.000205385 0.000288540 23 1 -0.000331885 -0.000089065 -0.000193368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014844 RMS 0.000221303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000629 at pt 13 Maximum DWI gradient std dev = 0.207836415 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27493 NET REACTION COORDINATE UP TO THIS POINT = 11.84634 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.803454 -1.425319 0.625410 2 6 0 1.045196 -0.735229 1.457257 3 6 0 1.087716 0.736473 1.493997 4 6 0 1.841681 1.425330 0.657199 5 6 0 -0.947073 0.660305 -1.600405 6 6 0 -1.611846 1.140870 -0.349286 7 8 0 -1.976153 -0.001696 0.355395 8 6 0 -1.607112 -1.140914 -0.351478 9 6 0 -0.942724 -0.655186 -1.601039 10 6 0 2.805908 -0.780188 -0.312377 11 6 0 2.716098 0.777914 -0.399642 12 1 0 1.760090 -2.498607 0.611413 13 1 0 0.368203 -1.233891 2.122936 14 1 0 0.473229 1.237421 2.216179 15 1 0 1.849940 2.499024 0.688725 16 1 0 -0.561033 1.333438 -2.329282 17 8 0 -1.838705 2.241665 0.030578 18 8 0 -1.830400 -2.243418 0.025993 19 1 0 -0.552098 -1.325337 -2.330199 20 1 0 2.684574 -1.203248 -1.304951 21 1 0 3.800547 -1.066585 0.019447 22 1 0 2.337509 1.067596 -1.376664 23 1 0 3.714651 1.196639 -0.326892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320283 0.000000 3 C 2.437225 1.472774 0.000000 4 C 2.851082 2.437724 1.320310 0.000000 5 C 4.107247 3.907166 3.704253 3.668676 0.000000 6 C 4.381739 3.720648 3.293761 3.608431 1.496050 7 O 4.047844 3.298594 3.350911 4.086973 2.307033 8 C 3.559096 3.235868 3.767288 4.415564 2.289074 9 C 3.618242 3.648480 3.954573 4.145008 1.315498 10 C 1.516757 2.496744 2.918121 2.595018 4.221243 11 C 2.595744 2.920546 2.497842 1.516795 3.856745 12 H 1.074255 2.082313 3.420056 3.925053 4.711645 13 H 2.083068 1.072432 2.189885 3.375052 4.379634 14 H 3.374941 2.189625 1.072422 2.082879 4.112983 15 H 3.925129 3.420328 2.082315 1.074188 4.055155 16 H 4.683134 4.604045 4.206210 3.834129 1.064611 17 O 5.202491 4.383400 3.601546 3.821557 2.440453 18 O 3.772729 3.548549 4.421559 5.228987 3.443406 19 H 3.780774 4.152637 4.643762 4.713904 2.152063 20 H 2.133537 3.245981 3.761194 3.386728 4.092552 21 H 2.117607 3.125548 3.575579 3.233190 5.305276 22 H 3.241626 3.598800 3.148384 2.123775 3.317292 23 H 3.381452 3.747171 3.229269 2.128087 4.862217 6 7 8 9 10 6 C 0.000000 7 O 1.390954 0.000000 8 C 2.281790 1.390567 0.000000 9 C 2.289198 2.307088 1.496244 0.000000 10 C 4.817507 4.890815 4.427911 3.965919 0.000000 11 C 4.343429 4.816129 4.730156 4.109028 1.563126 12 H 5.053583 4.501069 3.756134 3.949475 2.213615 13 H 3.958783 3.184103 3.167529 3.990165 3.475485 14 H 3.307336 3.316234 4.071506 4.489770 3.988198 15 H 3.860830 4.582979 5.126634 4.794896 3.559397 16 H 2.249817 3.315515 3.335927 2.151895 4.457758 17 O 1.186385 2.270917 3.411955 3.443356 5.551724 18 O 3.412039 2.270477 1.186532 2.440837 4.873488 19 H 3.336055 3.315474 2.249978 1.064596 3.955376 20 H 4.986724 5.091449 4.396768 3.680398 1.085774 21 H 5.856861 5.883630 5.420875 5.029298 1.086939 22 H 4.081456 4.769811 4.635576 3.711906 2.183210 23 H 5.326836 5.855491 5.812566 5.171445 2.175746 11 12 13 14 15 11 C 0.000000 12 H 3.559744 0.000000 13 H 3.990410 2.412790 0.000000 14 H 3.476223 4.264879 2.475299 0.000000 15 H 2.212915 4.999037 4.264640 2.412486 0.000000 16 H 3.843398 5.359093 5.222729 4.662631 4.034817 17 O 4.803529 5.979873 4.618213 3.336225 3.755728 18 O 5.475423 3.646842 3.201588 4.713795 6.039443 19 H 4.339565 3.921207 4.548156 5.318700 5.432258 20 H 2.178436 2.490999 4.137260 4.821334 4.286978 21 H 2.180330 2.562143 4.029099 4.604901 4.119025 22 H 1.087115 4.123551 4.628413 4.051284 2.559794 23 H 1.085233 4.284340 4.807062 4.120156 2.490950 16 17 18 19 20 16 H 0.000000 17 O 2.833066 0.000000 18 O 4.466824 4.485092 0.000000 19 H 2.658790 4.466780 2.833473 0.000000 20 H 4.244761 5.840472 4.820618 3.397365 0.000000 21 H 5.504545 6.538027 5.752611 4.953111 1.737268 22 H 3.062629 4.560651 5.504701 3.871070 2.298332 23 H 4.723320 5.662122 6.534991 5.345910 2.788749 21 22 23 21 H 0.000000 22 H 2.940124 0.000000 23 H 2.291181 1.736432 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): 1.1321317 0.6744679 0.5557361 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 773.0087151337 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= 3.12D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000102 -0.000014 0.000094 Rot= 1.000000 0.000072 0.000021 -0.000029 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) = -605.647697042 A.U. after 12 cycles NFock= 12 Conv=0.38D-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= 1.26D-01 7.46D-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 5.33D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.74D-04 3.16D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.68D-06 3.52D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.84D-08 2.39D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.84D-10 2.32D-06. 54 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-12 1.98D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.45D-15 9.26D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 463 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 0.000020995 -0.000045992 -0.000295574 2 6 -0.000227427 0.000048520 -0.000314297 3 6 0.000454209 -0.000060511 0.000281523 4 6 0.000578345 0.000004984 0.000207438 5 6 -0.000391383 0.000041224 -0.000161370 6 6 -0.000173949 0.000014891 -0.000039440 7 8 -0.000054883 -0.000003933 0.000006805 8 6 -0.000128161 0.000014345 -0.000065037 9 6 -0.000344422 0.000040329 -0.000166057 10 6 0.001182797 -0.000054345 0.000675251 11 6 -0.000260883 -0.000055592 -0.000710462 12 1 -0.000035984 0.000028594 -0.000054247 13 1 -0.000032186 0.000033967 -0.000104602 14 1 0.000094041 -0.000021793 0.000037290 15 1 0.000082668 -0.000033188 0.000053263 16 1 -0.000046158 0.000003057 -0.000016456 17 8 -0.000142014 0.000005757 0.000029823 18 8 -0.000039670 0.000010887 -0.000037342 19 1 -0.000036919 0.000005772 -0.000017595 20 1 0.000314725 0.000115416 0.000484649 21 1 -0.000364858 0.000256727 0.000108550 22 1 -0.000053539 -0.000247332 0.000334027 23 1 -0.000395343 -0.000101785 -0.000236139 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182797 RMS 0.000262434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000815 at pt 11 Maximum DWI gradient std dev = 0.180647580 at pt 53 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27541 NET REACTION COORDINATE UP TO THIS POINT = 12.12175 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.802209 -1.425387 0.621602 2 6 0 1.041831 -0.735087 1.451585 3 6 0 1.095376 0.736106 1.498013 4 6 0 1.850005 1.424836 0.661454 5 6 0 -0.952912 0.660975 -1.602808 6 6 0 -1.614441 1.141105 -0.349813 7 8 0 -1.976760 -0.001751 0.355503 8 6 0 -1.608972 -1.140658 -0.352415 9 6 0 -0.947774 -0.654512 -1.603535 10 6 0 2.820636 -0.778785 -0.297951 11 6 0 2.708223 0.775341 -0.407514 12 1 0 1.752594 -2.498269 0.601168 13 1 0 0.355876 -1.232828 2.108729 14 1 0 0.488315 1.236712 2.226702 15 1 0 1.865543 2.498218 0.698637 16 1 0 -0.569102 1.334353 -2.332642 17 8 0 -1.840311 2.241759 0.030971 18 8 0 -1.830746 -2.243310 0.025563 19 1 0 -0.558517 -1.324413 -2.333654 20 1 0 2.734376 -1.215379 -1.288164 21 1 0 3.809725 -1.044917 0.066549 22 1 0 2.300329 1.044737 -1.378752 23 1 0 3.702787 1.207346 -0.366858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320440 0.000000 3 C 2.437163 1.472900 0.000000 4 C 2.850902 2.437770 1.320472 0.000000 5 C 4.109939 3.906059 3.717017 3.683302 0.000000 6 C 4.382241 3.717649 3.304783 3.620160 1.496042 7 O 4.046994 3.294096 3.359729 4.095472 2.307044 8 C 3.558923 3.231974 3.776218 4.424275 2.289056 9 C 3.620482 3.646748 3.965839 4.157094 1.315497 10 C 1.516860 2.495382 2.914945 2.592012 4.244434 11 C 2.592903 2.917962 2.496767 1.516929 3.853014 12 H 1.074223 2.082595 3.420154 3.924778 4.707239 13 H 2.083388 1.072436 2.190100 3.374938 4.367484 14 H 3.374823 2.189789 1.072435 2.083169 4.132040 15 H 3.924872 3.420481 2.082593 1.074138 4.076248 16 H 4.686879 4.604134 4.219277 3.850309 1.064615 17 O 5.202380 4.380239 3.610742 3.831880 2.440408 18 O 3.771290 3.544005 4.428004 5.235225 3.443407 19 H 3.783750 4.151680 4.654328 4.725465 2.152080 20 H 2.135473 3.256012 3.775897 3.399096 4.149193 21 H 2.117300 3.110555 3.548073 3.208441 5.327244 22 H 3.217305 3.572450 3.134157 2.123607 3.283452 23 H 3.394190 3.763039 3.240124 2.130147 4.847848 6 7 8 9 10 6 C 0.000000 7 O 1.390995 0.000000 8 C 2.281771 1.390512 0.000000 9 C 2.289215 2.307106 1.496269 0.000000 10 C 4.833071 4.903651 4.444698 3.990101 0.000000 11 C 4.338495 4.809900 4.723585 4.103810 1.562033 12 H 5.048400 4.494556 3.748674 3.943621 2.214894 13 H 3.944888 3.167103 3.150611 3.976790 3.474666 14 H 3.327034 3.333432 4.086850 4.506639 3.984447 15 H 3.879599 4.596833 5.139881 4.811907 3.555859 16 H 2.249820 3.315539 3.335911 2.151876 4.482816 17 O 1.186361 2.270964 3.411927 3.443344 5.563838 18 O 3.412032 2.270411 1.186546 2.440877 4.887213 19 H 3.336073 3.315481 2.250007 1.064595 3.982521 20 H 5.034455 5.135109 4.443634 3.737949 1.085623 21 H 5.862903 5.886858 5.435712 5.057212 1.087191 22 H 4.048880 4.732470 4.594775 3.672622 2.182678 23 H 5.317668 5.851579 5.807590 5.159806 2.174317 11 12 13 14 15 11 C 0.000000 12 H 3.556289 0.000000 13 H 3.987200 2.413484 0.000000 14 H 3.475621 4.265073 2.475901 0.000000 15 H 2.214042 4.998714 4.264757 2.413117 0.000000 16 H 3.841805 5.355978 5.212655 4.681375 4.058414 17 O 4.799147 5.975112 4.605764 3.354676 3.774242 18 O 5.468277 3.638221 3.184646 4.725845 6.049600 19 H 4.334809 3.915655 4.536438 5.334048 5.448244 20 H 2.176969 2.485816 4.146860 4.838576 4.300354 21 H 2.179767 2.574847 4.016825 4.572073 4.090622 22 H 1.087315 4.095485 4.596817 4.039746 2.572390 23 H 1.085098 4.297896 4.825432 4.130404 2.485376 16 17 18 19 20 16 H 0.000000 17 O 2.833024 0.000000 18 O 4.466827 4.485082 0.000000 19 H 2.658787 4.466769 2.833522 0.000000 20 H 4.301748 5.883849 4.860336 3.456600 0.000000 21 H 5.530928 6.536544 5.766519 4.992057 1.738010 22 H 3.037667 4.534874 5.463437 3.833760 2.303199 23 H 4.704197 5.652806 6.533070 5.332617 2.766987 21 22 23 21 H 0.000000 22 H 2.955305 0.000000 23 H 2.296076 1.737026 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): 1.1326927 0.6728848 0.5547074 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 772.7701983444 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000062 -0.000015 0.000103 Rot= 1.000000 0.000073 0.000022 -0.000029 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) = -605.647924421 A.U. after 12 cycles NFock= 12 Conv=0.42D-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= 1.26D-01 7.46D-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 5.35D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.75D-04 3.16D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.69D-06 3.52D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.85D-08 2.40D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.84D-10 2.29D-06. 54 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-12 1.97D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.45D-15 9.13D-09. InvSVY: IOpt=1 It= 1 EMax= 6.94D-16 Solved reduced A of dimension 463 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 -0.000007741 -0.000045168 -0.000352125 2 6 -0.000286677 0.000054926 -0.000391603 3 6 0.000530204 -0.000070871 0.000325601 4 6 0.000642678 -0.000003801 0.000224130 5 6 -0.000407529 0.000050489 -0.000165355 6 6 -0.000180261 0.000018201 -0.000036560 7 8 -0.000052693 -0.000004679 0.000009408 8 6 -0.000124795 0.000018550 -0.000068744 9 6 -0.000350804 0.000050523 -0.000172091 10 6 0.001316783 -0.000017888 0.000838095 11 6 -0.000404826 -0.000106640 -0.000829134 12 1 -0.000044665 0.000031780 -0.000067362 13 1 -0.000044241 0.000037305 -0.000120790 14 1 0.000112280 -0.000026071 0.000045626 15 1 0.000097030 -0.000036647 0.000059930 16 1 -0.000048002 0.000004520 -0.000017415 17 8 -0.000148455 0.000008324 0.000041589 18 8 -0.000021422 0.000012634 -0.000041364 19 1 -0.000037089 0.000006595 -0.000018813 20 1 0.000344128 0.000118483 0.000517857 21 1 -0.000381155 0.000282148 0.000129636 22 1 -0.000072344 -0.000275970 0.000354867 23 1 -0.000430405 -0.000106742 -0.000265382 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316783 RMS 0.000298082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000788 at pt 15 Maximum DWI gradient std dev = 0.159979060 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27555 NET REACTION COORDINATE UP TO THIS POINT = 12.39730 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.800861 -1.425410 0.617595 2 6 0 1.038279 -0.734880 1.445670 3 6 0 1.103031 0.735657 1.501969 4 6 0 1.858062 1.424253 0.665349 5 6 0 -0.958279 0.661685 -1.604983 6 6 0 -1.616810 1.141358 -0.350247 7 8 0 -1.977267 -0.001805 0.355613 8 6 0 -1.610573 -1.140385 -0.353293 9 6 0 -0.952339 -0.653796 -1.605823 10 6 0 2.834806 -0.776956 -0.283355 11 6 0 2.699651 0.772270 -0.415480 12 1 0 1.744950 -2.497791 0.590439 13 1 0 0.343280 -1.231531 2.094081 14 1 0 0.503771 1.235771 2.237437 15 1 0 1.881133 2.497227 0.708201 16 1 0 -0.576552 1.335323 -2.335675 17 8 0 -1.841779 2.241861 0.031427 18 8 0 -1.830874 -2.243193 0.025144 19 1 0 -0.564289 -1.323431 -2.336827 20 1 0 2.783771 -1.226488 -1.270035 21 1 0 3.817213 -1.021880 0.113354 22 1 0 2.262847 1.020467 -1.379956 23 1 0 3.689271 1.216911 -0.407122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320632 0.000000 3 C 2.437067 1.473039 0.000000 4 C 2.850637 2.437786 1.320670 0.000000 5 C 4.112016 3.904244 3.729293 3.696984 0.000000 6 C 4.382407 3.714173 3.315544 3.631281 1.496032 7 O 4.045928 3.289246 3.368415 4.103575 2.307053 8 C 3.558335 3.227557 3.784862 4.432430 2.289033 9 C 3.622028 3.644276 3.976620 4.168317 1.315495 10 C 1.516985 2.493753 2.911087 2.588318 4.266601 11 C 2.589375 2.914710 2.495425 1.517085 3.848064 12 H 1.074181 2.082945 3.420254 3.924390 4.702086 13 H 2.083782 1.072439 2.190353 3.374764 4.354469 14 H 3.374643 2.189991 1.072445 2.083528 4.151067 15 H 3.924504 3.420640 2.082940 1.074077 4.096620 16 H 4.689941 4.603476 4.231798 3.865411 1.064619 17 O 5.202048 4.376735 3.619814 3.841766 2.440362 18 O 3.769519 3.539060 4.434226 5.241018 3.443407 19 H 3.785887 4.149927 4.664350 4.736097 2.152095 20 H 2.137481 3.265497 3.789315 3.410143 4.204798 21 H 2.117255 3.095142 3.519087 3.182222 5.347185 22 H 3.191544 3.544710 3.119580 2.123715 3.248848 23 H 3.405583 3.777576 3.250364 2.132254 4.831445 6 7 8 9 10 6 C 0.000000 7 O 1.391038 0.000000 8 C 2.281754 1.390460 0.000000 9 C 2.289230 2.307120 1.496286 0.000000 10 C 4.847813 4.915810 4.460759 4.013298 0.000000 11 C 4.332703 4.802846 4.715946 4.097269 1.560713 12 H 5.042789 4.487760 3.740684 3.936909 2.216433 13 H 3.930304 3.149513 3.132968 3.962537 3.473694 14 H 3.346922 3.350881 4.102250 4.523425 3.979848 15 H 3.897986 4.610502 5.152767 4.828273 3.551472 16 H 2.249819 3.315561 3.335891 2.151859 4.506785 17 O 1.186336 2.271011 3.411899 3.443330 5.575195 18 O 3.412026 2.270344 1.186563 2.440914 4.900367 19 H 3.336089 3.315485 2.250027 1.064594 4.008644 20 H 5.081124 5.177843 4.489776 3.794634 1.085458 21 H 5.867122 5.888568 5.449097 5.083275 1.087423 22 H 4.015800 4.694231 4.552659 3.632023 2.181834 23 H 5.306923 5.846082 5.800697 5.145967 2.172771 11 12 13 14 15 11 C 0.000000 12 H 3.551988 0.000000 13 H 3.983165 2.414340 0.000000 14 H 3.474866 4.265280 2.476668 0.000000 15 H 2.215426 4.998262 4.264891 2.413909 0.000000 16 H 3.838970 5.352035 5.201690 4.700039 4.081106 17 O 4.794165 5.970044 4.592764 3.373471 3.792534 18 O 5.460112 3.629173 3.167161 4.737932 6.059467 19 H 4.328607 3.909039 4.523834 5.349220 5.463489 20 H 2.175402 2.481274 4.156116 4.854223 4.312103 21 H 2.178895 2.588473 4.004428 4.537357 4.060341 22 H 1.087480 4.065564 4.563460 4.028180 2.585909 23 H 1.084953 4.309817 4.842163 4.140224 2.480427 16 17 18 19 20 16 H 0.000000 17 O 2.832981 0.000000 18 O 4.466830 4.485072 0.000000 19 H 2.658783 4.466757 2.833567 0.000000 20 H 4.357779 5.926126 4.899605 3.515245 0.000000 21 H 5.555117 6.533216 5.779297 5.029102 1.738859 22 H 3.012428 4.509076 5.420732 3.795017 2.309167 23 H 4.683010 5.642283 6.529255 5.316942 2.744950 21 22 23 21 H 0.000000 22 H 2.969379 0.000000 23 H 2.302054 1.737723 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): 1.1334089 0.6714974 0.5538168 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 772.5922723044 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000034 -0.000016 0.000114 Rot= 1.000000 0.000074 0.000023 -0.000029 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) = -605.648184211 A.U. after 12 cycles NFock= 12 Conv=0.44D-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= 1.26D-01 7.46D-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 5.36D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.75D-04 3.17D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.71D-06 3.51D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.85D-08 2.41D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.84D-10 2.25D-06. 54 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-12 1.97D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.45D-15 8.96D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 463 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 -0.000017094 -0.000041909 -0.000389502 2 6 -0.000327482 0.000060687 -0.000457640 3 6 0.000596632 -0.000080124 0.000356329 4 6 0.000691397 -0.000015202 0.000229515 5 6 -0.000430765 0.000059773 -0.000172997 6 6 -0.000188875 0.000021679 -0.000034877 7 8 -0.000050441 -0.000005183 0.000011219 8 6 -0.000124334 0.000022412 -0.000073935 9 6 -0.000366112 0.000060279 -0.000182396 10 6 0.001414620 0.000025145 0.000983828 11 6 -0.000521849 -0.000165285 -0.000906643 12 1 -0.000049656 0.000034342 -0.000078108 13 1 -0.000053109 0.000040672 -0.000134727 14 1 0.000127405 -0.000029854 0.000052139 15 1 0.000109097 -0.000039738 0.000063832 16 1 -0.000050804 0.000005781 -0.000018480 17 8 -0.000155130 0.000010561 0.000053082 18 8 -0.000003559 0.000014759 -0.000045646 19 1 -0.000038502 0.000007548 -0.000020302 20 1 0.000360638 0.000120559 0.000538787 21 1 -0.000388315 0.000298697 0.000143212 22 1 -0.000083951 -0.000295446 0.000364995 23 1 -0.000449813 -0.000110152 -0.000281687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001414620 RMS 0.000326554 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000668 at pt 11 Maximum DWI gradient std dev = 0.139381516 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27560 NET REACTION COORDINATE UP TO THIS POINT = 12.67289 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.799652 -1.425388 0.613538 2 6 0 1.034685 -0.734606 1.439556 3 6 0 1.110757 0.735127 1.505844 4 6 0 1.865964 1.423573 0.668897 5 6 0 -0.963503 0.662447 -1.607083 6 6 0 -1.619093 1.141631 -0.350632 7 8 0 -1.977710 -0.001857 0.355725 8 6 0 -1.612049 -1.140092 -0.354168 9 6 0 -0.956750 -0.653029 -1.608064 10 6 0 2.848593 -0.774737 -0.268545 11 6 0 2.690728 0.768711 -0.423351 12 1 0 1.737458 -2.497172 0.579408 13 1 0 0.330545 -1.229992 2.079015 14 1 0 0.519595 1.234602 2.248281 15 1 0 1.896806 2.496042 0.717388 16 1 0 -0.583829 1.336365 -2.338593 17 8 0 -1.843185 2.241973 0.031945 18 8 0 -1.830835 -2.243065 0.024720 19 1 0 -0.569859 -1.322378 -2.339942 20 1 0 2.832636 -1.236547 -1.250550 21 1 0 3.823223 -0.997694 0.159647 22 1 0 2.225749 0.994967 -1.380175 23 1 0 3.674486 1.225286 -0.447115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320855 0.000000 3 C 2.436927 1.473193 0.000000 4 C 2.850270 2.437761 1.320900 0.000000 5 C 4.114030 3.902118 3.741411 3.710160 0.000000 6 C 4.382582 3.710468 3.326233 3.642053 1.496023 7 O 4.044919 3.284225 3.377061 4.111418 2.307061 8 C 3.557745 3.222897 3.793384 4.440227 2.289007 9 C 3.623508 3.641492 3.987228 4.179061 1.315493 10 C 1.517133 2.491883 2.906582 2.583975 4.288271 11 C 2.585193 2.910818 2.493838 1.517262 3.842645 12 H 1.074130 2.083358 3.420350 3.923871 4.696715 13 H 2.084245 1.072440 2.190650 3.374515 4.340876 14 H 3.374385 2.190236 1.072455 2.083957 4.170225 15 H 3.924008 3.420800 2.083353 1.074008 4.116626 16 H 4.692903 4.602491 4.244149 3.879960 1.064624 17 O 5.201735 4.373046 3.628875 3.851399 2.440319 18 O 3.767723 3.533895 4.440306 5.246477 3.443406 19 H 3.787907 4.147849 4.674171 4.746220 2.152108 20 H 2.139519 3.274331 3.801326 3.419792 4.259574 21 H 2.117494 3.079501 3.488895 3.154795 5.365646 22 H 3.164580 3.515813 3.104808 2.124111 3.214558 23 H 3.415562 3.790680 3.259910 2.134374 4.813862 6 7 8 9 10 6 C 0.000000 7 O 1.391082 0.000000 8 C 2.281736 1.390408 0.000000 9 C 2.289244 2.307131 1.496297 0.000000 10 C 4.862039 4.927500 4.476399 4.036058 0.000000 11 C 4.326536 4.795314 4.707675 4.090108 1.559204 12 H 5.037092 4.480971 3.732617 3.929970 2.218204 13 H 3.915209 3.131466 3.114824 3.947730 3.472587 14 H 3.367043 3.368550 4.117744 4.540280 3.974429 15 H 3.916202 4.624086 5.165440 4.844292 3.546260 16 H 2.249818 3.315583 3.335868 2.151843 4.530273 17 O 1.186311 2.271058 3.411872 3.443317 5.586020 18 O 3.412021 2.270276 1.186580 2.440947 4.913149 19 H 3.336104 3.315485 2.250042 1.064593 4.034404 20 H 5.126741 5.219579 4.535199 3.850683 1.085292 21 H 5.869914 5.889054 5.461361 5.108008 1.087640 22 H 3.982998 4.655757 4.509973 3.591117 2.180713 23 H 5.295119 5.839328 5.792332 5.130714 2.171193 11 12 13 14 15 11 C 0.000000 12 H 3.546864 0.000000 13 H 3.978330 2.415362 0.000000 14 H 3.473973 4.265497 2.477622 0.000000 15 H 2.217041 4.997662 4.265036 2.414866 0.000000 16 H 3.835767 5.347814 5.190137 4.718825 4.103343 17 O 4.788962 5.964916 4.579316 3.392591 3.810763 18 O 5.451247 3.620078 3.149287 4.750043 6.069121 19 H 4.321737 3.902110 4.510704 5.364406 5.478325 20 H 2.173812 2.477365 4.164914 4.868117 4.322128 21 H 2.177755 2.602893 3.992085 4.501055 4.028442 22 H 1.087617 4.034034 4.528602 4.016726 2.600232 23 H 1.084807 4.320014 4.857125 4.149529 2.476093 16 17 18 19 20 16 H 0.000000 17 O 2.832940 0.000000 18 O 4.466832 4.485061 0.000000 19 H 2.658780 4.466745 2.833611 0.000000 20 H 4.413156 5.967260 4.938355 3.573670 0.000000 21 H 5.577736 6.528394 5.791159 5.064834 1.739819 22 H 2.988117 4.483897 5.377216 3.755884 2.316197 23 H 4.660824 5.630972 6.523852 5.299798 2.723022 21 22 23 21 H 0.000000 22 H 2.982226 0.000000 23 H 2.309095 1.738531 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): 1.1342657 0.6702015 0.5529953 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 772.4522561438 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= 3.24D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000013 -0.000017 0.000126 Rot= 1.000000 0.000074 0.000025 -0.000028 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) = -605.648467569 A.U. after 12 cycles NFock= 12 Conv=0.45D-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= 1.26D-01 7.46D-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 5.38D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.76D-04 3.23D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.72D-06 3.50D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.86D-08 2.42D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.84D-10 2.21D-06. 54 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-12 1.97D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.45D-15 8.76D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 463 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 -0.000005927 -0.000037378 -0.000404592 2 6 -0.000348380 0.000065901 -0.000506757 3 6 0.000646962 -0.000088219 0.000372081 4 6 0.000720596 -0.000027911 0.000221542 5 6 -0.000458835 0.000068863 -0.000183300 6 6 -0.000198987 0.000025168 -0.000034109 7 8 -0.000048115 -0.000005420 0.000012495 8 6 -0.000126240 0.000025978 -0.000080280 9 6 -0.000388473 0.000069562 -0.000196101 10 6 0.001473949 0.000067771 0.001097847 11 6 -0.000599867 -0.000224231 -0.000943127 12 1 -0.000050621 0.000036520 -0.000085560 13 1 -0.000057949 0.000044068 -0.000145590 14 1 0.000138659 -0.000033255 0.000055851 15 1 0.000117906 -0.000042639 0.000064593 16 1 -0.000054209 0.000006909 -0.000019669 17 8 -0.000161819 0.000012575 0.000064228 18 8 0.000013736 0.000017086 -0.000050175 19 1 -0.000040896 0.000008541 -0.000022096 20 1 0.000363931 0.000123775 0.000551447 21 1 -0.000391786 0.000307058 0.000146234 22 1 -0.000085394 -0.000306547 0.000369993 23 1 -0.000458242 -0.000114177 -0.000284951 ------------------------------------------------------------------- Cartesian Forces: Max 0.001473949 RMS 0.000345931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000690 at pt 23 Maximum DWI gradient std dev = 0.129121494 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27561 NET REACTION COORDINATE UP TO THIS POINT = 12.94850 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.798761 -1.425325 0.609557 2 6 0 1.031148 -0.734266 1.433280 3 6 0 1.118597 0.734517 1.509619 4 6 0 1.873781 1.422785 0.672101 5 6 0 -0.968834 0.663277 -1.609218 6 6 0 -1.621395 1.141930 -0.350996 7 8 0 -1.978113 -0.001907 0.355842 8 6 0 -1.613492 -1.139771 -0.355081 9 6 0 -0.961254 -0.652193 -1.610378 10 6 0 2.862136 -0.772169 -0.253475 11 6 0 2.681703 0.764674 -0.431002 12 1 0 1.730349 -2.496418 0.568233 13 1 0 0.317765 -1.228206 2.063546 14 1 0 0.535772 1.233210 2.259152 15 1 0 1.912616 2.494651 0.726158 16 1 0 -0.591268 1.337501 -2.341544 17 8 0 -1.844585 2.242097 0.032532 18 8 0 -1.830655 -2.242924 0.024275 19 1 0 -0.575562 -1.321231 -2.343173 20 1 0 2.880903 -1.245587 -1.229705 21 1 0 3.827939 -0.972541 0.205303 22 1 0 2.189510 0.968370 -1.379371 23 1 0 3.658734 1.232468 -0.486451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321102 0.000000 3 C 2.436729 1.473363 0.000000 4 C 2.849784 2.437682 1.321155 0.000000 5 C 4.116406 3.899980 3.753610 3.723134 0.000000 6 C 4.383027 3.706715 3.336979 3.652651 1.496017 7 O 4.044164 3.279157 3.385725 4.119084 2.307070 8 C 3.557462 3.218197 3.801891 4.447794 2.288979 9 C 3.625400 3.638716 3.997890 4.189590 1.315491 10 C 1.517302 2.489798 2.901470 2.579023 4.309857 11 C 2.580397 2.906321 2.492031 1.517460 3.837303 12 H 1.074071 2.083835 3.420437 3.923201 4.691540 13 H 2.084775 1.072440 2.190993 3.374175 4.326920 14 H 3.374034 2.190530 1.072464 2.084451 4.189624 15 H 3.923362 3.420952 2.083830 1.073931 4.136504 16 H 4.696215 4.601494 4.256604 3.894329 1.064629 17 O 5.201626 4.369287 3.637998 3.860902 2.440278 18 O 3.766122 3.528634 4.446289 5.251661 3.443405 19 H 3.790364 4.145798 4.684045 4.756131 2.152120 20 H 2.141547 3.282459 3.811880 3.428027 4.313730 21 H 2.118018 3.063779 3.457718 3.126374 5.383067 22 H 3.136606 3.485940 3.089952 2.124786 3.181359 23 H 3.424121 3.802318 3.268722 2.136474 4.795724 6 7 8 9 10 6 C 0.000000 7 O 1.391126 0.000000 8 C 2.281719 1.390358 0.000000 9 C 2.289258 2.307139 1.496301 0.000000 10 C 4.875995 4.938884 4.491848 4.058803 0.000000 11 C 4.320344 4.787552 4.699083 4.082839 1.557549 12 H 5.031575 4.474414 3.724819 3.923294 2.220175 13 H 3.899731 3.113055 3.096341 3.932606 3.471366 14 H 3.387414 3.386402 4.133351 4.557311 3.968224 15 H 3.934380 4.637640 5.177986 4.860159 3.540251 16 H 2.249819 3.315605 3.335843 2.151830 4.553760 17 O 1.186286 2.271104 3.411844 3.443303 5.596500 18 O 3.412016 2.270206 1.186599 2.440978 4.925702 19 H 3.336120 3.315485 2.250052 1.064593 4.060304 20 H 5.171369 5.260298 4.579930 3.906303 1.085128 21 H 5.871601 5.888550 5.472766 5.131830 1.087843 22 H 3.951034 4.617519 4.467242 3.550619 2.179344 23 H 5.282642 5.831568 5.782833 5.114631 2.169659 11 12 13 14 15 11 C 0.000000 12 H 3.540941 0.000000 13 H 3.972725 2.416551 0.000000 14 H 3.472963 4.265717 2.478782 0.000000 15 H 2.218858 4.996892 4.265187 2.415989 0.000000 16 H 3.832837 5.343748 5.178224 4.737878 4.125436 17 O 4.783819 5.959921 4.565498 3.412007 3.829028 18 O 5.441902 3.611218 3.131131 4.762158 6.078596 19 H 4.314762 3.895456 4.497316 5.379742 5.492975 20 H 2.172270 2.474052 4.173186 4.880184 4.330400 21 H 2.176386 2.617976 3.979919 4.463405 3.995143 22 H 1.087727 4.001093 4.492444 4.005475 2.615235 23 H 1.084664 4.328466 4.870265 4.158272 2.472338 16 17 18 19 20 16 H 0.000000 17 O 2.832902 0.000000 18 O 4.466835 4.485050 0.000000 19 H 2.658779 4.466732 2.833652 0.000000 20 H 4.468166 6.007281 4.976537 3.632174 0.000000 21 H 5.599295 6.522367 5.802269 5.099719 1.740884 22 H 2.965596 4.459795 5.333325 3.717097 2.324227 23 H 4.638418 5.619183 6.517099 5.281862 2.701520 21 22 23 21 H 0.000000 22 H 2.993789 0.000000 23 H 2.317157 1.739447 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): 1.1352508 0.6689218 0.5521929 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 772.3335158213 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= 3.30D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= -0.000002 -0.000018 0.000139 Rot= 1.000000 0.000074 0.000027 -0.000027 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) = -605.648763961 A.U. after 12 cycles NFock= 12 Conv=0.46D-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= 1.26D-01 7.47D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.14D-02 5.39D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.77D-04 3.29D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.74D-06 3.49D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.86D-08 2.43D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.84D-10 2.16D-06. 54 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-12 1.98D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.46D-15 8.68D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 463 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 0.000024631 -0.000032539 -0.000394736 2 6 -0.000348224 0.000069981 -0.000534047 3 6 0.000675737 -0.000094432 0.000371735 4 6 0.000727213 -0.000040784 0.000200537 5 6 -0.000489756 0.000077637 -0.000195332 6 6 -0.000209903 0.000028589 -0.000034031 7 8 -0.000045619 -0.000005363 0.000013283 8 6 -0.000130058 0.000029198 -0.000087492 9 6 -0.000416228 0.000078267 -0.000212376 10 6 0.001493361 0.000103710 0.001170264 11 6 -0.000631383 -0.000276836 -0.000939176 12 1 -0.000047457 0.000038193 -0.000088905 13 1 -0.000058234 0.000047224 -0.000152436 14 1 0.000145139 -0.000036078 0.000056174 15 1 0.000122622 -0.000045204 0.000062075 16 1 -0.000057954 0.000007913 -0.000020918 17 8 -0.000168376 0.000014378 0.000074830 18 8 0.000030110 0.000019549 -0.000055109 19 1 -0.000044084 0.000009537 -0.000024147 20 1 0.000353583 0.000128364 0.000556180 21 1 -0.000392771 0.000306507 0.000137348 22 1 -0.000075570 -0.000308685 0.000371428 23 1 -0.000456777 -0.000119127 -0.000275150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001493361 RMS 0.000354691 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000696 at pt 23 Maximum DWI gradient std dev = 0.123126166 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27561 NET REACTION COORDINATE UP TO THIS POINT = 13.22412 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.798351 -1.425231 0.605782 2 6 0 1.027760 -0.733860 1.426884 3 6 0 1.126576 0.733830 1.513266 4 6 0 1.881559 1.421875 0.674954 5 6 0 -0.974493 0.664197 -1.611484 6 6 0 -1.623810 1.142263 -0.351363 7 8 0 -1.978493 -0.001956 0.355964 8 6 0 -1.614979 -1.139416 -0.356076 9 6 0 -0.966070 -0.651265 -1.612875 10 6 0 2.875560 -0.769305 -0.238107 11 6 0 2.672801 0.760165 -0.438335 12 1 0 1.723850 -2.495541 0.557088 13 1 0 0.305040 -1.226175 2.047708 14 1 0 0.552259 1.231608 2.269950 15 1 0 1.928579 2.493041 0.734446 16 1 0 -0.599173 1.338762 -2.344658 17 8 0 -1.846033 2.242236 0.033203 18 8 0 -1.830343 -2.242765 0.023790 19 1 0 -0.581698 -1.319958 -2.346679 20 1 0 2.928522 -1.253673 -1.207504 21 1 0 3.831543 -0.946613 0.250223 22 1 0 2.154537 0.940803 -1.377539 23 1 0 3.642304 1.238471 -0.524811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321367 0.000000 3 C 2.436463 1.473547 0.000000 4 C 2.849161 2.437532 1.321428 0.000000 5 C 4.119543 3.898110 3.766085 3.736161 0.000000 6 C 4.383986 3.703083 3.347877 3.663211 1.496016 7 O 4.043843 3.274158 3.394433 4.126626 2.307082 8 C 3.557763 3.213641 3.810460 4.455222 2.288950 9 C 3.628151 3.636250 4.008791 4.200126 1.315490 10 C 1.517487 2.487531 2.895801 2.573516 4.331743 11 C 2.575034 2.901260 2.490031 1.517676 3.832524 12 H 1.074004 2.084372 3.420504 3.922361 4.686972 13 H 2.085366 1.072437 2.191385 3.373726 4.312817 14 H 3.373572 2.190874 1.072471 2.085006 4.209329 15 H 3.922547 3.421087 2.084369 1.073847 4.156427 16 H 4.700305 4.600783 4.269394 3.908835 1.064635 17 O 5.201893 4.365568 3.647229 3.870372 2.440243 18 O 3.764903 3.523382 4.452193 5.256597 3.443404 19 H 3.793777 4.144110 4.694190 4.766083 2.152132 20 H 2.143531 3.289848 3.820964 3.434871 4.367488 21 H 2.118813 3.048112 3.425786 3.097187 5.399874 22 H 3.107820 3.455272 3.075108 2.125717 3.149931 23 H 3.431285 3.812485 3.276783 2.138527 4.777600 6 7 8 9 10 6 C 0.000000 7 O 1.391169 0.000000 8 C 2.281701 1.390309 0.000000 9 C 2.289275 2.307148 1.496301 0.000000 10 C 4.889913 4.950108 4.507309 4.081917 0.000000 11 C 4.314444 4.779778 4.690440 4.075912 1.555789 12 H 5.026503 4.468306 3.717623 3.917367 2.222310 13 H 3.884006 3.094386 3.077690 3.917411 3.470051 14 H 3.408011 3.404369 4.149058 4.574589 3.961278 15 H 3.952600 4.651179 5.190451 4.876020 3.533488 16 H 2.249826 3.315631 3.335819 2.151820 4.577693 17 O 1.186260 2.271149 3.411816 3.443292 5.606820 18 O 3.412010 2.270135 1.186617 2.441007 4.938138 19 H 3.336138 3.315486 2.250059 1.064594 4.086800 20 H 5.215095 5.300002 4.624001 3.961700 1.084965 21 H 5.872494 5.887280 5.483554 5.155138 1.088028 22 H 3.920399 4.579930 4.424923 3.511161 2.177763 23 H 5.269848 5.823039 5.772507 5.098245 2.168239 11 12 13 14 15 11 C 0.000000 12 H 3.534260 0.000000 13 H 3.966390 2.417905 0.000000 14 H 3.471853 4.265931 2.480162 0.000000 15 H 2.220844 4.995931 4.265337 2.417280 0.000000 16 H 3.830751 5.340266 5.166176 4.757298 4.147623 17 O 4.778990 5.955254 4.551397 3.431648 3.847381 18 O 5.432261 3.602859 3.112806 4.774232 6.087889 19 H 4.308184 3.889654 4.483942 5.395332 5.507612 20 H 2.170842 2.471286 4.180887 4.890392 4.336926 21 H 2.174829 2.633574 3.968039 4.424663 3.960677 22 H 1.087811 3.966955 4.455193 3.994500 2.630776 23 H 1.084523 4.335184 4.881564 4.166427 2.469115 16 17 18 19 20 16 H 0.000000 17 O 2.832870 0.000000 18 O 4.466841 4.485038 0.000000 19 H 2.658778 4.466722 2.833693 0.000000 20 H 4.523104 6.046248 5.014099 3.691037 0.000000 21 H 5.620283 6.515422 5.812765 5.134197 1.742039 22 H 2.945608 4.437170 5.289433 3.679301 2.333172 23 H 4.616495 5.607207 6.509212 5.263740 2.680735 21 22 23 21 H 0.000000 22 H 3.004047 0.000000 23 H 2.326173 1.740460 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): 1.1363507 0.6675934 0.5513658 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 772.2211929472 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= 3.35D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= -0.000011 -0.000020 0.000151 Rot= 1.000000 0.000074 0.000029 -0.000025 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) = -605.649061847 A.U. after 12 cycles NFock= 12 Conv=0.45D-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= 1.26D-01 7.47D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.14D-02 5.40D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.78D-04 3.35D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.75D-06 3.48D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.87D-08 2.44D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.84D-10 2.11D-06. 54 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-12 1.98D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.47D-15 8.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 463 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 0.000071808 -0.000028383 -0.000358426 2 6 -0.000326261 0.000071950 -0.000535351 3 6 0.000678391 -0.000097682 0.000354563 4 6 0.000709352 -0.000052628 0.000168320 5 6 -0.000521505 0.000085984 -0.000208088 6 6 -0.000220916 0.000031885 -0.000034424 7 8 -0.000042786 -0.000004995 0.000013557 8 6 -0.000135312 0.000031957 -0.000095245 9 6 -0.000447580 0.000086229 -0.000230268 10 6 0.001472655 0.000127418 0.001194287 11 6 -0.000612243 -0.000317203 -0.000896391 12 1 -0.000040287 0.000039033 -0.000087461 13 1 -0.000053638 0.000049740 -0.000154339 14 1 0.000145896 -0.000037938 0.000052802 15 1 0.000122539 -0.000047105 0.000056342 16 1 -0.000061807 0.000008769 -0.000022107 17 8 -0.000174669 0.000015928 0.000084599 18 8 0.000045016 0.000022127 -0.000060712 19 1 -0.000047888 0.000010522 -0.000026350 20 1 0.000329659 0.000133743 0.000551971 21 1 -0.000390687 0.000296064 0.000116439 22 1 -0.000054679 -0.000300950 0.000369035 23 1 -0.000445056 -0.000124466 -0.000252753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001472655 RMS 0.000351958 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000687 at pt 31 Maximum DWI gradient std dev = 0.121008077 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27561 NET REACTION COORDINATE UP TO THIS POINT = 13.49972 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.798601 -1.425124 0.602368 2 6 0 1.024634 -0.733396 1.420430 3 6 0 1.134694 0.733072 1.516742 4 6 0 1.889332 1.420830 0.677437 5 6 0 -0.980722 0.665243 -1.613982 6 6 0 -1.626437 1.142643 -0.351751 7 8 0 -1.978861 -0.002003 0.356096 8 6 0 -1.616585 -1.139012 -0.357200 9 6 0 -0.971438 -0.650214 -1.615678 10 6 0 2.889000 -0.766216 -0.222400 11 6 0 2.664270 0.755186 -0.445249 12 1 0 1.718227 -2.494571 0.546209 13 1 0 0.292512 -1.223906 2.031581 14 1 0 0.568953 1.229826 2.280533 15 1 0 1.944669 2.491207 0.742157 16 1 0 -0.607875 1.340194 -2.348071 17 8 0 -1.847588 2.242394 0.033981 18 8 0 -1.829901 -2.242583 0.023237 19 1 0 -0.588595 -1.318513 -2.350642 20 1 0 2.975429 -1.260895 -1.183973 21 1 0 3.834249 -0.920144 0.294296 22 1 0 2.121266 0.912411 -1.374704 23 1 0 3.625532 1.243308 -0.561863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321642 0.000000 3 C 2.436116 1.473743 0.000000 4 C 2.848390 2.437300 1.321712 0.000000 5 C 4.123891 3.896831 3.779023 3.749496 0.000000 6 C 4.385734 3.699774 3.358997 3.673860 1.496023 7 O 4.044150 3.269362 3.403184 4.134081 2.307099 8 C 3.558950 3.209444 3.819149 4.462591 2.288921 9 C 3.632263 3.634443 4.020115 4.210891 1.315490 10 C 1.517686 2.485122 2.889648 2.567531 4.354344 11 C 2.569171 2.895694 2.487871 1.517905 3.828837 12 H 1.073932 2.084963 3.420544 3.921335 4.683500 13 H 2.086011 1.072430 2.191824 3.373154 4.298853 14 H 3.372985 2.191269 1.072475 2.085617 4.229360 15 H 3.921547 3.421197 2.084965 1.073759 4.176535 16 H 4.705657 4.600703 4.282748 3.923805 1.064642 17 O 5.202735 4.362021 3.656589 3.879893 2.440214 18 O 3.764260 3.518261 4.458015 5.261299 3.443405 19 H 3.798729 4.143170 4.704826 4.776336 2.152142 20 H 2.145439 3.296478 3.828586 3.440364 4.421090 21 H 2.119852 3.032654 3.393390 3.067517 5.416541 22 H 3.078473 3.424041 3.060383 2.126868 3.121005 23 H 3.437098 3.821193 3.284085 2.140507 4.760114 6 7 8 9 10 6 C 0.000000 7 O 1.391209 0.000000 8 C 2.281683 1.390261 0.000000 9 C 2.289294 2.307157 1.496297 0.000000 10 C 4.904043 4.961325 4.522990 4.105808 0.000000 11 C 4.309180 4.772228 4.682036 4.069819 1.553972 12 H 5.022195 4.462903 3.711423 3.912762 2.224563 13 H 3.868229 3.075620 3.059107 3.902459 3.468668 14 H 3.428740 3.422312 4.164806 4.592147 3.953666 15 H 3.970902 4.664679 5.202846 4.891993 3.526037 16 H 2.249842 3.315662 3.335795 2.151814 4.602562 17 O 1.186234 2.271191 3.411788 3.443283 5.617182 18 O 3.412003 2.270062 1.186636 2.441033 4.950557 19 H 3.336160 3.315489 2.250066 1.064596 4.114379 20 H 5.258018 5.338690 4.667440 4.017095 1.084804 21 H 5.872951 5.885495 5.493991 5.178367 1.088194 22 H 3.891621 4.543442 4.383512 3.473425 2.176007 23 H 5.257134 5.814006 5.761695 5.082134 2.167003 11 12 13 14 15 11 C 0.000000 12 H 3.526884 0.000000 13 H 3.959385 2.419417 0.000000 14 H 3.470666 4.266127 2.481773 0.000000 15 H 2.222955 4.994763 4.265478 2.418734 0.000000 16 H 3.830131 5.337887 5.154286 4.777142 4.170111 17 O 4.774758 5.951156 4.537144 3.451371 3.865829 18 O 5.422515 3.595304 3.094476 4.786178 6.096966 19 H 4.302544 3.885395 4.470926 5.411260 5.522391 20 H 2.169589 2.469016 4.187982 4.898736 4.341741 21 H 2.173134 2.649495 3.956555 4.385164 3.925355 22 H 1.087869 3.931905 4.417122 3.983865 2.646674 23 H 1.084383 4.340205 4.891024 4.173975 2.466378 16 17 18 19 20 16 H 0.000000 17 O 2.832848 0.000000 18 O 4.466850 4.485025 0.000000 19 H 2.658778 4.466716 2.833734 0.000000 20 H 4.578303 6.084237 5.050966 3.750561 0.000000 21 H 5.641250 6.507894 5.822792 5.168747 1.743262 22 H 2.928934 4.416452 5.245945 3.643189 2.342911 23 H 4.595831 5.595377 6.500425 5.246096 2.660957 21 22 23 21 H 0.000000 22 H 3.012994 0.000000 23 H 2.336044 1.741557 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): 1.1375477 0.6661485 0.5504681 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 772.0992241714 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= 3.42D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= -0.000015 -0.000023 0.000163 Rot= 1.000000 0.000074 0.000031 -0.000024 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) = -605.649349358 A.U. after 12 cycles NFock= 12 Conv=0.43D-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= 1.26D-01 7.47D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.14D-02 5.41D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.78D-04 3.41D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.76D-06 3.48D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.87D-08 2.45D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.84D-10 2.05D-06. 55 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-12 1.98D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.48D-15 9.01D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 464 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 0.000131354 -0.000025881 -0.000295732 2 6 -0.000282348 0.000070548 -0.000507664 3 6 0.000651528 -0.000096683 0.000320246 4 6 0.000666465 -0.000062207 0.000127730 5 6 -0.000551781 0.000093776 -0.000220368 6 6 -0.000231211 0.000035001 -0.000035041 7 8 -0.000039348 -0.000004320 0.000013267 8 6 -0.000141404 0.000034069 -0.000103105 9 6 -0.000480294 0.000093210 -0.000248532 10 6 0.001412708 0.000134535 0.001165998 11 6 -0.000541620 -0.000340535 -0.000817482 12 1 -0.000029502 0.000038539 -0.000080747 13 1 -0.000044117 0.000051104 -0.000150471 14 1 0.000140031 -0.000038292 0.000045755 15 1 0.000117128 -0.000047839 0.000047676 16 1 -0.000065528 0.000009423 -0.000023064 17 8 -0.000180535 0.000017126 0.000093146 18 8 0.000057683 0.000024838 -0.000067328 19 1 -0.000052091 0.000011499 -0.000028525 20 1 0.000292985 0.000138829 0.000537160 21 1 -0.000383909 0.000274990 0.000084624 22 1 -0.000024183 -0.000282598 0.000361407 23 1 -0.000422011 -0.000129132 -0.000218950 ------------------------------------------------------------------- Cartesian Forces: Max 0.001412708 RMS 0.000337632 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000661 at pt 31 Maximum DWI gradient std dev = 0.122551861 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27559 NET REACTION COORDINATE UP TO THIS POINT = 13.77531 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.799741 -1.425038 0.599529 2 6 0 1.021922 -0.732888 1.414025 3 6 0 1.142923 0.732260 1.519974 4 6 0 1.897126 1.419638 0.679517 5 6 0 -0.987822 0.666462 -1.616834 6 6 0 -1.629401 1.143085 -0.352181 7 8 0 -1.979227 -0.002046 0.356241 8 6 0 -1.618401 -1.138544 -0.358516 9 6 0 -0.977655 -0.648989 -1.618941 10 6 0 2.902607 -0.763004 -0.206324 11 6 0 2.656433 0.749744 -0.451613 12 1 0 1.713840 -2.493562 0.535958 13 1 0 0.280407 -1.221431 2.015326 14 1 0 0.585650 1.227921 2.290670 15 1 0 1.960790 2.489152 0.749132 16 1 0 -0.617795 1.341866 -2.351946 17 8 0 -1.849326 2.242580 0.034899 18 8 0 -1.829319 -2.242368 0.022575 19 1 0 -0.596667 -1.316828 -2.355290 20 1 0 3.021515 -1.267367 -1.159174 21 1 0 3.836340 -0.893463 0.337359 22 1 0 2.090271 0.883398 -1.370923 23 1 0 3.608876 1.246976 -0.597170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321921 0.000000 3 C 2.435685 1.473949 0.000000 4 C 2.847467 2.436976 1.321998 0.000000 5 C 4.130030 3.896583 3.792620 3.763433 0.000000 6 C 4.388624 3.697063 3.370389 3.684735 1.496041 7 O 4.045330 3.264956 3.411935 4.141474 2.307122 8 C 3.561407 3.205895 3.827994 4.469982 2.288895 9 C 3.638377 3.633763 4.032057 4.222143 1.315492 10 C 1.517894 2.482622 2.883125 2.561179 4.378168 11 C 2.562908 2.889710 2.485593 1.518144 3.826915 12 H 1.073855 2.085600 3.420550 3.920120 4.681800 13 H 2.086698 1.072419 2.192308 3.372449 4.285455 14 H 3.372264 2.191715 1.072476 2.086273 4.249663 15 H 3.920357 3.421271 2.085611 1.073666 4.196941 16 H 4.712902 4.601719 4.296919 3.939625 1.064651 17 O 5.204413 4.358838 3.666070 3.889559 2.440196 18 O 3.764436 3.513437 4.463724 5.265762 3.443410 19 H 3.805974 4.143495 4.716207 4.787202 2.152153 20 H 2.147238 3.302331 3.834768 3.444566 4.474810 21 H 2.121094 3.017605 3.360959 3.037773 5.433671 22 H 3.048929 3.392592 3.045914 2.128183 3.095512 23 H 3.441616 3.828459 3.290616 2.142389 4.744085 6 7 8 9 10 6 C 0.000000 7 O 1.391245 0.000000 8 C 2.281664 1.390217 0.000000 9 C 2.289320 2.307169 1.496292 0.000000 10 C 4.918694 4.972710 4.539130 4.130971 0.000000 11 C 4.304995 4.765204 4.674238 4.065182 1.552151 12 H 5.019089 4.458554 3.706749 3.910267 2.226877 13 H 3.852711 3.057026 3.040964 3.888226 3.467249 14 H 3.449392 3.439975 4.180453 4.609965 3.945510 15 H 3.989269 4.678052 5.215139 4.908173 3.518016 16 H 2.249872 3.315701 3.335777 2.151813 4.628975 17 O 1.186207 2.271229 3.411759 3.443279 5.627841 18 O 3.411994 2.269989 1.186653 2.441058 4.963067 19 H 3.336190 3.315499 2.250074 1.064599 4.143633 20 H 5.300239 5.376332 4.710251 4.072730 1.084640 21 H 5.873442 5.883520 5.504407 5.202059 1.088332 22 H 3.865389 4.508650 4.343669 3.438298 2.174125 23 H 5.245032 5.804821 5.750833 5.067047 2.166010 11 12 13 14 15 11 C 0.000000 12 H 3.518922 0.000000 13 H 3.951812 2.421070 0.000000 14 H 3.469425 4.266294 2.483609 0.000000 15 H 2.225140 4.993383 4.265602 2.420341 0.000000 16 H 3.831769 5.337324 5.142987 4.797410 4.193096 17 O 4.771491 5.947963 4.522966 3.470900 3.884317 18 O 5.412907 3.588961 3.076412 4.797837 6.105743 19 H 4.298531 3.883615 4.458771 5.427575 5.537464 20 H 2.168562 2.467193 4.194429 4.905234 4.344906 21 H 2.171355 2.665476 3.945604 4.345420 3.889644 22 H 1.087904 3.896377 4.378652 3.973643 2.662676 23 H 1.084239 4.343589 4.898660 4.180894 2.464085 16 17 18 19 20 16 H 0.000000 17 O 2.832840 0.000000 18 O 4.466864 4.485010 0.000000 19 H 2.658780 4.466715 2.833778 0.000000 20 H 4.634153 6.121325 5.087017 3.811086 0.000000 21 H 5.662895 6.500234 5.832523 5.203955 1.744522 22 H 2.916543 4.398197 5.203406 3.609655 2.353262 23 H 4.577444 5.584148 6.491038 5.229787 2.642492 21 22 23 21 H 0.000000 22 H 3.020632 0.000000 23 H 2.346607 1.742711 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): 1.1388160 0.6645049 0.5494431 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 771.9473679704 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= 3.48D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= -0.000013 -0.000027 0.000173 Rot= 1.000000 0.000075 0.000033 -0.000022 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) = -605.649615114 A.U. after 12 cycles NFock= 12 Conv=0.41D-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= 1.26D-01 7.48D-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 5.42D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.79D-04 3.48D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.77D-06 3.48D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.88D-08 2.46D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.85D-10 1.99D-06. 53 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-12 1.98D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.50D-15 9.12D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 462 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 0.000197387 -0.000025769 -0.000208831 2 6 -0.000217454 0.000064336 -0.000449993 3 6 0.000593620 -0.000090110 0.000269084 4 6 0.000599591 -0.000068401 0.000082374 5 6 -0.000577734 0.000100828 -0.000230609 6 6 -0.000239760 0.000037875 -0.000035559 7 8 -0.000034870 -0.000003378 0.000012348 8 6 -0.000147502 0.000035245 -0.000110443 9 6 -0.000511325 0.000098854 -0.000265396 10 6 0.001315238 0.000122668 0.001085034 11 6 -0.000422874 -0.000343762 -0.000706284 12 1 -0.000015862 0.000036017 -0.000068599 13 1 -0.000030126 0.000050671 -0.000140205 14 1 0.000126822 -0.000036437 0.000035547 15 1 0.000106133 -0.000046700 0.000036625 16 1 -0.000068850 0.000009779 -0.000023524 17 8 -0.000185725 0.000017790 0.000099963 18 8 0.000067091 0.000027747 -0.000075347 19 1 -0.000056401 0.000012492 -0.000030374 20 1 0.000245443 0.000141981 0.000509479 21 1 -0.000369706 0.000243133 0.000044680 22 1 0.000012823 -0.000253378 0.000345963 23 1 -0.000385959 -0.000131482 -0.000175933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315238 RMS 0.000312584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000613 at pt 31 Maximum DWI gradient std dev = 0.127716344 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27554 NET REACTION COORDINATE UP TO THIS POINT = 14.05084 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.802088 -1.425032 0.597583 2 6 0 1.019865 -0.732365 1.407853 3 6 0 1.151174 0.731426 1.522827 4 6 0 1.904949 1.418289 0.681128 5 6 0 -0.996202 0.667929 -1.620199 6 6 0 -1.632868 1.143615 -0.352674 7 8 0 -1.979595 -0.002085 0.356409 8 6 0 -1.620541 -1.137985 -0.360111 9 6 0 -0.985120 -0.647519 -1.622872 10 6 0 2.916562 -0.759830 -0.189874 11 6 0 2.649773 0.743850 -0.457231 12 1 0 1.711217 -2.492618 0.526918 13 1 0 0.269102 -1.218814 1.999263 14 1 0 0.601953 1.226008 2.299962 15 1 0 1.976720 2.486901 0.755107 16 1 0 -0.629500 1.343876 -2.356495 17 8 0 -1.851352 2.242803 0.036007 18 8 0 -1.828585 -2.242110 0.021736 19 1 0 -0.606468 -1.314803 -2.360934 20 1 0 3.066525 -1.273233 -1.133274 21 1 0 3.838227 -0.867098 0.379089 22 1 0 2.062438 0.854114 -1.366317 23 1 0 3.593043 1.249440 -0.630041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322194 0.000000 3 C 2.435175 1.474159 0.000000 4 C 2.846407 2.436558 1.322276 0.000000 5 C 4.138776 3.898006 3.807081 3.778336 0.000000 6 C 4.393160 3.695369 3.382054 3.695989 1.496075 7 O 4.047724 3.261228 3.420567 4.148805 2.307155 8 C 3.565664 3.203431 3.836998 4.477476 2.288875 9 C 3.647392 3.634894 4.044831 4.234202 1.315498 10 C 1.518102 2.480110 2.876419 2.554644 4.403868 11 C 2.556414 2.883461 2.483260 1.518384 3.827714 12 H 1.073774 2.086265 3.420518 3.918738 4.682872 13 H 2.087410 1.072401 2.192825 3.371615 4.273324 14 H 3.371414 2.192199 1.072471 2.086958 4.270037 15 H 3.918996 3.421304 2.086291 1.073572 4.217701 16 H 4.722928 4.604509 4.312196 3.956782 1.064662 17 O 5.207303 4.356315 3.675603 3.899462 2.440190 18 O 3.765767 3.509176 4.469245 5.269971 3.443420 19 H 3.816558 4.145835 4.728632 4.799078 2.152164 20 H 2.148885 3.307367 3.839544 3.447550 4.528902 21 H 2.122474 3.003277 3.329215 3.008618 5.452079 22 H 3.019799 3.361531 3.031931 2.129583 3.074800 23 H 3.444906 3.834293 3.296347 2.144140 4.730723 6 7 8 9 10 6 C 0.000000 7 O 1.391275 0.000000 8 C 2.281645 1.390176 0.000000 9 C 2.289354 2.307189 1.496289 0.000000 10 C 4.934260 4.984472 4.556017 4.158030 0.000000 11 C 4.302529 4.759146 4.667582 4.062889 1.550391 12 H 5.017845 4.455774 3.704384 3.911037 2.229171 13 H 3.837990 3.039085 3.023893 3.875475 3.465838 14 H 3.469538 3.456877 4.195704 4.627907 3.937036 15 H 4.007582 4.691102 5.227217 4.924618 3.509638 16 H 2.249922 3.315753 3.335768 2.151819 4.657723 17 O 1.186180 2.271261 3.411732 3.443283 5.639135 18 O 3.411982 2.269917 1.186668 2.441084 4.975776 19 H 3.336229 3.315518 2.250090 1.064604 4.175313 20 H 5.341796 5.412790 4.752332 4.128807 1.084470 21 H 5.874634 5.881821 5.515247 5.226924 1.088436 22 H 3.842729 4.476482 4.306419 3.407099 2.172179 23 H 5.234336 5.796007 5.740568 5.054082 2.165304 11 12 13 14 15 11 C 0.000000 12 H 3.510579 0.000000 13 H 3.943857 2.422823 0.000000 14 H 3.468163 4.266419 2.485632 0.000000 15 H 2.227328 4.991811 4.265701 2.422067 0.000000 16 H 3.836778 5.339636 5.132981 4.817983 4.216747 17 O 4.769725 5.946184 4.509268 3.489710 3.902669 18 O 5.403800 3.584433 3.059090 4.808916 6.114059 19 H 4.297121 3.885692 4.448275 5.444259 5.552974 20 H 2.167797 2.465765 4.200157 4.909932 4.346524 21 H 2.169564 2.681109 3.935394 4.306311 3.854337 22 H 1.087914 3.861127 4.340531 3.963952 2.678391 23 H 1.084086 4.345437 4.904498 4.187133 2.462204 16 17 18 19 20 16 H 0.000000 17 O 2.832853 0.000000 18 O 4.466888 4.484994 0.000000 19 H 2.658783 4.466724 2.833829 0.000000 20 H 4.691069 6.157536 5.121998 3.872952 0.000000 21 H 5.686160 6.493112 5.842185 5.240562 1.745770 22 H 2.909785 4.383232 5.162688 3.580017 2.363917 23 H 4.562832 5.574211 6.481496 5.216055 2.625709 21 22 23 21 H 0.000000 22 H 3.026952 0.000000 23 H 2.357581 1.743886 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): 1.1401144 0.6625532 0.5482148 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 771.7375626082 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= 3.53D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= -0.000001 -0.000032 0.000182 Rot= 1.000000 0.000077 0.000035 -0.000020 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) = -605.649849422 A.U. after 12 cycles NFock= 12 Conv=0.38D-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= 1.27D-01 7.59D-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 5.44D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.80D-04 3.55D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.79D-06 3.48D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.89D-08 2.48D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.85D-10 1.93D-06. 53 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-12 1.98D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.52D-15 9.23D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 462 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 0.000261809 -0.000028088 -0.000103005 2 6 -0.000134647 0.000051894 -0.000365029 3 6 0.000506426 -0.000076912 0.000202543 4 6 0.000511958 -0.000070558 0.000036595 5 6 -0.000595591 0.000106850 -0.000236651 6 6 -0.000245154 0.000040432 -0.000035535 7 8 -0.000028698 -0.000002270 0.000010677 8 6 -0.000152375 0.000035055 -0.000116319 9 6 -0.000536298 0.000102629 -0.000278220 10 6 0.001182609 0.000092726 0.000956478 11 6 -0.000265727 -0.000326596 -0.000567920 12 1 -0.000000697 0.000030584 -0.000051397 13 1 -0.000013066 0.000047605 -0.000123288 14 1 0.000105990 -0.000031517 0.000023480 15 1 0.000089779 -0.000042720 0.000024126 16 1 -0.000071455 0.000009672 -0.000023077 17 8 -0.000189819 0.000017599 0.000104399 18 8 0.000071987 0.000030996 -0.000085111 19 1 -0.000060396 0.000013566 -0.000031388 20 1 0.000190636 0.000140531 0.000465604 21 1 -0.000343534 0.000201372 0.000002164 22 1 0.000050610 -0.000213962 0.000318362 23 1 -0.000334344 -0.000128888 -0.000127488 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182609 RMS 0.000278940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 13 Maximum DWI gradient std dev = 0.135948928 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27542 NET REACTION COORDINATE UP TO THIS POINT = 14.32626 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.806085 -1.425207 0.597005 2 6 0 1.018833 -0.731884 1.402243 3 6 0 1.159238 0.730633 1.525061 4 6 0 1.912754 1.416784 0.682149 5 6 0 -1.006388 0.669749 -1.624276 6 6 0 -1.637052 1.144268 -0.353253 7 8 0 -1.979955 -0.002119 0.356618 8 6 0 -1.623152 -1.137300 -0.362099 9 6 0 -0.994348 -0.645700 -1.627733 10 6 0 2.931037 -0.756956 -0.173157 11 6 0 2.645038 0.737563 -0.461791 12 1 0 1.711134 -2.491919 0.520049 13 1 0 0.259247 -1.216196 1.984016 14 1 0 0.617102 1.224299 2.307718 15 1 0 1.991969 2.484527 0.759633 16 1 0 -0.643734 1.346369 -2.361979 17 8 0 -1.853815 2.243078 0.037377 18 8 0 -1.827692 -2.241791 0.020617 19 1 0 -0.618724 -1.312293 -2.367975 20 1 0 3.109825 -1.278676 -1.106709 21 1 0 3.840533 -0.841984 0.418780 22 1 0 2.039229 0.825251 -1.361143 23 1 0 3.579197 1.250620 -0.659268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322449 0.000000 3 C 2.434615 1.474366 0.000000 4 C 2.845266 2.436063 1.322531 0.000000 5 C 4.151257 3.902039 3.822560 3.794608 0.000000 6 C 4.400044 3.695326 3.393875 3.707754 1.496130 7 O 4.051799 3.258622 3.428807 4.156013 2.307202 8 C 3.572455 3.202709 3.846068 4.485134 2.288868 9 C 3.660535 3.638829 4.058612 4.247427 1.315509 10 C 1.518296 2.477708 2.869867 2.548253 4.432217 11 C 2.549993 2.877228 2.480973 1.518611 3.832607 12 H 1.073691 2.086928 3.420451 3.917255 4.688198 13 H 2.088107 1.072375 2.193347 3.370686 4.263613 14 H 3.370475 2.192699 1.072459 2.087639 4.289967 15 H 3.917528 3.421293 2.086975 1.073478 4.238701 16 H 4.736965 4.610057 4.328847 3.975840 1.064677 17 O 5.211945 4.354924 3.684993 3.909672 2.440202 18 O 3.768736 3.505911 4.474417 5.273872 3.443440 19 H 3.831913 4.151266 4.742407 4.812432 2.152176 20 H 2.150314 3.311506 3.842959 3.449420 4.583388 21 H 2.123886 2.990203 3.299444 2.981229 5.472847 22 H 2.992201 3.331994 3.018859 2.130951 3.060915 23 H 3.447057 3.838700 3.301194 2.145704 4.721889 6 7 8 9 10 6 C 0.000000 7 O 1.391295 0.000000 8 C 2.281628 1.390144 0.000000 9 C 2.289400 2.307220 1.496294 0.000000 10 C 4.951214 4.996827 4.573947 4.187698 0.000000 11 C 4.302729 4.754733 4.662885 4.064231 1.548772 12 H 5.019448 4.455329 3.705487 3.916775 2.231321 13 H 3.824992 3.022654 3.008971 3.865449 3.464499 14 H 3.488320 3.472117 4.209965 4.645583 3.928665 15 H 4.025494 4.703404 5.238799 4.941248 3.501309 16 H 2.250001 3.315821 3.335774 2.151833 4.689766 17 O 1.186154 2.271284 3.411707 3.443299 5.651489 18 O 3.411967 2.269848 1.186679 2.441111 4.988766 19 H 3.336283 3.315556 2.250119 1.064612 4.210276 20 H 5.382490 5.447641 4.793277 4.185256 1.084286 21 H 5.877514 5.881099 5.527100 5.253839 1.088487 22 H 3.825265 4.448493 4.273492 3.381917 2.170256 23 H 5.226299 5.788398 5.731920 5.044925 2.164897 11 12 13 14 15 11 C 0.000000 12 H 3.502248 0.000000 13 H 3.935879 2.424591 0.000000 14 H 3.466931 4.266491 2.487742 0.000000 15 H 2.229408 4.990119 4.265770 2.423840 0.000000 16 H 3.846736 5.346395 5.125406 4.838458 4.241085 17 O 4.770264 5.946598 4.496778 3.506820 3.920460 18 O 5.395793 3.582637 3.043369 4.818883 6.121605 19 H 4.299720 3.893641 4.440709 5.461105 5.568977 20 H 2.167295 2.464678 4.205031 4.912928 4.346785 21 H 2.167852 2.695716 3.926272 4.269441 3.820870 22 H 1.087901 3.827552 4.304177 3.955025 2.693163 23 H 1.083918 4.345923 4.908585 4.192577 2.460712 16 17 18 19 20 16 H 0.000000 17 O 2.832894 0.000000 18 O 4.466924 4.484976 0.000000 19 H 2.658786 4.466747 2.833892 0.000000 20 H 4.749292 6.192690 5.155340 3.936242 0.000000 21 H 5.712282 6.487579 5.852075 5.279410 1.746926 22 H 2.910589 4.372858 5.125338 3.556336 2.374326 23 H 4.554288 5.566678 6.472529 5.206798 2.611102 21 22 23 21 H 0.000000 22 H 3.031913 0.000000 23 H 2.368433 1.745012 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): 1.1413735 0.6601515 0.5466822 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 771.4307477335 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= 3.58D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000024 -0.000040 0.000186 Rot= 1.000000 0.000080 0.000037 -0.000017 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) = -605.650046193 A.U. after 11 cycles NFock= 11 Conv=0.99D-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= 1.27D-01 7.63D-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 5.45D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.80D-04 3.61D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.80D-06 3.48D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.89D-08 2.52D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.86D-10 1.87D-06. 53 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-12 1.98D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.55D-15 9.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 462 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 0.000313431 -0.000031519 0.000011329 2 6 -0.000041080 0.000032481 -0.000262197 3 6 0.000397681 -0.000057048 0.000124567 4 6 0.000410542 -0.000069004 -0.000004420 5 6 -0.000600317 0.000111351 -0.000235526 6 6 -0.000245459 0.000042488 -0.000034364 7 8 -0.000020034 -0.000001174 0.000007967 8 6 -0.000154252 0.000032935 -0.000119384 9 6 -0.000549009 0.000103777 -0.000283190 10 6 0.001018385 0.000051095 0.000794777 11 6 -0.000090474 -0.000293209 -0.000409796 12 1 0.000013793 0.000021432 -0.000030491 13 1 0.000003928 0.000040871 -0.000100186 14 1 0.000078376 -0.000022792 0.000011919 15 1 0.000069231 -0.000034778 0.000011663 16 1 -0.000072945 0.000008848 -0.000021102 17 8 -0.000192062 0.000016107 0.000105727 18 8 0.000071119 0.000034787 -0.000096630 19 1 -0.000063466 0.000014862 -0.000030739 20 1 0.000135188 0.000130014 0.000400680 21 1 -0.000298021 0.000152504 -0.000032570 22 1 0.000079280 -0.000166853 0.000271983 23 1 -0.000263835 -0.000117177 -0.000080018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018385 RMS 0.000240349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000521 at pt 15 Maximum DWI gradient std dev = 0.144247361 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27515 NET REACTION COORDINATE UP TO THIS POINT = 14.60141 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.812209 -1.425704 0.598414 2 6 0 1.019307 -0.731538 1.397716 3 6 0 1.166674 0.729991 1.526295 4 6 0 1.920341 1.415161 0.682390 5 6 0 -1.018867 0.672032 -1.629218 6 6 0 -1.642155 1.145077 -0.353920 7 8 0 -1.980277 -0.002149 0.356896 8 6 0 -1.626364 -1.136455 -0.364587 9 6 0 -1.005813 -0.643422 -1.633753 10 6 0 2.946041 -0.754782 -0.156567 11 6 0 2.643259 0.731065 -0.464854 12 1 0 1.714549 -2.491741 0.516741 13 1 0 0.251824 -1.213830 1.970673 14 1 0 0.629787 1.223143 2.312859 15 1 0 2.005601 2.482193 0.762039 16 1 0 -0.661195 1.349497 -2.368601 17 8 0 -1.856880 2.243415 0.039085 18 8 0 -1.826672 -2.241396 0.019078 19 1 0 -0.634109 -1.309142 -2.376770 20 1 0 3.150026 -1.283904 -1.080503 21 1 0 3.844096 -0.819704 0.455020 22 1 0 2.022825 0.798150 -1.355927 23 1 0 3.569100 1.250433 -0.682913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322666 0.000000 3 C 2.434071 1.474557 0.000000 4 C 2.844162 2.435543 1.322742 0.000000 5 C 4.168673 3.909794 3.838908 3.812442 0.000000 6 C 4.410044 3.697741 3.405441 3.719981 1.496210 7 O 4.058052 3.257732 3.436106 4.162876 2.307267 8 C 3.582572 3.204566 3.854883 4.492886 2.288880 9 C 3.679101 3.646736 4.073311 4.262002 1.315527 10 C 1.518456 2.475609 2.864039 2.542550 4.463742 11 C 2.544177 2.871515 2.478907 1.518804 3.843227 12 H 1.073612 2.087533 3.420369 3.915823 4.699592 13 H 2.088729 1.072341 2.193824 3.369750 4.257975 14 H 3.369545 2.193169 1.072441 2.088260 4.308335 15 H 3.916099 3.421247 2.087606 1.073393 4.259366 16 H 4.756327 4.619517 4.346851 3.997148 1.064695 17 O 5.218955 4.355304 3.693795 3.920108 2.440235 18 O 3.773915 3.504270 4.478947 5.277357 3.443471 19 H 3.853541 4.161028 4.757605 4.827577 2.152191 20 H 2.151424 3.314611 3.845108 3.450343 4.637504 21 H 2.125174 2.979243 3.273802 2.957559 5.497066 22 H 2.968053 3.305987 3.007465 2.132122 3.056547 23 H 3.448213 3.841702 3.305013 2.146996 4.720114 6 7 8 9 10 6 C 0.000000 7 O 1.391299 0.000000 8 C 2.281611 1.390122 0.000000 9 C 2.289461 2.307269 1.496312 0.000000 10 C 4.969904 5.009861 4.593020 4.220382 0.000000 11 C 4.306795 4.752890 4.661263 4.070782 1.547403 12 H 5.025132 4.458178 3.711501 3.929539 2.233146 13 H 3.815145 3.009106 2.997836 3.859910 3.463334 14 H 3.504215 3.484188 4.222160 4.662081 3.921133 15 H 4.042199 4.714162 5.249293 4.957611 3.493748 16 H 2.250113 3.315910 3.335803 2.151857 4.725805 17 O 1.186131 2.271297 3.411687 3.443331 5.665290 18 O 3.411946 2.269789 1.186683 2.441144 5.001965 19 H 3.336356 3.315619 2.250172 1.064623 4.249010 20 H 5.421519 5.479874 4.831996 4.241144 1.084083 21 H 5.883341 5.882291 5.540580 5.283528 1.088466 22 H 3.815292 4.427083 4.247592 3.365704 2.168499 23 H 5.222692 5.783230 5.726379 5.041885 2.164747 11 12 13 14 15 11 C 0.000000 12 H 3.494639 0.000000 13 H 3.928533 2.426219 0.000000 14 H 3.465819 4.266510 2.489736 0.000000 15 H 2.231216 4.988477 4.265808 2.425513 0.000000 16 H 3.863435 5.359521 5.121870 4.857846 4.265644 17 O 4.774140 5.950206 4.486670 3.520584 3.936806 18 O 5.389805 3.584771 3.030637 4.826868 6.127855 19 H 4.308017 3.909877 4.437818 5.477456 5.585196 20 H 2.167010 2.463870 4.208820 4.914447 4.346050 21 H 2.166347 2.708226 3.918796 4.237520 3.791682 22 H 1.087865 3.798066 4.272093 3.947299 2.705934 23 H 1.083731 4.345387 4.911052 4.197018 2.459603 16 17 18 19 20 16 H 0.000000 17 O 2.832968 0.000000 18 O 4.466974 4.484957 0.000000 19 H 2.658790 4.466787 2.833971 0.000000 20 H 4.808264 6.226119 5.185884 4.000078 0.000000 21 H 5.742466 6.485124 5.862496 5.320987 1.747868 22 H 2.921208 4.368862 5.093928 3.541483 2.383567 23 H 4.554860 5.563142 6.465293 5.204569 2.599338 21 22 23 21 H 0.000000 22 H 3.035459 0.000000 23 H 2.378231 1.745987 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): 1.1424858 0.6571651 0.5447437 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 770.9829415575 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= 3.60D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000066 -0.000050 0.000183 Rot= 1.000000 0.000083 0.000037 -0.000012 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) = -605.650205567 A.U. after 11 cycles NFock= 11 Conv=0.88D-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= 1.27D-01 7.64D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.14D-02 5.47D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.81D-04 3.67D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.81D-06 3.49D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.90D-08 2.55D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.86D-10 1.90D-06. 54 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-12 1.98D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.56D-15 9.42D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 463 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 0.000339180 -0.000033236 0.000115966 2 6 0.000049079 0.000008048 -0.000160716 3 6 0.000284233 -0.000033078 0.000044102 4 6 0.000308622 -0.000065161 -0.000035442 5 6 -0.000586334 0.000113544 -0.000224032 6 6 -0.000238446 0.000043938 -0.000031344 7 8 -0.000008574 -0.000000446 0.000003838 8 6 -0.000150963 0.000028725 -0.000118157 9 6 -0.000542229 0.000101636 -0.000275918 10 6 0.000831676 0.000011009 0.000628303 11 6 0.000068161 -0.000253051 -0.000245661 12 1 0.000024477 0.000009233 -0.000008908 13 1 0.000015593 0.000029861 -0.000072908 14 1 0.000047644 -0.000010971 0.000003451 15 1 0.000047416 -0.000022895 0.000001201 16 1 -0.000072845 0.000007039 -0.000016940 17 8 -0.000191246 0.000012783 0.000103527 18 8 0.000064010 0.000038907 -0.000108777 19 1 -0.000064787 0.000016493 -0.000027481 20 1 0.000089573 0.000105020 0.000311333 21 1 -0.000225739 0.000102768 -0.000044570 22 1 0.000086100 -0.000118057 0.000201744 23 1 -0.000174601 -0.000092107 -0.000042612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000831676 RMS 0.000201923 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000395 at pt 11 Maximum DWI gradient std dev = 0.142194773 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27470 NET REACTION COORDINATE UP TO THIS POINT = 14.87611 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.820553 -1.426630 0.602196 2 6 0 1.021579 -0.731422 1.394781 3 6 0 1.172870 0.729623 1.526141 4 6 0 1.927321 1.413513 0.681666 5 6 0 -1.033548 0.674807 -1.634910 6 6 0 -1.648152 1.146043 -0.354621 7 8 0 -1.980497 -0.002184 0.357277 8 6 0 -1.630154 -1.135447 -0.367565 9 6 0 -1.019419 -0.640656 -1.640842 10 6 0 2.961204 -0.753704 -0.140851 11 6 0 2.645225 0.724704 -0.466099 12 1 0 1.721956 -2.492332 0.518162 13 1 0 0.247707 -1.212020 1.960450 14 1 0 0.638525 1.222914 2.314327 15 1 0 2.016428 2.480134 0.761723 16 1 0 -0.681783 1.353302 -2.376207 17 8 0 -1.860608 2.243807 0.041155 18 8 0 -1.825626 -2.240929 0.017018 19 1 0 -0.652515 -1.305308 -2.387214 20 1 0 3.185221 -1.289090 -1.056261 21 1 0 3.849607 -0.802055 0.486031 22 1 0 2.015107 0.774579 -1.351451 23 1 0 3.564442 1.248959 -0.699078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322825 0.000000 3 C 2.433638 1.474719 0.000000 4 C 2.843260 2.435086 1.322890 0.000000 5 C 4.191250 3.921741 3.855324 3.831313 0.000000 6 C 4.423355 3.703073 3.415968 3.732216 1.496310 7 O 4.066573 3.258936 3.441730 4.168989 2.307345 8 C 3.596192 3.209483 3.862842 4.500412 2.288913 9 C 3.703298 3.659087 4.088224 4.277491 1.315552 10 C 1.518563 2.474027 2.859591 2.538165 4.497877 11 C 2.539602 2.866950 2.477271 1.518950 3.860308 12 H 1.073547 2.088012 3.420309 3.914656 4.717975 13 H 2.089200 1.072303 2.194203 3.368948 4.257740 14 H 3.368778 2.193563 1.072426 2.088756 4.323508 15 H 3.914923 3.421195 2.088112 1.073327 4.278482 16 H 4.781275 4.633343 4.365436 4.020154 1.064714 17 O 5.228559 4.357900 3.701341 3.930400 2.440284 18 O 3.781552 3.504770 4.482477 5.280276 3.443512 19 H 3.881670 4.175575 4.773607 4.844127 2.152209 20 H 2.152142 3.316617 3.846239 3.450618 4.689322 21 H 2.126182 2.971289 3.254656 2.939761 5.524917 22 H 2.949561 3.285868 2.998653 2.132958 3.063429 23 H 3.448659 3.843477 3.307708 2.147953 4.727256 6 7 8 9 10 6 C 0.000000 7 O 1.391287 0.000000 8 C 2.281598 1.390116 0.000000 9 C 2.289534 2.307336 1.496346 0.000000 10 C 4.990081 5.023279 4.612775 4.255362 0.000000 11 C 4.315442 4.754327 4.663553 4.083361 1.546389 12 H 5.035589 4.464850 3.723209 3.950334 2.234471 13 H 3.809764 2.999794 2.991969 3.860229 3.462453 14 H 3.515407 3.491445 4.230994 4.676006 3.915323 15 H 4.056497 4.722382 5.257877 4.972727 3.487829 16 H 2.250252 3.316013 3.335854 2.151889 4.765254 17 O 1.186112 2.271296 3.411674 3.443376 5.680499 18 O 3.411919 2.269744 1.186678 2.441177 5.015028 19 H 3.336443 3.315705 2.250247 1.064637 4.290616 20 H 5.457442 5.508073 4.866800 4.294321 1.083881 21 H 5.892973 5.886127 5.555857 5.315736 1.088383 22 H 3.814593 4.414518 4.231330 3.360800 2.167095 23 H 5.224977 5.781661 5.725305 5.046716 2.164758 11 12 13 14 15 11 C 0.000000 12 H 3.488627 0.000000 13 H 3.922643 2.427510 0.000000 14 H 3.464942 4.266507 2.491359 0.000000 15 H 2.232592 4.987129 4.265832 2.426890 0.000000 16 H 3.887496 5.379984 5.123614 4.874559 4.289137 17 O 4.781998 5.957627 4.480115 3.529193 3.950503 18 O 5.386732 3.591613 3.022299 4.831964 6.132242 19 H 4.322814 3.935524 4.440866 5.492102 5.600771 20 H 2.166853 2.463279 4.211350 4.914945 4.344905 21 H 2.165197 2.717530 3.913523 4.213574 3.769525 22 H 1.087835 3.775460 4.247230 3.941308 2.715590 23 H 1.083552 4.344386 4.912254 4.200271 2.458878 16 17 18 19 20 16 H 0.000000 17 O 2.833067 0.000000 18 O 4.467035 4.484938 0.000000 19 H 2.658794 4.466843 2.834062 0.000000 20 H 4.866026 6.256682 5.212151 4.062010 0.000000 21 H 5.776803 6.487044 5.873551 5.364504 1.748506 22 H 2.942492 4.372545 5.071215 3.537646 2.390614 23 H 4.566626 5.564965 6.461033 5.211220 2.590962 21 22 23 21 H 0.000000 22 H 3.037681 0.000000 23 H 2.385888 1.746731 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): 1.1433466 0.6536042 0.5423901 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 770.3780298105 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= 3.62D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000120 -0.000059 0.000167 Rot= 1.000000 0.000086 0.000036 -0.000008 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) = -605.650334892 A.U. after 11 cycles NFock= 11 Conv=0.83D-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= 1.27D-01 7.63D-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 5.50D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.81D-04 3.72D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.82D-06 3.50D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.91D-08 2.58D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.86D-10 1.91D-06. 54 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-12 1.98D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.57D-15 9.47D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 464 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 0.000333971 -0.000031833 0.000188635 2 6 0.000115226 -0.000013912 -0.000084045 3 6 0.000188126 -0.000011782 -0.000023647 4 6 0.000224099 -0.000059925 -0.000055613 5 6 -0.000551440 0.000112322 -0.000201679 6 6 -0.000223366 0.000043822 -0.000026147 7 8 0.000003570 -0.000000352 -0.000001121 8 6 -0.000141543 0.000023824 -0.000112233 9 6 -0.000512495 0.000096741 -0.000255076 10 6 0.000649058 -0.000014854 0.000491604 11 6 0.000173193 -0.000215672 -0.000104012 12 1 0.000029260 -0.000001078 0.000008882 13 1 0.000018184 0.000016887 -0.000046458 14 1 0.000021787 -0.000000645 -0.000002580 15 1 0.000028939 -0.000011146 -0.000006142 16 1 -0.000070539 0.000004606 -0.000011054 17 8 -0.000186146 0.000008406 0.000098990 18 8 0.000052512 0.000041744 -0.000118385 19 1 -0.000063475 0.000018175 -0.000021762 20 1 0.000062290 0.000068120 0.000210785 21 1 -0.000136705 0.000061867 -0.000028809 22 1 0.000069807 -0.000077359 0.000120864 23 1 -0.000084312 -0.000057956 -0.000020995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649058 RMS 0.000169533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000197 at pt 9 Maximum DWI gradient std dev = 0.115541752 at pt 92 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27454 NET REACTION COORDINATE UP TO THIS POINT = 15.15064 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.830514 -1.427946 0.608010 2 6 0 1.025329 -0.731543 1.393393 3 6 0 1.177514 0.729565 1.524529 4 6 0 1.933398 1.411927 0.679964 5 6 0 -1.049540 0.677959 -1.640903 6 6 0 -1.654704 1.147117 -0.355244 7 8 0 -1.980576 -0.002237 0.357774 8 6 0 -1.634279 -1.134326 -0.370851 9 6 0 -1.034281 -0.637512 -1.648488 10 6 0 2.976033 -0.753758 -0.126486 11 6 0 2.650567 0.718749 -0.465764 12 1 0 1.732624 -2.493675 0.524034 13 1 0 0.246691 -1.210862 1.953524 14 1 0 0.642968 1.223687 2.312054 15 1 0 2.024032 2.478476 0.758752 16 1 0 -0.704264 1.357635 -2.384189 17 8 0 -1.864859 2.244224 0.043530 18 8 0 -1.824684 -2.240418 0.014473 19 1 0 -0.672722 -1.300937 -2.398568 20 1 0 3.214878 -1.294342 -1.034885 21 1 0 3.856993 -0.789366 0.511514 22 1 0 2.015486 0.755166 -1.348251 23 1 0 3.565194 1.246568 -0.708001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322924 0.000000 3 C 2.433366 1.474853 0.000000 4 C 2.842647 2.434755 1.322977 0.000000 5 C 4.217483 3.936842 3.870710 3.850071 0.000000 6 C 4.439094 3.710751 3.424815 3.743829 1.496413 7 O 4.076724 3.261880 3.445343 4.174070 2.307424 8 C 3.612364 3.216878 3.869462 4.507320 2.288959 9 C 3.731437 3.674762 4.102314 4.292902 1.315582 10 C 1.518626 2.473008 2.856705 2.535279 4.533046 11 C 2.536489 2.863775 2.476140 1.519053 3.882449 12 H 1.073505 2.088340 3.420295 3.913867 4.742010 13 H 2.089505 1.072274 2.194476 3.368376 4.262366 14 H 3.368263 2.193870 1.072424 2.089106 4.334544 15 H 3.914116 3.421168 2.088467 1.073288 4.295003 16 H 4.810179 4.650407 4.383337 4.043420 1.064730 17 O 5.240157 4.362396 3.707234 3.940116 2.440336 18 O 3.791157 3.507235 4.484893 5.282583 3.443552 19 H 3.914312 4.193633 4.789259 4.860952 2.152226 20 H 2.152538 3.317741 3.846772 3.450622 4.737351 21 H 2.126902 2.966374 3.242369 2.928188 5.555179 22 H 2.937201 3.272205 2.992611 2.133479 3.079934 23 H 3.448771 3.844437 3.309456 2.148616 4.742298 6 7 8 9 10 6 C 0.000000 7 O 1.391259 0.000000 8 C 2.281588 1.390123 0.000000 9 C 2.289608 2.307409 1.496389 0.000000 10 C 5.010926 5.036593 4.632442 4.290993 0.000000 11 C 4.327941 4.758732 4.669347 4.100779 1.545740 12 H 5.049999 4.474681 3.739610 3.977557 2.235297 13 H 3.808645 2.994647 2.991091 3.865762 3.461892 14 H 3.521313 3.493578 4.236043 4.686484 3.911517 15 H 4.067752 4.727749 5.264179 4.985726 3.483861 16 H 2.250394 3.316110 3.335916 2.151925 4.806224 17 O 1.186098 2.271283 3.411668 3.443426 5.696580 18 O 3.411888 2.269717 1.186663 2.441206 5.027614 19 H 3.336529 3.315799 2.250331 1.064649 4.333033 20 H 5.489578 5.531888 4.897027 4.343189 1.083729 21 H 5.905933 5.892404 5.572399 5.349134 1.088303 22 H 3.822301 4.410521 4.224486 3.366122 2.166151 23 H 5.232749 5.783681 5.728599 5.058601 2.164849 11 12 13 14 15 11 C 0.000000 12 H 3.484535 0.000000 13 H 3.918542 2.428385 0.000000 14 H 3.464346 4.266516 2.492510 0.000000 15 H 2.233523 4.986211 4.265868 2.427875 0.000000 16 H 3.917069 5.406365 5.130034 4.887503 4.310216 17 O 4.793279 5.968288 4.477090 3.532265 3.961046 18 O 5.386573 3.602531 3.018360 4.834068 6.134698 19 H 4.342708 3.968617 4.449061 5.504065 5.614723 20 H 2.166767 2.462865 4.212802 4.914998 4.343893 21 H 2.164474 2.723558 3.910413 4.198129 3.754952 22 H 1.087859 3.760377 4.230322 3.937151 2.722009 23 H 1.083427 4.343459 4.912753 4.202460 2.458484 16 17 18 19 20 16 H 0.000000 17 O 2.833167 0.000000 18 O 4.467092 4.484916 0.000000 19 H 2.658798 4.466900 2.834151 0.000000 20 H 4.920700 6.283960 5.233870 4.119843 0.000000 21 H 5.813758 6.493170 5.885070 5.408198 1.748904 22 H 2.972067 4.383084 5.057415 3.543612 2.395250 23 H 4.588052 5.571857 6.460017 5.225680 2.585691 21 22 23 21 H 0.000000 22 H 3.038989 0.000000 23 H 2.391107 1.747281 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): 1.1439665 0.6496919 0.5397607 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 769.6582477320 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= 3.62D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000170 -0.000065 0.000144 Rot= 1.000000 0.000087 0.000035 -0.000003 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) = -605.650444057 A.U. after 11 cycles NFock= 11 Conv=0.79D-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= 1.27D-01 7.77D-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= 2.14D-02 5.52D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.81D-04 3.77D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.82D-06 3.51D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.91D-08 2.61D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.87D-10 1.92D-06. 53 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-12 1.98D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.59D-15 9.48D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 463 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 0.000309392 -0.000029217 0.000220949 2 6 0.000145390 -0.000025667 -0.000041118 3 6 0.000120147 0.000000790 -0.000067222 4 6 0.000165630 -0.000053111 -0.000070273 5 6 -0.000500946 0.000107520 -0.000172994 6 6 -0.000202775 0.000041681 -0.000019186 7 8 0.000012288 -0.000000956 -0.000004802 8 6 -0.000127791 0.000020410 -0.000103126 9 6 -0.000465524 0.000090959 -0.000225587 10 6 0.000508503 -0.000027159 0.000397996 11 6 0.000218396 -0.000183767 -0.000016364 12 1 0.000029535 -0.000004174 0.000019639 13 1 0.000015457 0.000007275 -0.000027444 14 1 0.000007422 0.000003069 -0.000009612 15 1 0.000016933 -0.000005450 -0.000011093 16 1 -0.000065760 0.000002590 -0.000005432 17 8 -0.000176614 0.000004587 0.000094693 18 8 0.000040456 0.000041299 -0.000122222 19 1 -0.000059320 0.000019040 -0.000015754 20 1 0.000049202 0.000036421 0.000133078 21 1 -0.000066625 0.000036298 -0.000006348 22 1 0.000050916 -0.000051536 0.000062621 23 1 -0.000024311 -0.000030904 -0.000010399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508503 RMS 0.000145936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 9 Maximum DWI gradient std dev = 0.076007771 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27500 NET REACTION COORDINATE UP TO THIS POINT = 15.42564 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.841328 -1.429507 0.615112 2 6 0 1.029880 -0.731816 1.392964 3 6 0 1.180829 0.729747 1.521693 4 6 0 1.938626 1.410404 0.677394 5 6 0 -1.065925 0.681362 -1.646767 6 6 0 -1.661462 1.148246 -0.355687 7 8 0 -1.980542 -0.002326 0.358370 8 6 0 -1.638499 -1.133143 -0.374257 9 6 0 -1.049492 -0.634113 -1.656189 10 6 0 2.990439 -0.754607 -0.113176 11 6 0 2.658094 0.713126 -0.464492 12 1 0 1.745258 -2.495519 0.532952 13 1 0 0.247620 -1.210161 1.948835 14 1 0 0.644112 1.225218 2.306903 15 1 0 2.029103 2.477128 0.753720 16 1 0 -0.727338 1.362329 -2.391963 17 8 0 -1.869433 2.244633 0.046172 18 8 0 -1.823893 -2.239896 0.011551 19 1 0 -0.693436 -1.296195 -2.410091 20 1 0 3.240591 -1.299727 -1.015701 21 1 0 3.865583 -0.780152 0.533192 22 1 0 2.021322 0.738736 -1.346244 23 1 0 3.569660 1.243646 -0.712023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322980 0.000000 3 C 2.433213 1.474965 0.000000 4 C 2.842260 2.434536 1.323023 0.000000 5 C 4.245467 3.953408 3.884505 3.867886 0.000000 6 C 4.456097 3.719642 3.431955 3.754546 1.496507 7 O 4.087720 3.265759 3.447248 4.178212 2.307494 8 C 3.629860 3.225583 3.874739 4.513471 2.289007 9 C 3.761423 3.691973 4.115018 4.307494 1.315612 10 C 1.518667 2.472401 2.854958 2.533492 4.568150 11 C 2.534468 2.861657 2.475382 1.519123 3.907313 12 H 1.073480 2.088549 3.420311 3.913373 4.769329 13 H 2.089698 1.072258 2.194670 3.368000 4.269850 14 H 3.367945 2.194102 1.072433 2.089344 4.341833 15 H 3.913600 3.421169 2.088705 1.073271 4.308863 16 H 4.840961 4.668933 4.399769 4.065788 1.064741 17 O 5.252880 4.367964 3.711622 3.949137 2.440385 18 O 3.801955 3.510930 4.486386 5.284371 3.443586 19 H 3.949007 4.213261 4.803773 4.877088 2.152242 20 H 2.152749 3.318348 3.847044 3.450578 4.782158 21 H 2.127435 2.963572 3.234939 2.921044 5.586413 22 H 2.929265 3.263241 2.988573 2.133796 3.102370 23 H 3.448792 3.844984 3.310603 2.149084 4.762200 6 7 8 9 10 6 C 0.000000 7 O 1.391224 0.000000 8 C 2.281580 1.390138 0.000000 9 C 2.289676 2.307478 1.496432 0.000000 10 C 5.031882 5.049647 4.651722 4.326251 0.000000 11 C 4.342779 4.765073 4.677346 4.120847 1.545353 12 H 5.066798 4.486433 3.758844 4.008465 2.235784 13 H 3.810184 2.992182 2.993349 3.874342 3.461571 14 H 3.522923 3.491770 4.238019 4.693773 3.909186 15 H 4.076393 4.730882 5.268557 4.996521 3.481347 16 H 2.250520 3.316193 3.335976 2.151959 4.847283 17 O 1.186089 2.271263 3.411666 3.443474 5.713071 18 O 3.411854 2.269701 1.186642 2.441228 5.039785 19 H 3.336607 3.315888 2.250411 1.064658 4.374936 20 H 5.518905 5.552616 4.923893 4.388402 1.083644 21 H 5.920900 5.900234 5.589543 5.382627 1.088265 22 H 3.835597 4.412460 4.224096 3.377970 2.165575 23 H 5.244113 5.788172 5.734818 5.074839 2.164978 11 12 13 14 15 11 C 0.000000 12 H 3.481891 0.000000 13 H 3.915810 2.428949 0.000000 14 H 3.463956 4.266534 2.493289 0.000000 15 H 2.234138 4.985631 4.265921 2.428550 0.000000 16 H 3.949400 5.436162 5.139142 4.896838 4.328518 17 O 4.806744 5.980969 4.476343 3.531009 3.969037 18 O 5.388429 3.616081 3.017381 4.833912 6.135691 19 H 4.365258 4.005884 4.460182 5.513311 5.626711 20 H 2.166728 2.462572 4.213594 4.914951 4.343176 21 H 2.164089 2.727317 3.908787 4.188727 3.745820 22 H 1.087943 3.750732 4.219214 3.934318 2.726153 23 H 1.083363 4.342782 4.912971 4.203937 2.458292 16 17 18 19 20 16 H 0.000000 17 O 2.833256 0.000000 18 O 4.467140 4.484894 0.000000 19 H 2.658803 4.466952 2.834229 0.000000 20 H 4.972434 6.308914 5.252443 4.173835 0.000000 21 H 5.851640 6.502070 5.896872 5.451042 1.749183 22 H 3.006249 4.398241 5.049905 3.555647 2.398167 23 H 4.615244 5.582165 6.461349 5.244827 2.582489 21 22 23 21 H 0.000000 22 H 3.039835 0.000000 23 H 2.394554 1.747718 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): 1.1444755 0.6456702 0.5370184 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 768.8882876354 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= 3.63D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000204 -0.000067 0.000124 Rot= 1.000000 0.000088 0.000035 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) = -605.650539447 A.U. after 11 cycles NFock= 11 Conv=0.76D-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= 1.26D-01 7.89D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.14D-02 5.54D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.81D-04 3.80D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.83D-06 3.53D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.92D-08 2.63D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.87D-10 1.92D-06. 53 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-12 1.97D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.60D-15 9.50D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 463 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 0.000278138 -0.000025997 0.000225152 2 6 0.000148228 -0.000029074 -0.000023983 3 6 0.000075771 0.000005878 -0.000090134 4 6 0.000126863 -0.000046317 -0.000082503 5 6 -0.000443703 0.000100649 -0.000143235 6 6 -0.000180374 0.000038322 -0.000011402 7 8 0.000015867 -0.000002010 -0.000006543 8 6 -0.000112627 0.000018421 -0.000092738 9 6 -0.000411308 0.000085333 -0.000193898 10 6 0.000417748 -0.000032018 0.000336667 11 6 0.000225057 -0.000158524 0.000019558 12 1 0.000027780 -0.000002158 0.000024210 13 1 0.000012670 0.000002631 -0.000017410 14 1 0.000002150 0.000001849 -0.000016835 15 1 0.000010373 -0.000005147 -0.000014437 16 1 -0.000059255 0.000001432 -0.000001216 17 8 -0.000163558 0.000001759 0.000091962 18 8 0.000030723 0.000038367 -0.000120631 19 1 -0.000053337 0.000018847 -0.000010998 20 1 0.000041466 0.000019820 0.000091530 21 1 -0.000031598 0.000023578 0.000005235 22 1 0.000041807 -0.000038129 0.000036347 23 1 0.000001118 -0.000017512 -0.000004698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443703 RMS 0.000128094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 8 Maximum DWI gradient std dev = 0.051380674 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27542 NET REACTION COORDINATE UP TO THIS POINT = 15.70106 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.852539 -1.431198 0.622949 2 6 0 1.034702 -0.732154 1.392914 3 6 0 1.183153 0.730088 1.517852 4 6 0 1.943175 1.408898 0.674026 5 6 0 -1.082197 0.684962 -1.652269 6 6 0 -1.668242 1.149406 -0.355880 7 8 0 -1.980463 -0.002464 0.359042 8 6 0 -1.642691 -1.131921 -0.377692 9 6 0 -1.064555 -0.630510 -1.663684 10 6 0 3.004602 -0.755896 -0.100344 11 6 0 2.666784 0.707606 -0.462840 12 1 0 1.758951 -2.497632 0.543693 13 1 0 0.249427 -1.209687 1.945209 14 1 0 0.643072 1.227244 2.299700 15 1 0 2.032489 2.475939 0.747112 16 1 0 -0.750269 1.367313 -2.399204 17 8 0 -1.874190 2.245018 0.049105 18 8 0 -1.823233 -2.239377 0.008332 19 1 0 -0.713938 -1.291153 -2.421398 20 1 0 3.264309 -1.305285 -0.997514 21 1 0 3.874738 -0.772704 0.553019 22 1 0 2.030233 0.723725 -1.345111 23 1 0 3.576149 1.240392 -0.713445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323014 0.000000 3 C 2.433123 1.475059 0.000000 4 C 2.842001 2.434384 1.323048 0.000000 5 C 4.274041 3.970216 3.896603 3.884406 0.000000 6 C 4.473647 3.728868 3.437608 3.764355 1.496590 7 O 4.099125 3.269947 3.447889 4.181637 2.307554 8 C 3.647942 3.234702 3.878861 4.518884 2.289053 9 C 3.791995 3.709448 4.126208 4.320939 1.315639 10 C 1.518695 2.472021 2.853836 2.532313 4.602876 11 C 2.533065 2.860144 2.474835 1.519172 3.933207 12 H 1.073462 2.088690 3.420337 3.913042 4.798258 13 H 2.089834 1.072252 2.194813 3.367740 4.278407 14 H 3.367731 2.194282 1.072444 2.089516 4.346111 15 H 3.913249 3.421184 2.088877 1.073264 4.320405 16 H 4.872338 4.687648 4.414465 4.086700 1.064749 17 O 5.266153 4.373903 3.714778 3.957511 2.440430 18 O 3.813425 3.515193 4.487174 5.285725 3.443615 19 H 3.984276 4.233107 4.816851 4.892052 2.152256 20 H 2.152870 3.318701 3.847209 3.450541 4.825133 21 H 2.127862 2.961904 3.230158 2.916328 5.617766 22 H 2.923787 3.256908 2.985656 2.134000 3.127791 23 H 3.448793 3.845339 3.311423 2.149436 4.784358 6 7 8 9 10 6 C 0.000000 7 O 1.391187 0.000000 8 C 2.281574 1.390158 0.000000 9 C 2.289736 2.307542 1.496472 0.000000 10 C 5.052815 5.062565 4.670723 4.360940 0.000000 11 C 4.358793 4.772483 4.686437 4.141917 1.545109 12 H 5.084857 4.499241 3.779588 4.041144 2.236085 13 H 3.812844 2.990940 2.997004 3.884084 3.461387 14 H 3.521411 3.487301 4.237783 4.698473 3.907668 15 H 4.083098 4.732533 5.271508 5.005362 3.479647 16 H 2.250629 3.316261 3.336030 2.151990 4.887927 17 O 1.186083 2.271240 3.411666 3.443518 5.729784 18 O 3.411821 2.269691 1.186621 2.441246 5.051784 19 H 3.336673 3.315969 2.250482 1.064665 4.416030 20 H 5.546824 5.571824 4.949029 4.431498 1.083601 21 H 5.936769 5.908830 5.606897 5.415774 1.088257 22 H 3.852077 4.417825 4.227257 3.393105 2.165206 23 H 5.257353 5.794036 5.742551 5.093070 2.165115 11 12 13 14 15 11 C 0.000000 12 H 3.480061 0.000000 13 H 3.913863 2.429344 0.000000 14 H 3.463677 4.266549 2.493842 0.000000 15 H 2.234573 4.985239 4.265980 2.429043 0.000000 16 H 3.982584 5.467598 5.149198 4.903133 4.344203 17 O 4.821428 5.994752 4.476599 3.526705 3.975258 18 O 5.391379 3.631164 3.017893 4.832234 6.135682 19 H 4.388652 4.045063 4.472355 5.520195 5.636781 20 H 2.166713 2.462339 4.214056 4.914896 4.342667 21 H 2.163895 2.729839 3.907944 4.182625 3.739684 22 H 1.088053 3.744105 4.211361 3.932225 2.729039 23 H 1.083331 4.342283 4.913084 4.205015 2.458188 16 17 18 19 20 16 H 0.000000 17 O 2.833333 0.000000 18 O 4.467179 4.484870 0.000000 19 H 2.658807 4.466998 2.834299 0.000000 20 H 5.022385 6.332790 5.269472 4.225410 0.000000 21 H 5.889481 6.512353 5.908866 5.492894 1.749405 22 H 3.042451 4.416185 5.045888 3.570518 2.400136 23 H 4.644974 5.594367 6.463983 5.265991 2.580390 21 22 23 21 H 0.000000 22 H 3.040460 0.000000 23 H 2.397006 1.748085 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): 1.1450065 0.6416763 0.5342602 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 768.1137338118 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= 3.63D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000225 -0.000068 0.000113 Rot= 1.000000 0.000092 0.000037 0.000001 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) = -605.650623706 A.U. after 11 cycles NFock= 11 Conv=0.77D-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= 1.26D-01 7.98D-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 5.56D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.81D-04 3.82D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.84D-06 3.54D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.92D-08 2.66D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.87D-10 1.92D-06. 53 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-12 1.97D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.59D-15 9.52D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 463 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 0.000245152 -0.000021498 0.000216701 2 6 0.000138684 -0.000029560 -0.000021203 3 6 0.000046228 0.000007423 -0.000101796 4 6 0.000098775 -0.000041095 -0.000092278 5 6 -0.000386205 0.000093229 -0.000115177 6 6 -0.000158358 0.000034790 -0.000003664 7 8 0.000015640 -0.000003267 -0.000007203 8 6 -0.000097842 0.000016802 -0.000082265 9 6 -0.000356850 0.000079977 -0.000163622 10 6 0.000357997 -0.000032307 0.000293899 11 6 0.000212787 -0.000140320 0.000027786 12 1 0.000025179 0.000000941 0.000025387 13 1 0.000010827 0.000000750 -0.000013022 14 1 0.000000774 -0.000000605 -0.000022231 15 1 0.000006771 -0.000006599 -0.000016557 16 1 -0.000052145 0.000000862 0.000001808 17 8 -0.000148286 -0.000000616 0.000090478 18 8 0.000023798 0.000034779 -0.000115976 19 1 -0.000046795 0.000018059 -0.000007416 20 1 0.000035402 0.000013816 0.000073043 21 1 -0.000019021 0.000017830 0.000007637 22 1 0.000038621 -0.000031322 0.000027490 23 1 0.000008868 -0.000012068 -0.000001819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386205 RMS 0.000112987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 7 Maximum DWI gradient std dev = 0.043569162 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27556 NET REACTION COORDINATE UP TO THIS POINT = 15.97662 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.863940 -1.432955 0.631251 2 6 0 1.039502 -0.732508 1.392895 3 6 0 1.184678 0.730542 1.513100 4 6 0 1.947136 1.407368 0.669853 5 6 0 -1.098114 0.688751 -1.657292 6 6 0 -1.674955 1.150589 -0.355773 7 8 0 -1.980400 -0.002665 0.359776 8 6 0 -1.646801 -1.130667 -0.381123 9 6 0 -1.079239 -0.626708 -1.670865 10 6 0 3.018679 -0.757408 -0.087578 11 6 0 2.676055 0.702006 -0.461138 12 1 0 1.773263 -2.499888 0.555618 13 1 0 0.251496 -1.209299 1.941925 14 1 0 0.640483 1.229619 2.290876 15 1 0 2.034675 2.474808 0.739132 16 1 0 -0.772687 1.372581 -2.405742 17 8 0 -1.879042 2.245368 0.052385 18 8 0 -1.822669 -2.238871 0.004848 19 1 0 -0.733881 -1.285813 -2.432332 20 1 0 3.287271 -1.311044 -0.979479 21 1 0 3.884073 -0.765931 0.572220 22 1 0 2.040856 0.709087 -1.344644 23 1 0 3.583646 1.236873 -0.713645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323037 0.000000 3 C 2.433059 1.475141 0.000000 4 C 2.841804 2.434268 1.323065 0.000000 5 C 4.302654 3.986605 3.906952 3.899430 0.000000 6 C 4.491403 3.737937 3.441893 3.773246 1.496661 7 O 4.110764 3.274113 3.447531 4.184481 2.307607 8 C 3.666276 3.243747 3.881940 4.523556 2.289094 9 C 3.822574 3.726511 4.135829 4.333056 1.315665 10 C 1.518717 2.471753 2.853020 2.531435 4.637172 11 C 2.531976 2.858947 2.474396 1.519210 3.959205 12 H 1.073447 2.088796 3.420363 3.912791 4.827960 13 H 2.089944 1.072249 2.194926 3.367537 4.287004 14 H 3.367567 2.194431 1.072456 2.089654 4.347791 15 H 3.912979 3.421206 2.089015 1.073262 4.329805 16 H 4.903688 4.705855 4.427281 4.105841 1.064755 17 O 5.279683 4.379795 3.716822 3.965242 2.440471 18 O 3.825306 3.519635 4.487357 5.286655 3.443640 19 H 4.019436 4.252457 4.828353 4.905571 2.152267 20 H 2.152947 3.318934 3.847326 3.450510 4.867259 21 H 2.128225 2.960778 3.226673 2.912814 5.648806 22 H 2.919556 3.251927 2.983321 2.134145 3.154567 23 H 3.448785 3.845601 3.312071 2.149721 4.807263 6 7 8 9 10 6 C 0.000000 7 O 1.391151 0.000000 8 C 2.281571 1.390183 0.000000 9 C 2.289789 2.307601 1.496508 0.000000 10 C 5.073715 5.075486 4.689584 4.395090 0.000000 11 C 4.375342 4.780485 4.695975 4.163070 1.544937 12 H 5.103610 4.512701 3.801196 4.074653 2.236291 13 H 3.815718 2.990071 3.001044 3.893908 3.461270 14 H 3.517421 3.480905 4.235823 4.700935 3.906551 15 H 4.088243 4.733140 5.273300 5.012380 3.478352 16 H 2.250720 3.316317 3.336077 2.152017 4.928001 17 O 1.186079 2.271214 3.411668 3.443558 5.746644 18 O 3.411789 2.269685 1.186599 2.441264 5.063786 19 H 3.336731 3.316043 2.250545 1.064670 4.456320 20 H 5.574257 5.590512 4.973493 4.473561 1.083578 21 H 5.952900 5.917749 5.624275 5.448420 1.088262 22 H 3.870406 4.425171 4.232244 3.409658 2.164939 23 H 5.271471 5.800629 5.750948 5.111918 2.165250 11 12 13 14 15 11 C 0.000000 12 H 3.478643 0.000000 13 H 3.912325 2.429659 0.000000 14 H 3.463454 4.266560 2.494273 0.000000 15 H 2.234915 4.984939 4.266038 2.429439 0.000000 16 H 4.015591 5.499776 5.159192 4.906700 4.357341 17 O 4.836794 6.009162 4.477083 3.520027 3.980131 18 O 5.394851 3.647219 3.019015 4.829437 6.134904 19 H 4.411881 4.085046 4.484523 5.524941 5.644941 20 H 2.166710 2.462132 4.214366 4.914842 4.342268 21 H 2.163788 2.731740 3.907465 4.178142 3.735039 22 H 1.088168 3.739001 4.205182 3.930522 2.731287 23 H 1.083312 4.341878 4.913149 4.205878 2.458120 16 17 18 19 20 16 H 0.000000 17 O 2.833402 0.000000 18 O 4.467212 4.484845 0.000000 19 H 2.658810 4.467040 2.834365 0.000000 20 H 5.071423 6.356382 5.285948 4.275639 0.000000 21 H 5.926795 6.523162 5.921011 5.533815 1.749597 22 H 3.079314 4.435927 5.043651 3.586343 2.401630 23 H 4.675387 5.607568 6.467246 5.287615 2.578835 21 22 23 21 H 0.000000 22 H 3.040970 0.000000 23 H 2.398944 1.748405 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): 1.1456411 0.6377768 0.5315352 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 767.3591362272 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= 3.63D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000238 -0.000067 0.000106 Rot= 1.000000 0.000097 0.000040 0.000002 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) = -605.650698094 A.U. after 11 cycles NFock= 11 Conv=0.80D-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= 1.26D-01 8.06D-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= 2.13D-02 5.57D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.80D-04 3.84D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.84D-06 3.56D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.92D-08 2.67D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.87D-10 1.93D-06. 53 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-12 1.96D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.58D-15 9.53D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 463 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 0.000212496 -0.000015930 0.000204511 2 6 0.000125821 -0.000029711 -0.000024522 3 6 0.000024813 0.000007582 -0.000108103 4 6 0.000076143 -0.000037342 -0.000099963 5 6 -0.000331674 0.000085928 -0.000089915 6 6 -0.000137574 0.000031506 0.000003526 7 8 0.000013514 -0.000004589 -0.000007284 8 6 -0.000084106 0.000015173 -0.000072336 9 6 -0.000305427 0.000074947 -0.000136185 10 6 0.000313476 -0.000029996 0.000260652 11 6 0.000192798 -0.000127060 0.000025196 12 1 0.000022267 0.000003843 0.000025204 13 1 0.000009571 -0.000000106 -0.000011167 14 1 0.000000735 -0.000003010 -0.000025945 15 1 0.000004516 -0.000008304 -0.000017939 16 1 -0.000045135 0.000000618 0.000003995 17 8 -0.000132059 -0.000002863 0.000089601 18 8 0.000018869 0.000031328 -0.000110068 19 1 -0.000040409 0.000017054 -0.000004650 20 1 0.000029952 0.000012859 0.000065066 21 1 -0.000016330 0.000015110 0.000005654 22 1 0.000037397 -0.000027359 0.000025276 23 1 0.000010344 -0.000009677 -0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331674 RMS 0.000099636 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 7 Maximum DWI gradient std dev = 0.044893917 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27559 NET REACTION COORDINATE UP TO THIS POINT = 16.25221 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.875443 -1.434749 0.639923 2 6 0 1.044136 -0.732854 1.392747 3 6 0 1.185460 0.731089 1.507442 4 6 0 1.950507 1.405790 0.664814 5 6 0 -1.113519 0.692741 -1.661764 6 6 0 -1.681544 1.151792 -0.355321 7 8 0 -1.980392 -0.002940 0.360564 8 6 0 -1.650796 -1.129384 -0.384537 9 6 0 -1.093404 -0.622696 -1.677676 10 6 0 3.032732 -0.759035 -0.074671 11 6 0 2.685607 0.696220 -0.459567 12 1 0 1.788015 -2.502229 0.568490 13 1 0 0.253539 -1.208934 1.938658 14 1 0 0.636595 1.232288 2.280575 15 1 0 2.035824 2.473680 0.729790 16 1 0 -0.794359 1.378152 -2.411469 17 8 0 -1.883921 2.245674 0.056075 18 8 0 -1.822179 -2.238383 0.001102 19 1 0 -0.753063 -1.280154 -2.442823 20 1 0 3.310050 -1.317018 -0.961158 21 1 0 3.893386 -0.759283 0.591369 22 1 0 2.052540 0.694280 -1.344765 23 1 0 3.591644 1.233107 -0.713302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323054 0.000000 3 C 2.433006 1.475214 0.000000 4 C 2.841639 2.434172 1.323079 0.000000 5 C 4.331035 4.002228 3.915436 3.912756 0.000000 6 C 4.509197 3.746593 3.444791 3.781135 1.496721 7 O 4.122570 3.278101 3.446266 4.186772 2.307651 8 C 3.684716 3.252481 3.883979 4.527431 2.289130 9 C 3.852888 3.742821 4.143782 4.343663 1.315687 10 C 1.518734 2.471542 2.852361 2.530715 4.670965 11 C 2.531062 2.857927 2.474021 1.519241 3.984802 12 H 1.073434 2.088886 3.420387 3.912581 4.858061 13 H 2.090042 1.072247 2.195020 3.367367 4.295142 14 H 3.367427 2.194563 1.072468 2.089773 4.346958 15 H 3.912750 3.421230 2.089135 1.073262 4.337008 16 H 4.934698 4.723184 4.438044 4.122933 1.064758 17 O 5.293317 4.385412 3.717733 3.972255 2.440510 18 O 3.837489 3.524068 4.486949 5.287123 3.443662 19 H 4.054167 4.270956 4.838137 4.917418 2.152277 20 H 2.153002 3.319109 3.847415 3.450481 4.908965 21 H 2.128546 2.959922 3.223858 2.909933 5.679267 22 H 2.916010 3.247701 2.981319 2.134260 3.181889 23 H 3.448771 3.845809 3.312619 2.149966 4.830128 6 7 8 9 10 6 C 0.000000 7 O 1.391118 0.000000 8 C 2.281571 1.390211 0.000000 9 C 2.289835 2.307655 1.496538 0.000000 10 C 5.094549 5.088470 4.708356 4.428681 0.000000 11 C 4.392086 4.788840 4.705619 4.183808 1.544801 12 H 5.122805 4.526651 3.823400 4.108586 2.236448 13 H 3.818365 2.989188 3.005005 3.903306 3.461188 14 H 3.511153 3.472874 4.232314 4.701235 3.905640 15 H 4.091904 4.732861 5.273990 5.017520 3.477274 16 H 2.250796 3.316362 3.336116 2.152039 4.967376 17 O 1.186077 2.271186 3.411672 3.443597 5.763580 18 O 3.411760 2.269681 1.186578 2.441281 5.075862 19 H 3.336781 3.316111 2.250599 1.064675 4.495771 20 H 5.601613 5.609147 4.997768 4.515073 1.083563 21 H 5.968943 5.926770 5.641572 5.480447 1.088271 22 H 3.889949 4.433826 4.238218 3.426692 2.164726 23 H 5.285951 5.807633 5.759569 5.130663 2.165379 11 12 13 14 15 11 C 0.000000 12 H 3.477448 0.000000 13 H 3.911016 2.429936 0.000000 14 H 3.463263 4.266569 2.494634 0.000000 15 H 2.235207 4.984686 4.266093 2.429780 0.000000 16 H 4.047853 5.532284 5.168627 4.907564 4.367795 17 O 4.852554 6.023974 4.477406 3.511176 3.983753 18 O 5.398541 3.664020 3.020346 4.825673 6.133409 19 H 4.434390 4.125355 4.496187 5.527568 5.651074 20 H 2.166714 2.461938 4.214602 4.914789 4.341929 21 H 2.163720 2.733308 3.907156 4.174501 3.731185 22 H 1.088279 3.734727 4.199939 3.929051 2.733189 23 H 1.083298 4.341521 4.913187 4.206616 2.458071 16 17 18 19 20 16 H 0.000000 17 O 2.833464 0.000000 18 O 4.467241 4.484819 0.000000 19 H 2.658812 4.467079 2.834428 0.000000 20 H 5.119913 6.380037 5.302323 4.324994 0.000000 21 H 5.963272 6.534033 5.933282 5.573789 1.749769 22 H 3.116147 4.457007 5.042352 3.602157 2.402873 23 H 4.705511 5.621304 6.470788 5.308881 2.577570 21 22 23 21 H 0.000000 22 H 3.041410 0.000000 23 H 2.400590 1.748691 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): 1.1464197 0.6340106 0.5288734 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 766.6379087990 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= 3.64D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000247 -0.000066 0.000100 Rot= 1.000000 0.000104 0.000044 0.000003 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) = -605.650763597 A.U. after 11 cycles NFock= 11 Conv=0.84D-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= 1.26D-01 8.13D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.13D-02 5.59D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.80D-04 3.85D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.84D-06 3.58D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.93D-08 2.69D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.87D-10 1.93D-06. 52 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-12 1.95D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.57D-15 9.55D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 462 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 0.000181191 -0.000009782 0.000192300 2 6 0.000113436 -0.000030119 -0.000029600 3 6 0.000007982 0.000007068 -0.000111467 4 6 0.000056828 -0.000034477 -0.000106092 5 6 -0.000281408 0.000078916 -0.000067789 6 6 -0.000118285 0.000028519 0.000009942 7 8 0.000010826 -0.000005916 -0.000006903 8 6 -0.000071606 0.000013573 -0.000063239 9 6 -0.000258286 0.000070302 -0.000112010 10 6 0.000276610 -0.000026453 0.000232304 11 6 0.000170345 -0.000116547 0.000019120 12 1 0.000019316 0.000006657 0.000024630 13 1 0.000008628 -0.000000638 -0.000010236 14 1 0.000001301 -0.000005367 -0.000028783 15 1 0.000002904 -0.000010142 -0.000018966 16 1 -0.000038536 0.000000570 0.000005544 17 8 -0.000115764 -0.000005059 0.000088864 18 8 0.000015053 0.000028120 -0.000103843 19 1 -0.000034467 0.000015996 -0.000002493 20 1 0.000024794 0.000014089 0.000061476 21 1 -0.000017490 0.000013609 0.000001833 22 1 0.000036838 -0.000024567 0.000025624 23 1 0.000009790 -0.000008351 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281408 RMS 0.000087810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.051102928 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27558 NET REACTION COORDINATE UP TO THIS POINT = 16.52779 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.886994 -1.436558 0.648954 2 6 0 1.048526 -0.733177 1.392416 3 6 0 1.185483 0.731725 1.500845 4 6 0 1.953233 1.404148 0.658834 5 6 0 -1.128277 0.696944 -1.665625 6 6 0 -1.687948 1.153011 -0.354483 7 8 0 -1.980456 -0.003303 0.361410 8 6 0 -1.654648 -1.128075 -0.387933 9 6 0 -1.106931 -0.618460 -1.684081 10 6 0 3.046753 -0.760720 -0.061539 11 6 0 2.695265 0.690194 -0.458231 12 1 0 1.803134 -2.504619 0.582270 13 1 0 0.255435 -1.208563 1.935301 14 1 0 0.631473 1.235234 2.268807 15 1 0 2.035932 2.472528 0.719005 16 1 0 -0.815086 1.384047 -2.416299 17 8 0 -1.888767 2.245926 0.060233 18 8 0 -1.821757 -2.237921 -0.002918 19 1 0 -0.771321 -1.274153 -2.452829 20 1 0 3.332840 -1.323210 -0.942359 21 1 0 3.902564 -0.752492 0.610681 22 1 0 2.064968 0.679038 -1.345463 23 1 0 3.599872 1.229099 -0.712743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323068 0.000000 3 C 2.432958 1.475280 0.000000 4 C 2.841495 2.434090 1.323092 0.000000 5 C 4.359010 4.016881 3.921891 3.924149 0.000000 6 C 4.526915 3.754684 3.446205 3.787885 1.496770 7 O 4.134498 3.281832 3.444089 4.188471 2.307688 8 C 3.703178 3.260788 3.884930 4.530417 2.289160 9 C 3.882773 3.758190 4.149930 4.352562 1.315707 10 C 1.518749 2.471367 2.851799 2.530094 4.704121 11 C 2.530264 2.857031 2.473690 1.519268 4.009654 12 H 1.073421 2.088965 3.420408 3.912397 4.888375 13 H 2.090133 1.072246 2.195100 3.367217 4.302591 14 H 3.367303 2.194684 1.072481 2.089879 4.343528 15 H 3.912550 3.421257 2.089242 1.073264 4.341818 16 H 4.965161 4.739409 4.446551 4.137685 1.064759 17 O 5.306944 4.390610 3.717416 3.978426 2.440548 18 O 3.849929 3.528419 4.485933 5.287072 3.443681 19 H 4.088285 4.288405 4.846047 4.927366 2.152286 20 H 2.153043 3.319247 3.847485 3.450452 4.950323 21 H 2.128833 2.959225 3.221462 2.907457 5.708922 22 H 2.912923 3.243993 2.979553 2.134356 3.209305 23 H 3.448753 3.845983 3.313099 2.150183 4.852480 6 7 8 9 10 6 C 0.000000 7 O 1.391088 0.000000 8 C 2.281574 1.390243 0.000000 9 C 2.289874 2.307704 1.496563 0.000000 10 C 5.115229 5.101509 4.727013 4.461610 0.000000 11 C 4.408800 4.797407 4.715166 4.203806 1.544688 12 H 5.142316 4.541025 3.846092 4.142755 2.236573 13 H 3.820586 2.988142 3.008706 3.912057 3.461126 14 H 3.502588 3.463281 4.227274 4.699315 3.904859 15 H 4.093994 4.731701 5.273522 5.020620 3.476335 16 H 2.250856 3.316398 3.336149 2.152058 5.005868 17 O 1.186078 2.271155 3.411677 3.443633 5.780493 18 O 3.411733 2.269677 1.186559 2.441299 5.088020 19 H 3.336823 3.316174 2.250644 1.064678 4.534266 20 H 5.628994 5.627884 5.022001 4.556137 1.083552 21 H 5.984672 5.935768 5.658700 5.511708 1.088283 22 H 3.910380 4.443474 4.244769 3.443705 2.164548 23 H 5.300488 5.814867 5.768166 5.148880 2.165499 11 12 13 14 15 11 C 0.000000 12 H 3.476402 0.000000 13 H 3.909866 2.430191 0.000000 14 H 3.463097 4.266579 2.494950 0.000000 15 H 2.235468 4.984464 4.266144 2.430080 0.000000 16 H 4.078974 5.564909 5.177265 4.905599 4.375298 17 O 4.868517 6.039067 4.477385 3.500130 3.986050 18 O 5.402283 3.681495 3.021754 4.820983 6.131172 19 H 4.455817 4.165776 4.507130 5.527993 5.654983 20 H 2.166721 2.461750 4.214795 4.914734 4.341628 21 H 2.163674 2.734659 3.906939 4.171388 3.727842 22 H 1.088384 3.731003 4.195339 3.927749 2.734863 23 H 1.083286 4.341195 4.913206 4.207264 2.458033 16 17 18 19 20 16 H 0.000000 17 O 2.833521 0.000000 18 O 4.467264 4.484792 0.000000 19 H 2.658812 4.467116 2.834489 0.000000 20 H 5.167884 6.403835 5.318751 4.373564 0.000000 21 H 5.998635 6.544694 5.945658 5.612702 1.749924 22 H 3.152528 4.479190 5.041598 3.617424 2.403953 23 H 4.734761 5.635299 6.474422 5.329306 2.576492 21 22 23 21 H 0.000000 22 H 3.041798 0.000000 23 H 2.402036 1.748951 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): 1.1473594 0.6304087 0.5262996 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 765.9590547941 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= 3.64D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000254 -0.000065 0.000094 Rot= 1.000000 0.000111 0.000048 0.000003 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) = -605.650821159 A.U. after 11 cycles NFock= 11 Conv=0.87D-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= 1.26D-01 8.19D-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 5.59D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.79D-04 3.86D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.84D-06 3.59D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.93D-08 2.70D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.88D-10 1.93D-06. 52 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-12 1.94D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.55D-15 9.56D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 462 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 0.000151652 -0.000003379 0.000181273 2 6 0.000102805 -0.000030731 -0.000034603 3 6 -0.000005705 0.000006047 -0.000112669 4 6 0.000040179 -0.000032091 -0.000110932 5 6 -0.000235881 0.000072200 -0.000048835 6 6 -0.000100577 0.000025781 0.000015483 7 8 0.000008260 -0.000007230 -0.000006124 8 6 -0.000060390 0.000012084 -0.000055085 9 6 -0.000215861 0.000066056 -0.000091135 10 6 0.000244382 -0.000022319 0.000206940 11 6 0.000147525 -0.000107552 0.000012246 12 1 0.000016439 0.000009665 0.000024026 13 1 0.000007840 -0.000001069 -0.000009555 14 1 0.000002331 -0.000007857 -0.000031255 15 1 0.000001685 -0.000012274 -0.000019821 16 1 -0.000032473 0.000000653 0.000006560 17 8 -0.000099899 -0.000007214 0.000087981 18 8 0.000011799 0.000025100 -0.000097707 19 1 -0.000029076 0.000014951 -0.000000835 20 1 0.000019876 0.000016286 0.000059755 21 1 -0.000020059 0.000012619 -0.000002707 22 1 0.000036616 -0.000022299 0.000027228 23 1 0.000008531 -0.000007428 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244382 RMS 0.000077439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 6 Maximum DWI gradient std dev = 0.060806280 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27556 NET REACTION COORDINATE UP TO THIS POINT = 16.80335 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.898547 -1.438361 0.658358 2 6 0 1.052628 -0.733466 1.391898 3 6 0 1.184714 0.732450 1.493279 4 6 0 1.955237 1.402434 0.651837 5 6 0 -1.142255 0.701369 -1.668826 6 6 0 -1.694101 1.154237 -0.353222 7 8 0 -1.980592 -0.003770 0.362315 8 6 0 -1.658327 -1.126744 -0.391311 9 6 0 -1.119708 -0.613991 -1.690053 10 6 0 3.060686 -0.762424 -0.048165 11 6 0 2.704890 0.683902 -0.457209 12 1 0 1.818573 -2.507027 0.596987 13 1 0 0.257136 -1.208170 1.931858 14 1 0 0.625126 1.238455 2.255555 15 1 0 2.034935 2.471334 0.706676 16 1 0 -0.834675 1.390284 -2.420159 17 8 0 -1.893511 2.246111 0.064910 18 8 0 -1.821411 -2.237494 -0.007234 19 1 0 -0.788507 -1.267790 -2.462321 20 1 0 3.355659 -1.329615 -0.923008 21 1 0 3.911518 -0.745410 0.630201 22 1 0 2.077927 0.663225 -1.346749 23 1 0 3.608135 1.224854 -0.712167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323078 0.000000 3 C 2.432914 1.475342 0.000000 4 C 2.841368 2.434021 1.323105 0.000000 5 C 4.386423 4.030421 3.926151 3.933373 0.000000 6 C 4.544445 3.762099 3.446019 3.793338 1.496809 7 O 4.146494 3.285258 3.440969 4.189509 2.307718 8 C 3.721594 3.268605 3.884735 4.532410 2.289186 9 C 3.912094 3.772497 4.154138 4.359553 1.315724 10 C 1.518760 2.471217 2.851310 2.529551 4.736449 11 C 2.529560 2.856237 2.473397 1.519293 4.033466 12 H 1.073410 2.089037 3.420428 3.912233 4.918762 13 H 2.090220 1.072245 2.195167 3.367084 4.309241 14 H 3.367192 2.194797 1.072495 2.089975 4.337380 15 H 3.912371 3.421285 2.089339 1.073269 4.343999 16 H 4.994897 4.754366 4.452603 4.149809 1.064759 17 O 5.320452 4.395282 3.715761 3.983608 2.440585 18 O 3.862604 3.532672 4.484294 5.286447 3.443698 19 H 4.121649 4.304682 4.851942 4.935201 2.152292 20 H 2.153072 3.319357 3.847539 3.450422 4.991230 21 H 2.129090 2.958644 3.219383 2.905294 5.737535 22 H 2.910205 3.240705 2.977983 2.134439 3.236474 23 H 3.448730 3.846130 3.313521 2.150376 4.873956 6 7 8 9 10 6 C 0.000000 7 O 1.391061 0.000000 8 C 2.281580 1.390279 0.000000 9 C 2.289908 2.307749 1.496582 0.000000 10 C 5.135626 5.114542 4.745479 4.493720 0.000000 11 C 4.425285 4.806064 4.724451 4.222792 1.544592 12 H 5.162038 4.555768 3.869206 4.177036 2.236673 13 H 3.822288 2.986884 3.012099 3.920074 3.461079 14 H 3.491651 3.452137 4.220690 4.695085 3.904177 15 H 4.094367 4.729608 5.271805 5.021485 3.475505 16 H 2.250902 3.316425 3.336174 2.152073 5.043247 17 O 1.186080 2.271123 3.411685 3.443668 5.797252 18 O 3.411709 2.269675 1.186540 2.441317 5.100233 19 H 3.336858 3.316231 2.250681 1.064681 4.571634 20 H 5.656347 5.646725 5.046179 4.596671 1.083543 21 H 5.999895 5.944641 5.675568 5.542028 1.088294 22 H 3.931461 4.453916 4.251641 3.460348 2.164396 23 H 5.314842 5.822191 5.776555 5.166247 2.165611 11 12 13 14 15 11 C 0.000000 12 H 3.475473 0.000000 13 H 3.908845 2.430430 0.000000 14 H 3.462952 4.266591 2.495230 0.000000 15 H 2.235705 4.984267 4.266191 2.430346 0.000000 16 H 4.108609 5.597493 5.184985 4.900651 4.379547 17 O 4.884505 6.054337 4.476922 3.486807 3.986888 18 O 5.405962 3.699624 3.023234 4.815390 6.128143 19 H 4.475868 4.206179 4.517270 5.526118 5.656449 20 H 2.166730 2.461568 4.214956 4.914678 4.341358 21 H 2.163641 2.735839 3.906784 4.168677 3.724896 22 H 1.088481 3.727717 4.191261 3.926592 2.736359 23 H 1.083276 4.340893 4.913213 4.207839 2.458004 16 17 18 19 20 16 H 0.000000 17 O 2.833574 0.000000 18 O 4.467284 4.484765 0.000000 19 H 2.658810 4.467151 2.834549 0.000000 20 H 5.215191 6.427720 5.335255 4.421247 0.000000 21 H 6.032597 6.554930 5.958113 5.650381 1.750066 22 H 3.188115 4.502292 5.041162 3.631772 2.404905 23 H 4.762685 5.649330 6.478021 5.348530 2.575560 21 22 23 21 H 0.000000 22 H 3.042144 0.000000 23 H 2.403317 1.749188 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): 1.1484650 0.6270005 0.5238382 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 765.3299806433 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= 3.64D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000257 -0.000062 0.000088 Rot= 1.000000 0.000119 0.000052 0.000003 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) = -605.650871696 A.U. after 11 cycles NFock= 11 Conv=0.91D-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= 1.26D-01 8.23D-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 5.60D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.79D-04 3.86D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.84D-06 3.60D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.93D-08 2.71D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.88D-10 1.93D-06. 52 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-12 1.93D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.52D-15 9.58D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 462 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 0.000124047 0.000003082 0.000171630 2 6 0.000094212 -0.000031342 -0.000038831 3 6 -0.000016729 0.000004559 -0.000111931 4 6 0.000026086 -0.000029967 -0.000114523 5 6 -0.000195274 0.000065755 -0.000032963 6 6 -0.000084502 0.000023247 0.000020097 7 8 0.000006091 -0.000008526 -0.000005062 8 6 -0.000050475 0.000010730 -0.000047902 9 6 -0.000178294 0.000062176 -0.000073447 10 6 0.000215677 -0.000017846 0.000183837 11 6 0.000125205 -0.000099554 0.000005507 12 1 0.000013677 0.000013029 0.000023486 13 1 0.000007116 -0.000001446 -0.000008868 14 1 0.000003779 -0.000010558 -0.000033524 15 1 0.000000785 -0.000014813 -0.000020555 16 1 -0.000027000 0.000000824 0.000007121 17 8 -0.000084725 -0.000009342 0.000086774 18 8 0.000008859 0.000022233 -0.000091832 19 1 -0.000024278 0.000013946 0.000000401 20 1 0.000015223 0.000018958 0.000058906 21 1 -0.000023097 0.000011871 -0.000007498 22 1 0.000036628 -0.000020305 0.000029641 23 1 0.000006990 -0.000006710 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215677 RMS 0.000068480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 6 Maximum DWI gradient std dev = 0.073766689 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27555 NET REACTION COORDINATE UP TO THIS POINT = 17.07890 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.910045 -1.440129 0.668153 2 6 0 1.056410 -0.733702 1.391219 3 6 0 1.183133 0.733266 1.484741 4 6 0 1.956451 1.400641 0.643769 5 6 0 -1.155325 0.706016 -1.671329 6 6 0 -1.699932 1.155461 -0.351509 7 8 0 -1.980794 -0.004357 0.363282 8 6 0 -1.661809 -1.125401 -0.394674 9 6 0 -1.131633 -0.609287 -1.695572 10 6 0 3.074451 -0.764109 -0.034568 11 6 0 2.714341 0.677331 -0.456568 12 1 0 1.834274 -2.509414 0.612684 13 1 0 0.258629 -1.207734 1.928384 14 1 0 0.617581 1.241948 2.240831 15 1 0 2.032773 2.470080 0.692721 16 1 0 -0.852945 1.396868 -2.422992 17 8 0 -1.898074 2.246213 0.070148 18 8 0 -1.821155 -2.237114 -0.011870 19 1 0 -0.804492 -1.261057 -2.471282 20 1 0 3.378438 -1.336210 -0.903096 21 1 0 3.920166 -0.737931 0.649893 22 1 0 2.091219 0.646761 -1.348627 23 1 0 3.616256 1.220382 -0.711738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323086 0.000000 3 C 2.432871 1.475398 0.000000 4 C 2.841254 2.433963 1.323119 0.000000 5 C 4.413117 4.042741 3.928091 3.940220 0.000000 6 C 4.561658 3.768747 3.444143 3.797344 1.496838 7 O 4.158487 3.288343 3.436886 4.189820 2.307741 8 C 3.739893 3.275905 3.883367 4.533328 2.289206 9 C 3.940723 3.785669 4.156318 4.364469 1.315739 10 C 1.518770 2.471090 2.850880 2.529073 4.767730 11 C 2.528938 2.855533 2.473137 1.519314 4.055956 12 H 1.073400 2.089101 3.420445 3.912087 4.949081 13 H 2.090302 1.072243 2.195224 3.366965 4.315047 14 H 3.367092 2.194903 1.072510 2.090063 4.328442 15 H 3.912212 3.421316 2.089427 1.073276 4.343342 16 H 5.023729 4.767932 4.456048 4.159056 1.064757 17 O 5.333713 4.399329 3.712670 3.987655 2.440621 18 O 3.875496 3.536847 4.482047 5.285209 3.443711 19 H 4.154134 4.319719 4.855728 4.940748 2.152297 20 H 2.153091 3.319445 3.847579 3.450391 5.031488 21 H 2.129319 2.958155 3.217568 2.903396 5.764864 22 H 2.907807 3.237787 2.976589 2.134512 3.263080 23 H 3.448706 3.846256 3.313894 2.150546 4.894218 6 7 8 9 10 6 C 0.000000 7 O 1.391038 0.000000 8 C 2.281589 1.390319 0.000000 9 C 2.289935 2.307789 1.496595 0.000000 10 C 5.155572 5.127475 4.763650 4.524825 0.000000 11 C 4.441334 4.814680 4.733325 4.240522 1.544511 12 H 5.181852 4.570804 3.892668 4.211310 2.236752 13 H 3.823422 2.985410 3.015204 3.927342 3.461045 14 H 3.478300 3.439479 4.212582 4.688506 3.903577 15 H 4.092887 4.726530 5.268762 5.019951 3.474770 16 H 2.250935 3.316444 3.336193 2.152084 5.079255 17 O 1.186085 2.271087 3.411695 3.443702 5.813692 18 O 3.411687 2.269675 1.186522 2.441334 5.112457 19 H 3.336886 3.316282 2.250710 1.064684 4.607681 20 H 5.683530 5.665590 5.070210 4.636505 1.083535 21 H 6.014419 5.953285 5.692074 5.571214 1.088305 22 H 3.952954 4.464961 4.258616 3.476320 2.164267 23 H 5.328774 5.829462 5.784566 5.182477 2.165714 11 12 13 14 15 11 C 0.000000 12 H 3.474645 0.000000 13 H 3.907939 2.430657 0.000000 14 H 3.462824 4.266605 2.495478 0.000000 15 H 2.235922 4.984091 4.266235 2.430580 0.000000 16 H 4.136434 5.629878 5.191726 4.892616 4.380277 17 O 4.900326 6.069659 4.475953 3.471157 3.986135 18 O 5.409480 3.718384 3.024848 4.808946 6.124286 19 H 4.494286 4.246449 4.526602 5.521895 5.655296 20 H 2.166740 2.461389 4.215091 4.914622 4.341117 21 H 2.163617 2.736874 3.906674 4.166302 3.722288 22 H 1.088571 3.724809 4.187641 3.925566 2.737702 23 H 1.083267 4.340614 4.913212 4.208347 2.457982 16 17 18 19 20 16 H 0.000000 17 O 2.833625 0.000000 18 O 4.467300 4.484737 0.000000 19 H 2.658806 4.467184 2.834607 0.000000 20 H 5.261598 6.451554 5.351793 4.467859 0.000000 21 H 6.064865 6.564537 5.970615 5.686632 1.750195 22 H 3.222580 4.526105 5.040866 3.644896 2.405745 23 H 4.788873 5.663172 6.481476 5.366242 2.574750 21 22 23 21 H 0.000000 22 H 3.042451 0.000000 23 H 2.404452 1.749402 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): 1.1497325 0.6238133 0.5215135 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 764.7570798528 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= 3.64D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000258 -0.000059 0.000081 Rot= 1.000000 0.000128 0.000055 0.000003 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) = -605.650916080 A.U. after 11 cycles NFock= 11 Conv=0.96D-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= 1.26D-01 8.27D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.11D-02 5.61D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.78D-04 3.86D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.84D-06 3.61D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.93D-08 2.72D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.88D-10 1.94D-06. 53 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.26D-12 1.92D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.49D-15 9.59D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 463 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 0.000098492 0.000009427 0.000163181 2 6 0.000087540 -0.000031701 -0.000041981 3 6 -0.000025238 0.000002663 -0.000109338 4 6 0.000014568 -0.000027987 -0.000116770 5 6 -0.000159651 0.000059555 -0.000020022 6 6 -0.000070102 0.000020893 0.000023753 7 8 0.000004407 -0.000009799 -0.000003882 8 6 -0.000041855 0.000009474 -0.000041682 9 6 -0.000145610 0.000058595 -0.000058759 10 6 0.000190037 -0.000013178 0.000162664 11 6 0.000103901 -0.000092360 -0.000000736 12 1 0.000011050 0.000016781 0.000023000 13 1 0.000006403 -0.000001755 -0.000008086 14 1 0.000005565 -0.000013424 -0.000035542 15 1 0.000000174 -0.000017783 -0.000021143 16 1 -0.000022153 0.000001038 0.000007312 17 8 -0.000070412 -0.000011470 0.000085110 18 8 0.000006164 0.000019542 -0.000086307 19 1 -0.000020090 0.000013001 0.000001289 20 1 0.000010865 0.000021875 0.000058480 21 1 -0.000026209 0.000011236 -0.000012324 22 1 0.000036797 -0.000018468 0.000032617 23 1 0.000005357 -0.000006157 -0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190037 RMS 0.000060876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 6 Maximum DWI gradient std dev = 0.090042983 at pt 571 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27553 NET REACTION COORDINATE UP TO THIS POINT = 17.35443 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.921421 -1.441825 0.678357 2 6 0 1.059852 -0.733859 1.390434 3 6 0 1.180750 0.734181 1.475267 4 6 0 1.956831 1.398769 0.634611 5 6 0 -1.167377 0.710874 -1.673118 6 6 0 -1.705369 1.156664 -0.349329 7 8 0 -1.981044 -0.005084 0.364306 8 6 0 -1.665073 -1.124061 -0.398031 9 6 0 -1.142627 -0.604356 -1.700636 10 6 0 3.087945 -0.765739 -0.020795 11 6 0 2.723478 0.670486 -0.456365 12 1 0 1.850153 -2.511728 0.629386 13 1 0 0.259915 -1.207219 1.924974 14 1 0 0.608917 1.245711 2.224702 15 1 0 2.029422 2.468753 0.677106 16 1 0 -0.869746 1.403793 -2.424771 17 8 0 -1.902373 2.246214 0.075973 18 8 0 -1.821006 -2.236795 -0.016848 19 1 0 -0.819185 -1.253958 -2.479712 20 1 0 3.401051 -1.342963 -0.882659 21 1 0 3.928428 -0.729983 0.669668 22 1 0 2.104628 0.629611 -1.351080 23 1 0 3.624061 1.215692 -0.711614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323091 0.000000 3 C 2.432829 1.475450 0.000000 4 C 2.841152 2.433915 1.323133 0.000000 5 C 4.438944 4.053783 3.927667 3.944552 0.000000 6 C 4.578415 3.774559 3.440541 3.799797 1.496857 7 O 4.170382 3.291064 3.431863 4.189359 2.307758 8 C 3.757995 3.282694 3.880852 4.533124 2.289222 9 C 3.968545 3.797683 4.156455 4.367211 1.315751 10 C 1.518776 2.470979 2.850500 2.528650 4.797741 11 C 2.528388 2.854908 2.472907 1.519333 4.076871 12 H 1.073392 2.089159 3.420459 3.911956 4.979174 13 H 2.090382 1.072242 2.195270 3.366859 4.320013 14 H 3.367002 2.195005 1.072525 2.090141 4.316744 15 H 3.912069 3.421348 2.089508 1.073284 4.339725 16 H 5.051491 4.780031 4.456816 4.165259 1.064755 17 O 5.346578 4.402660 3.708087 3.990451 2.440657 18 O 3.888580 3.540989 4.479246 5.283350 3.443722 19 H 4.185644 4.333510 4.857395 4.943909 2.152300 20 H 2.153102 3.319513 3.847607 3.450359 5.070859 21 H 2.129524 2.957743 3.215975 2.901725 5.790678 22 H 2.905689 3.235198 2.975353 2.134577 3.288819 23 H 3.448681 3.846364 3.314222 2.150696 4.912963 6 7 8 9 10 6 C 0.000000 7 O 1.391017 0.000000 8 C 2.281601 1.390363 0.000000 9 C 2.289957 2.307826 1.496604 0.000000 10 C 5.174883 5.140189 4.781409 4.554739 0.000000 11 C 4.456738 4.823113 4.741643 4.256783 1.544441 12 H 5.201607 4.586023 3.916378 4.245445 2.236814 13 H 3.823968 2.983741 3.018087 3.933906 3.461022 14 H 3.462583 3.425414 4.203045 4.679630 3.903046 15 H 4.089475 4.722451 5.264364 5.015930 3.474115 16 H 2.250955 3.316455 3.336206 2.152092 5.113637 17 O 1.186091 2.271049 3.411707 3.443734 5.829622 18 O 3.411668 2.269676 1.186505 2.441352 5.124629 19 H 3.336908 3.316330 2.250731 1.064686 4.642229 20 H 5.710350 5.684346 5.093956 4.675428 1.083528 21 H 6.028056 5.961592 5.708111 5.599082 1.088315 22 H 3.974590 4.476394 4.265479 3.491350 2.164156 23 H 5.342055 5.836531 5.792039 5.197312 2.165808 11 12 13 14 15 11 C 0.000000 12 H 3.473908 0.000000 13 H 3.907134 2.430874 0.000000 14 H 3.462712 4.266620 2.495698 0.000000 15 H 2.236121 4.983934 4.266274 2.430785 0.000000 16 H 4.162166 5.661893 5.197480 4.881500 4.377323 17 O 4.915771 6.084877 4.474426 3.453204 3.983704 18 O 5.412744 3.737729 3.026703 4.801763 6.119604 19 H 4.510862 4.286471 4.535184 5.515372 5.651428 20 H 2.166751 2.461214 4.215206 4.914564 4.340900 21 H 2.163600 2.737784 3.906601 4.164210 3.719972 22 H 1.088652 3.722232 4.184429 3.924659 2.738912 23 H 1.083260 4.340356 4.913204 4.208794 2.457962 16 17 18 19 20 16 H 0.000000 17 O 2.833675 0.000000 18 O 4.467312 4.484708 0.000000 19 H 2.658800 4.467217 2.834663 0.000000 20 H 5.306834 6.475143 5.368281 4.513190 0.000000 21 H 6.095164 6.573314 5.983125 5.721273 1.750312 22 H 3.255621 4.550379 5.040542 3.656545 2.406487 23 H 4.812960 5.676596 6.484684 5.382172 2.574045 21 22 23 21 H 0.000000 22 H 3.042723 0.000000 23 H 2.405459 1.749595 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): 1.1511492 0.6208695 0.5193475 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 764.2452397376 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= 3.64D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 3\TS\TS_HF_IRC_endo.chk" B after Tr= 0.000255 -0.000054 0.000073 Rot= 1.000000 0.000138 0.000059 0.000003 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) = -605.650955118 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -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= 1.26D-01 8.30D-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 5.61D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.77D-04 3.86D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.84D-06 3.62D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.93D-08 2.72D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.88D-10 1.94D-06. 53 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-12 1.92D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 5.47D-15 9.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 463 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 0.000075112 0.000015459 0.000155559 2 6 0.000082455 -0.000031534 -0.000043873 3 6 -0.000031286 0.000000489 -0.000105000 4 6 0.000005621 -0.000026075 -0.000117508 5 6 -0.000128988 0.000053585 -0.000009804 6 6 -0.000057409 0.000018706 0.000026442 7 8 0.000003235 -0.000011037 -0.000002777 8 6 -0.000034492 0.000008241 -0.000036388 9 6 -0.000117734 0.000055232 -0.000046827 10 6 0.000167167 -0.000008467 0.000143198 11 6 0.000084050 -0.000085887 -0.000006292 12 1 0.000008579 0.000020841 0.000022510 13 1 0.000005675 -0.000001956 -0.000007181 14 1 0.000007560 -0.000016316 -0.000037160 15 1 -0.000000171 -0.000021110 -0.000021520 16 1 -0.000017957 0.000001237 0.000007239 17 8 -0.000057107 -0.000013635 0.000082879 18 8 0.000003743 0.000017088 -0.000081184 19 1 -0.000016520 0.000012133 0.000001914 20 1 0.000006838 0.000024864 0.000058187 21 1 -0.000029159 0.000010628 -0.000017032 22 1 0.000037019 -0.000016710 0.000035915 23 1 0.000003768 -0.000005774 -0.000001297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167167 RMS 0.000054523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 5 Maximum DWI gradient std dev = 0.109519856 at pt 569 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.27552 NET REACTION COORDINATE UP TO THIS POINT = 17.62995 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001329 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -605.610368 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04059 -17.62995 2 -0.04055 -17.35443 3 -0.04050 -17.07890 4 -0.04045 -16.80335 5 -0.04040 -16.52779 6 -0.04033 -16.25221 7 -0.04026 -15.97662 8 -0.04017 -15.70106 9 -0.04008 -15.42564 10 -0.03997 -15.15064 11 -0.03984 -14.87611 12 -0.03968 -14.60141 13 -0.03948 -14.32626 14 -0.03925 -14.05084 15 -0.03898 -13.77531 16 -0.03869 -13.49972 17 -0.03840 -13.22412 18 -0.03810 -12.94850 19 -0.03782 -12.67289 20 -0.03756 -12.39730 21 -0.03733 -12.12175 22 -0.03714 -11.84634 23 -0.03699 -11.57141 24 -0.03688 -11.29762 25 -0.03677 -11.02398 26 -0.03667 -10.74911 27 -0.03655 -10.47366 28 -0.03642 -10.19807 29 -0.03628 -9.92244 30 -0.03611 -9.64680 31 -0.03592 -9.37115 32 -0.03571 -9.09551 33 -0.03548 -8.81986 34 -0.03522 -8.54421 35 -0.03493 -8.26856 36 -0.03462 -7.99292 37 -0.03428 -7.71727 38 -0.03390 -7.44162 39 -0.03348 -7.16598 40 -0.03303 -6.89034 41 -0.03253 -6.61469 42 -0.03199 -6.33906 43 -0.03140 -6.06342 44 -0.03075 -5.78778 45 -0.03004 -5.51215 46 -0.02927 -5.23652 47 -0.02843 -4.96089 48 -0.02750 -4.68527 49 -0.02649 -4.40964 50 -0.02539 -4.13401 51 -0.02419 -3.85839 52 -0.02287 -3.58276 53 -0.02144 -3.30714 54 -0.01989 -3.03151 55 -0.01822 -2.75588 56 -0.01641 -2.48026 57 -0.01448 -2.20465 58 -0.01242 -1.92903 59 -0.01027 -1.65343 60 -0.00806 -1.37784 61 -0.00584 -1.10226 62 -0.00372 -0.82669 63 -0.00187 -0.55113 64 -0.00052 -0.27560 65 0.00000 0.00000 66 -0.00067 0.27563 67 -0.00285 0.55122 68 -0.00671 0.82683 69 -0.01223 1.10245 70 -0.01917 1.37807 71 -0.02721 1.65369 72 -0.03602 1.92931 73 -0.04527 2.20492 74 -0.05465 2.48052 75 -0.06392 2.75613 76 -0.07283 3.03173 77 -0.08114 3.30732 78 -0.08865 3.58290 79 -0.09514 3.85844 80 -0.10041 4.13390 81 -0.10430 4.40908 82 -0.10678 4.68310 83 -0.10810 4.95256 84 -0.10888 5.22351 85 -0.10947 5.49835 86 -0.10995 5.77377 87 -0.11032 6.04933 88 -0.11061 6.32495 89 -0.11081 6.60056 90 -0.11092 6.87608 -------------------------------------------------------------------------- Total number of points: 89 Total number of gradient calculations: 90 Total number of Hessian calculations: 90 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 1.921421 -1.441825 0.678357 2 6 0 1.059852 -0.733859 1.390434 3 6 0 1.180750 0.734181 1.475267 4 6 0 1.956831 1.398769 0.634611 5 6 0 -1.167377 0.710874 -1.673118 6 6 0 -1.705369 1.156664 -0.349329 7 8 0 -1.981044 -0.005084 0.364306 8 6 0 -1.665073 -1.124061 -0.398031 9 6 0 -1.142627 -0.604356 -1.700636 10 6 0 3.087945 -0.765739 -0.020795 11 6 0 2.723478 0.670486 -0.456365 12 1 0 1.850153 -2.511728 0.629386 13 1 0 0.259915 -1.207219 1.924974 14 1 0 0.608917 1.245711 2.224702 15 1 0 2.029422 2.468753 0.677106 16 1 0 -0.869746 1.403793 -2.424771 17 8 0 -1.902373 2.246214 0.075973 18 8 0 -1.821006 -2.236795 -0.016848 19 1 0 -0.819185 -1.253958 -2.479712 20 1 0 3.401051 -1.342963 -0.882659 21 1 0 3.928428 -0.729983 0.669668 22 1 0 2.104628 0.629611 -1.351080 23 1 0 3.624061 1.215692 -0.711614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323091 0.000000 3 C 2.432829 1.475450 0.000000 4 C 2.841152 2.433915 1.323133 0.000000 5 C 4.438944 4.053783 3.927667 3.944552 0.000000 6 C 4.578415 3.774559 3.440541 3.799797 1.496857 7 O 4.170382 3.291064 3.431863 4.189359 2.307758 8 C 3.757995 3.282694 3.880852 4.533124 2.289222 9 C 3.968545 3.797683 4.156455 4.367211 1.315751 10 C 1.518776 2.470979 2.850500 2.528650 4.797741 11 C 2.528388 2.854908 2.472907 1.519333 4.076871 12 H 1.073392 2.089159 3.420459 3.911956 4.979174 13 H 2.090382 1.072242 2.195270 3.366859 4.320013 14 H 3.367002 2.195005 1.072525 2.090141 4.316744 15 H 3.912069 3.421348 2.089508 1.073284 4.339725 16 H 5.051491 4.780031 4.456816 4.165259 1.064755 17 O 5.346578 4.402660 3.708087 3.990451 2.440657 18 O 3.888580 3.540989 4.479246 5.283350 3.443722 19 H 4.185644 4.333510 4.857395 4.943909 2.152300 20 H 2.153102 3.319513 3.847607 3.450359 5.070859 21 H 2.129524 2.957743 3.215975 2.901725 5.790678 22 H 2.905689 3.235198 2.975353 2.134577 3.288819 23 H 3.448681 3.846364 3.314222 2.150696 4.912963 6 7 8 9 10 6 C 0.000000 7 O 1.391017 0.000000 8 C 2.281601 1.390363 0.000000 9 C 2.289957 2.307826 1.496604 0.000000 10 C 5.174883 5.140189 4.781409 4.554739 0.000000 11 C 4.456738 4.823113 4.741643 4.256783 1.544441 12 H 5.201607 4.586023 3.916378 4.245445 2.236814 13 H 3.823968 2.983741 3.018087 3.933906 3.461022 14 H 3.462583 3.425414 4.203045 4.679630 3.903046 15 H 4.089475 4.722451 5.264364 5.015930 3.474115 16 H 2.250955 3.316455 3.336206 2.152092 5.113637 17 O 1.186091 2.271049 3.411707 3.443734 5.829622 18 O 3.411668 2.269676 1.186505 2.441352 5.124629 19 H 3.336908 3.316330 2.250731 1.064686 4.642229 20 H 5.710350 5.684346 5.093956 4.675428 1.083528 21 H 6.028056 5.961592 5.708111 5.599082 1.088315 22 H 3.974590 4.476394 4.265479 3.491350 2.164156 23 H 5.342055 5.836531 5.792039 5.197312 2.165808 11 12 13 14 15 11 C 0.000000 12 H 3.473908 0.000000 13 H 3.907134 2.430874 0.000000 14 H 3.462712 4.266620 2.495698 0.000000 15 H 2.236121 4.983934 4.266274 2.430785 0.000000 16 H 4.162166 5.661893 5.197480 4.881500 4.377323 17 O 4.915771 6.084877 4.474426 3.453204 3.983704 18 O 5.412744 3.737729 3.026703 4.801763 6.119604 19 H 4.510862 4.286471 4.535184 5.515372 5.651428 20 H 2.166751 2.461214 4.215206 4.914564 4.340900 21 H 2.163600 2.737784 3.906601 4.164210 3.719972 22 H 1.088652 3.722232 4.184429 3.924659 2.738912 23 H 1.083260 4.340356 4.913204 4.208794 2.457962 16 17 18 19 20 16 H 0.000000 17 O 2.833675 0.000000 18 O 4.467312 4.484708 0.000000 19 H 2.658800 4.467217 2.834663 0.000000 20 H 5.306834 6.475143 5.368281 4.513190 0.000000 21 H 6.095164 6.573314 5.983125 5.721273 1.750312 22 H 3.255621 4.550379 5.040542 3.656545 2.406487 23 H 4.812960 5.676596 6.484684 5.382172 2.574045 21 22 23 21 H 0.000000 22 H 3.042723 0.000000 23 H 2.405459 1.749595 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): 1.1511492 0.6208695 0.5193475 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -20.54198 -20.49898 -20.49844 -11.37468 -11.37366 Alpha occ. eigenvalues -- -11.25219 -11.25191 -11.17610 -11.17548 -11.17526 Alpha occ. eigenvalues -- -11.17427 -11.17059 -11.16923 -1.52643 -1.46467 Alpha occ. eigenvalues -- -1.41336 -1.15869 -1.13821 -1.01876 -1.01222 Alpha occ. eigenvalues -- -0.95436 -0.85733 -0.85558 -0.82639 -0.80562 Alpha occ. eigenvalues -- -0.72896 -0.70219 -0.69276 -0.68010 -0.67724 Alpha occ. eigenvalues -- -0.66683 -0.63778 -0.61779 -0.59950 -0.59212 Alpha occ. eigenvalues -- -0.58901 -0.57611 -0.54789 -0.52196 -0.49353 Alpha occ. eigenvalues -- -0.49196 -0.47660 -0.45976 -0.45292 -0.44023 Alpha occ. eigenvalues -- -0.42970 -0.30980 Alpha virt. eigenvalues -- 0.03386 0.12745 0.21884 0.24615 0.25718 Alpha virt. eigenvalues -- 0.26622 0.26743 0.30331 0.30980 0.32295 Alpha virt. eigenvalues -- 0.33129 0.34086 0.35199 0.35804 0.37581 Alpha virt. eigenvalues -- 0.38947 0.39798 0.41564 0.42204 0.43857 Alpha virt. eigenvalues -- 0.46117 0.54319 0.54631 0.55307 0.64744 Alpha virt. eigenvalues -- 0.65864 0.68949 0.73236 0.82634 0.86378 Alpha virt. eigenvalues -- 0.87915 0.91030 0.92591 0.95020 0.96528 Alpha virt. eigenvalues -- 0.96932 0.99410 0.99491 1.01825 1.03199 Alpha virt. eigenvalues -- 1.04824 1.06447 1.06909 1.08078 1.09743 Alpha virt. eigenvalues -- 1.11542 1.13808 1.14554 1.15648 1.19933 Alpha virt. eigenvalues -- 1.21324 1.24894 1.25495 1.28106 1.29942 Alpha virt. eigenvalues -- 1.32000 1.32201 1.33124 1.36667 1.37764 Alpha virt. eigenvalues -- 1.41390 1.43147 1.43840 1.44636 1.50820 Alpha virt. eigenvalues -- 1.56277 1.57429 1.66140 1.69783 1.72864 Alpha virt. eigenvalues -- 1.77411 1.79452 1.81162 1.86603 1.88256 Alpha virt. eigenvalues -- 1.88701 1.93576 1.96417 1.97466 2.00962 Alpha virt. eigenvalues -- 2.06145 2.11338 2.23518 2.29265 2.30599 Alpha virt. eigenvalues -- 2.50963 2.61389 3.52122 3.77229 3.92523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.314459 0.526435 -0.104523 -0.001840 -0.000147 0.000010 2 C 0.526435 5.277203 0.335871 -0.104052 -0.000591 0.000274 3 C -0.104523 0.335871 5.254530 0.529814 0.000401 0.000980 4 C -0.001840 -0.104052 0.529814 5.310373 0.000528 0.000704 5 C -0.000147 -0.000591 0.000401 0.000528 5.839709 0.167398 6 C 0.000010 0.000274 0.000980 0.000704 0.167398 4.345730 7 O -0.000006 0.000709 -0.000209 -0.000051 -0.102422 0.193306 8 C 0.000500 -0.001112 0.000427 0.000033 -0.075686 -0.085643 9 C 0.000559 0.000405 -0.000350 -0.000236 0.190578 -0.075562 10 C 0.279428 -0.098227 0.002998 -0.080484 -0.000009 0.000001 11 C -0.080979 0.002638 -0.097107 0.279344 -0.000412 -0.000035 12 H 0.403936 -0.039948 0.002657 -0.000186 0.000000 0.000000 13 H -0.034664 0.395946 -0.029425 0.001843 -0.000063 -0.000012 14 H 0.001805 -0.029702 0.399045 -0.034817 0.000030 0.000217 15 H -0.000182 0.002659 -0.039817 0.404309 -0.000014 0.000026 16 H -0.000001 -0.000002 0.000015 0.000030 0.380482 -0.018818 17 O 0.000000 -0.000006 -0.000450 -0.000142 -0.079287 0.567879 18 O -0.000199 -0.001132 0.000019 0.000000 0.004507 -0.001396 19 H 0.000053 0.000039 -0.000003 -0.000004 -0.022068 0.002263 20 H -0.044195 0.003763 -0.000476 0.003997 0.000000 0.000000 21 H -0.053945 -0.001193 0.001899 0.003455 0.000000 0.000000 22 H 0.003501 0.001918 -0.001101 -0.055493 0.001077 -0.000021 23 H 0.003956 -0.000471 0.003654 -0.043566 0.000007 0.000000 7 8 9 10 11 12 1 C -0.000006 0.000500 0.000559 0.279428 -0.080979 0.403936 2 C 0.000709 -0.001112 0.000405 -0.098227 0.002638 -0.039948 3 C -0.000209 0.000427 -0.000350 0.002998 -0.097107 0.002657 4 C -0.000051 0.000033 -0.000236 -0.080484 0.279344 -0.000186 5 C -0.102422 -0.075686 0.190578 -0.000009 -0.000412 0.000000 6 C 0.193306 -0.085643 -0.075562 0.000001 -0.000035 0.000000 7 O 8.615284 0.192192 -0.102013 0.000000 0.000001 0.000000 8 C 0.192192 4.347371 0.167552 -0.000006 0.000001 0.000060 9 C -0.102013 0.167552 5.834642 -0.000036 -0.000209 -0.000012 10 C 0.000000 -0.000006 -0.000036 5.416955 0.268678 -0.031346 11 C 0.000001 0.000001 -0.000209 0.268678 5.421752 0.001983 12 H 0.000000 0.000060 -0.000012 -0.031346 0.001983 0.431255 13 H 0.000289 0.001185 0.000169 0.001987 0.000102 -0.001742 14 H 0.000004 -0.000005 -0.000009 0.000106 0.002030 -0.000034 15 H 0.000000 0.000000 -0.000001 0.001951 -0.031792 0.000001 16 H 0.001094 0.002262 -0.022131 0.000000 0.000012 0.000000 17 O -0.043171 -0.001388 0.004530 0.000000 0.000000 0.000000 18 O -0.043402 0.566058 -0.079050 0.000001 0.000000 0.000035 19 H 0.001093 -0.018912 0.380398 -0.000002 0.000001 0.000001 20 H 0.000000 0.000000 0.000000 0.391795 -0.040639 -0.002177 21 H 0.000000 0.000000 0.000000 0.381438 -0.045647 0.000680 22 H -0.000001 -0.000018 0.001006 -0.047221 0.378138 -0.000032 23 H 0.000000 0.000000 0.000002 -0.039678 0.392074 -0.000018 13 14 15 16 17 18 1 C -0.034664 0.001805 -0.000182 -0.000001 0.000000 -0.000199 2 C 0.395946 -0.029702 0.002659 -0.000002 -0.000006 -0.001132 3 C -0.029425 0.399045 -0.039817 0.000015 -0.000450 0.000019 4 C 0.001843 -0.034817 0.404309 0.000030 -0.000142 0.000000 5 C -0.000063 0.000030 -0.000014 0.380482 -0.079287 0.004507 6 C -0.000012 0.000217 0.000026 -0.018818 0.567879 -0.001396 7 O 0.000289 0.000004 0.000000 0.001094 -0.043171 -0.043402 8 C 0.001185 -0.000005 0.000000 0.002262 -0.001388 0.566058 9 C 0.000169 -0.000009 -0.000001 -0.022131 0.004530 -0.079050 10 C 0.001987 0.000106 0.001951 0.000000 0.000000 0.000001 11 C 0.000102 0.002030 -0.031792 0.000012 0.000000 0.000000 12 H -0.001742 -0.000034 0.000001 0.000000 0.000000 0.000035 13 H 0.408594 -0.000527 -0.000033 0.000000 0.000000 0.001181 14 H -0.000527 0.414790 -0.001801 0.000000 0.000138 0.000000 15 H -0.000033 -0.001801 0.432813 0.000001 0.000009 0.000000 16 H 0.000000 0.000000 0.000001 0.351485 -0.001710 -0.000002 17 O 0.000000 0.000138 0.000009 -0.001710 8.106020 -0.000001 18 O 0.001181 0.000000 0.000000 -0.000002 -0.000001 8.111230 19 H 0.000000 0.000000 0.000000 0.000134 -0.000002 -0.001710 20 H -0.000023 0.000000 -0.000018 0.000000 0.000000 0.000000 21 H -0.000058 -0.000005 -0.000022 0.000000 0.000000 0.000000 22 H -0.000009 -0.000048 0.000744 0.000063 0.000001 0.000000 23 H -0.000001 -0.000028 -0.002170 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000053 -0.044195 -0.053945 0.003501 0.003956 2 C 0.000039 0.003763 -0.001193 0.001918 -0.000471 3 C -0.000003 -0.000476 0.001899 -0.001101 0.003654 4 C -0.000004 0.003997 0.003455 -0.055493 -0.043566 5 C -0.022068 0.000000 0.000000 0.001077 0.000007 6 C 0.002263 0.000000 0.000000 -0.000021 0.000000 7 O 0.001093 0.000000 0.000000 -0.000001 0.000000 8 C -0.018912 0.000000 0.000000 -0.000018 0.000000 9 C 0.380398 0.000000 0.000000 0.001006 0.000002 10 C -0.000002 0.391795 0.381438 -0.047221 -0.039678 11 C 0.000001 -0.040639 -0.045647 0.378138 0.392074 12 H 0.000001 -0.002177 0.000680 -0.000032 -0.000018 13 H 0.000000 -0.000023 -0.000058 -0.000009 -0.000001 14 H 0.000000 0.000000 -0.000005 -0.000048 -0.000028 15 H 0.000000 -0.000018 -0.000022 0.000744 -0.002170 16 H 0.000134 0.000000 0.000000 0.000063 0.000000 17 O -0.000002 0.000000 0.000000 0.000001 0.000000 18 O -0.001710 0.000000 0.000000 0.000000 0.000000 19 H 0.351328 0.000000 0.000000 0.000039 0.000000 20 H 0.000000 0.500025 -0.024132 -0.002913 -0.000978 21 H 0.000000 -0.024132 0.501845 0.003561 -0.002925 22 H 0.000039 -0.002913 0.003561 0.528246 -0.024970 23 H 0.000000 -0.000978 -0.002925 -0.024970 0.492664 Mulliken charges: 1 1 C -0.213963 2 C -0.271423 3 C -0.258849 4 C -0.213559 5 C -0.304018 6 C 0.902699 7 O -0.712697 8 C 0.905130 9 C -0.300232 10 C -0.448329 11 C -0.449934 12 H 0.234884 13 H 0.255261 14 H 0.248810 15 H 0.233338 16 H 0.307089 17 O -0.552420 18 O -0.556138 19 H 0.307354 20 H 0.215970 21 H 0.235048 22 H 0.213535 23 H 0.222447 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020920 2 C -0.016162 3 C -0.010039 4 C 0.019779 5 C 0.003071 6 C 0.902699 7 O -0.712697 8 C 0.905130 9 C 0.007122 10 C 0.002688 11 C -0.013953 17 O -0.552420 18 O -0.556138 APT charges: 1 1 C -0.200158 2 C -0.480842 3 C -0.567560 4 C -0.397162 5 C -0.611700 6 C -0.011239 7 O -0.531313 8 C 0.031596 9 C -0.606189 10 C -1.566674 11 C -0.948723 12 H 0.576313 13 H 0.417987 14 H 0.509794 15 H 0.617599 16 H 0.679299 17 O 0.204716 18 O 0.170345 19 H 0.670044 20 H 0.516979 21 H 0.613810 22 H 0.221813 23 H 0.691265 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.376155 2 C -0.062855 3 C -0.057766 4 C 0.220437 5 C 0.067599 6 C -0.011239 7 O -0.531313 8 C 0.031596 9 C 0.063855 10 C -0.435885 11 C -0.035646 17 O 0.204716 18 O 0.170345 Electronic spatial extent (au): = 2343.2561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3297 Y= 0.1089 Z= -4.4957 Tot= 5.0647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.0919 YY= -84.4412 ZZ= -70.2485 XY= 0.2348 XZ= 3.4356 YZ= -0.0868 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8314 YY= -6.1806 ZZ= 8.0120 XY= 0.2348 XZ= 3.4356 YZ= -0.0868 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.0834 YYY= 0.6253 ZZZ= -13.2202 XYY= 16.8368 XXY= -0.5301 XXZ= -15.8596 XZZ= -23.7050 YZZ= 1.3059 YYZ= -6.8141 XYZ= 1.4957 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1753.5085 YYYY= -854.9255 ZZZZ= -491.4682 XXXY= 20.5955 XXXZ= -146.3170 YYYX= 20.2811 YYYZ= 4.0586 ZZZX= -154.3263 ZZZY= 10.7346 XXYY= -463.5612 XXZZ= -403.8526 YYZZ= -198.4949 XXYZ= -0.4436 YYXZ= -38.3413 ZZXY= 5.9507 N-N= 7.642452397376D+02 E-N=-2.945587621587D+03 KE= 6.042934959916D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 60.996 -0.407 118.021 -19.951 1.245 69.360 This type of calculation cannot be archived. YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 1 hours 7 minutes 19.0 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 01 12:26:54 2013.