Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8708. 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 15-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO \EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(reverse,maxpoints=100,calcall) pm6 geom=connectivity integral=g rid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=2,26=1,38=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=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=2,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=2,26=1,42=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; -------------------------------------------- EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6 -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.30957 1.06811 -0.00405 C -0.30953 2.47446 -0.00393 C -1.23887 3.12604 0.79961 C -1.6299 2.54162 2.13299 C -1.62986 1.00066 2.13288 C -1.23898 0.41644 0.79936 H 0.28506 0.52306 -0.73021 H 0.28514 3.0196 -0.72999 H -1.39836 4.19987 0.70675 H -0.91117 2.91332 2.89303 H -0.91102 0.62888 2.89277 H -1.39843 -0.65739 0.70639 H -2.62118 0.61074 2.43985 H -2.62127 2.93145 2.43988 C -4.69435 1.77129 1.05764 C -2.96128 1.0708 -0.29771 C -2.9613 2.47164 -0.29778 H -4.55135 1.77136 2.14586 H -2.70118 0.35464 -1.05384 H -2.70112 3.18776 -1.0539 H -5.73631 1.77127 0.71074 O -4.03035 2.93629 0.49972 O -4.03036 0.60623 0.49986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Reverse 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 -0.309571 1.068111 -0.004053 2 6 0 -0.309533 2.474460 -0.003929 3 6 0 -1.238869 3.126043 0.799614 4 6 0 -1.629896 2.541621 2.132986 5 6 0 -1.629863 1.000657 2.132882 6 6 0 -1.238985 0.416444 0.799363 7 1 0 0.285063 0.523060 -0.730209 8 1 0 0.285139 3.019602 -0.729990 9 1 0 -1.398362 4.199873 0.706754 10 1 0 -0.911171 2.913319 2.893031 11 1 0 -0.911016 0.628883 2.892773 12 1 0 -1.398429 -0.657390 0.706386 13 1 0 -2.621177 0.610744 2.439850 14 1 0 -2.621269 2.931446 2.439878 15 6 0 -4.694349 1.771287 1.057642 16 6 0 -2.961282 1.070797 -0.297715 17 6 0 -2.961303 2.471643 -0.297785 18 1 0 -4.551351 1.771358 2.145859 19 1 0 -2.701184 0.354641 -1.053839 20 1 0 -2.701120 3.187755 -1.053905 21 1 0 -5.736308 1.771271 0.710741 22 8 0 -4.030355 2.936289 0.499722 23 8 0 -4.030357 0.606233 0.499856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406349 0.000000 3 C 2.396781 1.390650 0.000000 4 C 2.912289 2.512822 1.507426 0.000000 5 C 2.512810 2.912272 2.539241 1.540964 0.000000 6 C 1.390668 2.396787 2.709599 2.539240 1.507436 7 H 1.085345 2.165407 3.382048 3.992436 3.477403 8 H 2.165406 1.085347 2.161855 3.477421 3.992419 9 H 3.390965 2.160479 1.089574 2.199442 3.510330 10 H 3.487092 2.991144 2.129562 1.110132 2.180051 11 H 2.991030 3.486950 3.274845 2.180053 1.110131 12 H 2.160484 3.390977 3.787944 3.510333 2.199448 13 H 3.394903 3.845672 3.305734 2.192051 1.108587 14 H 3.845616 3.394871 2.153918 1.108588 2.192049 15 C 4.565953 4.565961 3.720522 3.337761 3.337827 16 C 2.667924 3.014690 2.897391 3.137550 2.772255 17 C 3.014608 2.668004 2.144599 2.772398 3.137622 18 H 4.807221 4.807178 3.823622 3.021319 3.021463 19 H 2.707564 3.363917 3.640649 4.010785 3.423486 20 H 3.363716 2.707569 2.361677 3.423636 4.010810 21 H 5.518590 5.518615 4.697900 4.413484 4.413527 22 O 4.193818 3.783050 2.813954 2.930105 3.489448 23 O 3.783055 4.193877 3.772493 3.489277 2.929969 6 7 8 9 10 6 C 0.000000 7 H 2.161870 0.000000 8 H 3.382056 2.496542 0.000000 9 H 3.787917 4.291589 2.508276 0.000000 10 H 3.274949 4.502464 3.816901 2.583096 0.000000 11 H 2.129568 3.816779 4.502303 4.215229 2.284436 12 H 1.089581 2.508269 4.291602 4.857263 4.215305 13 H 2.153928 4.301534 4.929214 4.169022 2.903678 14 H 3.305637 4.929152 4.301516 2.471463 1.769212 15 C 3.720463 5.435902 5.435919 4.109098 4.357215 16 C 2.144310 3.320515 3.811030 3.639065 4.216480 17 C 2.897232 3.810887 3.320609 2.537452 3.818301 18 H 3.823691 5.763759 5.763702 4.232026 3.887577 19 H 2.361399 3.008450 4.015597 4.425251 5.032769 20 H 3.640413 4.015304 3.008478 2.412775 4.342526 21 H 4.697800 6.315954 6.316000 4.971509 5.417436 22 O 3.772420 5.095021 4.488053 2.926926 3.931636 23 O 2.813802 4.488076 5.095133 4.459199 4.558427 11 12 13 14 15 11 H 0.000000 12 H 2.583091 0.000000 13 H 1.769214 2.471472 0.000000 14 H 2.903769 4.168942 2.320702 0.000000 15 C 4.357339 4.109129 2.748709 2.748492 0.000000 16 C 3.818127 2.537195 2.796709 3.327467 2.308939 17 C 4.216527 3.638926 3.327653 2.796755 2.308924 18 H 3.887823 4.232235 2.271349 2.271006 1.097572 19 H 4.342310 2.412420 3.503977 4.341931 3.230781 20 H 5.032749 4.425016 4.342085 3.504082 3.230785 21 H 5.417542 4.971479 3.747090 3.746917 1.098189 22 O 4.558628 4.459179 3.340365 2.397864 1.452375 23 O 3.931520 2.926849 2.397788 3.340034 1.452364 16 17 18 19 20 16 C 0.000000 17 C 1.400846 0.000000 18 H 2.998359 2.998341 0.000000 19 H 1.073431 2.262958 3.958317 0.000000 20 H 2.262967 1.073419 3.958286 2.833114 0.000000 21 H 3.034537 3.034518 1.861098 3.785837 3.785864 22 O 2.293226 1.412369 2.082851 3.293198 2.060063 23 O 1.412395 2.293221 2.082853 2.060089 3.293220 21 22 23 21 H 0.000000 22 O 2.076553 0.000000 23 O 2.076549 2.330056 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9000508 1.0978118 1.0231912 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3655538086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.543300115652E-02 A.U. after 18 cycles NFock= 17 Conv=0.34D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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 -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50087 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47426 -0.46325 -0.43305 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201394 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201339 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080815 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258250 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.258256 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080780 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857866 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857868 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870174 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862204 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862204 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870179 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857454 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857459 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.791316 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993084 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993098 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876214 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.823259 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.823256 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871849 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425829 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425853 Mulliken charges: 1 1 C -0.201394 2 C -0.201339 3 C -0.080815 4 C -0.258250 5 C -0.258256 6 C -0.080780 7 H 0.142134 8 H 0.142132 9 H 0.129826 10 H 0.137796 11 H 0.137796 12 H 0.129821 13 H 0.142546 14 H 0.142541 15 C 0.208684 16 C 0.006916 17 C 0.006902 18 H 0.123786 19 H 0.176741 20 H 0.176744 21 H 0.128151 22 O -0.425829 23 O -0.425853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059259 2 C -0.059207 3 C 0.049010 4 C 0.022088 5 C 0.022085 6 C 0.049041 15 C 0.460620 16 C 0.183657 17 C 0.183647 22 O -0.425829 23 O -0.425853 APT charges: 1 1 C -0.201394 2 C -0.201339 3 C -0.080815 4 C -0.258250 5 C -0.258256 6 C -0.080780 7 H 0.142134 8 H 0.142132 9 H 0.129826 10 H 0.137796 11 H 0.137796 12 H 0.129821 13 H 0.142546 14 H 0.142541 15 C 0.208684 16 C 0.006916 17 C 0.006902 18 H 0.123786 19 H 0.176741 20 H 0.176744 21 H 0.128151 22 O -0.425829 23 O -0.425853 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059259 2 C -0.059207 3 C 0.049010 4 C 0.022088 5 C 0.022085 6 C 0.049041 15 C 0.460620 16 C 0.183657 17 C 0.183647 22 O -0.425829 23 O -0.425853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0679 Y= 0.0000 Z= 0.2345 Tot= 0.2441 N-N= 3.833655538086D+02 E-N=-6.904649249354D+02 KE=-3.754909981738D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.520 -0.003 83.838 -10.164 0.002 46.267 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 -0.000002300 0.000027239 -0.000013528 2 6 0.000000666 -0.000028939 -0.000014082 3 6 -0.000016729 0.000007794 -0.000000155 4 6 0.000003349 0.000000174 0.000004222 5 6 0.000003030 -0.000000360 0.000003116 6 6 -0.000008411 -0.000006965 0.000005350 7 1 0.000002501 -0.000000135 0.000002232 8 1 0.000001865 -0.000000028 0.000001578 9 1 0.000002923 0.000001948 0.000001307 10 1 -0.000001916 0.000001863 0.000002039 11 1 -0.000001858 -0.000001726 0.000001966 12 1 0.000002224 -0.000001062 0.000001677 13 1 -0.000000908 -0.000001205 -0.000003256 14 1 -0.000000600 0.000001855 -0.000003275 15 6 0.000000119 0.000001191 0.000007013 16 6 0.000007828 -0.000022300 0.000003124 17 6 0.000006956 0.000019809 0.000005027 18 1 -0.000002010 -0.000000362 -0.000001426 19 1 0.000000166 0.000000682 -0.000002249 20 1 0.000008237 0.000001570 0.000000245 21 1 0.000000017 -0.000000002 -0.000000141 22 8 -0.000004650 -0.000001627 0.000001802 23 8 -0.000000499 0.000000588 -0.000002586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028939 RMS 0.000007415 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 0.2578 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 2.040876 -0.708818 -0.680454 2 6 0 2.040914 0.708919 -0.680329 3 6 0 1.130368 1.358556 0.127053 4 6 0 0.722226 0.770266 1.453099 5 6 0 0.722259 -0.770457 1.452995 6 6 0 1.130258 -1.358541 0.126804 7 1 0 2.629786 -1.245513 -1.417568 8 1 0 2.629862 1.245708 -1.417348 9 1 0 0.954666 2.429521 0.028956 10 1 0 1.439200 1.141267 2.216161 11 1 0 1.439354 -1.141534 2.215904 12 1 0 0.954594 -2.429507 0.028585 13 1 0 -0.269275 -1.160995 1.757060 14 1 0 -0.269366 1.160716 1.757089 15 6 0 -2.342761 0.000053 0.379191 16 6 0 -0.622375 -0.693253 -0.986740 17 6 0 -0.622391 0.693224 -0.986809 18 1 0 -2.199086 0.000123 1.467245 19 1 0 -0.332609 -1.423353 -1.718230 20 1 0 -0.332551 1.423277 -1.718301 21 1 0 -3.384683 0.000037 0.032342 22 8 0 -1.677966 1.165402 -0.178715 23 8 0 -1.677968 -1.165349 -0.178581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417737 0.000000 3 C 2.398984 1.379488 0.000000 4 C 2.911799 2.508828 1.507004 0.000000 5 C 2.508815 2.911782 2.541136 1.540724 0.000000 6 C 1.379503 2.398989 2.717097 2.541135 1.507013 7 H 1.085446 2.170275 3.378651 3.992853 3.479147 8 H 2.170274 1.085449 2.155549 3.479164 3.992836 9 H 3.395922 2.154876 1.089707 2.198940 3.510237 10 H 3.489298 2.989755 2.122961 1.110835 2.179705 11 H 2.989643 3.489157 3.272495 2.179708 1.110835 12 H 2.154882 3.395934 3.793417 3.510240 2.198947 13 H 3.388619 3.843751 3.311203 2.192085 1.108204 14 H 3.843695 3.388587 2.157641 1.108204 2.192083 15 C 4.565262 4.565268 3.737878 3.337762 3.337827 16 C 2.680850 3.025406 2.919343 3.146848 2.786809 17 C 3.025321 2.680927 2.180715 2.786948 3.146918 18 H 4.805464 4.805420 3.837541 3.021156 3.021300 19 H 2.687187 3.355210 3.644776 3.997746 3.405244 20 H 3.355012 2.687197 2.355770 3.405401 3.997776 21 H 5.517902 5.517927 4.715955 4.413446 4.413489 22 O 4.194547 3.780220 2.831527 2.929142 3.488711 23 O 3.780224 4.194605 3.788174 3.488541 2.929005 6 7 8 9 10 6 C 0.000000 7 H 2.155561 0.000000 8 H 3.378658 2.491221 0.000000 9 H 3.793392 4.290027 2.509878 0.000000 10 H 3.272598 4.507570 3.825045 2.584229 0.000000 11 H 2.122964 3.824926 4.507411 4.215460 2.282801 12 H 1.089712 2.509874 4.290040 4.859028 4.215537 13 H 2.157650 4.299995 4.926873 4.168475 2.903458 14 H 3.311108 4.926811 4.299976 2.468717 1.769272 15 C 3.737825 5.431942 5.431959 4.110718 4.356610 16 C 2.180438 3.326733 3.810779 3.642858 4.227780 17 C 2.919187 3.810631 3.326823 2.556093 3.835350 18 H 3.837614 5.761228 5.761171 4.232824 3.885898 19 H 2.355489 2.982920 3.998831 4.422033 5.019563 20 H 3.644548 3.998539 2.982950 2.392146 4.324190 21 H 4.715861 6.310901 6.310947 4.973163 5.416762 22 O 3.788106 5.089596 4.483084 2.927777 3.930996 23 O 2.831380 4.483108 5.089709 4.460596 4.557631 11 12 13 14 15 11 H 0.000000 12 H 2.584228 0.000000 13 H 1.769274 2.468726 0.000000 14 H 2.903548 4.168394 2.321711 0.000000 15 C 4.356734 4.110746 2.746980 2.746763 0.000000 16 C 3.835181 2.555835 2.805691 3.330227 2.303512 17 C 4.227825 3.642713 3.330411 2.805735 2.303500 18 H 3.886145 4.233030 2.270762 2.270419 1.097499 19 H 4.323967 2.391778 3.485755 4.331196 3.235115 20 H 5.019549 4.421798 4.331351 3.485866 3.235117 21 H 5.416868 4.973130 3.745452 3.745281 1.098137 22 O 4.557833 4.460573 3.338227 2.394057 1.453014 23 O 3.930881 2.927695 2.393981 3.337897 1.453003 16 17 18 19 20 16 C 0.000000 17 C 1.386477 0.000000 18 H 2.998137 2.998122 0.000000 19 H 1.073354 2.258063 3.956927 0.000000 20 H 2.258070 1.073343 3.956895 2.846630 0.000000 21 H 3.024818 3.024803 1.861340 3.795484 3.795507 22 O 2.285120 1.410747 2.082936 3.298749 2.060817 23 O 1.410770 2.285119 2.082938 2.060843 3.298767 21 22 23 21 H 0.000000 22 O 2.077379 0.000000 23 O 2.077375 2.330750 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8962989 1.0946106 1.0204608 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2028422614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 4.445866 -3.347149 -1.283075 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.643464048983E-02 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=3.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=7.86D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=5.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.46D-06 Max=8.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.60D-06 Max=1.77D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.83D-07 Max=4.53D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=9.17D-08 Max=1.27D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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 -0.000571017 -0.002770873 0.001048634 2 6 -0.000568205 0.002769068 0.001048342 3 6 0.010227214 0.003174571 0.005035111 4 6 -0.000091877 -0.000041418 -0.000507667 5 6 -0.000092286 0.000041345 -0.000508823 6 6 0.010239621 -0.003175428 0.005041445 7 1 -0.000437767 0.000171930 -0.000418393 8 1 -0.000438380 -0.000171938 -0.000418989 9 1 0.000153613 0.000060959 0.000153246 10 1 -0.000174733 -0.000068035 0.000185258 11 1 -0.000174713 0.000068157 0.000185298 12 1 0.000152691 -0.000059994 0.000153432 13 1 -0.000034263 -0.000034992 -0.000285645 14 1 -0.000033908 0.000035686 -0.000285615 15 6 -0.000789438 0.000001509 0.000490688 16 6 -0.009019388 0.002847862 -0.007079875 17 6 -0.009016880 -0.002849752 -0.007077069 18 1 -0.000031853 -0.000000377 0.000026448 19 1 0.000747037 -0.000110079 0.000964884 20 1 0.000754733 0.000112301 0.000966923 21 1 -0.000051142 0.000000018 0.000033289 22 8 -0.000376675 0.000286094 0.000627033 23 8 -0.000372384 -0.000286613 0.000622044 ------------------------------------------------------------------- Cartesian Forces: Max 0.010239621 RMS 0.002910536 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 = 0.000021320 at pt 17 Maximum DWI gradient std dev = 0.030126725 at pt 21 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 = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 0.25763 # 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 2.039733 -0.713425 -0.678543 2 6 0 2.039772 0.713525 -0.678418 3 6 0 1.146741 1.363240 0.134611 4 6 0 0.722174 0.770214 1.452433 5 6 0 0.722207 -0.770403 1.452329 6 6 0 1.146646 -1.363228 0.134370 7 1 0 2.622372 -1.242939 -1.425735 8 1 0 2.622442 1.243134 -1.425522 9 1 0 0.958368 2.431549 0.032222 10 1 0 1.435699 1.140029 2.220201 11 1 0 1.435850 -1.140293 2.219952 12 1 0 0.958285 -2.431530 0.031851 13 1 0 -0.270258 -1.161417 1.751754 14 1 0 -0.270344 1.161146 1.751786 15 6 0 -2.344011 0.000053 0.379928 16 6 0 -0.636598 -0.687991 -0.997600 17 6 0 -0.636607 0.687962 -0.997663 18 1 0 -2.199731 0.000117 1.467810 19 1 0 -0.318338 -1.429003 -1.704617 20 1 0 -0.318195 1.428945 -1.704637 21 1 0 -3.385843 0.000037 0.032984 22 8 0 -1.678552 1.165774 -0.177959 23 8 0 -1.678551 -1.165721 -0.177830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426950 0.000000 3 C 2.402331 1.371367 0.000000 4 C 2.911735 2.505953 1.506185 0.000000 5 C 2.505940 2.911718 2.543432 1.540617 0.000000 6 C 1.371376 2.402332 2.726468 2.543430 1.506189 7 H 1.085426 2.173858 3.377031 3.993418 3.480973 8 H 2.173857 1.085429 2.150844 3.480990 3.993401 9 H 3.400794 2.150825 1.089610 2.198367 3.510694 10 H 3.493260 2.991455 2.117311 1.111463 2.179094 11 H 2.991348 3.493123 3.271072 2.179095 1.111463 12 H 2.150830 3.400803 3.800836 3.510692 2.198370 13 H 3.382764 3.841533 3.316162 2.192194 1.107941 14 H 3.841481 3.382734 2.159683 1.107941 2.192194 15 C 4.565810 4.565817 3.755504 3.338399 3.338463 16 C 2.695402 3.037940 2.944444 3.158367 2.802729 17 C 3.037848 2.695473 2.217741 2.802859 3.158427 18 H 4.805104 4.805063 3.851545 3.021724 3.021864 19 H 2.669340 3.347267 3.650457 3.985747 3.388627 20 H 3.347005 2.669262 2.352273 3.388714 3.985725 21 H 5.518348 5.518374 4.734234 4.414047 4.414090 22 O 4.196143 3.779010 2.849381 2.928844 3.488590 23 O 3.779010 4.196198 3.804674 3.488421 2.928708 6 7 8 9 10 6 C 0.000000 7 H 2.150852 0.000000 8 H 3.377034 2.486074 0.000000 9 H 3.800817 4.289104 2.511272 0.000000 10 H 3.271168 4.514375 3.835399 2.585173 0.000000 11 H 2.117307 3.835284 4.514223 4.215709 2.280323 12 H 1.089614 2.511273 4.289115 4.863078 4.215784 13 H 2.159694 4.297719 4.923887 4.168419 2.902824 14 H 3.316076 4.923828 4.297699 2.465879 1.769305 15 C 3.755466 5.428666 5.428679 4.115674 4.355727 16 C 2.217490 3.333490 3.812309 3.651845 4.241499 17 C 2.944295 3.812162 3.333569 2.577732 3.854019 18 H 3.851625 5.759382 5.759324 4.236314 3.883535 19 H 2.352101 2.959759 3.983265 4.421589 5.008070 20 H 3.650197 3.982925 2.959692 2.377290 4.308593 21 H 4.734156 6.306465 6.306506 4.978395 5.415788 22 O 3.804621 5.084958 4.478944 2.932525 3.930698 23 O 2.849249 4.478970 5.085062 4.465178 4.556928 11 12 13 14 15 11 H 0.000000 12 H 2.585177 0.000000 13 H 1.769310 2.465881 0.000000 14 H 2.902912 4.168336 2.322563 0.000000 15 C 4.355849 4.115691 2.744334 2.744126 0.000000 16 C 3.853862 2.577470 2.813767 3.333553 2.299184 17 C 4.241537 3.651686 3.333723 2.813809 2.299174 18 H 3.883774 4.236502 2.269945 2.269617 1.097408 19 H 4.308453 2.377004 3.467046 4.319479 3.238963 20 H 5.007999 4.421319 4.319596 3.467112 3.238992 21 H 5.415893 4.978350 3.742995 3.742831 1.098082 22 O 4.557128 4.465146 3.335101 2.388930 1.453609 23 O 3.930584 2.932430 2.388849 3.334783 1.453603 16 17 18 19 20 16 C 0.000000 17 C 1.375953 0.000000 18 H 2.999188 2.999174 0.000000 19 H 1.072503 2.254468 3.955543 0.000000 20 H 2.254484 1.072499 3.955521 2.857948 0.000000 21 H 3.015598 3.015588 1.861609 3.804077 3.804151 22 O 2.279018 1.409208 2.083012 3.303595 2.061692 23 O 1.409225 2.279016 2.083012 2.061692 3.303634 21 22 23 21 H 0.000000 22 O 2.078048 0.000000 23 O 2.078047 2.331495 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8911453 1.0906891 1.0171036 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9624384776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000120 0.000000 0.000184 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.887784497849E-02 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.37D-04 Max=7.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.12D-05 Max=4.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.56D-06 Max=8.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.48D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.91D-08 Max=1.00D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.29D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.85D-09 Max=1.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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 -0.000615668 -0.003795554 0.001492008 2 6 -0.000616208 0.003794899 0.001492358 3 6 0.015958995 0.005020617 0.008024326 4 6 0.000122254 -0.000016140 -0.000601000 5 6 0.000122196 0.000017551 -0.000600133 6 6 0.015967771 -0.005023901 0.008028607 7 1 -0.000635529 0.000238360 -0.000659499 8 1 -0.000635637 -0.000238253 -0.000659507 9 1 0.000411868 0.000190552 0.000338396 10 1 -0.000337687 -0.000125055 0.000385815 11 1 -0.000338014 0.000125036 0.000386159 12 1 0.000411564 -0.000190398 0.000338299 13 1 -0.000076859 -0.000037818 -0.000502970 14 1 -0.000076669 0.000038061 -0.000502708 15 6 -0.001360495 0.000000203 0.000798651 16 6 -0.014166519 0.004025648 -0.011223762 17 6 -0.014159412 -0.004023629 -0.011219905 18 1 -0.000061446 -0.000000188 0.000048621 19 1 0.001040659 -0.000272395 0.001236041 20 1 0.001041292 0.000271687 0.001237977 21 1 -0.000100655 0.000000063 0.000057641 22 8 -0.000948103 0.000488937 0.001053618 23 8 -0.000947699 -0.000488284 0.001050968 ------------------------------------------------------------------- Cartesian Forces: Max 0.015967771 RMS 0.004544533 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 = 0.000016869 at pt 45 Maximum DWI gradient std dev = 0.018756103 at pt 24 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 = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 0.51522 # 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 2.039164 -0.717167 -0.677036 2 6 0 2.039202 0.717266 -0.676911 3 6 0 1.162923 1.368272 0.142703 4 6 0 0.722438 0.770214 1.451944 5 6 0 0.722471 -0.770402 1.451841 6 6 0 1.162837 -1.368262 0.142466 7 1 0 2.615193 -1.240393 -1.433780 8 1 0 2.615262 1.240590 -1.433566 9 1 0 0.964507 2.434335 0.036898 10 1 0 1.431291 1.138506 2.225547 11 1 0 1.431439 -1.138770 2.225303 12 1 0 0.964422 -2.434316 0.036526 13 1 0 -0.271423 -1.161758 1.745397 14 1 0 -0.271507 1.161490 1.745432 15 6 0 -2.345441 0.000054 0.380746 16 6 0 -0.650987 -0.683880 -1.008937 17 6 0 -0.650990 0.683853 -1.008995 18 1 0 -2.200554 0.000116 1.468452 19 1 0 -0.306121 -1.433940 -1.692417 20 1 0 -0.305974 1.433880 -1.692428 21 1 0 -3.387197 0.000038 0.033715 22 8 0 -1.679422 1.166155 -0.177134 23 8 0 -1.679421 -1.166102 -0.177007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434433 0.000000 3 C 2.405997 1.365079 0.000000 4 C 2.911808 2.503736 1.505261 0.000000 5 C 2.503724 2.911790 2.545932 1.540617 0.000000 6 C 1.365085 2.405997 2.736534 2.545931 1.505265 7 H 1.085466 2.176475 3.376317 3.994053 3.482829 8 H 2.176474 1.085467 2.147141 3.482844 3.994036 9 H 3.405372 2.147748 1.089521 2.197783 3.511551 10 H 3.498288 2.995207 2.112594 1.112013 2.178297 11 H 2.995105 3.498155 3.270257 2.178299 1.112013 12 H 2.147753 3.405380 3.809245 3.511549 2.197786 13 H 3.377078 3.838918 3.320697 2.192348 1.107772 14 H 3.838867 3.377049 2.160808 1.107772 2.192349 15 C 4.567064 4.567070 3.773236 3.339536 3.339600 16 C 2.710753 3.051323 2.971174 3.171218 2.819450 17 C 3.051226 2.710818 2.255021 2.819572 3.171272 18 H 4.805499 4.805457 3.865546 3.022782 3.022920 19 H 2.654265 3.340580 3.657614 3.975328 3.374113 20 H 3.340313 2.654178 2.351524 3.374190 3.975297 21 H 5.519505 5.519530 4.752634 4.415161 4.415204 22 O 4.198176 3.778815 2.867416 2.929095 3.488968 23 O 3.778815 4.198230 3.821542 3.488800 2.928960 6 7 8 9 10 6 C 0.000000 7 H 2.147147 0.000000 8 H 3.376318 2.480983 0.000000 9 H 3.809229 4.288506 2.512426 0.000000 10 H 3.270349 4.522329 3.847248 2.585972 0.000000 11 H 2.112587 3.847140 4.522180 4.215948 2.277275 12 H 1.089524 2.512429 4.288517 4.868651 4.216021 13 H 2.160818 4.294869 4.920369 4.168738 2.901894 14 H 3.320615 4.920312 4.294848 2.463119 1.769339 15 C 3.773206 5.425781 5.425793 4.123071 4.354661 16 C 2.254787 3.340379 3.814745 3.664268 4.256626 17 C 2.971028 3.814593 3.340452 2.601521 3.873612 18 H 3.865630 5.757884 5.757827 4.241743 3.880647 19 H 2.351370 2.939120 3.969205 4.423638 4.998651 20 H 3.657354 3.968860 2.939045 2.367615 4.296029 21 H 4.752565 6.302451 6.302491 4.986295 5.414616 22 O 3.821498 5.080783 4.475318 2.940144 3.930671 23 O 2.867291 4.475344 5.080886 4.472053 4.556315 11 12 13 14 15 11 H 0.000000 12 H 2.585979 0.000000 13 H 1.769344 2.463119 0.000000 14 H 2.901981 4.168656 2.323248 0.000000 15 C 4.354783 4.123085 2.741100 2.740895 0.000000 16 C 3.873465 2.601262 2.821133 3.337056 2.295682 17 C 4.256660 3.664102 3.337218 2.821172 2.295676 18 H 3.880883 4.241926 2.268963 2.268640 1.097314 19 H 4.295901 2.367335 3.448746 4.307697 3.242401 20 H 4.998574 4.423361 4.307803 3.448806 3.242427 21 H 5.414720 4.986248 3.740009 3.739848 1.098037 22 O 4.556516 4.472018 3.331331 2.382961 1.454168 23 O 3.930558 2.940045 2.382879 3.331017 1.454163 16 17 18 19 20 16 C 0.000000 17 C 1.367733 0.000000 18 H 3.001077 3.001065 0.000000 19 H 1.071759 2.251898 3.954299 0.000000 20 H 2.251911 1.071754 3.954273 2.867819 0.000000 21 H 3.006943 3.006938 1.861878 3.811673 3.811746 22 O 2.274248 1.407935 2.083070 3.307950 2.062560 23 O 1.407949 2.274249 2.083069 2.062561 3.307985 21 22 23 21 H 0.000000 22 O 2.078649 0.000000 23 O 2.078650 2.332257 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852534 1.0862964 1.0133981 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6730075576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000105 0.000000 0.000193 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.120561441256E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.04D-04 Max=6.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.31D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.65D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.64D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.38D-06 Max=1.39D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.84D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.50D-08 Max=8.77D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.63D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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 -0.000180690 -0.003602090 0.001360140 2 6 -0.000181580 0.003601597 0.001360368 3 6 0.018425687 0.006094787 0.009777197 4 6 0.000540097 0.000044275 -0.000435997 5 6 0.000540016 -0.000043119 -0.000435138 6 6 0.018434841 -0.006098578 0.009781233 7 1 -0.000695990 0.000259676 -0.000747814 8 1 -0.000696000 -0.000259473 -0.000747759 9 1 0.000745405 0.000312245 0.000543018 10 1 -0.000490831 -0.000167272 0.000583455 11 1 -0.000491136 0.000167366 0.000584018 12 1 0.000745182 -0.000312210 0.000542902 13 1 -0.000111311 -0.000028761 -0.000688117 14 1 -0.000111097 0.000029017 -0.000687854 15 6 -0.001786806 0.000000322 0.001011760 16 6 -0.016634291 0.003581935 -0.013489745 17 6 -0.016626770 -0.003580512 -0.013484917 18 1 -0.000091703 -0.000000168 0.000064594 19 1 0.000994534 -0.000300199 0.001202812 20 1 0.000994705 0.000300129 0.001203286 21 1 -0.000139978 0.000000076 0.000076392 22 8 -0.001591166 0.000575757 0.001314661 23 8 -0.001591118 -0.000574798 0.001311506 ------------------------------------------------------------------- Cartesian Forces: Max 0.018434841 RMS 0.005306601 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 = 0.000011148 at pt 45 Maximum DWI gradient std dev = 0.010337731 at pt 47 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 = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 0.77283 # 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 2.039097 -0.720120 -0.675901 2 6 0 2.039134 0.720219 -0.675775 3 6 0 1.178900 1.373511 0.151191 4 6 0 0.723066 0.770268 1.451693 5 6 0 0.723098 -0.770455 1.451591 6 6 0 1.178821 -1.373505 0.150957 7 1 0 2.608429 -1.237960 -1.441487 8 1 0 2.608498 1.238159 -1.441272 9 1 0 0.973533 2.437936 0.043187 10 1 0 1.425858 1.136802 2.232280 11 1 0 1.426003 -1.137065 2.232042 12 1 0 0.973446 -2.437916 0.042815 13 1 0 -0.272781 -1.161950 1.737907 14 1 0 -0.272863 1.161684 1.737944 15 6 0 -2.347060 0.000054 0.381639 16 6 0 -0.665449 -0.680846 -1.020654 17 6 0 -0.665445 0.680821 -1.020708 18 1 0 -2.201586 0.000114 1.469168 19 1 0 -0.296511 -1.438083 -1.682240 20 1 0 -0.296364 1.438021 -1.682249 21 1 0 -3.388775 0.000039 0.034564 22 8 0 -1.680614 1.166528 -0.176267 23 8 0 -1.680613 -1.166473 -0.176142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440339 0.000000 3 C 2.409837 1.360393 0.000000 4 C 2.912018 2.502132 1.504325 0.000000 5 C 2.502121 2.912001 2.548605 1.540723 0.000000 6 C 1.360397 2.409835 2.747017 2.548605 1.504328 7 H 1.085550 2.178273 3.376383 3.994755 3.484671 8 H 2.178272 1.085552 2.144297 3.484685 3.994737 9 H 3.409667 2.145452 1.089422 2.197212 3.512847 10 H 3.504531 3.001072 2.109017 1.112466 2.177378 11 H 3.000976 3.504402 3.270167 2.177380 1.112466 12 H 2.145457 3.409674 3.818500 3.512844 2.197215 13 H 3.371418 3.835801 3.324697 2.192509 1.107709 14 H 3.835752 3.371389 2.161081 1.107710 2.192510 15 C 4.568962 4.568967 3.791026 3.341245 3.341310 16 C 2.726713 3.065403 2.999204 3.185311 2.836915 17 C 3.065302 2.726771 2.292330 2.837029 3.185360 18 H 4.806604 4.806562 3.879557 3.024405 3.024543 19 H 2.642584 3.335637 3.666520 3.967100 3.362473 20 H 3.335369 2.642495 2.354159 3.362547 3.967067 21 H 5.521339 5.521362 4.771130 4.416870 4.416914 22 O 4.200633 3.779580 2.885634 2.930009 3.489936 23 O 3.779581 4.200686 3.838682 3.489768 2.929875 6 7 8 9 10 6 C 0.000000 7 H 2.144302 0.000000 8 H 3.376383 2.476119 0.000000 9 H 3.818487 4.288281 2.513204 0.000000 10 H 3.270256 4.531504 3.860557 2.586441 0.000000 11 H 2.109008 3.860456 4.531360 4.216212 2.273867 12 H 1.089424 2.513208 4.288291 4.875853 4.216283 13 H 2.161091 4.291351 4.916245 4.169479 2.900696 14 H 3.324620 4.916189 4.291329 2.460594 1.769361 15 C 3.791004 5.423407 5.423418 4.133299 4.353387 16 C 2.292112 3.347500 3.818145 3.680329 4.273054 17 C 2.999061 3.817988 3.347567 2.627847 3.894021 18 H 3.879646 5.756820 5.756763 4.249444 3.877208 19 H 2.354014 2.921761 3.957197 4.428728 4.991999 20 H 3.666264 3.956850 2.921684 2.364233 4.287227 21 H 4.771069 6.299034 6.299073 4.997315 5.413213 22 O 3.838646 5.077227 4.472343 2.951124 3.930922 23 O 2.885518 4.472370 5.077330 4.481558 4.555846 11 12 13 14 15 11 H 0.000000 12 H 2.586453 0.000000 13 H 1.769366 2.460592 0.000000 14 H 2.900780 4.169398 2.323634 0.000000 15 C 4.353508 4.133311 2.737215 2.737013 0.000000 16 C 3.893884 2.627592 2.827597 3.340495 2.293003 17 C 4.273084 3.680159 3.340650 2.827634 2.293000 18 H 3.877441 4.249624 2.267796 2.267478 1.097216 19 H 4.287105 2.363952 3.431358 4.296162 3.245395 20 H 4.991922 4.428448 4.296262 3.431419 3.245418 21 H 5.413317 4.997266 3.736444 3.736286 1.098013 22 O 4.556046 4.481523 3.326839 2.376129 1.454672 23 O 3.930811 2.951024 2.376045 3.326530 1.454667 16 17 18 19 20 16 C 0.000000 17 C 1.361667 0.000000 18 H 3.003770 3.003759 0.000000 19 H 1.071083 2.250220 3.953365 0.000000 20 H 2.250230 1.071079 3.953337 2.876104 0.000000 21 H 2.998932 2.998931 1.862125 3.818077 3.818147 22 O 2.270758 1.406968 2.083120 3.311751 2.063453 23 O 1.406980 2.270760 2.083118 2.063454 3.311782 21 22 23 21 H 0.000000 22 O 2.079173 0.000000 23 O 2.079175 2.333001 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8787014 1.0814420 1.0093737 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3354478747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000088 0.000000 0.000199 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.155361967344E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.76D-04 Max=6.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.76D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.82D-06 Max=8.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.23D-06 Max=1.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.20D-07 Max=2.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.94D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.55D-09 Max=8.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000273813 -0.002987095 0.001087213 2 6 0.000272665 0.002986819 0.001087301 3 6 0.019083021 0.006441660 0.010520129 4 6 0.001003878 0.000106636 -0.000141118 5 6 0.001003935 -0.000105672 -0.000140126 6 6 0.019091921 -0.006445616 0.010524018 7 1 -0.000676446 0.000252828 -0.000741009 8 1 -0.000676414 -0.000252593 -0.000740914 9 1 0.001074963 0.000410301 0.000728522 10 1 -0.000617373 -0.000185742 0.000739829 11 1 -0.000617688 0.000185820 0.000740436 12 1 0.001074859 -0.000410339 0.000728432 13 1 -0.000132208 -0.000010114 -0.000828087 14 1 -0.000131987 0.000010370 -0.000827822 15 6 -0.002082296 0.000000396 0.001133130 16 6 -0.017428971 0.002741540 -0.014422224 17 6 -0.017421730 -0.002740212 -0.014417442 18 1 -0.000115658 -0.000000156 0.000074920 19 1 0.000773414 -0.000268852 0.001000977 20 1 0.000773180 0.000268724 0.001001027 21 1 -0.000170778 0.000000088 0.000093931 22 8 -0.002176872 0.000568179 0.001401182 23 8 -0.002177225 -0.000566968 0.001397695 ------------------------------------------------------------------- Cartesian Forces: Max 0.019091921 RMS 0.005550801 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 = 0.000006721 at pt 34 Maximum DWI gradient std dev = 0.007209790 at pt 47 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 = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 1.03046 # 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 2.039402 -0.722427 -0.675046 2 6 0 2.039439 0.722526 -0.674920 3 6 0 1.194693 1.378763 0.159900 4 6 0 0.724061 0.770365 1.451706 5 6 0 0.724094 -0.770552 1.451604 6 6 0 1.194621 -1.378760 0.159669 7 1 0 2.602174 -1.235684 -1.448698 8 1 0 2.602243 1.235885 -1.448483 9 1 0 0.985494 2.442258 0.051065 10 1 0 1.419444 1.135066 2.240236 11 1 0 1.419586 -1.135328 2.240004 12 1 0 0.985406 -2.442239 0.050692 13 1 0 -0.274280 -1.161951 1.729352 14 1 0 -0.274360 1.161688 1.729393 15 6 0 -2.348859 0.000054 0.382593 16 6 0 -0.679900 -0.678646 -1.032601 17 6 0 -0.679890 0.678621 -1.032651 18 1 0 -2.202798 0.000112 1.469945 19 1 0 -0.289712 -1.441443 -1.674351 20 1 0 -0.289568 1.441380 -1.674360 21 1 0 -3.390590 0.000040 0.035572 22 8 0 -1.682120 1.166866 -0.175406 23 8 0 -1.682120 -1.166811 -0.175283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444953 0.000000 3 C 2.413642 1.356897 0.000000 4 C 2.912322 2.501009 1.503464 0.000000 5 C 2.500999 2.912305 2.551376 1.540917 0.000000 6 C 1.356900 2.413640 2.757523 2.551377 1.503466 7 H 1.085671 2.179447 3.376970 3.995483 3.486443 8 H 2.179445 1.085673 2.142080 3.486455 3.995465 9 H 3.413677 2.143673 1.089326 2.196672 3.514539 10 H 3.511908 3.008774 2.106585 1.112809 2.176426 11 H 3.008683 3.511783 3.270790 2.176427 1.112809 12 H 2.143678 3.413683 3.828288 3.514536 2.196674 13 H 3.365626 3.832111 3.328106 2.192628 1.107740 14 H 3.832063 3.365598 2.160682 1.107740 2.192630 15 C 4.571369 4.571373 3.808830 3.343534 3.343599 16 C 2.743057 3.079938 3.028050 3.200394 2.854981 17 C 3.079833 2.743110 2.329472 2.855088 3.200437 18 H 4.808255 4.808212 3.893564 3.026571 3.026707 19 H 2.634457 3.332651 3.677159 3.961321 3.354026 20 H 3.332385 2.634370 2.360394 3.354101 3.961288 21 H 5.523744 5.523767 4.789693 4.419185 4.419229 22 O 4.203427 3.781131 2.904029 2.931623 3.491506 23 O 3.781133 4.203478 3.855949 3.491339 2.931492 6 7 8 9 10 6 C 0.000000 7 H 2.142083 0.000000 8 H 3.376969 2.471569 0.000000 9 H 3.828278 4.288380 2.513535 0.000000 10 H 3.270875 4.541755 3.875026 2.586413 0.000000 11 H 2.106575 3.874933 4.541615 4.216517 2.270394 12 H 1.089327 2.513540 4.288389 4.884497 4.216586 13 H 2.160690 4.287124 4.911480 4.170612 2.899308 14 H 3.328034 4.911425 4.287102 2.458429 1.769362 15 C 3.808815 5.421568 5.421579 4.146345 4.351918 16 C 2.329269 3.354912 3.822414 3.699717 4.290484 17 C 3.027910 3.822251 3.354975 2.656758 3.915014 18 H 3.893658 5.756165 5.756108 4.259402 3.873255 19 H 2.360255 2.907964 3.947468 4.436930 4.988346 20 H 3.676911 3.947121 2.907889 2.367410 4.282361 21 H 4.789640 6.296292 6.296331 5.011465 5.411585 22 O 3.855921 5.074317 4.470040 2.965481 3.931417 23 O 2.903920 4.470067 5.074421 4.493637 4.555553 11 12 13 14 15 11 H 0.000000 12 H 2.586429 0.000000 13 H 1.769366 2.458424 0.000000 14 H 2.899389 4.170532 2.323639 0.000000 15 C 4.352039 4.146357 2.732745 2.732546 0.000000 16 C 3.914887 2.656507 2.833107 3.343636 2.291033 17 C 4.290511 3.699542 3.343784 2.833142 2.291031 18 H 3.873485 4.259579 2.266465 2.266152 1.097118 19 H 4.282239 2.367127 3.415194 4.285090 3.247926 20 H 4.988274 4.436650 4.285187 3.415258 3.247946 21 H 5.411689 5.011417 3.732359 3.732204 1.098011 22 O 4.555753 4.493602 3.321672 2.368559 1.455112 23 O 3.931307 2.965380 2.368474 3.321367 1.455108 16 17 18 19 20 16 C 0.000000 17 C 1.357267 0.000000 18 H 3.007103 3.007094 0.000000 19 H 1.070490 2.249153 3.952794 0.000000 20 H 2.249161 1.070487 3.952766 2.882824 0.000000 21 H 2.991563 2.991566 1.862331 3.823239 3.823306 22 O 2.268291 1.406314 2.083170 3.314953 2.064321 23 O 1.406323 2.268295 2.083169 2.064323 3.314980 21 22 23 21 H 0.000000 22 O 2.079631 0.000000 23 O 2.079632 2.333676 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716997 1.0761896 1.0051024 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9586260600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000073 0.000000 0.000200 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.190718390301E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.55D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.66D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.18D-05 Max=3.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.13D-06 Max=7.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.11D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.77D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.48D-08 Max=3.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.11D-09 Max=5.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000614508 -0.002323957 0.000821937 2 6 0.000613216 0.002323862 0.000821859 3 6 0.018771141 0.006273090 0.010586418 4 6 0.001432564 0.000152435 0.000189030 5 6 0.001432735 -0.000151682 0.000190138 6 6 0.018779438 -0.006276924 0.010590069 7 1 -0.000613643 0.000230586 -0.000680620 8 1 -0.000613600 -0.000230348 -0.000680521 9 1 0.001358339 0.000475228 0.000878548 10 1 -0.000709896 -0.000180488 0.000842055 11 1 -0.000710204 0.000180548 0.000842678 12 1 0.001358352 -0.000475333 0.000878496 13 1 -0.000139061 0.000012628 -0.000922969 14 1 -0.000138840 -0.000012378 -0.000922712 15 6 -0.002273215 0.000000424 0.001183755 16 6 -0.017261302 0.001952014 -0.014474232 17 6 -0.017254908 -0.001950931 -0.014469771 18 1 -0.000130893 -0.000000145 0.000080035 19 1 0.000490798 -0.000215084 0.000733213 20 1 0.000490404 0.000214962 0.000733031 21 1 -0.000194211 0.000000100 0.000111075 22 8 -0.002650489 0.000488267 0.001336099 23 8 -0.002651234 -0.000486874 0.001332387 ------------------------------------------------------------------- Cartesian Forces: Max 0.018779438 RMS 0.005497550 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 = 0.000004031 at pt 34 Maximum DWI gradient std dev = 0.005234000 at pt 47 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 = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 1.28810 # 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 2.039975 -0.724223 -0.674401 2 6 0 2.040010 0.724322 -0.674275 3 6 0 1.210331 1.383869 0.168705 4 6 0 0.725419 0.770493 1.451988 5 6 0 0.725451 -0.770679 1.451888 6 6 0 1.210266 -1.383869 0.168477 7 1 0 2.596502 -1.233598 -1.455305 8 1 0 2.596571 1.233801 -1.455088 9 1 0 1.000288 2.447167 0.060453 10 1 0 1.412148 1.133445 2.249187 11 1 0 1.412287 -1.133708 2.248961 12 1 0 1.000201 -2.447149 0.060079 13 1 0 -0.275851 -1.161739 1.719840 14 1 0 -0.275928 1.161479 1.719883 15 6 0 -2.350830 0.000055 0.383592 16 6 0 -0.694292 -0.677059 -1.044640 17 6 0 -0.694278 0.677035 -1.044687 18 1 0 -2.204148 0.000111 1.470766 19 1 0 -0.285725 -1.444079 -1.668830 20 1 0 -0.285586 1.444014 -1.668842 21 1 0 -3.392648 0.000041 0.036775 22 8 0 -1.683927 1.167145 -0.174604 23 8 0 -1.683927 -1.167089 -0.174483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448545 0.000000 3 C 2.417269 1.354247 0.000000 4 C 2.912690 2.500256 1.502726 0.000000 5 C 2.500247 2.912673 2.554162 1.541171 0.000000 6 C 1.354250 2.417266 2.767737 2.554163 1.502728 7 H 1.085816 2.180170 3.377871 3.996209 3.488108 8 H 2.180168 1.085817 2.140301 3.488117 3.996191 9 H 3.417408 2.142205 1.089238 2.196170 3.516555 10 H 3.520293 3.017984 2.105196 1.113040 2.175529 11 H 3.017899 3.520174 3.272070 2.175530 1.113041 12 H 2.142210 3.417413 3.838314 3.516552 2.196172 13 H 3.359592 3.827823 3.330897 2.192671 1.107850 14 H 3.827776 3.359564 2.159762 1.107850 2.192672 15 C 4.574177 4.574180 3.826615 3.346394 3.346459 16 C 2.759623 3.094745 3.057322 3.216230 2.873515 17 C 3.094636 2.759669 2.366319 2.873614 3.216269 18 H 4.810299 4.810256 3.907533 3.029224 3.029360 19 H 2.629822 3.331688 3.689445 3.958061 3.348855 20 H 3.331426 2.629737 2.370224 3.348931 3.958032 21 H 5.526637 5.526658 4.808305 4.422092 4.422137 22 O 4.206485 3.783315 2.922594 2.933953 3.493671 23 O 3.783317 4.206535 3.873227 3.493505 2.933825 6 7 8 9 10 6 C 0.000000 7 H 2.140304 0.000000 8 H 3.377870 2.467399 0.000000 9 H 3.838306 4.288759 2.513412 0.000000 10 H 3.272152 4.552894 3.890319 2.585740 0.000000 11 H 2.105186 3.890235 4.552758 4.216868 2.267153 12 H 1.089240 2.513419 4.288768 4.894316 4.216936 13 H 2.159771 4.282186 4.906077 4.172086 2.897830 14 H 3.330829 4.906023 4.282163 2.456711 1.769336 15 C 3.826607 5.420289 5.420301 4.162063 4.350290 16 C 2.366131 3.362694 3.827484 3.722045 4.308632 17 C 3.057184 3.827317 3.362753 2.688170 3.936362 18 H 3.907631 5.755881 5.755825 4.271473 3.868848 19 H 2.370087 2.897780 3.940097 4.448151 4.987712 20 H 3.689205 3.939751 2.897708 2.377025 4.281320 21 H 4.808260 6.294290 6.294328 5.028606 5.409754 22 O 3.873206 5.072064 4.468417 2.983072 3.932121 23 O 2.922493 4.468445 5.072168 4.508110 4.555471 11 12 13 14 15 11 H 0.000000 12 H 2.585759 0.000000 13 H 1.769340 2.456703 0.000000 14 H 2.897909 4.172008 2.323218 0.000000 15 C 4.350410 4.162076 2.727794 2.727599 0.000000 16 C 3.936243 2.687923 2.837667 3.346316 2.289639 17 C 4.308657 3.721867 3.346458 2.837701 2.289639 18 H 3.869074 4.271648 2.265009 2.264700 1.097025 19 H 4.281199 2.376738 3.400426 4.274623 3.250019 20 H 4.987645 4.447873 4.274717 3.400496 3.250037 21 H 5.409857 5.028559 3.727850 3.727698 1.098029 22 O 4.555670 4.508075 3.315916 2.360418 1.455487 23 O 3.932015 2.982971 2.360332 3.315616 1.455484 16 17 18 19 20 16 C 0.000000 17 C 1.354093 0.000000 18 H 3.010895 3.010887 0.000000 19 H 1.069982 2.248465 3.952607 0.000000 20 H 2.248471 1.069979 3.952578 2.888093 0.000000 21 H 2.984803 2.984809 1.862488 3.827211 3.827273 22 O 2.266589 1.405936 2.083229 3.317555 2.065129 23 O 1.405944 2.266595 2.083227 2.065131 3.317578 21 22 23 21 H 0.000000 22 O 2.080034 0.000000 23 O 2.080036 2.334234 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644434 1.0706013 1.0006447 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5514070793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000061 0.000000 0.000197 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.225266045312E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.38D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.56D-06 Max=6.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.59D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.78D-08 Max=3.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=5.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000829189 -0.001751953 0.000603725 2 6 0.000827846 0.001752000 0.000603460 3 6 0.017952854 0.005784999 0.010242183 4 6 0.001788953 0.000175999 0.000497830 5 6 0.001789207 -0.000175452 0.000499021 6 6 0.017960358 -0.005788541 0.010245523 7 1 -0.000530442 0.000200880 -0.000595111 8 1 -0.000530407 -0.000200659 -0.000595027 9 1 0.001575412 0.000506566 0.000987580 10 1 -0.000766695 -0.000157441 0.000891410 11 1 -0.000766991 0.000157487 0.000892021 12 1 0.001575532 -0.000506722 0.000987572 13 1 -0.000132950 0.000035117 -0.000976362 14 1 -0.000132738 -0.000034881 -0.000976120 15 6 -0.002383063 0.000000430 0.001182215 16 6 -0.016565873 0.001344254 -0.013964826 17 6 -0.016560561 -0.001343442 -0.013960892 18 1 -0.000136650 -0.000000133 0.000080643 19 1 0.000213680 -0.000159631 0.000461771 20 1 0.000213237 0.000159526 0.000461482 21 1 -0.000211262 0.000000108 0.000127611 22 8 -0.003003766 0.000363458 0.001154075 23 8 -0.003004869 -0.000361967 0.001150215 ------------------------------------------------------------------- Cartesian Forces: Max 0.017960358 RMS 0.005276942 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 = 0.000002427 at pt 34 Maximum DWI gradient std dev = 0.003939795 at pt 47 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 = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 1.54575 # 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 2.040738 -0.725623 -0.673916 2 6 0 2.040773 0.725722 -0.673791 3 6 0 1.225837 1.388711 0.177527 4 6 0 0.727123 0.770636 1.452535 5 6 0 0.727156 -0.770821 1.452435 6 6 0 1.225779 -1.388714 0.177302 7 1 0 2.591465 -1.231724 -1.461250 8 1 0 2.591534 1.231930 -1.461033 9 1 0 1.017705 2.452506 0.071232 10 1 0 1.404110 1.132059 2.258886 11 1 0 1.404246 -1.132321 2.258666 12 1 0 1.017620 -2.452490 0.070858 13 1 0 -0.277410 -1.161313 1.709503 14 1 0 -0.277485 1.161054 1.709548 15 6 0 -2.352966 0.000055 0.384623 16 6 0 -0.708602 -0.675909 -1.056649 17 6 0 -0.708583 0.675886 -1.056693 18 1 0 -2.205576 0.000110 1.471611 19 1 0 -0.284395 -1.446080 -1.665609 20 1 0 -0.284261 1.446014 -1.665624 21 1 0 -3.394952 0.000042 0.038206 22 8 0 -1.686019 1.167348 -0.173913 23 8 0 -1.686020 -1.167290 -0.173795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451345 0.000000 3 C 2.420626 1.352190 0.000000 4 C 2.913103 2.499791 1.502125 0.000000 5 C 2.499783 2.913086 2.556884 1.541457 0.000000 6 C 1.352191 2.420623 2.777426 2.556887 1.502126 7 H 1.085971 2.180585 3.378936 3.996919 3.489648 8 H 2.180583 1.085972 2.138829 3.489656 3.996901 9 H 3.420870 2.140914 1.089164 2.195706 3.518804 10 H 3.529533 3.028372 2.104687 1.113166 2.174760 11 H 3.028294 3.529418 3.273923 2.174761 1.113167 12 H 2.140918 3.420874 3.848320 3.518801 2.195708 13 H 3.353256 3.822952 3.333066 2.192611 1.108025 14 H 3.822906 3.353228 2.158447 1.108025 2.192613 15 C 4.577308 4.577311 3.844358 3.349803 3.349869 16 C 2.776297 3.109696 3.086730 3.232615 2.892389 17 C 3.109584 2.776339 2.402791 2.892482 3.232651 18 H 4.812604 4.812560 3.921411 3.032292 3.032427 19 H 2.628452 3.332691 3.703241 3.957249 3.346851 20 H 3.332434 2.628371 2.383461 3.346931 3.957223 21 H 5.529958 5.529978 4.826957 4.425567 4.425613 22 O 4.209758 3.786012 2.941330 2.937000 3.496415 23 O 3.786016 4.209807 3.890435 3.496250 2.936874 6 7 8 9 10 6 C 0.000000 7 H 2.138831 0.000000 8 H 3.378936 2.463654 0.000000 9 H 3.848314 4.289379 2.512883 0.000000 10 H 3.274002 4.564723 3.906116 2.584322 0.000000 11 H 2.104677 3.906040 4.564591 4.217258 2.264379 12 H 1.089165 2.512890 4.289388 4.904997 4.217325 13 H 2.158455 4.276573 4.900077 4.173841 2.896357 14 H 3.333002 4.900023 4.276550 2.455493 1.769286 15 C 3.844356 5.419587 5.419598 4.180210 4.348553 16 C 2.402614 3.370916 3.833311 3.746897 4.327247 17 C 3.086596 3.833140 3.370972 2.721887 3.957857 18 H 3.921512 5.755926 5.755871 4.285423 3.864058 19 H 2.383325 2.891069 3.935042 4.462181 4.989941 20 H 3.703009 3.934698 2.891001 2.392658 4.283799 21 H 4.826919 6.293076 6.293114 5.048487 5.407761 22 O 3.890420 5.070468 4.467473 3.003640 3.933021 23 O 2.941236 4.467501 5.070573 4.524721 4.555639 11 12 13 14 15 11 H 0.000000 12 H 2.584343 0.000000 13 H 1.769290 2.455483 0.000000 14 H 2.896432 4.173764 2.322367 0.000000 15 C 4.348673 4.180225 2.722502 2.722310 0.000000 16 C 3.957746 2.721646 2.841327 3.348454 2.288695 17 C 4.327270 3.746717 3.348589 2.841360 2.288697 18 H 3.864281 4.285597 2.263475 2.263171 1.096935 19 H 4.283678 2.392368 3.387112 4.264843 3.251730 20 H 4.989881 4.461905 4.264936 3.387186 3.251745 21 H 5.407865 5.048443 3.723043 3.722894 1.098062 22 O 4.555838 4.524688 3.309697 2.351900 1.455800 23 O 3.932917 3.003542 2.351815 3.309402 1.455796 16 17 18 19 20 16 C 0.000000 17 C 1.351795 0.000000 18 H 3.014968 3.014959 0.000000 19 H 1.069555 2.247989 3.952790 0.000000 20 H 2.247993 1.069553 3.952762 2.892094 0.000000 21 H 2.978606 2.978615 1.862597 3.830120 3.830179 22 O 2.265428 1.405779 2.083298 3.319595 2.065861 23 O 1.405785 2.265434 2.083296 2.065862 3.319614 21 22 23 21 H 0.000000 22 O 2.080396 0.000000 23 O 2.080399 2.334638 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570961 1.0647317 0.9960463 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1216372843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000054 0.000000 0.000193 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.258258991639E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=1.54D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=3.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.08D-06 Max=6.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.46D-07 Max=8.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.52D-07 Max=1.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.69D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.37D-09 Max=4.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000947220 -0.001300032 0.000430854 2 6 0.000945865 0.001300179 0.000430427 3 6 0.016881751 0.005131350 0.009675079 4 6 0.002062269 0.000178987 0.000757516 5 6 0.002062569 -0.000178622 0.000758737 6 6 0.016888386 -0.005134495 0.009678101 7 1 -0.000441408 0.000168705 -0.000502859 8 1 -0.000441387 -0.000168510 -0.000502811 9 1 0.001720954 0.000507862 0.001056481 10 1 -0.000790119 -0.000124805 0.000896476 11 1 -0.000790397 0.000124834 0.000897050 12 1 0.001721153 -0.000508068 0.001056506 13 1 -0.000116058 0.000054382 -0.000993641 14 1 -0.000115865 -0.000054168 -0.000993421 15 6 -0.002430901 0.000000405 0.001143379 16 6 -0.015596765 0.000913767 -0.013117846 17 6 -0.015592591 -0.000913193 -0.013114526 18 1 -0.000133485 -0.000000124 0.000077690 19 1 -0.000024936 -0.000111946 0.000220739 20 1 -0.000025367 0.000111872 0.000220417 21 1 -0.000222955 0.000000116 0.000143113 22 8 -0.003253244 0.000221808 0.000893219 23 8 -0.003254691 -0.000220305 0.000889321 ------------------------------------------------------------------- Cartesian Forces: Max 0.016888386 RMS 0.004967116 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 = 0.000001451 at pt 34 Maximum DWI gradient std dev = 0.003090591 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 = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.80342 # 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 2.041643 -0.726718 -0.673560 2 6 0 2.041676 0.726817 -0.673435 3 6 0 1.241234 1.393214 0.186323 4 6 0 0.729157 0.770781 1.453331 5 6 0 0.729190 -0.770967 1.453232 6 6 0 1.241181 -1.393219 0.186101 7 1 0 2.587081 -1.230076 -1.466528 8 1 0 2.587151 1.230283 -1.466310 9 1 0 1.037464 2.458110 0.083259 10 1 0 1.395492 1.130978 2.269096 11 1 0 1.395626 -1.131240 2.268883 12 1 0 1.037381 -2.458096 0.082886 13 1 0 -0.278870 -1.160686 1.698495 14 1 0 -0.278943 1.160430 1.698542 15 6 0 -2.355261 0.000056 0.385670 16 6 0 -0.722819 -0.675068 -1.068531 17 6 0 -0.722797 0.675045 -1.068572 18 1 0 -2.207015 0.000108 1.472458 19 1 0 -0.285474 -1.447553 -1.664509 20 1 0 -0.285345 1.447486 -1.664527 21 1 0 -3.397506 0.000044 0.039893 22 8 0 -1.688391 1.167463 -0.173381 23 8 0 -1.688393 -1.167405 -0.173266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453535 0.000000 3 C 2.423667 1.350547 0.000000 4 C 2.913552 2.499554 1.501650 0.000000 5 C 2.499547 2.913536 2.559477 1.541748 0.000000 6 C 1.350548 2.423664 2.786433 2.559480 1.501651 7 H 1.086127 2.180801 3.380069 3.997610 3.491066 8 H 2.180800 1.086127 2.137577 3.491073 3.997593 9 H 3.424074 2.139720 1.089105 2.195274 3.521192 10 H 3.539459 3.039637 2.104877 1.113201 2.174163 11 H 3.039563 3.539349 3.276241 2.174164 1.113202 12 H 2.139725 3.424077 3.858088 3.521189 2.195277 13 H 3.346603 3.817546 3.334634 2.192440 1.108251 14 H 3.817501 3.346576 2.156834 1.108251 2.192442 15 C 4.580712 4.580713 3.862047 3.353737 3.353804 16 C 2.793012 3.124710 3.116080 3.249385 2.911497 17 C 3.124596 2.793049 2.438841 2.911585 3.249417 18 H 4.815055 4.815011 3.935137 3.035689 3.035824 19 H 2.630030 3.335527 3.718383 3.958713 3.347779 20 H 3.335273 2.629953 2.399799 3.347862 3.958691 21 H 5.533673 5.533691 4.845645 4.429581 4.429628 22 O 4.213224 3.789145 2.960246 2.940763 3.499726 23 O 3.789151 4.213272 3.907530 3.499562 2.940641 6 7 8 9 10 6 C 0.000000 7 H 2.137580 0.000000 8 H 3.380069 2.460359 0.000000 9 H 3.858085 4.290206 2.512022 0.000000 10 H 3.276317 4.577046 3.922139 2.582121 0.000000 11 H 2.104867 3.922070 4.576920 4.217661 2.262218 12 H 1.089105 2.512029 4.290214 4.916206 4.217726 13 H 2.156841 4.270347 4.893547 4.175813 2.894961 14 H 3.334574 4.893494 4.270324 2.454799 1.769218 15 C 3.862051 5.419466 5.419477 4.200484 4.346772 16 C 2.438675 3.379626 3.839856 3.773860 4.346124 17 C 3.115948 3.839681 3.379680 2.757635 3.979328 18 H 3.935242 5.756244 5.756189 4.300964 3.858958 19 H 2.399664 2.887572 3.932183 4.478734 4.994770 20 H 3.718160 3.931841 2.887508 2.413698 4.289380 21 H 4.845614 6.292677 6.292715 5.070792 5.405663 22 O 3.907521 5.069526 4.467200 3.026866 3.934128 23 O 2.960159 4.467230 5.069631 4.543177 4.556100 11 12 13 14 15 11 H 0.000000 12 H 2.582145 0.000000 13 H 1.769222 2.454788 0.000000 14 H 2.895034 4.175738 2.321117 0.000000 15 C 4.346892 4.200501 2.717025 2.716836 0.000000 16 C 3.979225 2.757399 2.844178 3.350041 2.288091 17 C 4.346146 3.773679 3.350170 2.844209 2.288093 18 H 3.859179 4.301138 2.261919 2.261619 1.096852 19 H 4.289257 2.413407 3.375223 4.255788 3.253125 20 H 4.994717 4.478462 4.255880 3.375304 3.253139 21 H 5.405767 5.070752 3.718083 3.717936 1.098106 22 O 4.556298 4.543148 3.303172 2.343222 1.456054 23 O 3.934027 3.026771 2.343136 3.302882 1.456051 16 17 18 19 20 16 C 0.000000 17 C 1.350114 0.000000 18 H 3.019160 3.019151 0.000000 19 H 1.069202 2.247624 3.953303 0.000000 20 H 2.247627 1.069201 3.953276 2.895039 0.000000 21 H 2.972933 2.972943 1.862662 3.832136 3.832190 22 O 2.264630 1.405779 2.083380 3.321137 2.066511 23 O 1.405785 2.264635 2.083377 2.066512 3.321153 21 22 23 21 H 0.000000 22 O 2.080728 0.000000 23 O 2.080730 2.334868 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8497844 1.0586250 0.9913384 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.6756383768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000054 0.000000 0.000187 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.289306465346E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.69D-06 Max=5.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.84D-07 Max=7.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.48D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.65D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.001001695 -0.000957481 0.000294321 2 6 0.001000377 0.000957700 0.000293731 3 6 0.015701338 0.004419125 0.009004193 4 6 0.002256237 0.000166693 0.000959107 5 6 0.002256542 -0.000166484 0.000960313 6 6 0.015707109 -0.004421859 0.009006884 7 1 -0.000355801 0.000137207 -0.000414875 8 1 -0.000355805 -0.000137044 -0.000414861 9 1 0.001798808 0.000484790 0.001089146 10 1 -0.000784817 -0.000090117 0.000868373 11 1 -0.000785072 0.000090133 0.000868896 12 1 0.001799067 -0.000485018 0.001089203 13 1 -0.000091090 0.000068786 -0.000980948 14 1 -0.000090918 -0.000068594 -0.000980754 15 6 -0.002431582 0.000000382 0.001078674 16 6 -0.014500149 0.000620041 -0.012088340 17 6 -0.014497015 -0.000619651 -0.012085686 18 1 -0.000122789 -0.000000115 0.000072024 19 1 -0.000213208 -0.000075025 0.000025148 20 1 -0.000213608 0.000074970 0.000024831 21 1 -0.000230196 0.000000118 0.000157252 22 8 -0.003423703 0.000086624 0.000588632 23 8 -0.003425419 -0.000085182 0.000584738 ------------------------------------------------------------------- Cartesian Forces: Max 0.015707109 RMS 0.004615804 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 = 0.000000842 at pt 34 Maximum DWI gradient std dev = 0.002567376 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.06110 # 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 2.042659 -0.727578 -0.673312 2 6 0 2.042691 0.727677 -0.673188 3 6 0 1.256542 1.397330 0.195076 4 6 0 0.731505 0.770918 1.454358 5 6 0 0.731538 -0.771103 1.454261 6 6 0 1.256495 -1.397338 0.194856 7 1 0 2.583342 -1.228656 -1.471169 8 1 0 2.583411 1.228865 -1.470952 9 1 0 1.059247 2.463814 0.096375 10 1 0 1.386467 1.130228 2.279615 11 1 0 1.386597 -1.130490 2.279408 12 1 0 1.059167 -2.463803 0.096003 13 1 0 -0.280144 -1.159889 1.686975 14 1 0 -0.280214 1.159634 1.687025 15 6 0 -2.357707 0.000056 0.386722 16 6 0 -0.736938 -0.674445 -1.080210 17 6 0 -0.736913 0.674423 -1.080248 18 1 0 -2.208395 0.000107 1.473285 19 1 0 -0.288674 -1.448606 -1.665286 20 1 0 -0.288549 1.448538 -1.665307 21 1 0 -3.400313 0.000045 0.041867 22 8 0 -1.691046 1.167492 -0.173048 23 8 0 -1.691049 -1.167433 -0.172936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455254 0.000000 3 C 2.426377 1.349202 0.000000 4 C 2.914034 2.499506 1.501282 0.000000 5 C 2.499500 2.914018 2.561889 1.542020 0.000000 6 C 1.349203 2.426374 2.794668 2.561892 1.501283 7 H 1.086275 2.180898 3.381208 3.998288 3.492374 8 H 2.180897 1.086276 2.136494 3.492379 3.998272 9 H 3.427025 2.138589 1.089062 2.194865 3.523625 10 H 3.549902 3.051511 2.105594 1.113161 2.173752 11 H 3.051444 3.549798 3.278906 2.173753 1.113161 12 H 2.138593 3.427027 3.867443 3.523621 2.194867 13 H 3.339650 3.811671 3.335646 2.192158 1.108517 14 H 3.811627 3.339622 2.155001 1.108517 2.192161 15 C 4.584359 4.584359 3.879678 3.358171 3.358238 16 C 2.809723 3.139737 3.145245 3.266410 2.930752 17 C 3.139621 2.809756 2.474451 2.930835 3.266440 18 H 4.817558 4.817514 3.948651 3.039329 3.039463 19 H 2.634200 3.340019 3.734701 3.962226 3.351331 20 H 3.339770 2.634126 2.418875 3.351416 3.962208 21 H 5.537766 5.537783 4.864378 4.434106 4.434154 22 O 4.216884 3.792673 2.979365 2.945246 3.503598 23 O 3.792681 4.216931 3.924505 3.503435 2.945128 6 7 8 9 10 6 C 0.000000 7 H 2.136497 0.000000 8 H 3.381208 2.457521 0.000000 9 H 3.867441 4.291200 2.510914 0.000000 10 H 3.278978 4.589687 3.938166 2.579158 0.000000 11 H 2.105585 3.938104 4.589566 4.218034 2.260718 12 H 1.089063 2.510921 4.291208 4.927617 4.218097 13 H 2.155008 4.263585 4.886573 4.177941 2.893691 14 H 3.335588 4.886519 4.263561 2.454629 1.769139 15 C 3.879688 5.419913 5.419924 4.222556 4.345017 16 C 2.474296 3.388842 3.847075 3.802538 4.365101 17 C 3.145117 3.846897 3.388895 2.795095 4.000647 18 H 3.948759 5.756771 5.756717 4.317779 3.853618 19 H 2.418740 2.886959 3.931347 4.497485 5.001872 20 H 3.734485 3.931007 2.886899 2.439439 4.297605 21 H 4.864354 6.293099 6.293136 5.095174 5.403525 22 O 3.924501 5.069224 4.467584 3.052400 3.935483 23 O 2.979286 4.467614 5.069330 4.563180 4.556902 11 12 13 14 15 11 H 0.000000 12 H 2.579184 0.000000 13 H 1.769143 2.454616 0.000000 14 H 2.893760 4.177869 2.319523 0.000000 15 C 4.345137 4.222576 2.711531 2.711344 0.000000 16 C 4.000551 2.794865 2.846336 3.351123 2.287736 17 C 4.365122 3.802358 3.351248 2.846367 2.287738 18 H 3.853837 4.317954 2.260400 2.260104 1.096775 19 H 4.297481 2.439147 3.364682 4.247467 3.254268 20 H 5.001827 4.497217 4.247559 3.364768 3.254280 21 H 5.403629 5.095139 3.713123 3.712978 1.098158 22 O 4.557099 4.563153 3.296518 2.334604 1.456258 23 O 3.935386 3.052310 2.334519 3.296233 1.456255 16 17 18 19 20 16 C 0.000000 17 C 1.348868 0.000000 18 H 3.023333 3.023325 0.000000 19 H 1.068916 2.247318 3.954078 0.000000 20 H 2.247320 1.068915 3.954052 2.897144 0.000000 21 H 2.967753 2.967764 1.862693 3.833439 3.833490 22 O 2.264067 1.405881 2.083471 3.322258 2.067080 23 O 1.405885 2.264073 2.083468 2.067081 3.322271 21 22 23 21 H 0.000000 22 O 2.081037 0.000000 23 O 2.081040 2.334925 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8426002 1.0523146 0.9865388 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.2181637264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000059 0.000000 0.000182 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.318225197962E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.12D-05 Max=1.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.66D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=4.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.26D-07 Max=7.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.43D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.56D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=3.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.001018542 -0.000703430 0.000187524 2 6 0.001017282 0.000703694 0.000186809 3 6 0.014494411 0.003716506 0.008299354 4 6 0.002381886 0.000145190 0.001104302 5 6 0.002382168 -0.000145104 0.001105454 6 6 0.014499371 -0.003718839 0.008301737 7 1 -0.000279178 0.000108370 -0.000336824 8 1 -0.000279207 -0.000108239 -0.000336846 9 1 0.001817730 0.000443763 0.001090740 10 1 -0.000756433 -0.000058717 0.000817878 11 1 -0.000756662 0.000058721 0.000818341 12 1 0.001818025 -0.000444002 0.001090817 13 1 -0.000060861 0.000077783 -0.000944668 14 1 -0.000060709 -0.000077614 -0.000944502 15 6 -0.002396777 0.000000351 0.000997010 16 6 -0.013359959 0.000422596 -0.010981350 17 6 -0.013357714 -0.000422328 -0.010979312 18 1 -0.000106403 -0.000000106 0.000064422 19 1 -0.000351121 -0.000048463 -0.000122077 20 1 -0.000351483 0.000048429 -0.000122376 21 1 -0.000233779 0.000000120 0.000169833 22 8 -0.003538599 -0.000026480 0.000268773 23 8 -0.003540532 0.000027800 0.000264962 ------------------------------------------------------------------- Cartesian Forces: Max 0.014499371 RMS 0.004252087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000455 at pt 34 Maximum DWI gradient std dev = 0.002306087 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.31878 # 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 2.043774 -0.728255 -0.673156 2 6 0 2.043804 0.728354 -0.673033 3 6 0 1.271783 1.401037 0.203780 4 6 0 0.734155 0.771037 1.455600 5 6 0 0.734188 -0.771222 1.455504 6 6 0 1.271741 -1.401048 0.203563 7 1 0 2.580206 -1.227460 -1.475232 8 1 0 2.580275 1.227671 -1.475014 9 1 0 1.082727 2.469465 0.110415 10 1 0 1.377205 1.129795 2.290275 11 1 0 1.377333 -1.130057 2.290074 12 1 0 1.082652 -2.469457 0.110044 13 1 0 -0.281145 -1.158957 1.675103 14 1 0 -0.281214 1.158704 1.675154 15 6 0 -2.360303 0.000056 0.387765 16 6 0 -0.750957 -0.673977 -1.091630 17 6 0 -0.750931 0.673954 -1.091667 18 1 0 -2.209649 0.000106 1.474073 19 1 0 -0.293700 -1.449339 -1.667668 20 1 0 -0.293580 1.449270 -1.667692 21 1 0 -3.403377 0.000047 0.044155 22 8 0 -1.693997 1.167443 -0.172950 23 8 0 -1.694002 -1.167382 -0.172841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456610 0.000000 3 C 2.428759 1.348080 0.000000 4 C 2.914546 2.499616 1.500999 0.000000 5 C 2.499611 2.914531 2.564085 1.542259 0.000000 6 C 1.348081 2.428756 2.802085 2.564088 1.500999 7 H 1.086412 2.180931 3.382314 3.998959 3.493587 8 H 2.180930 1.086413 2.135546 3.493590 3.998943 9 H 3.429725 2.137505 1.089035 2.194466 3.526017 10 H 3.560701 3.063773 2.106691 1.113061 2.173518 11 H 3.063710 3.560601 3.281798 2.173519 1.113061 12 H 2.137509 3.429727 3.876246 3.526014 2.194468 13 H 3.332428 3.805401 3.336158 2.191778 1.108812 14 H 3.805357 3.332400 2.153013 1.108812 2.191781 15 C 4.588233 4.588232 3.897262 3.363086 3.363155 16 C 2.826409 3.154750 3.174154 3.283596 2.950086 17 C 3.154634 2.826439 2.509623 2.950165 3.283625 18 H 4.820032 4.819987 3.961897 3.043133 3.043266 19 H 2.640606 3.345979 3.752026 3.967538 3.357171 20 H 3.345735 2.640537 2.440308 3.357260 3.967524 21 H 5.542239 5.542253 4.883173 4.439118 4.439167 22 O 4.220759 3.796583 2.998724 2.950463 3.508043 23 O 3.796593 4.220806 3.941384 3.507881 2.950348 6 7 8 9 10 6 C 0.000000 7 H 2.135549 0.000000 8 H 3.382314 2.455131 0.000000 9 H 3.876245 4.292316 2.509640 0.000000 10 H 3.281868 4.602489 3.954032 2.575505 0.000000 11 H 2.106683 3.953975 4.602374 4.218325 2.259852 12 H 1.089036 2.509647 4.292324 4.938923 4.218387 13 H 2.153020 4.256364 4.879237 4.180172 2.892567 14 H 3.336103 4.879184 4.256341 2.454962 1.769057 15 C 3.897277 5.420903 5.420913 4.246099 4.343365 16 C 2.509476 3.398551 3.854913 3.832563 4.384056 17 C 3.174029 3.854734 3.398601 2.833931 4.021727 18 H 3.962008 5.757433 5.757379 4.335555 3.848104 19 H 2.440173 2.888875 3.932331 4.518093 5.010905 20 H 3.751819 3.931994 2.888819 2.469147 4.308027 21 H 4.883155 6.294329 6.294365 5.121284 5.401421 22 O 3.941384 5.069547 4.468602 3.079895 3.937153 23 O 2.998651 4.468634 5.069653 4.584443 4.558100 11 12 13 14 15 11 H 0.000000 12 H 2.575531 0.000000 13 H 1.769061 2.454947 0.000000 14 H 2.892634 4.180102 2.317661 0.000000 15 C 4.343485 4.246123 2.706187 2.706002 0.000000 16 C 4.021636 2.833707 2.847936 3.351787 2.287559 17 C 4.384078 3.832384 3.351907 2.847967 2.287562 18 H 3.848320 4.335731 2.258974 2.258683 1.096705 19 H 4.307902 2.468855 3.355383 4.239871 3.255211 20 H 5.010868 4.517830 4.239963 3.355474 3.255222 21 H 5.401525 5.121254 3.708316 3.708173 1.098212 22 O 4.558295 4.584419 3.289921 2.326267 1.456419 23 O 3.937060 3.079810 2.326184 3.289640 1.456416 16 17 18 19 20 16 C 0.000000 17 C 1.347931 0.000000 18 H 3.027375 3.027367 0.000000 19 H 1.068686 2.247045 3.955033 0.000000 20 H 2.247047 1.068686 3.955008 2.898609 0.000000 21 H 2.963047 2.963058 1.862700 3.834207 3.834254 22 O 2.263652 1.406039 2.083568 3.323035 2.067571 23 O 1.406043 2.263658 2.083565 2.067572 3.323046 21 22 23 21 H 0.000000 22 O 2.081328 0.000000 23 O 2.081331 2.334825 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8356068 1.0458239 0.9816549 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.7525573802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000070 0.000000 0.000178 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.344955701358E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=5.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.91D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=2.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.74D-07 Max=7.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.38D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.44D-08 Max=2.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.001015487 -0.000517322 0.000107315 2 6 0.001014290 0.000517610 0.000106503 3 6 0.013307993 0.003063131 0.007598609 4 6 0.002453044 0.000119942 0.001199935 5 6 0.002453281 -0.000119948 0.001201001 6 6 0.013312216 -0.003065100 0.007600706 7 1 -0.000214192 0.000083286 -0.000270931 8 1 -0.000214248 -0.000083185 -0.000270987 9 1 0.001788544 0.000391156 0.001066809 10 1 -0.000710716 -0.000033413 0.000754024 11 1 -0.000710919 0.000033409 0.000754427 12 1 0.001788857 -0.000391393 0.001066903 13 1 -0.000027976 0.000081678 -0.000891006 14 1 -0.000027847 -0.000081531 -0.000890867 15 6 -0.002335913 0.000000323 0.000905494 16 6 -0.012224710 0.000290193 -0.009865587 17 6 -0.012223187 -0.000289998 -0.009864106 18 1 -0.000086271 -0.000000097 0.000055570 19 1 -0.000444444 -0.000030386 -0.000224920 20 1 -0.000444771 0.000030365 -0.000225195 21 1 -0.000234392 0.000000118 0.000180762 22 8 -0.003616022 -0.000109838 -0.000045389 23 8 -0.003618101 0.000111001 -0.000049071 ------------------------------------------------------------------- Cartesian Forces: Max 0.013312216 RMS 0.003893275 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 = 0.000000204 at pt 34 Maximum DWI gradient std dev = 0.002253436 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.57648 # 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 2.044986 -0.728791 -0.673075 2 6 0 2.045015 0.728891 -0.672953 3 6 0 1.286978 1.404332 0.212438 4 6 0 0.737101 0.771135 1.457039 5 6 0 0.737135 -0.771320 1.456944 6 6 0 1.286941 -1.404345 0.212223 7 1 0 2.577617 -1.226474 -1.478788 8 1 0 2.577685 1.226686 -1.478571 9 1 0 1.107586 2.474931 0.125210 10 1 0 1.367872 1.129639 2.300949 11 1 0 1.367997 -1.129901 2.300754 12 1 0 1.107515 -2.474926 0.124840 13 1 0 -0.281797 -1.157931 1.663029 14 1 0 -0.281864 1.157680 1.663081 15 6 0 -2.363045 0.000057 0.388790 16 6 0 -0.764877 -0.673619 -1.102754 17 6 0 -0.764849 0.673597 -1.102789 18 1 0 -2.210712 0.000104 1.474801 19 1 0 -0.300278 -1.449835 -1.671385 20 1 0 -0.300162 1.449765 -1.671413 21 1 0 -3.406706 0.000048 0.046790 22 8 0 -1.697266 1.167327 -0.173116 23 8 0 -1.697273 -1.167266 -0.173010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457682 0.000000 3 C 2.430828 1.347129 0.000000 4 C 2.915086 2.499857 1.500778 0.000000 5 C 2.499853 2.915072 2.566045 1.542455 0.000000 6 C 1.347130 2.430825 2.808678 2.566048 1.500779 7 H 1.086535 2.180937 3.383361 3.999627 3.494719 8 H 2.180937 1.086535 2.134712 3.494722 3.999613 9 H 3.432174 2.136468 1.089024 2.194071 3.528299 10 H 3.571703 3.076234 2.108051 1.112916 2.173434 11 H 3.076176 3.571609 3.284808 2.173436 1.112916 12 H 2.136471 3.432175 3.884395 3.528296 2.194073 13 H 3.324975 3.798810 3.336235 2.191319 1.109126 14 H 3.798767 3.324948 2.150923 1.109126 2.191322 15 C 4.592332 4.592329 3.914813 3.368475 3.368544 16 C 2.843061 3.169741 3.202768 3.300878 2.969451 17 C 3.169624 2.843088 2.544365 2.969527 3.300905 18 H 4.822408 4.822363 3.974828 3.047033 3.047165 19 H 2.648922 3.353223 3.770204 3.974405 3.364974 20 H 3.352985 2.648856 2.463732 3.365065 3.974396 21 H 5.547103 5.547116 4.902053 4.444605 4.444655 22 O 4.224887 3.800885 3.018367 2.956437 3.513084 23 O 3.800898 4.224935 3.958213 3.512924 2.956327 6 7 8 9 10 6 C 0.000000 7 H 2.134714 0.000000 8 H 3.383361 2.453160 0.000000 9 H 3.884395 4.293507 2.508271 0.000000 10 H 3.284874 4.615318 3.969615 2.571265 0.000000 11 H 2.108044 3.969564 4.615208 4.218485 2.259540 12 H 1.089024 2.508278 4.293514 4.949858 4.218545 13 H 2.150929 4.248760 4.871620 4.182458 2.891595 14 H 3.336182 4.871567 4.248737 2.455762 1.768980 15 C 3.914833 5.422395 5.422405 4.270803 4.341895 16 C 2.544225 3.408712 3.863305 3.863597 4.402903 17 C 3.202646 3.863124 3.408761 2.873813 4.042513 18 H 3.974941 5.758149 5.758095 4.353994 3.842477 19 H 2.463597 2.892968 3.934922 4.540223 5.021538 20 H 3.770004 3.934587 2.892915 2.502114 4.320241 21 H 4.902041 6.296337 6.296372 5.148788 5.399426 22 O 3.958216 5.070473 4.470229 3.109023 3.939225 23 O 3.018302 4.470263 5.070578 4.606709 4.559755 11 12 13 14 15 11 H 0.000000 12 H 2.571292 0.000000 13 H 1.768983 2.455746 0.000000 14 H 2.891660 4.182390 2.315611 0.000000 15 C 4.342014 4.270831 2.701150 2.700968 0.000000 16 C 4.042427 2.873595 2.849119 3.352135 2.287506 17 C 4.402925 3.863421 3.352250 2.849149 2.287509 18 H 3.842691 4.354170 2.257695 2.257408 1.096643 19 H 4.320114 2.501823 3.347217 4.232982 3.255997 20 H 5.021508 4.539965 4.233074 3.347313 3.256006 21 H 5.399530 5.148764 3.703808 3.703667 1.098267 22 O 4.559949 4.606689 3.283566 2.318422 1.456544 23 O 3.939136 3.108943 2.318340 3.283290 1.456542 16 17 18 19 20 16 C 0.000000 17 C 1.347217 0.000000 18 H 3.031193 3.031185 0.000000 19 H 1.068506 2.246796 3.956080 0.000000 20 H 2.246797 1.068505 3.956056 2.899600 0.000000 21 H 2.958806 2.958818 1.862690 3.834603 3.834646 22 O 2.263330 1.406223 2.083667 3.323541 2.067986 23 O 1.406227 2.263334 2.083664 2.067987 3.323550 21 22 23 21 H 0.000000 22 O 2.081606 0.000000 23 O 2.081608 2.334593 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8288451 1.0391684 0.9766858 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.2809905471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000084 0.000000 0.000175 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.369513891827E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=5.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.73D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=4.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.25D-07 Max=7.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.32D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.32D-08 Max=2.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=3.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.001003850 -0.000381945 0.000052218 2 6 0.001002724 0.000382239 0.000051335 3 6 0.012167205 0.002479290 0.006920967 4 6 0.002483489 0.000095045 0.001254574 5 6 0.002483671 -0.000095116 0.001255538 6 6 0.012170777 -0.002480944 0.006922802 7 1 -0.000161373 0.000062396 -0.000217141 8 1 -0.000161453 -0.000062321 -0.000217221 9 1 0.001722307 0.000332712 0.001022841 10 1 -0.000652971 -0.000014908 0.000683714 11 1 -0.000653147 0.000014897 0.000684058 12 1 0.001722622 -0.000332932 0.001022944 13 1 0.000005324 0.000081340 -0.000825587 14 1 0.000005435 -0.000081213 -0.000825473 15 6 -0.002256757 0.000000297 0.000809868 16 6 -0.011122780 0.000200904 -0.008784071 17 6 -0.011121813 -0.000200745 -0.008783060 18 1 -0.000064205 -0.000000091 0.000046047 19 1 -0.000501055 -0.000018573 -0.000290575 20 1 -0.000501351 0.000018561 -0.000290827 21 1 -0.000232604 0.000000114 0.000190001 22 8 -0.003667868 -0.000162315 -0.000339718 23 8 -0.003670026 0.000163307 -0.000343231 ------------------------------------------------------------------- Cartesian Forces: Max 0.012170777 RMS 0.003549235 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 = 0.000000041 at pt 33 Maximum DWI gradient std dev = 0.002353258 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 = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.83418 # 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 2.046301 -0.729217 -0.673050 2 6 0 2.046328 0.729317 -0.672929 3 6 0 1.302145 1.407223 0.221051 4 6 0 0.740347 0.771209 1.458662 5 6 0 0.740381 -0.771395 1.458569 6 6 0 1.302112 -1.407238 0.220839 7 1 0 2.575506 -1.225678 -1.481914 8 1 0 2.575572 1.225891 -1.481699 9 1 0 1.133523 2.480101 0.140592 10 1 0 1.358624 1.129708 2.311540 11 1 0 1.358747 -1.129971 2.311349 12 1 0 1.133457 -2.480100 0.140224 13 1 0 -0.282029 -1.156849 1.650890 14 1 0 -0.282094 1.156600 1.650944 15 6 0 -2.365934 0.000057 0.389787 16 6 0 -0.778696 -0.673343 -1.113553 17 6 0 -0.778667 0.673321 -1.113588 18 1 0 -2.211528 0.000103 1.475450 19 1 0 -0.308160 -1.450158 -1.676189 20 1 0 -0.308049 1.450088 -1.676220 21 1 0 -3.410308 0.000050 0.049801 22 8 0 -1.700885 1.167163 -0.173573 23 8 0 -1.700894 -1.167101 -0.173471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458534 0.000000 3 C 2.432603 1.346316 0.000000 4 C 2.915646 2.500205 1.500604 0.000000 5 C 2.500201 2.915633 2.567762 1.542604 0.000000 6 C 1.346316 2.432601 2.814461 2.567765 1.500604 7 H 1.086643 2.180938 3.384332 4.000294 3.495782 8 H 2.180937 1.086643 2.133976 3.495785 4.000281 9 H 3.434370 2.135480 1.089025 2.193675 3.530418 10 H 3.582775 3.088738 2.109584 1.112739 2.173471 11 H 3.088684 3.582685 3.287841 2.173472 1.112739 12 H 2.135483 3.434371 3.891821 3.530414 2.193676 13 H 3.317331 3.791966 3.335942 2.190802 1.109452 14 H 3.791922 3.317304 2.148771 1.109452 2.190805 15 C 4.596659 4.596655 3.932352 3.374337 3.374407 16 C 2.859680 3.184708 3.231072 3.318210 2.988816 17 C 3.184592 2.859705 2.578692 2.988888 3.318237 18 H 4.824631 4.824586 3.987406 3.050975 3.051108 19 H 2.658858 3.361585 3.789093 3.982603 3.374442 20 H 3.361352 2.658796 2.488816 3.374537 3.982599 21 H 5.552380 5.552391 4.921044 4.450563 4.450614 22 O 4.229318 3.805610 3.038346 2.963205 3.518760 23 O 3.805626 4.229366 3.975052 3.518602 2.963099 6 7 8 9 10 6 C 0.000000 7 H 2.133978 0.000000 8 H 3.384332 2.451569 0.000000 9 H 3.891821 4.294723 2.506866 0.000000 10 H 3.287905 4.628060 3.984830 2.566563 0.000000 11 H 2.109578 3.984784 4.627954 4.218475 2.259679 12 H 1.089025 2.506873 4.294729 4.960201 4.218534 13 H 2.148777 4.240837 4.863789 4.184757 2.890768 14 H 3.335892 4.863736 4.240815 2.456988 1.768916 15 C 3.932376 5.424345 5.424353 4.296384 4.340688 16 C 2.578559 3.419274 3.872175 3.895340 4.421582 17 C 3.230953 3.871994 3.419321 2.914428 4.062979 18 H 3.987521 5.758840 5.758786 4.372826 3.836800 19 H 2.488680 2.898907 3.938905 4.563560 5.033473 20 H 3.788900 3.938575 2.898858 2.537689 4.333898 21 H 4.921038 6.299090 6.299122 5.177383 5.397620 22 O 3.975059 5.071978 4.472441 3.139486 3.941799 23 O 3.038287 4.472477 5.072084 4.629756 4.561936 11 12 13 14 15 11 H 0.000000 12 H 2.566591 0.000000 13 H 1.768919 2.456971 0.000000 14 H 2.890830 4.184692 2.313449 0.000000 15 C 4.340808 4.296416 2.696567 2.696387 0.000000 16 C 4.062897 2.914216 2.850018 3.352276 2.287536 17 C 4.421605 3.895166 3.352388 2.850049 2.287539 18 H 3.837012 4.373003 2.256609 2.256325 1.096589 19 H 4.333769 2.537399 3.340084 4.226781 3.256656 20 H 5.033451 4.563309 4.226874 3.340185 3.256665 21 H 5.397725 5.177366 3.699734 3.699594 1.098320 22 O 4.562128 4.629739 3.277629 2.311265 1.456641 23 O 3.941714 3.139413 2.311185 3.277358 1.456638 16 17 18 19 20 16 C 0.000000 17 C 1.346664 0.000000 18 H 3.034712 3.034705 0.000000 19 H 1.068365 2.246566 3.957132 0.000000 20 H 2.246567 1.068365 3.957110 2.900246 0.000000 21 H 2.955036 2.955047 1.862673 3.834771 3.834811 22 O 2.263064 1.406412 2.083762 3.323839 2.068329 23 O 1.406414 2.263068 2.083760 2.068330 3.323846 21 22 23 21 H 0.000000 22 O 2.081869 0.000000 23 O 2.081872 2.334265 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8223397 1.0323567 0.9716245 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.8047151878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000100 0.000000 0.000173 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.391962583599E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.57D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.46D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=3.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.83D-07 Max=7.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.27D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.20D-08 Max=1.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000990488 -0.000283856 0.000020998 2 6 0.000989424 0.000284142 0.000020090 3 6 0.011083892 0.001972823 0.006274821 4 6 0.002485192 0.000073079 0.001276603 5 6 0.002485314 -0.000073188 0.001277452 6 6 0.011086895 -0.001974203 0.006276430 7 1 -0.000119775 0.000045654 -0.000174118 8 1 -0.000119875 -0.000045599 -0.000174218 9 1 0.001629236 0.000273153 0.000963962 10 1 -0.000587751 -0.000002547 0.000611836 11 1 -0.000587905 0.000002531 0.000612126 12 1 0.001629540 -0.000273358 0.000964068 13 1 0.000037274 0.000077929 -0.000753197 14 1 0.000037367 -0.000077819 -0.000753103 15 6 -0.002165669 0.000000271 0.000714629 16 6 -0.010070869 0.000140133 -0.007762344 17 6 -0.010070317 -0.000139985 -0.007761700 18 1 -0.000041747 -0.000000083 0.000036319 19 1 -0.000528920 -0.000011044 -0.000326998 20 1 -0.000529191 0.000011040 -0.000327229 21 1 -0.000228881 0.000000109 0.000197527 22 8 -0.003700771 -0.000187151 -0.000605326 23 8 -0.003702952 0.000187968 -0.000608626 ------------------------------------------------------------------- Cartesian Forces: Max 0.011086895 RMS 0.003225199 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 = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.002551197 at pt 72 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 = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.09188 # 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 2.047734 -0.729555 -0.673058 2 6 0 2.047760 0.729656 -0.672938 3 6 0 1.317297 1.409726 0.229618 4 6 0 0.743903 0.771261 1.460459 5 6 0 0.743937 -0.771447 1.460366 6 6 0 1.317267 -1.409743 0.229408 7 1 0 2.573805 -1.225049 -1.484681 8 1 0 2.573869 1.225263 -1.484467 9 1 0 1.160262 2.484891 0.156397 10 1 0 1.349608 1.129951 2.321974 11 1 0 1.349729 -1.130215 2.321788 12 1 0 1.160201 -2.484893 0.156030 13 1 0 -0.281778 -1.155743 1.638813 14 1 0 -0.281841 1.155496 1.638868 15 6 0 -2.368972 0.000057 0.390748 16 6 0 -0.792411 -0.673127 -1.124009 17 6 0 -0.792381 0.673105 -1.124043 18 1 0 -2.212046 0.000102 1.476005 19 1 0 -0.317132 -1.450358 -1.681860 20 1 0 -0.317026 1.450288 -1.681895 21 1 0 -3.414195 0.000052 0.053223 22 8 0 -1.704887 1.166969 -0.174344 23 8 0 -1.704898 -1.166906 -0.174245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459211 0.000000 3 C 2.434109 1.345616 0.000000 4 C 2.916217 2.500631 1.500462 0.000000 5 C 2.500628 2.916205 2.569241 1.542708 0.000000 6 C 1.345616 2.434107 2.819470 2.569244 1.500463 7 H 1.086736 2.180945 3.385214 4.000955 3.496780 8 H 2.180944 1.086737 2.133329 3.496782 4.000943 9 H 3.436316 2.134549 1.089037 2.193276 3.532337 10 H 3.593795 3.101153 2.111225 1.112540 2.173596 11 H 3.101103 3.593710 3.290825 2.173597 1.112540 12 H 2.134552 3.436317 3.898481 3.532333 2.193278 13 H 3.309533 3.784926 3.335341 2.190246 1.109783 14 H 3.784883 3.309506 2.146593 1.109782 2.190249 15 C 4.601229 4.601224 3.949900 3.380685 3.380755 16 C 2.876276 3.199661 3.259056 3.335564 3.008160 17 C 3.199546 2.876298 2.612613 3.008230 3.335592 18 H 4.826654 4.826609 3.999597 3.054924 3.055056 19 H 2.670174 3.370919 3.808568 3.991936 3.385317 20 H 3.370691 2.670116 2.515262 3.385415 3.991936 21 H 5.558100 5.558110 4.940174 4.457001 4.457054 22 O 4.234109 3.810800 3.058710 2.970814 3.525120 23 O 3.810818 4.234156 3.991967 3.524964 2.970713 6 7 8 9 10 6 C 0.000000 7 H 2.133330 0.000000 8 H 3.385214 2.450312 0.000000 9 H 3.898482 4.295916 2.505471 0.000000 10 H 3.290885 4.640615 3.999612 2.561530 0.000000 11 H 2.111219 3.999570 4.640515 4.218271 2.260166 12 H 1.089037 2.505477 4.295922 4.969785 4.218327 13 H 2.146598 4.232655 4.855800 4.187034 2.890074 14 H 3.335293 4.855746 4.232632 2.458592 1.768873 15 C 3.949928 5.426708 5.426716 4.322594 4.339830 16 C 2.612486 3.430176 3.881450 3.927524 4.440060 17 C 3.258941 3.881270 3.430222 2.955488 4.083118 18 H 3.999714 5.759429 5.759375 4.391811 3.831135 19 H 2.515125 2.906400 3.944084 4.587817 5.046454 20 H 3.808382 3.943758 2.906354 2.575287 4.348707 21 H 4.940172 6.302552 6.302583 5.206797 5.396084 22 O 3.991976 5.074045 4.475218 3.171023 3.944985 23 O 3.058658 4.475256 5.074150 4.653395 4.564720 11 12 13 14 15 11 H 0.000000 12 H 2.561559 0.000000 13 H 1.768876 2.458574 0.000000 14 H 2.890134 4.186971 2.311239 0.000000 15 C 4.339950 4.322630 2.692567 2.692389 0.000000 16 C 4.083039 2.955282 2.850763 3.352318 2.287622 17 C 4.440084 3.927354 3.352427 2.850794 2.287624 18 H 3.831345 4.391990 2.255752 2.255471 1.096544 19 H 4.348576 2.574999 3.333904 4.221250 3.257216 20 H 5.046439 4.587572 4.221343 3.334008 3.257223 21 H 5.396190 5.206786 3.696213 3.696075 1.098369 22 O 4.564910 4.653382 3.272272 2.304979 1.456716 23 O 3.944905 3.170956 2.304902 3.272006 1.456714 16 17 18 19 20 16 C 0.000000 17 C 1.346231 0.000000 18 H 3.037873 3.037866 0.000000 19 H 1.068258 2.246356 3.958111 0.000000 20 H 2.246356 1.068258 3.958090 2.900645 0.000000 21 H 2.951745 2.951756 1.862652 3.834840 3.834876 22 O 2.262836 1.406590 2.083853 3.323983 2.068607 23 O 1.406592 2.262839 2.083850 2.068608 3.323988 21 22 23 21 H 0.000000 22 O 2.082119 0.000000 23 O 2.082121 2.333874 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8161050 1.0253933 0.9664602 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3243051019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000119 0.000000 0.000173 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.412394094736E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.44D-05 Max=1.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.41D-05 Max=2.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.61D-07 Max=6.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.11D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=3.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000979339 -0.000213007 0.000011777 2 6 0.000978337 0.000213271 0.000010870 3 6 0.010062272 0.001543935 0.005663113 4 6 0.002467375 0.000055255 0.001273363 5 6 0.002467442 -0.000055381 0.001274094 6 6 0.010064790 -0.001545084 0.005664517 7 1 -0.000087581 0.000032691 -0.000139937 8 1 -0.000087697 -0.000032653 -0.000140052 9 1 0.001518141 0.000216071 0.000894761 10 1 -0.000518756 0.000004969 0.000541654 11 1 -0.000518891 -0.000004988 0.000541895 12 1 0.001518427 -0.000216253 0.000894867 13 1 0.000066587 0.000072634 -0.000677654 14 1 0.000066666 -0.000072538 -0.000677576 15 6 -0.002067738 0.000000244 0.000623134 16 6 -0.009078768 0.000098364 -0.006814478 17 6 -0.009078511 -0.000098215 -0.006814106 18 1 -0.000020126 -0.000000077 0.000026735 19 1 -0.000535130 -0.000006290 -0.000341508 20 1 -0.000535376 0.000006293 -0.000341720 21 1 -0.000223591 0.000000103 0.000203309 22 8 -0.003717529 -0.000189916 -0.000837002 23 8 -0.003719683 0.000190571 -0.000840055 ------------------------------------------------------------------- Cartesian Forces: Max 0.010064790 RMS 0.002923584 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 = 0.000000129 at pt 69 Maximum DWI gradient std dev = 0.002805050 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 = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.34958 # 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 2.049305 -0.729825 -0.673073 2 6 0 2.049329 0.729926 -0.672954 3 6 0 1.332437 1.411866 0.238133 4 6 0 0.747788 0.771293 1.462420 5 6 0 0.747822 -0.771479 1.462329 6 6 0 1.332411 -1.411884 0.237924 7 1 0 2.572456 -1.224563 -1.487147 8 1 0 2.572519 1.224777 -1.486936 9 1 0 1.187549 2.489242 0.172466 10 1 0 1.340962 1.130322 2.332198 11 1 0 1.341081 -1.130586 2.332017 12 1 0 1.187493 -2.489247 0.172101 13 1 0 -0.280991 -1.154636 1.626911 14 1 0 -0.281052 1.154391 1.626968 15 6 0 -2.372166 0.000058 0.391669 16 6 0 -0.806018 -0.672955 -1.134107 17 6 0 -0.805988 0.672934 -1.134140 18 1 0 -2.212224 0.000100 1.476450 19 1 0 -0.327012 -1.450468 -1.688210 20 1 0 -0.326910 1.450398 -1.688249 21 1 0 -3.418381 0.000054 0.057086 22 8 0 -1.709311 1.166760 -0.175448 23 8 0 -1.709325 -1.166696 -0.175353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459750 0.000000 3 C 2.435371 1.345012 0.000000 4 C 2.916784 2.501109 1.500342 0.000000 5 C 2.501106 2.916774 2.570491 1.542772 0.000000 6 C 1.345012 2.435369 2.823750 2.570494 1.500343 7 H 1.086816 2.180962 3.385999 4.001600 3.497711 8 H 2.180962 1.086817 2.132760 3.497712 4.001589 9 H 3.438015 2.133681 1.089056 2.192879 3.534035 10 H 3.604656 3.113365 2.112924 1.112326 2.173783 11 H 3.113318 3.604576 3.293704 2.173785 1.112327 12 H 2.133683 3.438016 3.904363 3.534032 2.192881 13 H 3.301616 3.777743 3.334484 2.189668 1.110114 14 H 3.777700 3.301589 2.144412 1.110113 2.189672 15 C 4.606062 4.606056 3.967475 3.387540 3.387611 16 C 2.892863 3.214614 3.286717 3.352927 3.027475 17 C 3.214500 2.892884 2.646132 3.027544 3.352955 18 H 4.828443 4.828397 4.011376 3.058857 3.058988 19 H 2.682669 3.381103 3.828514 4.002235 3.397380 20 H 3.380880 2.682614 2.542807 3.397481 4.002241 21 H 5.564300 5.564308 4.959462 4.463937 4.463991 22 O 4.239322 3.816505 3.079506 2.979319 3.532221 23 O 3.816527 4.239370 4.009023 3.532068 2.979223 6 7 8 9 10 6 C 0.000000 7 H 2.132762 0.000000 8 H 3.385999 2.449340 0.000000 9 H 3.904364 4.297048 2.504122 0.000000 10 H 3.293762 4.652897 4.013905 2.556294 0.000000 11 H 2.112919 4.013867 4.652802 4.217865 2.260909 12 H 1.089056 2.504127 4.297054 4.978489 4.217920 13 H 2.144417 4.224264 4.847697 4.189256 2.889498 14 H 3.334437 4.847642 4.224241 2.460527 1.768858 15 C 3.967507 5.429451 5.429457 4.349214 4.339409 16 C 2.646009 3.441366 3.891065 3.959916 4.458318 17 C 3.286606 3.890886 3.441410 2.996729 4.102937 18 H 4.011494 5.759850 5.759796 4.410744 3.825551 19 H 2.542669 2.915197 3.950281 4.612735 5.060266 20 H 3.828335 3.949960 2.915154 2.614392 4.364429 21 H 4.959465 6.306700 6.306729 5.236789 5.394903 22 O 4.009034 5.076663 4.478552 3.203404 3.948896 23 O 3.079460 4.478594 5.076768 4.677471 4.568189 11 12 13 14 15 11 H 0.000000 12 H 2.556322 0.000000 13 H 1.768861 2.460508 0.000000 14 H 2.889555 4.189195 2.309027 0.000000 15 C 4.339529 4.349255 2.689266 2.689090 0.000000 16 C 4.102861 2.996528 2.851471 3.352359 2.287740 17 C 4.458344 3.959750 3.352467 2.851504 2.287743 18 H 3.825758 4.410924 2.255153 2.254876 1.096509 19 H 4.364296 2.614105 3.328612 4.216373 3.257695 20 H 5.060258 4.612496 4.216467 3.328722 3.257701 21 H 5.395010 5.236785 3.693355 3.693217 1.098413 22 O 4.568377 4.677461 3.267640 2.299735 1.456775 23 O 3.948820 3.203345 2.299660 3.267379 1.456773 16 17 18 19 20 16 C 0.000000 17 C 1.345889 0.000000 18 H 3.040629 3.040622 0.000000 19 H 1.068177 2.246162 3.958945 0.000000 20 H 2.246163 1.068178 3.958926 2.900865 0.000000 21 H 2.948952 2.948963 1.862634 3.834923 3.834955 22 O 2.262634 1.406750 2.083935 3.324015 2.068828 23 O 1.406752 2.262637 2.083932 2.068829 3.324019 21 22 23 21 H 0.000000 22 O 2.082353 0.000000 23 O 2.082356 2.333456 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8101483 1.0182797 0.9611792 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.8398555994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000140 0.000000 0.000174 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.430919070978E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.31D-05 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.40D-07 Max=6.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.18D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.04D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000972554 -0.000161909 0.000021776 2 6 0.000971612 0.000162141 0.000020895 3 6 0.009102638 0.001188349 0.005086351 4 6 0.002436310 0.000041763 0.001250896 5 6 0.002436325 -0.000041892 0.001251513 6 6 0.009104742 -0.001189304 0.005087572 7 1 -0.000062643 0.000022973 -0.000112601 8 1 -0.000062769 -0.000022947 -0.000112722 9 1 0.001396240 0.000163946 0.000819172 10 1 -0.000448878 0.000009028 0.000475134 11 1 -0.000448998 -0.000009049 0.000475334 12 1 0.001396501 -0.000164105 0.000819275 13 1 0.000092395 0.000066460 -0.000601833 14 1 0.000092464 -0.000066375 -0.000601767 15 6 -0.001966901 0.000000218 0.000537647 16 6 -0.008152061 0.000069369 -0.005947143 17 6 -0.008152000 -0.000069213 -0.005946960 18 1 -0.000000281 -0.000000070 0.000017535 19 1 -0.000525550 -0.000003280 -0.000340200 20 1 -0.000525774 0.000003289 -0.000340392 21 1 -0.000217002 0.000000096 0.000207308 22 8 -0.003718424 -0.000176970 -0.001032001 23 8 -0.003720500 0.000177482 -0.001034790 ------------------------------------------------------------------- Cartesian Forces: Max 0.009104742 RMS 0.002645135 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 = 0.000000168 at pt 68 Maximum DWI gradient std dev = 0.003085867 at pt 36 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 = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.60728 # 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 2.051040 -0.730039 -0.673063 2 6 0 2.051063 0.730141 -0.672946 3 6 0 1.347562 1.413669 0.246580 4 6 0 0.752027 0.771308 1.464540 5 6 0 0.752061 -0.771494 1.464450 6 6 0 1.347539 -1.413689 0.246374 7 1 0 2.571422 -1.224193 -1.489354 8 1 0 2.571482 1.224408 -1.489146 9 1 0 1.215148 2.493117 0.188645 10 1 0 1.332819 1.130784 2.342169 11 1 0 1.332937 -1.131049 2.341992 12 1 0 1.215097 -2.493125 0.188282 13 1 0 -0.279620 -1.153542 1.615291 14 1 0 -0.279680 1.153298 1.615349 15 6 0 -2.375524 0.000058 0.392545 16 6 0 -0.819515 -0.672819 -1.143836 17 6 0 -0.819485 0.672797 -1.143869 18 1 0 -2.212031 0.000099 1.476770 19 1 0 -0.337640 -1.450512 -1.695076 20 1 0 -0.337543 1.450443 -1.695119 21 1 0 -3.422877 0.000056 0.061423 22 8 0 -1.714196 1.166552 -0.176903 23 8 0 -1.714213 -1.166488 -0.176811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460180 0.000000 3 C 2.436414 1.344491 0.000000 4 C 2.917332 2.501607 1.500239 0.000000 5 C 2.501605 2.917323 2.571530 1.542802 0.000000 6 C 1.344491 2.436412 2.827359 2.571532 1.500239 7 H 1.086884 2.180990 3.386683 4.002214 3.498567 8 H 2.180989 1.086884 2.132263 3.498568 4.002205 9 H 3.439475 2.132880 1.089081 2.192490 3.535507 10 H 3.615264 3.125270 2.114647 1.112104 2.174014 11 H 3.125226 3.615188 3.296446 2.174015 1.112104 12 H 2.132882 3.439476 3.909474 3.535505 2.192492 13 H 3.293615 3.770461 3.333416 2.189080 1.110441 14 H 3.770417 3.293588 2.142250 1.110441 2.189083 15 C 4.611185 4.611178 3.985093 3.394933 3.395005 16 C 2.909465 3.229589 3.314047 3.370292 3.046759 17 C 3.229477 2.909485 2.679241 3.046826 3.370320 18 H 4.829976 4.829929 4.022717 3.062769 3.062899 19 H 2.696180 3.392035 3.848827 4.013357 3.410443 20 H 3.391818 2.696129 2.571211 3.410547 4.013367 21 H 5.571022 5.571027 4.978923 4.471397 4.471452 22 O 4.245025 3.822786 3.100769 2.988780 3.540125 23 O 3.822811 4.245074 4.026280 3.539975 2.988689 6 7 8 9 10 6 C 0.000000 7 H 2.132264 0.000000 8 H 3.386683 2.448601 0.000000 9 H 3.909475 4.298087 2.502847 0.000000 10 H 3.296501 4.664829 4.027657 2.550973 0.000000 11 H 2.114642 4.027622 4.664739 4.217268 2.261834 12 H 1.089081 2.502852 4.298092 4.986241 4.217322 13 H 2.142255 4.215716 4.839520 4.191393 2.889024 14 H 3.333371 4.839466 4.215693 2.462745 1.768878 15 C 3.985128 5.432551 5.432555 4.376053 4.339514 16 C 2.679122 3.452803 3.900970 3.992306 4.476355 17 C 3.313939 3.900792 3.452846 3.037908 4.122454 18 H 4.022837 5.760053 5.759999 4.429443 3.820122 19 H 2.571073 2.925095 3.957347 4.638078 5.074729 20 H 3.848656 3.957031 2.925054 2.654541 4.380866 21 H 4.978931 6.311523 6.311548 5.267146 5.394164 22 O 4.026292 5.079834 4.482451 3.236427 3.953644 23 O 3.100729 4.482495 5.079939 4.701853 4.572431 11 12 13 14 15 11 H 0.000000 12 H 2.551000 0.000000 13 H 1.768881 2.462726 0.000000 14 H 2.889080 4.191334 2.306840 0.000000 15 C 4.339634 4.376099 2.686766 2.686591 0.000000 16 C 4.122380 3.037713 2.852255 3.352495 2.287879 17 C 4.476383 3.992144 3.352601 2.852289 2.287882 18 H 3.820327 4.429625 2.254836 2.254563 1.096483 19 H 4.380731 2.654255 3.324167 4.212138 3.258111 20 H 5.074728 4.637846 4.212233 3.324281 3.258117 21 H 5.394271 5.267148 3.691254 3.691117 1.098450 22 O 4.572616 4.701846 3.263863 2.295687 1.456823 23 O 3.953573 3.236374 2.295615 3.263606 1.456821 16 17 18 19 20 16 C 0.000000 17 C 1.345616 0.000000 18 H 3.042942 3.042936 0.000000 19 H 1.068118 2.245985 3.959574 0.000000 20 H 2.245985 1.068119 3.959557 2.900955 0.000000 21 H 2.946677 2.946687 1.862621 3.835118 3.835147 22 O 2.262454 1.406885 2.084007 3.323971 2.068998 23 O 1.406887 2.262456 2.084005 2.068998 3.323974 21 22 23 21 H 0.000000 22 O 2.082572 0.000000 23 O 2.082574 2.333039 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8044732 1.0110156 0.9557666 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.3511521619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000162 0.000000 0.000176 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.447658870581E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.24D-05 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.52D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.20D-07 Max=6.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=1.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.01D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=3.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000971217 -0.000125055 0.000047390 2 6 0.000970338 0.000125250 0.000046557 3 6 0.008203588 0.000899324 0.004544138 4 6 0.002395506 0.000032160 0.001213921 5 6 0.002395472 -0.000032279 0.001214428 6 6 0.008205343 -0.000900116 0.004545198 7 1 -0.000042887 0.000015906 -0.000090313 8 1 -0.000043019 -0.000015889 -0.000090435 9 1 0.001269215 0.000118286 0.000740447 10 1 -0.000380262 0.000010828 0.000413446 11 1 -0.000380369 -0.000010850 0.000413609 12 1 0.001269450 -0.000118422 0.000740546 13 1 0.000114170 0.000060131 -0.000527767 14 1 0.000114229 -0.000060056 -0.000527710 15 6 -0.001866069 0.000000193 0.000459485 16 6 -0.007293546 0.000049098 -0.005162289 17 6 -0.007293611 -0.000048935 -0.005162229 18 1 0.000017113 -0.000000064 0.000008867 19 1 -0.000504834 -0.000001366 -0.000327849 20 1 -0.000505035 0.000001379 -0.000328018 21 1 -0.000209309 0.000000088 0.000209450 22 8 -0.003702370 -0.000154338 -0.001189180 23 8 -0.003704330 0.000154727 -0.001191693 ------------------------------------------------------------------- Cartesian Forces: Max 0.008205343 RMS 0.002389603 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= -0.0000018211 Current lowest Hessian eigenvalue = 0.0000034022 Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000187 at pt 68 Maximum DWI gradient std dev = 0.003371230 at pt 36 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 = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.86498 # 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 2.052973 -0.730210 -0.672996 2 6 0 2.052994 0.730312 -0.672881 3 6 0 1.362657 1.415168 0.254942 4 6 0 0.756645 0.771310 1.466813 5 6 0 0.756679 -0.771496 1.466724 6 6 0 1.362638 -1.415189 0.254737 7 1 0 2.570685 -1.223918 -1.491328 8 1 0 2.570742 1.224133 -1.491122 9 1 0 1.242839 2.496501 0.204785 10 1 0 1.325308 1.131310 2.351853 11 1 0 1.325423 -1.131575 2.351679 12 1 0 1.242792 -2.496512 0.204424 13 1 0 -0.277629 -1.152466 1.604056 14 1 0 -0.277687 1.152224 1.604115 15 6 0 -2.379056 0.000058 0.393373 16 6 0 -0.832895 -0.672709 -1.153189 17 6 0 -0.832865 0.672688 -1.153222 18 1 0 -2.211446 0.000098 1.476954 19 1 0 -0.348877 -1.450509 -1.702316 20 1 0 -0.348784 1.450440 -1.702363 21 1 0 -3.427700 0.000058 0.066258 22 8 0 -1.719581 1.166357 -0.178720 23 8 0 -1.719600 -1.166292 -0.178631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460522 0.000000 3 C 2.437263 1.344041 0.000000 4 C 2.917844 2.502097 1.500145 0.000000 5 C 2.502095 2.917836 2.572377 1.542807 0.000000 6 C 1.344041 2.437261 2.830357 2.572379 1.500146 7 H 1.086941 2.181026 3.387264 4.002783 3.499339 8 H 2.181025 1.086941 2.131831 3.499339 4.002775 9 H 3.440709 2.132152 1.089107 2.192118 3.536756 10 H 3.625529 3.136772 2.116366 1.111877 2.174273 11 H 3.136731 3.625458 3.299029 2.174274 1.111878 12 H 2.132154 3.440709 3.913842 3.536754 2.192119 13 H 3.285570 3.763123 3.332175 2.188487 1.110762 14 H 3.763079 3.285543 2.140125 1.110761 2.188490 15 C 4.616635 4.616626 4.002763 3.402900 3.402972 16 C 2.926111 3.244614 3.341034 3.387660 3.066015 17 C 3.244503 2.926129 2.711922 3.066082 3.387689 18 H 4.831242 4.831196 4.033603 3.066666 3.066795 19 H 2.710575 3.403631 3.869407 4.025176 3.424343 20 H 3.403420 2.710527 2.600253 3.424452 4.025191 21 H 5.578311 5.578315 4.998565 4.479412 4.479467 22 O 4.251287 3.829707 3.122524 2.999256 3.548891 23 O 3.829735 4.251336 4.043789 3.548744 2.999169 6 7 8 9 10 6 C 0.000000 7 H 2.131832 0.000000 8 H 3.387265 2.448051 0.000000 9 H 3.913843 4.299010 2.501669 0.000000 10 H 3.299082 4.676334 4.040814 2.545672 0.000000 11 H 2.116362 4.040780 4.676248 4.216504 2.262885 12 H 1.089107 2.501673 4.299014 4.993013 4.216556 13 H 2.140130 4.207065 4.831311 4.193416 2.888639 14 H 3.332131 4.831257 4.207043 2.465198 1.768937 15 C 4.002801 5.436005 5.436008 4.402943 4.340240 16 C 2.711807 3.464467 3.911132 4.024506 4.494179 17 C 3.340930 3.910957 3.464507 3.078802 4.141690 18 H 4.033723 5.760008 5.759953 4.447755 3.814934 19 H 2.600113 2.935933 3.965159 4.663634 5.089692 20 H 3.869242 3.964849 2.935894 2.695315 4.397851 21 H 4.998578 6.317026 6.317048 5.297674 5.393955 22 O 4.043802 5.083575 4.486937 3.269906 3.959340 23 O 3.122490 4.486986 5.083680 4.726426 4.577531 11 12 13 14 15 11 H 0.000000 12 H 2.545700 0.000000 13 H 1.768941 2.465179 0.000000 14 H 2.888693 4.193360 2.304690 0.000000 15 C 4.340360 4.402993 2.685156 2.684984 0.000000 16 C 4.141618 3.078612 2.853225 3.352815 2.288031 17 C 4.494208 4.024349 3.352918 2.853260 2.288033 18 H 3.815137 4.447938 2.254819 2.254549 1.096467 19 H 4.397713 2.695031 3.320543 4.208536 3.258479 20 H 5.089698 4.663409 4.208633 3.320661 3.258484 21 H 5.394063 5.297683 3.689997 3.689861 1.098480 22 O 4.577713 4.726422 3.261052 2.292980 1.456863 23 O 3.959273 3.269860 2.292912 3.260800 1.456861 16 17 18 19 20 16 C 0.000000 17 C 1.345396 0.000000 18 H 3.044786 3.044781 0.000000 19 H 1.068076 2.245821 3.959947 0.000000 20 H 2.245821 1.068077 3.959931 2.900949 0.000000 21 H 2.944941 2.944950 1.862615 3.835511 3.835537 22 O 2.262292 1.406993 2.084070 3.323878 2.069124 23 O 1.406995 2.262294 2.084068 2.069125 3.323880 21 22 23 21 H 0.000000 22 O 2.082772 0.000000 23 O 2.082774 2.332650 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7990816 1.0036006 0.9502074 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.8577956209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000186 0.000000 0.000178 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.462740105045E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.17D-05 Max=1.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.30D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.44D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.01D-07 Max=6.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000975743 -0.000098407 0.000084489 2 6 0.000974931 0.000098563 0.000083718 3 6 0.007363241 0.000668873 0.004036009 4 6 0.002346314 0.000025688 0.001166047 5 6 0.002346244 -0.000025794 0.001166455 6 6 0.007364700 -0.000669529 0.004036925 7 1 -0.000026549 0.000010921 -0.000071656 8 1 -0.000026681 -0.000010911 -0.000071773 9 1 0.001141396 0.000079815 0.000661183 10 1 -0.000314484 0.000011255 0.000357148 11 1 -0.000314584 -0.000011276 0.000357282 12 1 0.001141604 -0.000079927 0.000661278 13 1 0.000131650 0.000054075 -0.000456853 14 1 0.000131702 -0.000054006 -0.000456800 15 6 -0.001767271 0.000000168 0.000389158 16 6 -0.006504076 0.000034840 -0.004458724 17 6 -0.006504207 -0.000034677 -0.004458734 18 1 0.000031591 -0.000000059 0.000000806 19 1 -0.000476580 -0.000000159 -0.000308082 20 1 -0.000476757 0.000000174 -0.000308228 21 1 -0.000200651 0.000000081 0.000209646 22 8 -0.003667733 -0.000127109 -0.001308529 23 8 -0.003669543 0.000127403 -0.001310766 ------------------------------------------------------------------- Cartesian Forces: Max 0.007364700 RMS 0.002156142 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 = 0.000000194 at pt 68 Maximum DWI gradient std dev = 0.003643528 at pt 36 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 = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.12268 # 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 2.055142 -0.730346 -0.672836 2 6 0 2.055162 0.730448 -0.672723 3 6 0 1.377699 1.416393 0.263189 4 6 0 0.761672 0.771303 1.469233 5 6 0 0.761706 -0.771489 1.469145 6 6 0 1.377682 -1.416416 0.262986 7 1 0 2.570255 -1.223715 -1.493074 8 1 0 2.570308 1.223931 -1.492871 9 1 0 1.270408 2.499397 0.220739 10 1 0 1.318552 1.131877 2.361218 11 1 0 1.318665 -1.132143 2.361047 12 1 0 1.270367 -2.499411 0.220380 13 1 0 -0.274985 -1.151409 1.593307 14 1 0 -0.275041 1.151169 1.593368 15 6 0 -2.382777 0.000059 0.394150 16 6 0 -0.846155 -0.672619 -1.162162 17 6 0 -0.846126 0.672599 -1.162195 18 1 0 -2.210460 0.000096 1.476987 19 1 0 -0.360600 -1.450471 -1.709802 20 1 0 -0.360512 1.450402 -1.709852 21 1 0 -3.432860 0.000060 0.071612 22 8 0 -1.725500 1.166185 -0.180907 23 8 0 -1.725522 -1.166120 -0.180822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460794 0.000000 3 C 2.437942 1.343655 0.000000 4 C 2.918301 2.502551 1.500058 0.000000 5 C 2.502549 2.918294 2.573054 1.542793 0.000000 6 C 1.343655 2.437941 2.832810 2.573056 1.500059 7 H 1.086989 2.181066 3.387746 4.003291 3.500014 8 H 2.181066 1.086989 2.131456 3.500015 4.003284 9 H 3.441732 2.131500 1.089132 2.191771 3.537795 10 H 3.635371 3.147782 2.118059 1.111650 2.174552 11 H 3.147744 3.635304 3.301444 2.174553 1.111650 12 H 2.131501 3.441732 3.917509 3.537792 2.191771 13 H 3.277529 3.755777 3.330794 2.187893 1.111073 14 H 3.755733 3.277502 2.138053 1.111072 2.187896 15 C 4.622454 4.622444 4.020489 3.411478 3.411549 16 C 2.942839 3.259722 3.367659 3.405035 3.085250 17 C 3.259614 2.942856 2.744147 3.085316 3.405064 18 H 4.832251 4.832204 4.044018 3.070568 3.070696 19 H 2.725746 3.415823 3.890153 4.037579 3.438937 20 H 3.415618 2.725702 2.629719 3.439049 4.037598 21 H 5.586221 5.586223 5.018384 4.488013 4.488069 22 O 4.258178 3.837336 3.144784 3.010800 3.558573 23 O 3.837369 4.258228 4.061588 3.558430 3.010718 6 7 8 9 10 6 C 0.000000 7 H 2.131458 0.000000 8 H 3.387746 2.447646 0.000000 9 H 3.917510 4.299804 2.500602 0.000000 10 H 3.301495 4.687338 4.053316 2.540488 0.000000 11 H 2.118055 4.053284 4.687257 4.215605 2.264020 12 H 1.089132 2.500606 4.299808 4.998807 4.215656 13 H 2.138057 4.198377 4.823114 4.195303 2.888329 14 H 3.330751 4.823060 4.198354 2.467842 1.769041 15 C 4.020529 5.439831 5.439831 4.429731 4.341682 16 C 2.744036 3.476358 3.921542 4.056346 4.511804 17 C 3.367558 3.921370 3.476397 3.119200 4.160674 18 H 4.044140 5.759706 5.759650 4.465546 3.810081 19 H 2.629578 2.947593 3.973627 4.689203 5.105024 20 H 3.889994 3.973322 2.947555 2.736324 4.415238 21 H 5.018400 6.323231 6.323251 5.328194 5.394370 22 O 4.061601 5.087918 4.492054 3.303670 3.966084 23 O 3.144755 4.492107 5.088022 4.751090 4.583573 11 12 13 14 15 11 H 0.000000 12 H 2.540514 0.000000 13 H 1.769044 2.467823 0.000000 14 H 2.888381 4.195249 2.302578 0.000000 15 C 4.341801 4.429786 2.684519 2.684349 0.000000 16 C 4.160603 3.119015 2.854486 3.353404 2.288189 17 C 4.511835 4.056193 3.353506 2.854522 2.288191 18 H 3.810282 4.465730 2.255118 2.254852 1.096462 19 H 4.415097 2.736043 3.317725 4.205565 3.258811 20 H 5.105037 4.688985 4.205663 3.317847 3.258815 21 H 5.394478 5.328210 3.689663 3.689528 1.098502 22 O 4.583752 4.751088 3.259306 2.291747 1.456899 23 O 3.966022 3.303631 2.291682 3.259059 1.456897 16 17 18 19 20 16 C 0.000000 17 C 1.345218 0.000000 18 H 3.046142 3.046137 0.000000 19 H 1.068048 2.245670 3.960019 0.000000 20 H 2.245670 1.068048 3.960005 2.900873 0.000000 21 H 2.943762 2.943770 1.862617 3.836177 3.836200 22 O 2.262147 1.407073 2.084121 3.323757 2.069214 23 O 1.407074 2.262149 2.084120 2.069214 3.323759 21 22 23 21 H 0.000000 22 O 2.082953 0.000000 23 O 2.082955 2.332305 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7939746 0.9960342 0.9444871 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.3593050079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000211 0.000000 0.000182 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.476290609741E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.11D-05 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.27D-05 Max=1.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.37D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.83D-07 Max=6.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.11D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.95D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=3.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000986084 -0.000078953 0.000128758 2 6 0.000985342 0.000079068 0.000128061 3 6 0.006579778 0.000488580 0.003561643 4 6 0.002288633 0.000021505 0.001109977 5 6 0.002288526 -0.000021591 0.001110297 6 6 0.006580993 -0.000489121 0.003562436 7 1 -0.000012300 0.000007510 -0.000055615 8 1 -0.000012429 -0.000007505 -0.000055726 9 1 0.001016012 0.000048661 0.000583421 10 1 -0.000252683 0.000010904 0.000306430 11 1 -0.000252776 -0.000010925 0.000306538 12 1 0.001016195 -0.000048755 0.000583510 13 1 0.000144765 0.000048464 -0.000390014 14 1 0.000144811 -0.000048401 -0.000389964 15 6 -0.001671824 0.000000145 0.000326547 16 6 -0.005783005 0.000024783 -0.003833141 17 6 -0.005783155 -0.000024617 -0.003833173 18 1 0.000042861 -0.000000051 -0.000006610 19 1 -0.000443550 0.000000577 -0.000283641 20 1 -0.000443704 -0.000000561 -0.000283764 21 1 -0.000191126 0.000000071 0.000207790 22 8 -0.003612903 -0.000099158 -0.001390898 23 8 -0.003614547 0.000099370 -0.001392862 ------------------------------------------------------------------- Cartesian Forces: Max 0.006580993 RMS 0.001943537 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 = 0.000000192 at pt 68 Maximum DWI gradient std dev = 0.003885952 at pt 36 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.38038 # 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 2.057595 -0.730454 -0.672550 2 6 0 2.057613 0.730556 -0.672438 3 6 0 1.392654 1.417380 0.271289 4 6 0 0.767130 0.771290 1.471795 5 6 0 0.767163 -0.771477 1.471707 6 6 0 1.392640 -1.417404 0.271088 7 1 0 2.570164 -1.223567 -1.494586 8 1 0 2.570214 1.223782 -1.494386 9 1 0 1.297650 2.501821 0.236363 10 1 0 1.312673 1.132470 2.370236 11 1 0 1.312783 -1.132736 2.370069 12 1 0 1.297614 -2.501838 0.236006 13 1 0 -0.271668 -1.150369 1.583146 14 1 0 -0.271722 1.150130 1.583208 15 6 0 -2.386702 0.000059 0.394874 16 6 0 -0.859292 -0.672547 -1.170751 17 6 0 -0.859263 0.672527 -1.170784 18 1 0 -2.209079 0.000095 1.476859 19 1 0 -0.372697 -1.450408 -1.717418 20 1 0 -0.372613 1.450339 -1.717471 21 1 0 -3.438369 0.000061 0.077492 22 8 0 -1.731982 1.166041 -0.183466 23 8 0 -1.732007 -1.165976 -0.183384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461010 0.000000 3 C 2.438477 1.343323 0.000000 4 C 2.918689 2.502946 1.499976 0.000000 5 C 2.502944 2.918684 2.573584 1.542767 0.000000 6 C 1.343324 2.438476 2.834785 2.573586 1.499976 7 H 1.087029 2.181108 3.388133 4.003723 3.500584 8 H 2.181108 1.087029 2.131135 3.500584 4.003718 9 H 3.442563 2.130925 1.089154 2.191456 3.538639 10 H 3.644713 3.158216 2.119705 1.111424 2.174844 11 H 3.158180 3.644650 3.303688 2.174845 1.111424 12 H 2.130926 3.442563 3.920529 3.538638 2.191457 13 H 3.269550 3.748477 3.329305 2.187298 1.111372 14 H 3.748434 3.269523 2.136048 1.111371 2.187301 15 C 4.628695 4.628683 4.038267 3.420703 3.420775 16 C 2.959694 3.274957 3.393897 3.422421 3.104469 17 C 3.274851 2.959709 2.775880 3.104534 3.422450 18 H 4.833029 4.832981 4.053958 3.074506 3.074633 19 H 2.741606 3.428555 3.910962 4.050460 3.454091 20 H 3.428356 2.741565 2.659402 3.454206 4.050483 21 H 5.594804 5.594804 5.038366 4.497232 4.497289 22 O 4.265770 3.845747 3.167542 3.023454 3.569215 23 O 3.845783 4.265820 4.079701 3.569076 3.023377 6 7 8 9 10 6 C 0.000000 7 H 2.131136 0.000000 8 H 3.388133 2.447349 0.000000 9 H 3.920530 4.300464 2.499659 0.000000 10 H 3.303736 4.697769 4.065101 2.535500 0.000000 11 H 2.119701 4.065072 4.697693 4.214610 2.265206 12 H 1.089154 2.499662 4.300467 5.003659 4.214659 13 H 2.136053 4.189725 4.814986 4.197032 2.888078 14 H 3.329263 4.814932 4.189703 2.470626 1.769190 15 C 4.038310 5.444064 5.444062 4.456275 4.343936 16 C 2.775772 3.488504 3.932215 4.087662 4.529250 17 C 3.393799 3.932046 3.488540 3.158901 4.179435 18 H 4.054080 5.759166 5.759110 4.482702 3.805671 19 H 2.659259 2.959990 3.982683 4.714598 5.120609 20 H 3.910810 3.982385 2.959953 2.777204 4.432897 21 H 5.038386 6.330179 6.330194 5.358537 5.395500 22 O 4.079715 5.092909 4.497859 3.337549 3.973970 23 O 3.167519 4.497916 5.093012 4.775746 4.590632 11 12 13 14 15 11 H 0.000000 12 H 2.535526 0.000000 13 H 1.769193 2.470607 0.000000 14 H 2.888128 4.196979 2.300498 0.000000 15 C 4.344054 4.456334 2.684929 2.684760 0.000000 16 C 4.179365 3.158721 2.856145 3.354352 2.288354 17 C 4.529282 4.087514 3.354452 2.856183 2.288355 18 H 3.805870 4.482887 2.255754 2.255491 1.096468 19 H 4.432753 2.776924 3.315712 4.203227 3.259117 20 H 5.120627 4.714386 4.203325 3.315839 3.259121 21 H 5.395608 5.358560 3.690323 3.690188 1.098515 22 O 4.590807 4.775746 3.258710 2.292105 1.456931 23 O 3.973912 3.337517 2.292043 3.258469 1.456930 16 17 18 19 20 16 C 0.000000 17 C 1.345074 0.000000 18 H 3.047001 3.046996 0.000000 19 H 1.068029 2.245530 3.959755 0.000000 20 H 2.245530 1.068029 3.959743 2.900747 0.000000 21 H 2.943153 2.943160 1.862628 3.837174 3.837194 22 O 2.262018 1.407123 2.084162 3.323623 2.069271 23 O 1.407124 2.262020 2.084161 2.069272 3.323625 21 22 23 21 H 0.000000 22 O 2.083114 0.000000 23 O 2.083115 2.332017 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7891539 0.9883171 0.9385931 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.8551995266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000238 0.000000 0.000187 Rot= 1.000000 0.000000 0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.488436459548E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.05D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.24D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.30D-06 Max=3.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.65D-07 Max=5.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.92D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.001001690 -0.000064461 0.000176013 2 6 0.001001021 0.000064539 0.000175391 3 6 0.005851731 0.000350174 0.003120956 4 6 0.002221605 0.000018828 0.001047714 5 6 0.002221469 -0.000018893 0.001047953 6 6 0.005852742 -0.000350620 0.003121642 7 1 0.000000752 0.000005243 -0.000041541 8 1 0.000000628 -0.000005242 -0.000041644 9 1 0.000895411 0.000024529 0.000508697 10 1 -0.000195691 0.000010139 0.000261251 11 1 -0.000195778 -0.000010159 0.000261337 12 1 0.000895570 -0.000024604 0.000508780 13 1 0.000153589 0.000043308 -0.000327882 14 1 0.000153630 -0.000043250 -0.000327833 15 6 -0.001580515 0.000000120 0.000271089 16 6 -0.005128437 0.000017649 -0.003280739 17 6 -0.005128577 -0.000017486 -0.003280767 18 1 0.000050779 -0.000000046 -0.000013378 19 1 -0.000407870 0.000000987 -0.000256601 20 1 -0.000408000 -0.000000970 -0.000256701 21 1 -0.000180838 0.000000063 0.000203794 22 8 -0.003536725 -0.000073135 -0.001437916 23 8 -0.003538186 0.000073289 -0.001439617 ------------------------------------------------------------------- Cartesian Forces: Max 0.005852742 RMS 0.001750352 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 = 0.000000184 at pt 68 Maximum DWI gradient std dev = 0.004081651 at pt 71 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.63807 # 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 2.060384 -0.730539 -0.672102 2 6 0 2.060400 0.730642 -0.671992 3 6 0 1.407482 1.418161 0.279203 4 6 0 0.773038 0.771275 1.474489 5 6 0 0.773071 -0.771461 1.474402 6 6 0 1.407470 -1.418186 0.279004 7 1 0 2.570468 -1.223457 -1.495844 8 1 0 2.570514 1.223673 -1.495647 9 1 0 1.324364 2.503804 0.251517 10 1 0 1.307782 1.133075 2.378880 11 1 0 1.307890 -1.133342 2.378716 12 1 0 1.324332 -2.503823 0.251163 13 1 0 -0.267666 -1.149342 1.573672 14 1 0 -0.267720 1.149104 1.573736 15 6 0 -2.390849 0.000059 0.395542 16 6 0 -0.872302 -0.672487 -1.178954 17 6 0 -0.872274 0.672468 -1.178987 18 1 0 -2.207330 0.000093 1.476559 19 1 0 -0.385065 -1.450328 -1.725055 20 1 0 -0.384984 1.450260 -1.725112 21 1 0 -3.444234 0.000063 0.083891 22 8 0 -1.739051 1.165929 -0.186390 23 8 0 -1.739078 -1.165863 -0.186311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461181 0.000000 3 C 2.438889 1.343040 0.000000 4 C 2.919000 2.503264 1.499897 0.000000 5 C 2.503263 2.918995 2.573990 1.542736 0.000000 6 C 1.343040 2.438888 2.836348 2.573991 1.499897 7 H 1.087062 2.181148 3.388433 4.004071 3.501042 8 H 2.181148 1.087062 2.130860 3.501042 4.004067 9 H 3.443222 2.130428 1.089172 2.191182 3.539312 10 H 3.653486 3.167997 2.121287 1.111204 2.175145 11 H 3.167963 3.653426 3.305759 2.175146 1.111204 12 H 2.130429 3.443222 3.922966 3.539310 2.191182 13 H 3.261704 3.741288 3.327738 2.186703 1.111658 14 H 3.741245 3.261678 2.134129 1.111657 2.186706 15 C 4.635419 4.635407 4.056089 3.430609 3.430680 16 C 2.976729 3.290369 3.419715 3.439819 3.123675 17 C 3.290265 2.976744 2.807073 3.123740 3.439849 18 H 4.833627 4.833579 4.063427 3.078525 3.078650 19 H 2.758083 3.441783 3.931731 4.063718 3.469678 20 H 3.441590 2.758046 2.689097 3.469796 4.063745 21 H 5.604117 5.604115 5.058487 4.507096 4.507153 22 O 4.274133 3.855011 3.190778 3.037245 3.580847 23 O 3.855050 4.274185 4.098137 3.580711 3.037172 6 7 8 9 10 6 C 0.000000 7 H 2.130861 0.000000 8 H 3.388433 2.447130 0.000000 9 H 3.922967 4.300991 2.498842 0.000000 10 H 3.305806 4.707558 4.076109 2.530780 0.000000 11 H 2.121283 4.076081 4.707486 4.213559 2.266417 12 H 1.089171 2.498845 4.300993 5.007627 4.213607 13 H 2.134134 4.181199 4.806994 4.198586 2.887875 14 H 3.327698 4.806940 4.181177 2.473500 1.769384 15 C 4.056134 5.448761 5.448756 4.482441 4.347093 16 C 2.806968 3.500950 3.943184 4.118302 4.546538 17 C 3.419620 3.943019 3.500983 3.197710 4.198002 18 H 4.063549 5.758437 5.758380 4.499128 3.801820 19 H 2.688953 2.973076 3.992287 4.739635 5.136340 20 H 3.931585 3.991995 2.973039 2.817603 4.450709 21 H 5.058511 6.337918 6.337930 5.388538 5.397439 22 O 4.098150 5.098606 4.504424 3.371376 3.983074 23 O 3.190761 4.504485 5.098708 4.800295 4.598769 11 12 13 14 15 11 H 0.000000 12 H 2.530804 0.000000 13 H 1.769387 2.473481 0.000000 14 H 2.887923 4.198536 2.298446 0.000000 15 C 4.347211 4.482504 2.686450 2.686284 0.000000 16 C 4.197933 3.197535 2.858308 3.355744 2.288524 17 C 4.546572 4.118158 3.355842 2.858348 2.288525 18 H 3.802017 4.499314 2.256751 2.256492 1.096483 19 H 4.450563 2.817326 3.314510 4.201528 3.259406 20 H 5.136363 4.739430 4.201627 3.314640 3.259409 21 H 5.397547 5.388566 3.692040 3.691907 1.098521 22 O 4.598942 4.800297 3.259336 2.294154 1.456962 23 O 3.983019 3.371350 2.294094 3.259101 1.456960 16 17 18 19 20 16 C 0.000000 17 C 1.344955 0.000000 18 H 3.047361 3.047357 0.000000 19 H 1.068019 2.245401 3.959129 0.000000 20 H 2.245401 1.068019 3.959119 2.900588 0.000000 21 H 2.943116 2.943122 1.862648 3.838547 3.838564 22 O 2.261904 1.407145 2.084192 3.323488 2.069301 23 O 1.407146 2.261905 2.084191 2.069301 3.323489 21 22 23 21 H 0.000000 22 O 2.083253 0.000000 23 O 2.083255 2.331792 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7846220 0.9804516 0.9325149 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.3450705607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000267 0.000000 0.000194 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.499299807535E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=6.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.25D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.22D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.24D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.49D-07 Max=5.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.07D-07 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.89D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=3.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.001021517 -0.000053271 0.000222459 2 6 0.001020919 0.000053316 0.000221914 3 6 0.005177921 0.000245922 0.002713978 4 6 0.002144223 0.000016997 0.000980734 5 6 0.002144066 -0.000017044 0.000980908 6 6 0.005178764 -0.000246287 0.002714573 7 1 0.000013108 0.000003769 -0.000029061 8 1 0.000012995 -0.000003771 -0.000029151 9 1 0.000781300 0.000006835 0.000438184 10 1 -0.000144116 0.000009182 0.000221410 11 1 -0.000144201 -0.000009201 0.000221479 12 1 0.000781437 -0.000006894 0.000438261 13 1 0.000158322 0.000038535 -0.000270898 14 1 0.000158358 -0.000038481 -0.000270848 15 6 -0.001493769 0.000000099 0.000221961 16 6 -0.004537470 0.000012585 -0.002795796 17 6 -0.004537587 -0.000012430 -0.002795813 18 1 0.000055334 -0.000000041 -0.000019486 19 1 -0.000371179 0.000001173 -0.000228550 20 1 -0.000371285 -0.000001156 -0.000228627 21 1 -0.000169901 0.000000054 0.000197599 22 8 -0.003438739 -0.000050583 -0.001451884 23 8 -0.003440015 0.000050692 -0.001453345 ------------------------------------------------------------------- Cartesian Forces: Max 0.005178764 RMS 0.001575033 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 = 0.000000172 at pt 68 Maximum DWI gradient std dev = 0.004214071 at pt 71 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.89575 # 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 2.063569 -0.730607 -0.671463 2 6 0 2.063584 0.730710 -0.671354 3 6 0 1.422136 1.418768 0.286889 4 6 0 0.779405 0.771259 1.477305 5 6 0 0.779438 -0.771445 1.477218 6 6 0 1.422127 -1.418794 0.286692 7 1 0 2.571241 -1.223374 -1.496821 8 1 0 2.571283 1.223590 -1.496628 9 1 0 1.350351 2.505383 0.266066 10 1 0 1.303982 1.133680 2.387125 11 1 0 1.304087 -1.133949 2.386963 12 1 0 1.350323 -2.505405 0.265714 13 1 0 -0.262983 -1.148326 1.564982 14 1 0 -0.263034 1.148090 1.565048 15 6 0 -2.395238 0.000060 0.396150 16 6 0 -0.885185 -0.672438 -1.186768 17 6 0 -0.885157 0.672419 -1.186801 18 1 0 -2.205257 0.000092 1.476075 19 1 0 -0.397609 -1.450239 -1.732617 20 1 0 -0.397532 1.450171 -1.732676 21 1 0 -3.450459 0.000065 0.090784 22 8 0 -1.746719 1.165849 -0.189665 23 8 0 -1.746749 -1.165783 -0.189590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461318 0.000000 3 C 2.439199 1.342799 0.000000 4 C 2.919227 2.503497 1.499820 0.000000 5 C 2.503496 2.919223 2.574292 1.542704 0.000000 6 C 1.342799 2.439198 2.837562 2.574293 1.499821 7 H 1.087091 2.181183 3.388655 4.004331 3.501387 8 H 2.181183 1.087091 2.130626 3.501387 4.004327 9 H 3.443730 2.130005 1.089183 2.190951 3.539835 10 H 3.661625 3.177054 2.122787 1.110991 2.175449 11 H 3.177021 3.661569 3.307659 2.175450 1.110991 12 H 2.130006 3.443730 3.924887 3.539834 2.190951 13 H 3.254077 3.734286 3.326127 2.186108 1.111927 14 H 3.734243 3.254051 2.132312 1.111927 2.186111 15 C 4.642696 4.642683 4.073943 3.441221 3.441292 16 C 2.994007 3.306012 3.445075 3.457226 3.142864 17 C 3.305910 2.994020 2.837675 3.142929 3.457256 18 H 4.834120 4.834072 4.072442 3.082679 3.082803 19 H 2.775125 3.455472 3.952351 4.077256 3.485576 20 H 3.455284 2.775089 2.718607 3.485697 4.077286 21 H 5.614215 5.614211 5.078716 4.517625 4.517683 22 O 4.283336 3.865200 3.214453 3.052179 3.593477 23 O 3.865243 4.283389 4.116888 3.593345 3.052109 6 7 8 9 10 6 C 0.000000 7 H 2.130627 0.000000 8 H 3.388655 2.446964 0.000000 9 H 3.924887 4.301392 2.498151 0.000000 10 H 3.307703 4.716639 4.086278 2.526382 0.000000 11 H 2.122783 4.086252 4.716572 4.212491 2.267628 12 H 1.089183 2.498154 4.301394 5.010787 4.212537 13 H 2.132316 4.172900 4.799219 4.199955 2.887706 14 H 3.326087 4.799167 4.172878 2.476410 1.769621 15 C 4.073990 5.453993 5.453986 4.508104 4.351241 16 C 2.837573 3.513765 3.954505 4.148120 4.563686 17 C 3.444984 3.954343 3.513795 3.235440 4.216401 18 H 4.072565 5.757596 5.757538 4.514748 3.798656 19 H 2.718462 2.986827 4.002421 4.764141 5.152118 20 H 3.952210 4.002135 2.986791 2.857190 4.468565 21 H 5.078743 6.346508 6.346516 5.418036 5.400275 22 O 4.116901 5.105078 4.511832 3.404979 3.993451 23 O 3.214441 4.511896 5.105179 4.824636 4.608031 11 12 13 14 15 11 H 0.000000 12 H 2.526406 0.000000 13 H 1.769623 2.476392 0.000000 14 H 2.887753 4.199907 2.296417 0.000000 15 C 4.351358 4.508169 2.689139 2.688975 0.000000 16 C 4.216333 3.235270 2.861073 3.357661 2.288698 17 C 4.563721 4.147980 3.357756 2.861114 2.288699 18 H 3.798850 4.514935 2.258141 2.257885 1.096509 19 H 4.468417 2.856916 3.314127 4.200478 3.259683 20 H 5.152146 4.763942 4.200577 3.314261 3.259685 21 H 5.400383 5.418071 3.694871 3.694739 1.098518 22 O 4.608199 4.824639 3.261237 2.297967 1.456991 23 O 3.993400 3.404959 2.297910 3.261008 1.456989 16 17 18 19 20 16 C 0.000000 17 C 1.344857 0.000000 18 H 3.047232 3.047228 0.000000 19 H 1.068014 2.245282 3.958125 0.000000 20 H 2.245282 1.068015 3.958116 2.900410 0.000000 21 H 2.943642 2.943647 1.862675 3.840321 3.840335 22 O 2.261803 1.407140 2.084212 3.323358 2.069305 23 O 1.407141 2.261804 2.084211 2.069306 3.323359 21 22 23 21 H 0.000000 22 O 2.083371 0.000000 23 O 2.083372 2.331632 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7803824 0.9724426 0.9262455 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.8286444772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000296 0.000000 0.000201 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.508997392485E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.94D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.21D-05 Max=1.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.18D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=5.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.04D-07 Max=9.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.81D-09 Max=3.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.001043961 -0.000044197 0.000264907 2 6 0.001043435 0.000044212 0.000264433 3 6 0.004557463 0.000168938 0.002340786 4 6 0.002055787 0.000015505 0.000910142 5 6 0.002055616 -0.000015536 0.000910262 6 6 0.004558160 -0.000169233 0.002341300 7 1 0.000024979 0.000002819 -0.000017989 8 1 0.000024877 -0.000002823 -0.000018070 9 1 0.000674908 -0.000005190 0.000372741 10 1 -0.000098407 0.000008162 0.000186603 11 1 -0.000098490 -0.000008180 0.000186656 12 1 0.000675026 0.000005145 0.000372813 13 1 0.000159265 0.000034054 -0.000219395 14 1 0.000159297 -0.000034004 -0.000219344 15 6 -0.001411786 0.000000078 0.000178235 16 6 -0.004006454 0.000008953 -0.002372088 17 6 -0.004006535 -0.000008804 -0.002372070 18 1 0.000056631 -0.000000036 -0.000024907 19 1 -0.000334732 0.000001209 -0.000200688 20 1 -0.000334816 -0.000001191 -0.000200745 21 1 -0.000158473 0.000000046 0.000189203 22 8 -0.003319308 -0.000032225 -0.001435774 23 8 -0.003320404 0.000032303 -0.001437013 ------------------------------------------------------------------- Cartesian Forces: Max 0.004558160 RMS 0.001416007 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 = 0.000000158 at pt 34 Maximum DWI gradient std dev = 0.004268374 at pt 71 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.15343 # 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 2.067215 -0.730661 -0.670605 2 6 0 2.067228 0.730764 -0.670498 3 6 0 1.436566 1.419229 0.294303 4 6 0 0.786230 0.771244 1.480228 5 6 0 0.786262 -0.771431 1.480141 6 6 0 1.436559 -1.419256 0.294107 7 1 0 2.572573 -1.223309 -1.497486 8 1 0 2.572611 1.223524 -1.497296 9 1 0 1.375423 2.506603 0.279882 10 1 0 1.301355 1.134274 2.394945 11 1 0 1.301458 -1.134544 2.394786 12 1 0 1.375400 -2.506627 0.279532 13 1 0 -0.257632 -1.147324 1.557162 14 1 0 -0.257682 1.147090 1.557229 15 6 0 -2.399891 0.000060 0.396689 16 6 0 -0.897940 -0.672398 -1.194191 17 6 0 -0.897911 0.672379 -1.194224 18 1 0 -2.202932 0.000091 1.475398 19 1 0 -0.410247 -1.450144 -1.740014 20 1 0 -0.410173 1.450077 -1.740075 21 1 0 -3.457045 0.000067 0.098122 22 8 0 -1.754989 1.165800 -0.193268 23 8 0 -1.755022 -1.165734 -0.193196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461426 0.000000 3 C 2.439425 1.342594 0.000000 4 C 2.919371 2.503641 1.499747 0.000000 5 C 2.503640 2.919369 2.574510 1.542675 0.000000 6 C 1.342594 2.439424 2.838485 2.574510 1.499747 7 H 1.087115 2.181211 3.388808 4.004503 3.501623 8 H 2.181211 1.087115 2.130428 3.501623 4.004500 9 H 3.444109 2.129652 1.089187 2.190765 3.540232 10 H 3.669077 3.185329 2.124189 1.110789 2.175752 11 H 3.185299 3.669024 3.309386 2.175754 1.110789 12 H 2.129653 3.444109 3.926360 3.540231 2.190765 13 H 3.246763 3.727554 3.324502 2.185514 1.112179 14 H 3.727512 3.246737 2.130614 1.112178 2.185517 15 C 4.650603 4.650588 4.091813 3.452557 3.452628 16 C 3.011591 3.321948 3.469933 3.474630 3.162024 17 C 3.321848 3.011603 2.867627 3.162088 3.474660 18 H 4.834613 4.834565 4.081040 3.087035 3.087158 19 H 2.792688 3.469597 3.972715 4.090975 3.501669 20 H 3.469415 2.792655 2.747742 3.501791 4.091008 21 H 5.625154 5.625147 5.099013 4.528831 4.528889 22 O 4.293444 3.876384 3.238515 3.068234 3.607093 23 O 3.876430 4.293497 4.135931 3.606965 3.068168 6 7 8 9 10 6 C 0.000000 7 H 2.130429 0.000000 8 H 3.388809 2.446833 0.000000 9 H 3.926361 4.301679 2.497581 0.000000 10 H 3.309428 4.724956 4.095558 2.522354 0.000000 11 H 2.124186 4.095533 4.724893 4.211442 2.268818 12 H 1.089187 2.497583 4.301681 5.013230 4.211486 13 H 2.130619 4.164938 4.791754 4.201131 2.887562 14 H 3.324464 4.791703 4.164916 2.479299 1.769895 15 C 4.091862 5.459847 5.459837 4.533145 4.356454 16 C 2.867528 3.527031 3.966247 4.176975 4.580706 17 C 3.469845 3.966089 3.527058 3.271913 4.234650 18 H 4.081162 5.756752 5.756692 4.529513 3.796309 19 H 2.747598 3.001248 4.013085 4.787948 5.167851 20 H 3.972579 4.012806 3.001211 2.895656 4.486362 21 H 5.099044 6.356013 6.356017 5.446881 5.404091 22 O 4.135944 5.112399 4.520171 3.438184 4.005132 23 O 3.238507 4.520240 5.112499 4.848665 4.618436 11 12 13 14 15 11 H 0.000000 12 H 2.522376 0.000000 13 H 1.769898 2.479281 0.000000 14 H 2.887606 4.201085 2.294414 0.000000 15 C 4.356570 4.533214 2.693040 2.692878 0.000000 16 C 4.234582 3.271748 2.864523 3.360176 2.288877 17 C 4.580741 4.176839 3.360269 2.864567 2.288878 18 H 3.796500 4.529701 2.259964 2.259713 1.096543 19 H 4.486213 2.895386 3.314568 4.200085 3.259950 20 H 5.167883 4.787754 4.200182 3.314705 3.259952 21 H 5.404198 5.446921 3.698858 3.698727 1.098506 22 O 4.618601 4.848670 3.264450 2.303589 1.457017 23 O 4.005083 3.438170 2.303534 3.264226 1.457016 16 17 18 19 20 16 C 0.000000 17 C 1.344777 0.000000 18 H 3.046630 3.046627 0.000000 19 H 1.068015 2.245174 3.956738 0.000000 20 H 2.245174 1.068015 3.956730 2.900221 0.000000 21 H 2.944707 2.944711 1.862711 3.842503 3.842515 22 O 2.261715 1.407110 2.084222 3.323239 2.069288 23 O 1.407112 2.261716 2.084221 2.069289 3.323240 21 22 23 21 H 0.000000 22 O 2.083467 0.000000 23 O 2.083468 2.331534 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7764401 0.9642977 0.9197814 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.3058427563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000326 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.517639581254E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=6.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.88D-05 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.12D-06 Max=2.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.19D-07 Max=5.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.02D-07 Max=9.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.83D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.96D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.001066916 -0.000036448 0.000300896 2 6 0.001066461 0.000036440 0.000300492 3 6 0.003989673 0.000113288 0.002001410 4 6 0.001956160 0.000014047 0.000836782 5 6 0.001955978 -0.000014065 0.000836857 6 6 0.003990251 -0.000113530 0.002001857 7 1 0.000036351 0.000002193 -0.000008260 8 1 0.000036259 -0.000002199 -0.000008329 9 1 0.000577114 -0.000012435 0.000312977 10 1 -0.000058863 0.000007147 0.000156445 11 1 -0.000058942 -0.000007164 0.000156486 12 1 0.000577215 0.000012401 0.000313043 13 1 0.000156829 0.000029795 -0.000173627 14 1 0.000156857 -0.000029749 -0.000173576 15 6 -0.001334642 0.000000059 0.000139015 16 6 -0.003531172 0.000006338 -0.002003268 17 6 -0.003531223 -0.000006198 -0.002003233 18 1 0.000054883 -0.000000032 -0.000029589 19 1 -0.000299471 0.000001144 -0.000173889 20 1 -0.000299531 -0.000001128 -0.000173926 21 1 -0.000146756 0.000000039 0.000178684 22 8 -0.003179711 -0.000018144 -0.001393100 23 8 -0.003180636 0.000018201 -0.001394147 ------------------------------------------------------------------- Cartesian Forces: Max 0.003990251 RMS 0.001271756 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 = 0.000000144 at pt 34 Maximum DWI gradient std dev = 0.004235220 at pt 71 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.41111 # 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 2.071388 -0.730704 -0.669508 2 6 0 2.071400 0.730807 -0.669402 3 6 0 1.450722 1.419572 0.301399 4 6 0 0.793497 0.771233 1.483237 5 6 0 0.793528 -0.771419 1.483150 6 6 0 1.450717 -1.419600 0.301204 7 1 0 2.574564 -1.223254 -1.497804 8 1 0 2.574599 1.223469 -1.497617 9 1 0 1.399408 2.507515 0.292848 10 1 0 1.299962 1.134846 2.402319 11 1 0 1.300062 -1.135117 2.402162 12 1 0 1.399389 -2.507541 0.292501 13 1 0 -0.251643 -1.146339 1.550281 14 1 0 -0.251692 1.146107 1.550350 15 6 0 -2.404835 0.000060 0.397151 16 6 0 -0.910564 -0.672365 -1.201218 17 6 0 -0.910536 0.672346 -1.201251 18 1 0 -2.200449 0.000089 1.474521 19 1 0 -0.422902 -1.450048 -1.747165 20 1 0 -0.422830 1.449983 -1.747227 21 1 0 -3.463988 0.000069 0.105830 22 8 0 -1.763854 1.165780 -0.197165 23 8 0 -1.763889 -1.165713 -0.197095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461511 0.000000 3 C 2.439585 1.342420 0.000000 4 C 2.919440 2.503702 1.499677 0.000000 5 C 2.503702 2.919438 2.574661 1.542652 0.000000 6 C 1.342420 2.439584 2.839171 2.574662 1.499677 7 H 1.087137 2.181233 3.388905 4.004595 3.501762 8 H 2.181233 1.087137 2.130261 3.501761 4.004593 9 H 3.444379 2.129364 1.089186 2.190623 3.540525 10 H 3.675799 3.192778 2.125479 1.110601 2.176050 11 H 3.192749 3.675750 3.310942 2.176051 1.110601 12 H 2.129364 3.444379 3.927458 3.540524 2.190623 13 H 3.239860 3.721182 3.322899 2.184925 1.112410 14 H 3.721141 3.239834 2.129055 1.112409 2.184927 15 C 4.659222 4.659206 4.109683 3.464623 3.464693 16 C 3.029548 3.338237 3.494242 3.492005 3.181128 17 C 3.338139 3.029558 2.896867 3.181192 3.492035 18 H 4.835236 4.835188 4.089278 3.091674 3.091795 19 H 2.810745 3.484142 3.992718 4.104779 3.517837 20 H 3.483963 2.810712 2.776326 3.517961 4.104813 21 H 5.636982 5.636974 5.119337 4.540718 4.540776 22 O 4.304514 3.888621 3.262893 3.085362 3.621657 23 O 3.888671 4.304567 4.155228 3.621533 3.085300 6 7 8 9 10 6 C 0.000000 7 H 2.130262 0.000000 8 H 3.388906 2.446723 0.000000 9 H 3.927458 4.301868 2.497121 0.000000 10 H 3.310982 4.732463 4.103907 2.518725 0.000000 11 H 2.125476 4.103883 4.732404 4.210444 2.269963 12 H 1.089186 2.497123 4.301869 5.015055 4.210487 13 H 2.129059 4.157426 4.784696 4.202113 2.887431 14 H 3.322862 4.784646 4.157404 2.482110 1.770200 15 C 4.109734 5.466422 5.466409 4.557463 4.362792 16 C 2.896771 3.540842 3.978492 4.204740 4.597599 17 C 3.494156 3.978337 3.540866 3.306965 4.252755 18 H 4.089401 5.756043 5.755983 4.543402 3.794912 19 H 2.776183 3.016358 4.024298 4.810901 5.183450 20 H 3.992587 4.024025 3.016321 2.932718 4.504004 21 H 5.119370 6.366496 6.366497 5.474932 5.408956 22 O 4.155240 5.120646 4.529533 3.470820 4.018114 23 O 3.262890 4.529606 5.120745 4.872278 4.629980 11 12 13 14 15 11 H 0.000000 12 H 2.518746 0.000000 13 H 1.770202 2.482093 0.000000 14 H 2.887474 4.202070 2.292446 0.000000 15 C 4.362906 4.557535 2.698179 2.698021 0.000000 16 C 4.252688 3.306804 2.868724 3.363344 2.289058 17 C 4.597635 4.204608 3.363434 2.868769 2.289059 18 H 3.795100 4.543590 2.262273 2.262026 1.096585 19 H 4.503854 2.932451 3.315828 4.200350 3.260209 20 H 5.183486 4.810713 4.200447 3.315968 3.260211 21 H 5.409062 5.474978 3.704031 3.703902 1.098487 22 O 4.630141 4.872285 3.268982 2.311024 1.457042 23 O 4.018068 3.470811 2.310971 3.268764 1.457041 16 17 18 19 20 16 C 0.000000 17 C 1.344711 0.000000 18 H 3.045584 3.045581 0.000000 19 H 1.068019 2.245076 3.954976 0.000000 20 H 2.245076 1.068019 3.954969 2.900031 0.000000 21 H 2.946272 2.946275 1.862752 3.845079 3.845089 22 O 2.261637 1.407060 2.084223 3.323132 2.069253 23 O 1.407061 2.261638 2.084222 2.069253 3.323133 21 22 23 21 H 0.000000 22 O 2.083541 0.000000 23 O 2.083542 2.331493 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7728020 0.9560279 0.9131237 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.7768335871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000356 0.000000 0.000217 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.525329813476E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=6.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.07D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.00D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.81D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=2.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.001087903 -0.000029546 0.000328772 2 6 0.001087515 0.000029518 0.000328429 3 6 0.003473986 0.000074059 0.001695715 4 6 0.001845894 0.000012457 0.000761352 5 6 0.001845708 -0.000012464 0.000761393 6 6 0.003474468 -0.000074251 0.001696105 7 1 0.000047065 0.000001757 0.000000143 8 1 0.000046986 -0.000001765 0.000000084 9 1 0.000488517 -0.000015850 0.000259291 10 1 -0.000025642 0.000006177 0.000130500 11 1 -0.000025719 -0.000006192 0.000130532 12 1 0.000488603 0.000015825 0.000259350 13 1 0.000151511 0.000025728 -0.000133769 14 1 0.000151536 -0.000025686 -0.000133718 15 6 -0.001262347 0.000000042 0.000103512 16 6 -0.003107131 0.000004436 -0.001683184 17 6 -0.003107150 -0.000004306 -0.001683125 18 1 0.000050404 -0.000000028 -0.000033448 19 1 -0.000266061 0.000001023 -0.000148762 20 1 -0.000266104 -0.000001007 -0.000148784 21 1 -0.000135012 0.000000032 0.000166203 22 8 -0.003022081 -0.000008039 -0.001327858 23 8 -0.003022851 0.000008080 -0.001328731 ------------------------------------------------------------------- Cartesian Forces: Max 0.003474468 RMS 0.001140877 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 = 0.000000131 at pt 34 Maximum DWI gradient std dev = 0.004114103 at pt 71 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 = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.66878 # 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 2.076154 -0.730738 -0.668156 2 6 0 2.076163 0.730840 -0.668052 3 6 0 1.464555 1.419820 0.308133 4 6 0 0.801178 0.771224 1.486304 5 6 0 0.801208 -0.771410 1.486217 6 6 0 1.464552 -1.419849 0.307941 7 1 0 2.577318 -1.223206 -1.497745 8 1 0 2.577349 1.223421 -1.497561 9 1 0 1.422154 2.508169 0.304869 10 1 0 1.299831 1.135387 2.409225 11 1 0 1.299926 -1.135658 2.409070 12 1 0 1.422139 -2.508197 0.304524 13 1 0 -0.245063 -1.145378 1.544382 14 1 0 -0.245109 1.145148 1.544454 15 6 0 -2.410096 0.000060 0.397524 16 6 0 -0.923055 -0.672337 -1.207843 17 6 0 -0.923027 0.672320 -1.207875 18 1 0 -2.197931 0.000088 1.473438 19 1 0 -0.435509 -1.449955 -1.753999 20 1 0 -0.435439 1.449890 -1.754062 21 1 0 -3.471284 0.000070 0.113808 22 8 0 -1.773291 1.165783 -0.201313 23 8 0 -1.773329 -1.165717 -0.201246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461578 0.000000 3 C 2.439692 1.342273 0.000000 4 C 2.919444 2.503691 1.499611 0.000000 5 C 2.503691 2.919442 2.574763 1.542634 0.000000 6 C 1.342273 2.439691 2.839669 2.574763 1.499611 7 H 1.087156 2.181248 3.388957 4.004619 3.501816 8 H 2.181248 1.087156 2.130121 3.501816 4.004617 9 H 3.444563 2.129132 1.089180 2.190521 3.540735 10 H 3.681762 3.199372 2.126646 1.110429 2.176337 11 H 3.199345 3.681717 3.312327 2.176338 1.110429 12 H 2.129132 3.444563 3.928248 3.540734 2.190521 13 H 3.233466 3.715259 3.321348 2.184344 1.112618 14 H 3.715219 3.233441 2.127648 1.112617 2.184346 15 C 4.668637 4.668620 4.127545 3.477414 3.477483 16 C 3.047938 3.354935 3.517952 3.509313 3.200134 17 C 3.354840 3.047946 2.925335 3.200198 3.509342 18 H 4.836149 4.836100 4.097240 3.096687 3.096806 19 H 2.829271 3.499092 4.012261 4.118567 3.533963 20 H 3.498917 2.829239 2.804199 3.534089 4.118602 21 H 5.649744 5.649734 5.139645 4.553279 4.553337 22 O 4.316591 3.901964 3.287509 3.103485 3.637104 23 O 3.902016 4.316645 4.174729 3.636983 3.103426 6 7 8 9 10 6 C 0.000000 7 H 2.130122 0.000000 8 H 3.388957 2.446627 0.000000 9 H 3.928248 4.301974 2.496759 0.000000 10 H 3.312364 4.739129 4.111299 2.515514 0.000000 11 H 2.126643 4.111277 4.739074 4.209523 2.271045 12 H 1.089179 2.496761 4.301975 5.016366 4.209564 13 H 2.127652 4.150474 4.778142 4.202906 2.887306 14 H 3.321312 4.778093 4.150452 2.484787 1.770526 15 C 4.127597 5.473821 5.473807 4.580975 4.370293 16 C 2.925242 3.555294 3.991324 4.231303 4.614354 17 C 3.517869 3.991173 3.555315 3.340451 4.270707 18 H 4.097363 5.755639 5.755578 4.556429 3.794593 19 H 2.804056 3.032195 4.036088 4.832866 5.198829 20 H 4.012134 4.035820 3.032156 2.968131 4.521397 21 H 5.139682 6.378016 6.378014 5.502072 5.414925 22 O 4.174741 5.129894 4.540006 3.502726 4.032358 23 O 3.287510 4.540082 5.129991 4.895376 4.642622 11 12 13 14 15 11 H 0.000000 12 H 2.515534 0.000000 13 H 1.770529 2.484771 0.000000 14 H 2.887347 4.202865 2.290526 0.000000 15 C 4.370404 4.581051 2.704566 2.704411 0.000000 16 C 4.270640 3.340295 2.873706 3.367195 2.289238 17 C 4.614390 4.231175 3.367281 2.873753 2.289239 18 H 3.794777 4.556617 2.265131 2.264888 1.096633 19 H 4.521245 2.967870 3.317884 4.201262 3.260459 20 H 5.198867 4.832683 4.201357 3.318027 3.260460 21 H 5.415030 5.502124 3.710403 3.710276 1.098460 22 O 4.642779 4.895383 3.274813 2.320230 1.457064 23 O 4.032313 3.502723 2.320178 3.274602 1.457063 16 17 18 19 20 16 C 0.000000 17 C 1.344657 0.000000 18 H 3.044131 3.044129 0.000000 19 H 1.068025 2.244989 3.952861 0.000000 20 H 2.244988 1.068025 3.952855 2.899845 0.000000 21 H 2.948281 2.948284 1.862799 3.848014 3.848022 22 O 2.261568 1.406991 2.084216 3.323038 2.069202 23 O 1.406992 2.261569 2.084216 2.069202 3.323039 21 22 23 21 H 0.000000 22 O 2.083595 0.000000 23 O 2.083595 2.331500 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694765 0.9476483 0.9062777 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.2420729749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000384 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.532164318519E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.78D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.03D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.82D-08 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.78D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=2.87D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.001104308 -0.000023264 0.000347675 2 6 0.001103979 0.000023222 0.000347386 3 6 0.003009819 0.000047221 0.001423315 4 6 0.001726233 0.000010726 0.000684534 5 6 0.001726048 -0.000010725 0.000684547 6 6 0.003010219 -0.000047375 0.001423655 7 1 0.000056874 0.000001431 0.000007216 8 1 0.000056807 -0.000001440 0.000007166 9 1 0.000409474 -0.000016402 0.000211870 10 1 0.000001244 0.000005270 0.000108300 11 1 0.000001170 -0.000005284 0.000108324 12 1 0.000409547 0.000016385 0.000211924 13 1 0.000143874 0.000021858 -0.000099911 14 1 0.000143896 -0.000021819 -0.000099861 15 6 -0.001194876 0.000000026 0.000071111 16 6 -0.002729747 0.000003038 -0.001406045 17 6 -0.002729735 -0.000002917 -0.001405965 18 1 0.000043590 -0.000000025 -0.000036382 19 1 -0.000234943 0.000000871 -0.000125680 20 1 -0.000234972 -0.000000857 -0.000125690 21 1 -0.000123538 0.000000026 0.000152013 22 8 -0.002849320 -0.000001366 -0.001244387 23 8 -0.002849951 0.000001400 -0.001245114 ------------------------------------------------------------------- Cartesian Forces: Max 0.003010219 RMS 0.001022117 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.003917478 at pt 47 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 = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.92645 # 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 2.081570 -0.730764 -0.666544 2 6 0 2.081578 0.730866 -0.666441 3 6 0 1.478025 1.419996 0.314469 4 6 0 0.809229 0.771218 1.489394 5 6 0 0.809259 -0.771404 1.489307 6 6 0 1.478024 -1.420026 0.314278 7 1 0 2.580937 -1.223163 -1.497281 8 1 0 2.580964 1.223378 -1.497099 9 1 0 1.443547 2.508619 0.315867 10 1 0 1.300948 1.135886 2.415646 11 1 0 1.301040 -1.136159 2.415492 12 1 0 1.443536 -2.508648 0.315525 13 1 0 -0.237952 -1.144450 1.539476 14 1 0 -0.237996 1.144221 1.539551 15 6 0 -2.415705 0.000060 0.397793 16 6 0 -0.935409 -0.672315 -1.214055 17 6 0 -0.935380 0.672298 -1.214087 18 1 0 -2.195529 0.000087 1.472149 19 1 0 -0.448009 -1.449866 -1.760454 20 1 0 -0.447941 1.449801 -1.760517 21 1 0 -3.478927 0.000072 0.121928 22 8 0 -1.783269 1.165806 -0.205659 23 8 0 -1.783309 -1.165740 -0.205595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461630 0.000000 3 C 2.439759 1.342148 0.000000 4 C 2.919396 2.503622 1.499550 0.000000 5 C 2.503622 2.919395 2.574826 1.542622 0.000000 6 C 1.342148 2.439759 2.840022 2.574827 1.499550 7 H 1.087174 2.181257 3.388974 4.004588 3.501805 8 H 2.181258 1.087174 2.130003 3.501804 4.004587 9 H 3.444678 2.128948 1.089169 2.190453 3.540881 10 H 3.686957 3.205103 2.127679 1.110276 2.176607 11 H 3.205078 3.686914 3.313541 2.176608 1.110276 12 H 2.128948 3.444678 3.928796 3.540880 2.190453 13 H 3.227668 3.709865 3.319880 2.183776 1.112802 14 H 3.709826 3.227644 2.126407 1.112802 2.183778 15 C 4.678932 4.678913 4.145395 3.490914 3.490982 16 C 3.066813 3.372092 3.541019 3.526497 3.218983 17 C 3.371998 3.066820 2.952975 3.219046 3.526525 18 H 4.837533 4.837484 4.105041 3.102178 3.102296 19 H 2.848248 3.514437 4.031256 4.132235 3.549927 20 H 3.514266 2.848216 2.831219 3.550053 4.132271 21 H 5.663474 5.663462 5.159906 4.566499 4.566556 22 O 4.329708 3.916444 3.312278 3.122491 3.653340 23 O 3.916499 4.329762 4.194377 3.653224 3.122435 6 7 8 9 10 6 C 0.000000 7 H 2.130004 0.000000 8 H 3.388974 2.446541 0.000000 9 H 3.928796 4.302018 2.496480 0.000000 10 H 3.313576 4.744943 4.117726 2.512728 0.000000 11 H 2.127676 4.117706 4.744891 4.208698 2.272045 12 H 1.089169 2.496481 4.302019 5.017267 4.208737 13 H 2.126411 4.144179 4.772178 4.203518 2.887182 14 H 3.319846 4.772131 4.144158 2.487281 1.770864 15 C 4.145449 5.482154 5.482137 4.603630 4.378966 16 C 2.952885 3.570481 4.004827 4.256575 4.630940 17 C 3.540937 4.004679 3.570499 3.372259 4.288477 18 H 4.105164 5.755734 5.755672 4.568653 3.795467 19 H 2.831079 3.048798 4.048489 4.853730 5.213902 20 H 4.031132 4.048226 3.048757 3.001698 4.538446 21 H 5.159946 6.390625 6.390619 5.528216 5.422031 22 O 4.194388 5.140209 4.551666 3.533762 4.047781 23 O 3.312283 4.551745 5.140306 4.917868 4.656288 11 12 13 14 15 11 H 0.000000 12 H 2.512746 0.000000 13 H 1.770866 2.487266 0.000000 14 H 2.887220 4.203479 2.288671 0.000000 15 C 4.379075 4.603708 2.712187 2.712035 0.000000 16 C 4.288410 3.372108 2.879460 3.371725 2.289414 17 C 4.630976 4.256450 3.371807 2.879510 2.289415 18 H 3.795648 4.568842 2.268613 2.268374 1.096686 19 H 4.538294 3.001441 3.320683 4.202787 3.260696 20 H 5.213941 4.853551 4.202879 3.320829 3.260697 21 H 5.422134 5.528272 3.717969 3.717844 1.098427 22 O 4.656441 4.917877 3.281888 2.331114 1.457084 23 O 4.047737 3.533765 2.331063 3.281683 1.457083 16 17 18 19 20 16 C 0.000000 17 C 1.344612 0.000000 18 H 3.042321 3.042319 0.000000 19 H 1.068033 2.244911 3.950431 0.000000 20 H 2.244911 1.068034 3.950426 2.899667 0.000000 21 H 2.950667 2.950670 1.862850 3.851252 3.851259 22 O 2.261508 1.406908 2.084203 3.322957 2.069139 23 O 1.406909 2.261508 2.084202 2.069139 3.322958 21 22 23 21 H 0.000000 22 O 2.083628 0.000000 23 O 2.083629 2.331546 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7664741 0.9391774 0.8992537 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.7023274390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000410 0.000000 0.000230 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.538231996503E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=6.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.73D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.99D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.62D-08 Max=8.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.75D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=2.83D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.001113665 -0.000017578 0.000357448 2 6 0.001113387 0.000017524 0.000357203 3 6 0.002596317 0.000029543 0.001183470 4 6 0.001599023 0.000008923 0.000607016 5 6 0.001598840 -0.000008912 0.000607009 6 6 0.002596649 -0.000029665 0.001183767 7 1 0.000065514 0.000001158 0.000012977 8 1 0.000065457 -0.000001168 0.000012935 9 1 0.000340119 -0.000015022 0.000170742 10 1 0.000021954 0.000004424 0.000089371 11 1 0.000021882 -0.000004437 0.000089389 12 1 0.000340180 0.000015011 0.000170790 13 1 0.000134510 0.000018238 -0.000072008 14 1 0.000134530 -0.000018203 -0.000071958 15 6 -0.001132153 0.000000016 0.000041365 16 6 -0.002394520 0.000002005 -0.001166546 17 6 -0.002394493 -0.000001891 -0.001166457 18 1 0.000034914 -0.000000022 -0.000038282 19 1 -0.000206359 0.000000709 -0.000104828 20 1 -0.000206378 -0.000000695 -0.000104830 21 1 -0.000112637 0.000000021 0.000136451 22 8 -0.002664944 0.000002524 -0.001147210 23 8 -0.002665456 -0.000002502 -0.001147815 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665456 RMS 0.000914379 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.003671408 at pt 47 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 = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.18412 # 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 2.087687 -0.730784 -0.664673 2 6 0 2.087694 0.730886 -0.664571 3 6 0 1.491105 1.420118 0.320375 4 6 0 0.817594 0.771215 1.492463 5 6 0 0.817622 -0.771401 1.492377 6 6 0 1.491105 -1.420148 0.320185 7 1 0 2.585511 -1.223124 -1.496391 8 1 0 2.585535 1.223338 -1.496213 9 1 0 1.463515 2.508912 0.325797 10 1 0 1.303257 1.136338 2.421568 11 1 0 1.303345 -1.136612 2.421416 12 1 0 1.463508 -2.508942 0.325458 13 1 0 -0.230383 -1.143563 1.535528 14 1 0 -0.230426 1.143336 1.535606 15 6 0 -2.421699 0.000060 0.397938 16 6 0 -0.947618 -0.672297 -1.219841 17 6 0 -0.947589 0.672280 -1.219872 18 1 0 -2.193416 0.000085 1.470657 19 1 0 -0.460354 -1.449782 -1.766472 20 1 0 -0.460286 1.449719 -1.766536 21 1 0 -3.486914 0.000073 0.130035 22 8 0 -1.793743 1.165844 -0.210145 23 8 0 -1.793785 -1.165777 -0.210082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461670 0.000000 3 C 2.439797 1.342042 0.000000 4 C 2.919310 2.503513 1.499494 0.000000 5 C 2.503513 2.919310 2.574864 1.542617 0.000000 6 C 1.342042 2.439797 2.840266 2.574864 1.499495 7 H 1.087191 2.181262 3.388967 4.004519 3.501745 8 H 2.181262 1.087191 2.129904 3.501745 4.004518 9 H 3.444743 2.128804 1.089157 2.190414 3.540980 10 H 3.691389 3.209982 2.128574 1.110143 2.176857 11 H 3.209959 3.691350 3.314588 2.176858 1.110144 12 H 2.128804 3.444743 3.929161 3.540980 2.190414 13 H 3.222533 3.705061 3.318521 2.183228 1.112961 14 H 3.705024 3.222510 2.125338 1.112960 2.183230 15 C 4.690185 4.690166 4.163246 3.505094 3.505161 16 C 3.086212 3.389743 3.563402 3.543486 3.237594 17 C 3.389651 3.086217 2.979740 3.237657 3.543513 18 H 4.839591 4.839542 4.112826 3.108263 3.108379 19 H 2.867652 3.530162 4.049623 4.145677 3.565602 20 H 3.529994 2.867621 2.857271 3.565728 4.145713 21 H 5.678194 5.678181 5.180100 4.580356 4.580413 22 O 4.343880 3.932079 3.337115 3.142242 3.670249 23 O 3.932136 4.343934 4.214112 3.670136 3.142188 6 7 8 9 10 6 C 0.000000 7 H 2.129905 0.000000 8 H 3.388967 2.446462 0.000000 9 H 3.929161 4.302016 2.496267 0.000000 10 H 3.314621 4.749910 4.123204 2.510358 0.000000 11 H 2.128572 4.123185 4.749862 4.207982 2.272949 12 H 1.089157 2.496269 4.302017 5.017854 4.208019 13 H 2.125343 4.138614 4.766872 4.203964 2.887051 14 H 3.318489 4.766828 4.138594 2.489552 1.771203 15 C 4.163301 5.491523 5.491504 4.625412 4.388793 16 C 2.979653 3.586487 4.019077 4.280496 4.647306 17 C 3.563322 4.018932 3.586502 3.402313 4.306013 18 H 4.112949 5.756541 5.756478 4.580181 3.797634 19 H 2.857133 3.066205 4.061533 4.873410 5.228577 20 H 4.049502 4.061274 3.066162 3.033275 4.555052 21 H 5.180141 6.404360 6.404350 5.553319 5.430282 22 O 4.214123 5.151647 4.564576 3.563818 4.064258 23 O 3.337123 4.564659 5.151742 4.939687 4.670865 11 12 13 14 15 11 H 0.000000 12 H 2.510375 0.000000 13 H 1.771205 2.489537 0.000000 14 H 2.887087 4.203927 2.286899 0.000000 15 C 4.388900 4.625493 2.721002 2.720854 0.000000 16 C 4.305946 3.402167 2.885927 3.376888 2.289583 17 C 4.647341 4.280375 3.376967 2.885980 2.289583 18 H 3.797810 4.580370 2.272804 2.272570 1.096740 19 H 4.554900 3.033024 3.324133 4.204860 3.260919 20 H 5.228617 4.873235 4.204949 3.324281 3.260920 21 H 5.430383 5.553380 3.726702 3.726580 1.098388 22 O 4.671014 4.939697 3.290111 2.343526 1.457101 23 O 4.064215 3.563825 2.343475 3.289913 1.457101 16 17 18 19 20 16 C 0.000000 17 C 1.344576 0.000000 18 H 3.040212 3.040210 0.000000 19 H 1.068043 2.244842 3.947736 0.000000 20 H 2.244842 1.068043 3.947732 2.899501 0.000000 21 H 2.953349 2.953351 1.862902 3.854723 3.854728 22 O 2.261454 1.406816 2.084185 3.322887 2.069068 23 O 1.406817 2.261454 2.084184 2.069069 3.322888 21 22 23 21 H 0.000000 22 O 2.083644 0.000000 23 O 2.083644 2.331621 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7638074 0.9306372 0.8920659 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1586710055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000433 0.000000 0.000233 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.543614397437E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.69D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.69D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=9.42D-08 Max=8.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.80D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.001113958 -0.000012547 0.000358580 2 6 0.001113723 0.000012485 0.000358372 3 6 0.002232208 0.000018415 0.000974956 4 6 0.001466551 0.000007163 0.000529621 5 6 0.001466373 -0.000007147 0.000529604 6 6 0.002232483 -0.000018510 0.000975214 7 1 0.000072726 0.000000922 0.000017468 8 1 0.000072678 -0.000000932 0.000017432 9 1 0.000280339 -0.000012553 0.000135732 10 1 0.000036806 0.000003644 0.000073261 11 1 0.000036739 -0.000003655 0.000073274 12 1 0.000280391 0.000012545 0.000135774 13 1 0.000124002 0.000014923 -0.000049885 14 1 0.000124020 -0.000014891 -0.000049837 15 6 -0.001074022 0.000000005 0.000014016 16 6 -0.002097155 0.000001228 -0.000959905 17 6 -0.002097129 -0.000001124 -0.000959820 18 1 0.000024892 -0.000000020 -0.000039060 19 1 -0.000180396 0.000000551 -0.000086245 20 1 -0.000180405 -0.000000537 -0.000086239 21 1 -0.000102605 0.000000017 0.000119916 22 8 -0.002472881 0.000004332 -0.001040863 23 8 -0.002473294 -0.000004314 -0.001041365 ------------------------------------------------------------------- Cartesian Forces: Max 0.002473294 RMS 0.000816714 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 = 0.000000100 at pt 45 Maximum DWI gradient std dev = 0.003412511 at pt 47 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 = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.44179 # OF POINTS ALONG THE PATH = 25 # 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 2.094540 -0.730799 -0.662552 2 6 0 2.094546 0.730900 -0.662451 3 6 0 1.503782 1.420201 0.325829 4 6 0 0.826203 0.771215 1.495460 5 6 0 0.826230 -0.771401 1.495374 6 6 0 1.503784 -1.420232 0.325641 7 1 0 2.591118 -1.223089 -1.495067 8 1 0 2.591139 1.223302 -1.494891 9 1 0 1.482042 2.509092 0.334645 10 1 0 1.306654 1.136736 2.426982 11 1 0 1.306738 -1.137011 2.426832 12 1 0 1.482038 -2.509124 0.334309 13 1 0 -0.222445 -1.142726 1.532459 14 1 0 -0.222485 1.142501 1.532540 15 6 0 -2.428117 0.000060 0.397940 16 6 0 -0.959672 -0.672282 -1.225185 17 6 0 -0.959643 0.672266 -1.225216 18 1 0 -2.191790 0.000084 1.468971 19 1 0 -0.472498 -1.449706 -1.772004 20 1 0 -0.472431 1.449643 -1.772067 21 1 0 -3.495246 0.000074 0.137955 22 8 0 -1.804662 1.165890 -0.214704 23 8 0 -1.804705 -1.165824 -0.214644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461699 0.000000 3 C 2.439815 1.341952 0.000000 4 C 2.919203 2.503378 1.499445 0.000000 5 C 2.503378 2.919202 2.574885 1.542615 0.000000 6 C 1.341952 2.439814 2.840433 2.574885 1.499445 7 H 1.087207 2.181262 3.388944 4.004426 3.501655 8 H 2.181263 1.087207 2.129821 3.501654 4.004425 9 H 3.444772 2.128692 1.089144 2.190396 3.541047 10 H 3.695088 3.214043 2.129332 1.110032 2.177082 11 H 3.214021 3.695051 3.315475 2.177083 1.110032 12 H 2.128692 3.444772 3.929394 3.541047 2.190396 13 H 3.218102 3.700885 3.317290 2.182705 1.113094 14 H 3.700850 3.218080 2.124445 1.113093 2.182707 15 C 4.702470 4.702450 4.181128 3.519919 3.519984 16 C 3.106154 3.407908 3.585071 3.560188 3.255873 17 C 3.407817 3.106157 3.005597 3.255936 3.560214 18 H 4.842542 4.842492 4.120772 3.115065 3.115178 19 H 2.887455 3.546246 4.067303 4.158778 3.580858 20 H 3.546081 2.887422 2.882265 3.580984 4.158813 21 H 5.693918 5.693903 5.200226 4.594824 4.594880 22 O 4.359102 3.948862 3.361942 3.162575 3.687690 23 O 3.948922 4.359157 4.233878 3.687581 3.162523 6 7 8 9 10 6 C 0.000000 7 H 2.129821 0.000000 8 H 3.388944 2.446390 0.000000 9 H 3.929395 4.301984 2.496108 0.000000 10 H 3.315506 4.754060 4.127769 2.508385 0.000000 11 H 2.129329 4.127751 4.754016 4.207380 2.273747 12 H 1.089144 2.496109 4.301985 5.018216 4.207414 13 H 2.124449 4.133825 4.762267 4.204261 2.886912 14 H 3.317260 4.762225 4.133806 2.491574 1.771532 15 C 4.181184 5.502026 5.502004 4.646353 4.399722 16 C 3.005513 3.603378 4.034134 4.303043 4.663379 17 C 3.584993 4.033992 3.603390 3.430587 4.323238 18 H 4.120894 5.758288 5.758224 4.591172 3.801168 19 H 2.882130 3.084443 4.075246 4.891858 5.242761 20 H 4.067184 4.074991 3.084399 3.062782 4.571112 21 H 5.200270 6.419246 6.419233 5.577389 5.439660 22 O 4.233889 5.164245 4.578781 3.592826 4.081623 23 O 3.361954 4.578867 5.164339 4.960790 4.686206 11 12 13 14 15 11 H 0.000000 12 H 2.508401 0.000000 13 H 1.771534 2.491560 0.000000 14 H 2.886946 4.204227 2.285228 0.000000 15 C 4.399826 4.646436 2.730949 2.730806 0.000000 16 C 4.323171 3.430446 2.892995 3.382592 2.289740 17 C 4.663412 4.302925 3.382666 2.893051 2.289740 18 H 3.801339 4.591361 2.277799 2.277569 1.096794 19 H 4.570960 3.062537 3.328098 4.207381 3.261123 20 H 5.242802 4.891687 4.207465 3.328248 3.261124 21 H 5.439759 5.577454 3.736558 3.736439 1.098343 22 O 4.686350 4.960800 3.299349 2.357264 1.457116 23 O 4.081580 3.592838 2.357212 3.299157 1.457116 16 17 18 19 20 16 C 0.000000 17 C 1.344548 0.000000 18 H 3.037872 3.037870 0.000000 19 H 1.068053 2.244783 3.944841 0.000000 20 H 2.244783 1.068053 3.944838 2.899349 0.000000 21 H 2.956239 2.956241 1.862955 3.858343 3.858348 22 O 2.261406 1.406718 2.084163 3.322828 2.068993 23 O 1.406718 2.261406 2.084163 2.068993 3.322828 21 22 23 21 H 0.000000 22 O 2.083644 0.000000 23 O 2.083644 2.331714 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7614908 0.9220522 0.8847320 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6124545235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000452 0.000000 0.000234 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.548385791785E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.65D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.92D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.70D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.001103896 -0.000008299 0.000352027 2 6 0.001103698 0.000008233 0.000351852 3 6 0.001915508 0.000011767 0.000796049 4 6 0.001331376 0.000005570 0.000453254 5 6 0.001331206 -0.000005549 0.000453227 6 6 0.001915735 -0.000011842 0.000796274 7 1 0.000078318 0.000000716 0.000020767 8 1 0.000078276 -0.000000725 0.000020737 9 1 0.000229780 -0.000009695 0.000106509 10 1 0.000046300 0.000002929 0.000059557 11 1 0.000046237 -0.000002939 0.000059568 12 1 0.000229824 0.000009690 0.000106547 13 1 0.000112882 0.000011974 -0.000033199 14 1 0.000112899 -0.000011945 -0.000033155 15 6 -0.001020237 -0.000000003 -0.000011054 16 6 -0.001833665 0.000000638 -0.000781871 17 6 -0.001833626 -0.000000542 -0.000781780 18 1 0.000014064 -0.000000017 -0.000038675 19 1 -0.000157010 0.000000406 -0.000069856 20 1 -0.000157014 -0.000000393 -0.000069847 21 1 -0.000093674 0.000000013 0.000102859 22 8 -0.002277223 0.000004711 -0.000929685 23 8 -0.002277552 -0.000004697 -0.000930103 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277552 RMS 0.000728299 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 = 0.000000092 at pt 45 Maximum DWI gradient std dev = 0.003176093 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.69946 # 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 2.102152 -0.730810 -0.660200 2 6 0 2.102156 0.730911 -0.660100 3 6 0 1.516065 1.420259 0.330822 4 6 0 0.834977 0.771216 1.498327 5 6 0 0.835004 -0.771402 1.498240 6 6 0 1.516068 -1.420289 0.330635 7 1 0 2.597813 -1.223056 -1.493307 8 1 0 2.597831 1.223269 -1.493133 9 1 0 1.499170 2.509197 0.342430 10 1 0 1.310988 1.137079 2.431885 11 1 0 1.311067 -1.137355 2.431736 12 1 0 1.499169 -2.509229 0.342096 13 1 0 -0.214232 -1.141947 1.530137 14 1 0 -0.214271 1.141724 1.530222 15 6 0 -2.435000 0.000060 0.397775 16 6 0 -0.971558 -0.672270 -1.230066 17 6 0 -0.971529 0.672255 -1.230097 18 1 0 -2.190863 0.000083 1.467106 19 1 0 -0.484400 -1.449637 -1.777001 20 1 0 -0.484333 1.449575 -1.777064 21 1 0 -3.503930 0.000075 0.145496 22 8 0 -1.815966 1.165942 -0.219269 23 8 0 -1.816010 -1.165875 -0.219210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461721 0.000000 3 C 2.439819 1.341875 0.000000 4 C 2.919084 2.503233 1.499401 0.000000 5 C 2.503233 2.919084 2.574895 1.542618 0.000000 6 C 1.341876 2.439819 2.840548 2.574895 1.499401 7 H 1.087223 2.181261 3.388914 4.004321 3.501548 8 H 2.181261 1.087223 2.129750 3.501548 4.004321 9 H 3.444778 2.128605 1.089131 2.190394 3.541093 10 H 3.698099 3.217342 2.129955 1.109942 2.177281 11 H 3.217322 3.698065 3.316210 2.177282 1.109942 12 H 2.128605 3.444778 3.929540 3.541093 2.190394 13 H 3.214381 3.697349 3.316199 2.182211 1.113201 14 H 3.697316 3.214360 2.123724 1.113200 2.182212 15 C 4.715849 4.715828 4.199090 3.535343 3.535407 16 C 3.126638 3.426587 3.606011 3.576500 3.273706 17 C 3.426498 3.126640 3.030528 3.273768 3.576525 18 H 4.846608 4.846558 4.129086 3.122712 3.122823 19 H 2.907612 3.562657 4.084247 4.171417 3.595557 20 H 3.562494 2.907578 2.906137 3.595683 4.171451 21 H 5.710647 5.710630 5.220307 4.609872 4.609928 22 O 4.375355 3.966769 3.386695 3.183307 3.705506 23 O 3.966831 4.375409 4.253627 3.705400 3.183256 6 7 8 9 10 6 C 0.000000 7 H 2.129751 0.000000 8 H 3.388914 2.446325 0.000000 9 H 3.929540 4.301937 2.495988 0.000000 10 H 3.316239 4.757445 4.131484 2.506779 0.000000 11 H 2.129953 4.131467 4.757405 4.206890 2.274434 12 H 1.089131 2.495989 4.301937 5.018425 4.206921 13 H 2.123728 4.129817 4.758372 4.204431 2.886763 14 H 3.316171 4.758333 4.129799 2.493333 1.771844 15 C 4.199148 5.513748 5.513725 4.666532 4.411671 16 C 3.030447 3.621198 4.050038 4.324231 4.679065 17 C 3.605935 4.049900 3.621207 3.457101 4.340052 18 H 4.129208 5.761209 5.761144 4.601836 3.806116 19 H 2.906005 3.103523 4.089639 4.909063 5.256352 20 H 4.084131 4.089389 3.103476 3.090200 4.586510 21 H 5.220353 6.435292 6.435277 5.600489 5.450117 22 O 4.253638 5.178023 4.594303 3.620768 4.099669 23 O 3.386710 4.594391 5.178115 4.981166 4.702129 11 12 13 14 15 11 H 0.000000 12 H 2.506793 0.000000 13 H 1.771846 2.493320 0.000000 14 H 2.886795 4.204400 2.283670 0.000000 15 C 4.411771 4.666618 2.741940 2.741801 0.000000 16 C 4.339986 3.456965 2.900494 3.388695 2.289882 17 C 4.679097 4.324116 3.388764 2.900552 2.289882 18 H 3.806282 4.602024 2.283697 2.283472 1.096846 19 H 4.586359 3.089960 3.332391 4.210207 3.261306 20 H 5.256392 4.908895 4.210287 3.332543 3.261307 21 H 5.450214 5.600558 3.747473 3.747356 1.098296 22 O 4.702269 4.981177 3.309429 2.372073 1.457130 23 O 4.099627 3.620785 2.372021 3.309244 1.457129 16 17 18 19 20 16 C 0.000000 17 C 1.344525 0.000000 18 H 3.035375 3.035373 0.000000 19 H 1.068064 2.244733 3.941819 0.000000 20 H 2.244733 1.068064 3.941816 2.899212 0.000000 21 H 2.959244 2.959245 1.863007 3.862023 3.862027 22 O 2.261362 1.406617 2.084139 3.322777 2.068917 23 O 1.406618 2.261363 2.084139 2.068918 3.322778 21 22 23 21 H 0.000000 22 O 2.083631 0.000000 23 O 2.083632 2.331816 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7595413 0.9134481 0.8772720 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0652531048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000466 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.552613374459E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.61D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.89D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.50D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.04D-08 Max=8.48D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.67D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.001083068 -0.000004908 0.000339066 2 6 0.001082902 0.000004839 0.000338916 3 6 0.001643429 0.000007992 0.000644514 4 6 0.001196135 0.000004235 0.000378886 5 6 0.001195973 -0.000004210 0.000378854 6 6 0.001643619 -0.000008049 0.000644710 7 1 0.000082192 0.000000545 0.000022997 8 1 0.000082157 -0.000000555 0.000022971 9 1 0.000187837 -0.000006955 0.000082592 10 1 0.000051082 0.000002277 0.000047910 11 1 0.000051024 -0.000002286 0.000047918 12 1 0.000187873 0.000006952 0.000082624 13 1 0.000101598 0.000009432 -0.000021450 14 1 0.000101613 -0.000009405 -0.000021408 15 6 -0.000970429 -0.000000010 -0.000033832 16 6 -0.001600313 0.000000188 -0.000628650 17 6 -0.001600277 -0.000000100 -0.000628563 18 1 0.000002968 -0.000000015 -0.000037153 19 1 -0.000136089 0.000000280 -0.000055522 20 1 -0.000136089 -0.000000269 -0.000055511 21 1 -0.000085991 0.000000010 0.000085747 22 8 -0.002082011 0.000004243 -0.000817633 23 8 -0.002082271 -0.000004230 -0.000817983 ------------------------------------------------------------------- Cartesian Forces: Max 0.002082271 RMS 0.000648414 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 = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.002979086 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.95713 # 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 2.110527 -0.730818 -0.657640 2 6 0 2.110530 0.730918 -0.657541 3 6 0 1.527978 1.420299 0.335354 4 6 0 0.843830 0.771219 1.500998 5 6 0 0.843855 -0.771404 1.500911 6 6 0 1.527983 -1.420330 0.335169 7 1 0 2.605631 -1.223028 -1.491121 8 1 0 2.605646 1.223239 -1.490949 9 1 0 1.514995 2.509253 0.349201 10 1 0 1.316064 1.137367 2.436277 11 1 0 1.316138 -1.137644 2.436130 12 1 0 1.514998 -2.509286 0.348871 13 1 0 -0.205848 -1.141228 1.528385 14 1 0 -0.205885 1.141008 1.528474 15 6 0 -2.442397 0.000060 0.397421 16 6 0 -0.983260 -0.672261 -1.234462 17 6 0 -0.983231 0.672246 -1.234492 18 1 0 -2.190854 0.000081 1.465082 19 1 0 -0.496020 -1.449576 -1.781419 20 1 0 -0.495953 1.449516 -1.781480 21 1 0 -3.512977 0.000076 0.152461 22 8 0 -1.827594 1.165993 -0.223770 23 8 0 -1.827640 -1.165926 -0.223713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461736 0.000000 3 C 2.439816 1.341810 0.000000 4 C 2.918964 2.503087 1.499364 0.000000 5 C 2.503087 2.918964 2.574900 1.542623 0.000000 6 C 1.341810 2.439816 2.840629 2.574900 1.499364 7 H 1.087239 2.181258 3.388882 4.004215 3.501438 8 H 2.181258 1.087239 2.129691 3.501438 4.004215 9 H 3.444771 2.128536 1.089120 2.190402 3.541126 10 H 3.700488 3.219952 2.130455 1.109872 2.177452 11 H 3.219934 3.700457 3.316807 2.177453 1.109872 12 H 2.128537 3.444771 3.929630 3.541126 2.190402 13 H 3.211345 3.694430 3.315253 2.181749 1.113285 14 H 3.694400 3.211326 2.123163 1.113284 2.181750 15 C 4.730376 4.730353 4.217204 3.551318 3.551381 16 C 3.147645 3.445764 3.626217 3.592303 3.290965 17 C 3.445676 3.147645 3.054533 3.291027 3.592326 18 H 4.852014 4.851964 4.137997 3.131334 3.131443 19 H 2.928067 3.579351 4.100424 4.183466 3.609553 20 H 3.579191 2.928032 2.928846 3.609677 4.183499 21 H 5.728373 5.728356 5.240392 4.625471 4.625526 22 O 4.392599 3.985758 3.411328 3.204244 3.723530 23 O 3.985821 4.392654 4.273324 3.723428 3.204195 6 7 8 9 10 6 C 0.000000 7 H 2.129691 0.000000 8 H 3.388882 2.446267 0.000000 9 H 3.929630 4.301882 2.495898 0.000000 10 H 3.316833 4.760137 4.134430 2.505501 0.000000 11 H 2.130453 4.134414 4.760100 4.206503 2.275010 12 H 1.089119 2.495899 4.301883 5.018539 4.206533 13 H 2.123167 4.126563 4.755164 4.204497 2.886603 14 H 3.315227 4.755128 4.126546 2.494836 1.772131 15 C 4.217263 5.526764 5.526739 4.686078 4.424526 16 C 3.054455 3.639967 4.066811 4.344112 4.694249 17 C 3.626142 4.066676 3.639973 3.481927 4.356334 18 H 4.138119 5.765536 5.765470 4.612424 3.812494 19 H 2.928717 3.123433 4.104710 4.925043 5.269239 20 H 4.100309 4.104463 3.123383 3.115567 4.601122 21 H 5.240440 6.452496 6.452478 5.622738 5.461582 22 O 4.273333 5.192984 4.611143 3.647677 4.118162 23 O 3.411346 4.611234 5.193075 5.000839 4.718430 11 12 13 14 15 11 H 0.000000 12 H 2.505514 0.000000 13 H 1.772133 2.494824 0.000000 14 H 2.886632 4.204468 2.282236 0.000000 15 C 4.424623 4.686166 2.753865 2.753730 0.000000 16 C 4.356267 3.481795 2.908200 3.395007 2.290009 17 C 4.694280 4.344000 3.395071 2.908262 2.290009 18 H 3.812656 4.612612 2.290599 2.290379 1.096893 19 H 4.600971 3.115334 3.336777 4.213157 3.261468 20 H 5.269279 4.924878 4.213232 3.336932 3.261469 21 H 5.461675 5.622811 3.759367 3.759254 1.098247 22 O 4.718565 5.000851 3.320147 2.387660 1.457141 23 O 4.118119 3.647697 2.387607 3.319969 1.457141 16 17 18 19 20 16 C 0.000000 17 C 1.344508 0.000000 18 H 3.032799 3.032798 0.000000 19 H 1.068075 2.244690 3.938748 0.000000 20 H 2.244690 1.068075 3.938746 2.899092 0.000000 21 H 2.962273 2.962274 1.863058 3.865671 3.865674 22 O 2.261322 1.406519 2.084113 3.322734 2.068844 23 O 1.406519 2.261323 2.084113 2.068844 3.322735 21 22 23 21 H 0.000000 22 O 2.083609 0.000000 23 O 2.083609 2.331919 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7579780 0.9048510 0.8697072 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5188067768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000475 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.556357653304E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.57D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.86D-06 Max=2.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.86D-08 Max=8.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.64D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.70D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.001051996 -0.000002404 0.000321137 2 6 0.001051856 0.000002334 0.000321009 3 6 0.001412298 0.000005907 0.000517685 4 6 0.001063362 0.000003194 0.000307490 5 6 0.001063209 -0.000003164 0.000307454 6 6 0.001412455 -0.000005953 0.000517858 7 1 0.000084369 0.000000410 0.000024310 8 1 0.000084340 -0.000000420 0.000024287 9 1 0.000153694 -0.000004649 0.000063396 10 1 0.000051926 0.000001710 0.000038018 11 1 0.000051872 -0.000001718 0.000038024 12 1 0.000153724 0.000004647 0.000063425 13 1 0.000090494 0.000007317 -0.000013992 14 1 0.000090508 -0.000007292 -0.000013952 15 6 -0.000924094 -0.000000014 -0.000054201 16 6 -0.001393737 -0.000000155 -0.000496896 17 6 -0.001393702 0.000000237 -0.000496814 18 1 -0.000007901 -0.000000014 -0.000034601 19 1 -0.000117448 0.000000179 -0.000043049 20 1 -0.000117446 -0.000000168 -0.000043037 21 1 -0.000079586 0.000000007 0.000069047 22 8 -0.001890993 0.000003387 -0.000708151 23 8 -0.001891197 -0.000003379 -0.000708448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891197 RMS 0.000576425 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 = 0.000000078 at pt 45 Maximum DWI gradient std dev = 0.002807519 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.21480 # 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 2.119657 -0.730823 -0.654903 2 6 0 2.119659 0.730923 -0.654806 3 6 0 1.539566 1.420329 0.339434 4 6 0 0.852671 0.771222 1.503405 5 6 0 0.852695 -0.771407 1.503318 6 6 0 1.539572 -1.420361 0.339250 7 1 0 2.614586 -1.223002 -1.488527 8 1 0 2.614598 1.223213 -1.488358 9 1 0 1.529663 2.509282 0.355035 10 1 0 1.321655 1.137602 2.440166 11 1 0 1.321724 -1.137880 2.440019 12 1 0 1.529668 -2.509316 0.354707 13 1 0 -0.197399 -1.140573 1.526988 14 1 0 -0.197434 1.140355 1.527080 15 6 0 -2.450356 0.000060 0.396853 16 6 0 -0.994758 -0.672254 -1.238344 17 6 0 -0.994728 0.672240 -1.238373 18 1 0 -2.191984 0.000080 1.462925 19 1 0 -0.507316 -1.449524 -1.785208 20 1 0 -0.507249 1.449464 -1.785268 21 1 0 -3.522409 0.000077 0.158652 22 8 0 -1.839487 1.166042 -0.228140 23 8 0 -1.839534 -1.165975 -0.228086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461746 0.000000 3 C 2.439809 1.341753 0.000000 4 C 2.918850 2.502949 1.499331 0.000000 5 C 2.502950 2.918851 2.574903 1.542629 0.000000 6 C 1.341753 2.439809 2.840690 2.574903 1.499331 7 H 1.087255 2.181254 3.388851 4.004114 3.501333 8 H 2.181254 1.087255 2.129641 3.501332 4.004114 9 H 3.444757 2.128482 1.089110 2.190417 3.541152 10 H 3.702333 3.221963 2.130843 1.109820 2.177596 11 H 3.221947 3.702306 3.317280 2.177596 1.109820 12 H 2.128482 3.444757 3.929687 3.541152 2.190417 13 H 3.208940 3.692083 3.314446 2.181321 1.113347 14 H 3.692055 3.208922 2.122748 1.113346 2.181323 15 C 4.746093 4.746070 4.235557 3.567792 3.567853 16 C 3.169134 3.465402 3.645695 3.607465 3.307510 17 C 3.465317 3.169133 3.077623 3.307572 3.607486 18 H 4.858978 4.858928 4.147747 3.141055 3.141161 19 H 2.948746 3.596269 4.115809 4.194788 3.622688 20 H 3.596111 2.948710 2.950366 3.622812 4.194820 21 H 5.747086 5.747067 5.260551 4.641589 4.641643 22 O 4.410787 4.005772 3.435812 3.225190 3.741590 23 O 4.005837 4.410842 4.292944 3.741492 3.225142 6 7 8 9 10 6 C 0.000000 7 H 2.129642 0.000000 8 H 3.388851 2.446215 0.000000 9 H 3.929687 4.301829 2.495828 0.000000 10 H 3.317304 4.762221 4.136705 2.504505 0.000000 11 H 2.130841 4.136691 4.762188 4.206209 2.275482 12 H 1.089110 2.495829 4.301829 5.018598 4.206235 13 H 2.122751 4.124001 4.752591 4.204481 2.886433 14 H 3.314422 4.752557 4.123985 2.496100 1.772389 15 C 4.235616 5.541135 5.541108 4.705156 4.438152 16 C 3.077547 3.659682 4.084452 4.362767 4.708798 17 C 3.645621 4.084320 3.659685 3.505171 4.371938 18 H 4.147868 5.771491 5.771426 4.623221 3.820289 19 H 2.950241 3.144137 4.120435 4.939845 5.281300 20 H 4.115696 4.120192 3.144085 3.138968 4.614806 21 H 5.260600 6.470844 6.470823 5.644299 5.473958 22 O 4.292954 5.209114 4.629286 3.673630 4.136845 23 O 3.435832 4.629379 5.209203 5.019864 4.734886 11 12 13 14 15 11 H 0.000000 12 H 2.504517 0.000000 13 H 1.772390 2.496089 0.000000 14 H 2.886460 4.204454 2.280927 0.000000 15 C 4.438245 4.705246 2.766598 2.766468 0.000000 16 C 4.371871 3.505044 2.915847 3.401301 2.290118 17 C 4.708828 4.362657 3.401360 2.915912 2.290118 18 H 3.820446 4.623409 2.298600 2.298385 1.096935 19 H 4.614656 3.138742 3.340979 4.216011 3.261608 20 H 5.281339 4.939683 4.216081 3.341136 3.261609 21 H 5.474048 5.644375 3.772150 3.772041 1.098197 22 O 4.735017 5.019878 3.331276 2.403705 1.457151 23 O 4.136801 3.673655 2.403651 3.331105 1.457151 16 17 18 19 20 16 C 0.000000 17 C 1.344494 0.000000 18 H 3.030221 3.030220 0.000000 19 H 1.068086 2.244656 3.935712 0.000000 20 H 2.244656 1.068086 3.935709 2.898988 0.000000 21 H 2.965240 2.965241 1.863105 3.869201 3.869204 22 O 2.261285 1.406424 2.084088 3.322698 2.068776 23 O 1.406425 2.261286 2.084088 2.068776 3.322699 21 22 23 21 H 0.000000 22 O 2.083580 0.000000 23 O 2.083581 2.332017 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568227 0.8962868 0.8620594 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.9749776620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000478 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.559673036610E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.53D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.84D-06 Max=2.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.68D-08 Max=8.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.62D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.001012037 -0.000000743 0.000299733 2 6 0.001011917 0.000000673 0.000299621 3 6 0.001217706 0.000004692 0.000412596 4 6 0.000935342 0.000002441 0.000239964 5 6 0.000935198 -0.000002409 0.000239926 6 6 0.001217834 -0.000004728 0.000412747 7 1 0.000084977 0.000000314 0.000024881 8 1 0.000084951 -0.000000323 0.000024861 9 1 0.000126369 -0.000002903 0.000048266 10 1 0.000049670 0.000001225 0.000029634 11 1 0.000049621 -0.000001232 0.000029639 12 1 0.000126395 0.000002902 0.000048292 13 1 0.000079822 0.000005616 -0.000010075 14 1 0.000079836 -0.000005593 -0.000010038 15 6 -0.000880632 -0.000000018 -0.000071992 16 6 -0.001210888 -0.000000427 -0.000383661 17 6 -0.001210851 0.000000503 -0.000383579 18 1 -0.000018099 -0.000000012 -0.000031215 19 1 -0.000100887 0.000000107 -0.000032233 20 1 -0.000100885 -0.000000097 -0.000032222 21 1 -0.000074378 0.000000005 0.000053194 22 8 -0.001707450 0.000002468 -0.000604044 23 8 -0.001707607 -0.000002463 -0.000604295 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707607 RMS 0.000511773 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 = 0.000000072 at pt 45 Maximum DWI gradient std dev = 0.002625404 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.47248 # 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 2.129524 -0.730827 -0.652022 2 6 0 2.129525 0.730926 -0.651926 3 6 0 1.550882 1.420354 0.343078 4 6 0 0.861407 0.771225 1.505476 5 6 0 0.861430 -0.771410 1.505388 6 6 0 1.550889 -1.420386 0.342895 7 1 0 2.624675 -1.222980 -1.485550 8 1 0 2.624684 1.223189 -1.485383 9 1 0 1.543348 2.509297 0.360022 10 1 0 1.327512 1.137790 2.443556 11 1 0 1.327576 -1.138069 2.443411 12 1 0 1.543356 -2.509331 0.359697 13 1 0 -0.188992 -1.139978 1.525703 14 1 0 -0.189025 1.139762 1.525800 15 6 0 -2.458924 0.000060 0.396049 16 6 0 -1.006024 -0.672249 -1.241678 17 6 0 -1.005994 0.672236 -1.241706 18 1 0 -2.194460 0.000079 1.460663 19 1 0 -0.518241 -1.449479 -1.788316 20 1 0 -0.518173 1.449421 -1.788375 21 1 0 -3.532250 0.000077 0.163881 22 8 0 -1.851587 1.166085 -0.232318 23 8 0 -1.851635 -1.166019 -0.232265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461752 0.000000 3 C 2.439801 1.341704 0.000000 4 C 2.918746 2.502824 1.499304 0.000000 5 C 2.502824 2.918746 2.574906 1.542636 0.000000 6 C 1.341705 2.439801 2.840740 2.574905 1.499304 7 H 1.087271 2.181250 3.388824 4.004023 3.501237 8 H 2.181250 1.087271 2.129600 3.501236 4.004024 9 H 3.444741 2.128438 1.089101 2.190434 3.541175 10 H 3.703722 3.223472 2.131137 1.109783 2.177714 11 H 3.223457 3.703697 3.317649 2.177715 1.109783 12 H 2.128438 3.444741 3.929728 3.541175 2.190434 13 H 3.207088 3.690240 3.313769 2.180928 1.113391 14 H 3.690214 3.207071 2.122460 1.113391 2.180929 15 C 4.763035 4.763012 4.254243 3.584706 3.584766 16 C 3.191048 3.485451 3.664451 3.621846 3.323189 17 C 3.485367 3.191044 3.099812 3.323251 3.621865 18 H 4.867700 4.867650 4.158578 3.151984 3.152088 19 H 2.969560 3.613338 4.130381 4.205237 3.634798 20 H 3.613181 2.969522 2.970678 3.634920 4.205267 21 H 5.766767 5.766747 5.280864 4.658194 4.658246 22 O 4.429862 4.026747 3.460134 3.245948 3.759517 23 O 4.026813 4.429915 4.312478 3.759422 3.245901 6 7 8 9 10 6 C 0.000000 7 H 2.129600 0.000000 8 H 3.388824 2.446170 0.000000 9 H 3.929728 4.301779 2.495773 0.000000 10 H 3.317670 4.763795 4.138419 2.503743 0.000000 11 H 2.131135 4.138406 4.763765 4.205990 2.275860 12 H 1.089101 2.495773 4.301779 5.018629 4.206014 13 H 2.122463 4.122045 4.750576 4.204406 2.886255 14 H 3.313747 4.750546 4.122031 2.497154 1.772615 15 C 4.254303 5.556908 5.556879 4.723955 4.452394 16 C 3.099739 3.680320 4.102940 4.380294 4.722561 17 C 3.664379 4.102811 3.680320 3.526964 4.386701 18 H 4.158698 5.779283 5.779217 4.634523 3.829459 19 H 2.970557 3.165579 4.136774 4.953526 5.292401 20 H 4.130269 4.136536 3.165524 3.160510 4.627409 21 H 5.280915 6.490317 6.490294 5.665364 5.487130 22 O 4.312487 5.226390 4.648703 3.698739 4.155451 23 O 3.460157 4.648798 5.226477 5.038320 4.751266 11 12 13 14 15 11 H 0.000000 12 H 2.503754 0.000000 13 H 1.772616 2.497145 0.000000 14 H 2.886279 4.204381 2.279740 0.000000 15 C 4.452483 4.724046 2.779999 2.779874 0.000000 16 C 4.386634 3.526842 2.923134 3.407316 2.290212 17 C 4.722588 4.380188 3.407369 2.923202 2.290212 18 H 3.829610 4.634710 2.307783 2.307573 1.096970 19 H 4.627259 3.160290 3.344686 4.218521 3.261728 20 H 5.292439 4.953366 4.218585 3.344844 3.261728 21 H 5.487216 5.665444 3.785718 3.785612 1.098149 22 O 4.751392 5.038334 3.342572 2.419873 1.457161 23 O 4.155407 3.698767 2.419817 3.342408 1.457161 16 17 18 19 20 16 C 0.000000 17 C 1.344484 0.000000 18 H 3.027715 3.027714 0.000000 19 H 1.068097 2.244628 3.932785 0.000000 20 H 2.244628 1.068097 3.932783 2.898899 0.000000 21 H 2.968070 2.968071 1.863149 3.872537 3.872539 22 O 2.261251 1.406336 2.084063 3.322667 2.068716 23 O 1.406337 2.261252 2.084063 2.068716 3.322668 21 22 23 21 H 0.000000 22 O 2.083549 0.000000 23 O 2.083549 2.332104 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7561000 0.8877810 0.8543504 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4357381572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000475 0.000000 0.000195 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.562608565820E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.82D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.51D-08 Max=7.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.59D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=2.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000965149 0.000000187 0.000276284 2 6 0.000965046 -0.000000255 0.000276185 3 6 0.001054774 0.000003828 0.000326153 4 6 0.000813996 0.000001946 0.000177082 5 6 0.000813860 -0.000001911 0.000177046 6 6 0.001054879 -0.000003857 0.000326287 7 1 0.000084230 0.000000258 0.000024898 8 1 0.000084209 -0.000000267 0.000024881 9 1 0.000104785 -0.000001705 0.000036518 10 1 0.000045164 0.000000822 0.000022538 11 1 0.000045119 -0.000000828 0.000022542 12 1 0.000104806 0.000001705 0.000036540 13 1 0.000069756 0.000004299 -0.000008910 14 1 0.000069768 -0.000004277 -0.000008876 15 6 -0.000839366 -0.000000020 -0.000087015 16 6 -0.001049053 -0.000000634 -0.000286370 17 6 -0.001049025 0.000000705 -0.000286297 18 1 -0.000027273 -0.000000010 -0.000027260 19 1 -0.000086202 0.000000066 -0.000022868 20 1 -0.000086198 -0.000000057 -0.000022856 21 1 -0.000070168 0.000000004 0.000038570 22 8 -0.001534067 0.000001680 -0.000507428 23 8 -0.001534189 -0.000001679 -0.000507645 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534189 RMS 0.000453960 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 = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.002396814 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.73015 # 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 2.140102 -0.730829 -0.649030 2 6 0 2.140102 0.730927 -0.648935 3 6 0 1.561982 1.420375 0.346303 4 6 0 0.869944 0.771229 1.507137 5 6 0 0.869965 -0.771414 1.507048 6 6 0 1.561990 -1.420407 0.346121 7 1 0 2.635886 -1.222961 -1.482215 8 1 0 2.635893 1.223169 -1.482050 9 1 0 1.556238 2.509306 0.364257 10 1 0 1.333379 1.137938 2.446454 11 1 0 1.333438 -1.138218 2.446309 12 1 0 1.556249 -2.509340 0.363935 13 1 0 -0.180734 -1.139439 1.524278 14 1 0 -0.180764 1.139226 1.524378 15 6 0 -2.468143 0.000060 0.394993 16 6 0 -1.017024 -0.672245 -1.244425 17 6 0 -1.016994 0.672232 -1.244452 18 1 0 -2.198467 0.000078 1.458328 19 1 0 -0.528739 -1.449441 -1.790686 20 1 0 -0.528671 1.449384 -1.790743 21 1 0 -3.542525 0.000078 0.167983 22 8 0 -1.863840 1.166122 -0.236247 23 8 0 -1.863889 -1.166056 -0.236196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461756 0.000000 3 C 2.439792 1.341662 0.000000 4 C 2.918653 2.502712 1.499281 0.000000 5 C 2.502713 2.918654 2.574909 1.542643 0.000000 6 C 1.341662 2.439792 2.840781 2.574908 1.499281 7 H 1.087287 2.181247 3.388801 4.003944 3.501152 8 H 2.181247 1.087287 2.129566 3.501152 4.003945 9 H 3.444724 2.128400 1.089095 2.190453 3.541195 10 H 3.704742 3.224576 2.131352 1.109759 2.177811 11 H 3.224562 3.704720 3.317930 2.177811 1.109759 12 H 2.128400 3.444724 3.929759 3.541195 2.190453 13 H 3.205700 3.688821 3.313206 2.180567 1.113422 14 H 3.688798 3.205685 2.122279 1.113421 2.180568 15 C 4.781224 4.781199 4.273356 3.601998 3.602055 16 C 3.213312 3.505844 3.682491 3.635293 3.337839 17 C 3.505761 3.213306 3.121111 3.337900 3.635311 18 H 4.878357 4.878307 4.170710 3.164207 3.164309 19 H 2.990400 3.630470 4.144113 4.214656 3.645702 20 H 3.630315 2.990360 2.989755 3.645824 4.214683 21 H 5.787399 5.787378 5.301418 4.675242 4.675293 22 O 4.449760 4.048612 3.484288 3.266329 3.777144 23 O 4.048679 4.449814 4.331919 3.777053 3.266283 6 7 8 9 10 6 C 0.000000 7 H 2.129566 0.000000 8 H 3.388801 2.446130 0.000000 9 H 3.929759 4.301734 2.495727 0.000000 10 H 3.317949 4.764956 4.139680 2.503169 0.000000 11 H 2.131351 4.139669 4.764929 4.205831 2.276157 12 H 1.089095 2.495728 4.301734 5.018647 4.205853 13 H 2.122282 4.120597 4.749033 4.204291 2.886069 14 H 3.313186 4.749005 4.120584 2.498034 1.772810 15 C 4.273416 5.574119 5.574089 4.742668 4.467083 16 C 3.121041 3.701836 4.122240 4.396795 4.735371 17 C 3.682420 4.122114 3.701833 3.547437 4.400446 18 H 4.170830 5.789092 5.789025 4.646615 3.839930 19 H 2.989638 3.187679 4.153672 4.966144 5.302392 20 H 4.144002 4.153437 3.187621 3.180300 4.638757 21 H 5.301470 6.510895 6.510869 5.686136 5.500964 22 O 4.331928 5.244778 4.669355 3.723128 4.173714 23 O 3.484313 4.669452 5.244863 5.056293 4.767339 11 12 13 14 15 11 H 0.000000 12 H 2.503179 0.000000 13 H 1.772811 2.498026 0.000000 14 H 2.886091 4.204270 2.278666 0.000000 15 C 4.467168 4.742761 2.793919 2.793799 0.000000 16 C 4.400377 3.547319 2.929738 3.412775 2.290290 17 C 4.735397 4.396691 3.412822 2.929810 2.290290 18 H 3.840075 4.646802 2.318210 2.318005 1.096998 19 H 4.638608 3.180086 3.347565 4.220419 3.261829 20 H 5.302429 4.965987 4.220478 3.347726 3.261830 21 H 5.501046 5.686218 3.799957 3.799856 1.098104 22 O 4.767461 5.056308 3.353790 2.435831 1.457171 23 O 4.173669 3.723160 2.435773 3.353634 1.457171 16 17 18 19 20 16 C 0.000000 17 C 1.344477 0.000000 18 H 3.025342 3.025341 0.000000 19 H 1.068109 2.244607 3.930036 0.000000 20 H 2.244607 1.068110 3.930034 2.898825 0.000000 21 H 2.970702 2.970703 1.863191 3.875616 3.875618 22 O 2.261220 1.406255 2.084039 3.322642 2.068665 23 O 1.406256 2.261220 2.084039 2.068665 3.322642 21 22 23 21 H 0.000000 22 O 2.083518 0.000000 23 O 2.083518 2.332178 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7558373 0.8793595 0.8466031 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9031926522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000467 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.565208679901E-01 A.U. after 9 cycles NFock= 8 Conv=0.93D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.46D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.80D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.34D-08 Max=7.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.57D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000913598 0.000000527 0.000252092 2 6 0.000913515 -0.000000592 0.000252006 3 6 0.000918509 0.000003020 0.000255334 4 6 0.000700813 0.000001666 0.000119440 5 6 0.000700693 -0.000001630 0.000119405 6 6 0.000918592 -0.000003042 0.000255449 7 1 0.000082394 0.000000244 0.000024541 8 1 0.000082383 -0.000000252 0.000024531 9 1 0.000087855 -0.000000962 0.000027491 10 1 0.000039197 0.000000494 0.000016528 11 1 0.000039160 -0.000000499 0.000016529 12 1 0.000087867 0.000000962 0.000027506 13 1 0.000060421 0.000003315 -0.000009717 14 1 0.000060430 -0.000003296 -0.000009689 15 6 -0.000799612 -0.000000022 -0.000099098 16 6 -0.000905891 -0.000000798 -0.000202823 17 6 -0.000905870 0.000000863 -0.000202763 18 1 -0.000035166 -0.000000009 -0.000023053 19 1 -0.000073195 0.000000060 -0.000014752 20 1 -0.000073192 -0.000000052 -0.000014741 21 1 -0.000066680 0.000000003 0.000025477 22 8 -0.001372870 0.000001092 -0.000419758 23 8 -0.001372953 -0.000001092 -0.000419936 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372953 RMS 0.000402541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 45 Maximum DWI gradient std dev = 0.002111825 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.98782 # 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 2.151358 -0.730830 -0.645961 2 6 0 2.151357 0.730928 -0.645866 3 6 0 1.572916 1.420393 0.349124 4 6 0 0.878188 0.771233 1.508316 5 6 0 0.878208 -0.771417 1.508227 6 6 0 1.572925 -1.420425 0.348944 7 1 0 2.648198 -1.222944 -1.478547 8 1 0 2.648203 1.223151 -1.478384 9 1 0 1.568510 2.509313 0.367833 10 1 0 1.339004 1.138053 2.448860 11 1 0 1.339058 -1.138334 2.448717 12 1 0 1.568522 -2.509347 0.367512 13 1 0 -0.172729 -1.138952 1.522464 14 1 0 -0.172757 1.138741 1.522568 15 6 0 -2.478044 0.000060 0.393671 16 6 0 -1.027716 -0.672242 -1.246540 17 6 0 -1.027686 0.672230 -1.246566 18 1 0 -2.204153 0.000076 1.455950 19 1 0 -0.538743 -1.449410 -1.792250 20 1 0 -0.538675 1.449354 -1.792306 21 1 0 -3.553255 0.000078 0.170823 22 8 0 -1.876198 1.166152 -0.239879 23 8 0 -1.876247 -1.166086 -0.239829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461758 0.000000 3 C 2.439784 1.341626 0.000000 4 C 2.918572 2.502615 1.499261 0.000000 5 C 2.502616 2.918573 2.574912 1.542650 0.000000 6 C 1.341626 2.439785 2.840818 2.574912 1.499261 7 H 1.087303 2.181244 3.388782 4.003877 3.501081 8 H 2.181244 1.087303 2.129538 3.501080 4.003877 9 H 3.444708 2.128368 1.089089 2.190472 3.541215 10 H 3.705476 3.225367 2.131507 1.109744 2.177889 11 H 3.225356 3.705457 3.318142 2.177889 1.109744 12 H 2.128368 3.444708 3.929786 3.541215 2.190472 13 H 3.204685 3.687747 3.312740 2.180237 1.113442 14 H 3.687726 3.204672 2.122186 1.113441 2.180238 15 C 4.800667 4.800642 4.292972 3.619591 3.619646 16 C 3.235837 3.526500 3.699804 3.647646 3.351287 17 C 3.526418 3.235831 3.141513 3.351348 3.647662 18 H 4.891087 4.891037 4.184330 3.177775 3.177874 19 H 3.011143 3.647561 4.156964 4.222876 3.655212 20 H 3.647408 3.011102 3.007553 3.655333 4.222902 21 H 5.808957 5.808935 5.322285 4.692682 4.692731 22 O 4.470420 4.071295 3.508269 3.286151 3.794311 23 O 4.071363 4.470473 4.351260 3.794223 3.286105 6 7 8 9 10 6 C 0.000000 7 H 2.129538 0.000000 8 H 3.388782 2.446095 0.000000 9 H 3.929786 4.301696 2.495690 0.000000 10 H 3.318159 4.765797 4.140590 2.502738 0.000000 11 H 2.131505 4.140581 4.765774 4.205717 2.276388 12 H 1.089089 2.495690 4.301696 5.018660 4.205736 13 H 2.122189 4.119557 4.747870 4.204155 2.885879 14 H 3.312723 4.747846 4.119545 2.498777 1.772975 15 C 4.293033 5.592790 5.592759 4.761472 4.482041 16 C 3.141446 3.724171 4.142300 4.412354 4.747053 17 C 3.699735 4.142176 3.724166 3.566705 4.412979 18 H 4.184448 5.801066 5.800999 4.659748 3.851600 19 H 3.007440 3.210341 4.171057 4.977745 5.311112 20 H 4.156854 4.170825 3.210281 3.198427 4.648664 21 H 5.322338 6.532552 6.532525 5.706798 5.515310 22 O 4.351269 5.264242 4.691199 3.746919 4.191375 23 O 3.508295 4.691297 5.264325 5.073870 4.782881 11 12 13 14 15 11 H 0.000000 12 H 2.502747 0.000000 13 H 1.772976 2.498770 0.000000 14 H 2.885898 4.204135 2.277693 0.000000 15 C 4.482122 4.761565 2.808202 2.808087 0.000000 16 C 4.412910 3.566591 2.935336 3.417392 2.290356 17 C 4.747076 4.412253 3.417434 2.935411 2.290356 18 H 3.851741 4.659934 2.329913 2.329714 1.097020 19 H 4.648516 3.198219 3.349280 4.221432 3.261917 20 H 5.311147 4.977591 4.221486 3.349443 3.261917 21 H 5.515388 5.706883 3.814745 3.814648 1.098062 22 O 4.782998 5.073886 3.364693 2.451261 1.457181 23 O 4.191328 3.746952 2.451201 3.364543 1.457181 16 17 18 19 20 16 C 0.000000 17 C 1.344471 0.000000 18 H 3.023155 3.023154 0.000000 19 H 1.068122 2.244591 3.927519 0.000000 20 H 2.244591 1.068122 3.927517 2.898764 0.000000 21 H 2.973093 2.973093 1.863230 3.878396 3.878398 22 O 2.261190 1.406184 2.084016 3.322621 2.068623 23 O 1.406184 2.261190 2.084016 2.068624 3.322621 21 22 23 21 H 0.000000 22 O 2.083489 0.000000 23 O 2.083490 2.332238 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560640 0.8710496 0.8388417 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.3796166589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000455 0.000000 0.000149 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.567513880746E-01 A.U. after 9 cycles NFock= 8 Conv=0.91D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.14D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.18D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.54D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000859699 0.000000420 0.000228303 2 6 0.000859634 -0.000000481 0.000228235 3 6 0.000804127 0.000002122 0.000197326 4 6 0.000596835 0.000001567 0.000067418 5 6 0.000596723 -0.000001529 0.000067389 6 6 0.000804188 -0.000002140 0.000197424 7 1 0.000079768 0.000000272 0.000023993 8 1 0.000079752 -0.000000280 0.000023978 9 1 0.000074551 -0.000000555 0.000020580 10 1 0.000032458 0.000000225 0.000011401 11 1 0.000032422 -0.000000229 0.000011403 12 1 0.000074566 0.000000555 0.000020597 13 1 0.000051911 0.000002610 -0.000011795 14 1 0.000051920 -0.000002591 -0.000011768 15 6 -0.000760776 -0.000000022 -0.000108181 16 6 -0.000779410 -0.000000914 -0.000131184 17 6 -0.000779391 0.000000973 -0.000131125 18 1 -0.000041623 -0.000000008 -0.000018927 19 1 -0.000061710 0.000000092 -0.000007721 20 1 -0.000061708 -0.000000084 -0.000007711 21 1 -0.000063597 0.000000001 0.000014127 22 8 -0.001225140 0.000000677 -0.000341802 23 8 -0.001225201 -0.000000680 -0.000341960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225201 RMS 0.000357093 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.001813382 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 8.24548 # 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 2.163259 -0.730831 -0.642841 2 6 0 2.163257 0.730927 -0.642748 3 6 0 1.583722 1.420409 0.351552 4 6 0 0.886048 0.771237 1.508945 5 6 0 0.886066 -0.771420 1.508855 6 6 0 1.583732 -1.420442 0.351373 7 1 0 2.661587 -1.222930 -1.474567 8 1 0 2.661589 1.223135 -1.474407 9 1 0 1.580311 2.509318 0.370823 10 1 0 1.344153 1.138142 2.450769 11 1 0 1.344200 -1.138424 2.450627 12 1 0 1.580325 -2.509353 0.370506 13 1 0 -0.165079 -1.138508 1.520031 14 1 0 -0.165104 1.138300 1.520139 15 6 0 -2.488642 0.000059 0.392080 16 6 0 -1.038049 -0.672239 -1.247975 17 6 0 -1.038018 0.672228 -1.248001 18 1 0 -2.211617 0.000075 1.453562 19 1 0 -0.548177 -1.449383 -1.792941 20 1 0 -0.548109 1.449329 -1.792995 21 1 0 -3.564449 0.000078 0.172305 22 8 0 -1.888612 1.166175 -0.243172 23 8 0 -1.888662 -1.166109 -0.243124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461758 0.000000 3 C 2.439778 1.341595 0.000000 4 C 2.918502 2.502532 1.499244 0.000000 5 C 2.502532 2.918503 2.574916 1.542657 0.000000 6 C 1.341595 2.439778 2.840851 2.574915 1.499244 7 H 1.087318 2.181242 3.388768 4.003821 3.501021 8 H 2.181242 1.087318 2.129517 3.501021 4.003821 9 H 3.444693 2.128339 1.089085 2.190490 3.541233 10 H 3.705998 3.225927 2.131615 1.109736 2.177951 11 H 3.225917 3.705981 3.318300 2.177952 1.109736 12 H 2.128339 3.444693 3.929810 3.541233 2.190490 13 H 3.203962 3.686942 3.312356 2.179934 1.113456 14 H 3.686924 3.203950 2.122162 1.113455 2.179935 15 C 4.821353 4.821327 4.313141 3.637394 3.637447 16 C 3.258525 3.547327 3.716361 3.658740 3.363357 17 C 3.547248 3.258518 3.160991 3.363418 3.658753 18 H 4.905982 4.905933 4.199568 3.192692 3.192789 19 H 3.031655 3.664501 4.168879 4.229728 3.663133 20 H 3.664350 3.031612 3.024007 3.663253 4.229752 21 H 5.831409 5.831386 5.343513 4.710437 4.710484 22 O 4.491773 4.094721 3.532058 3.305243 3.810868 23 O 4.094790 4.491825 4.370488 3.810784 3.305197 6 7 8 9 10 6 C 0.000000 7 H 2.129517 0.000000 8 H 3.388768 2.446065 0.000000 9 H 3.929810 4.301662 2.495657 0.000000 10 H 3.318315 4.766399 4.141241 2.502413 0.000000 11 H 2.131614 4.141232 4.766379 4.205634 2.276566 12 H 1.089084 2.495658 4.301662 5.018671 4.205650 13 H 2.122165 4.118833 4.747006 4.204009 2.885687 14 H 3.312341 4.746984 4.118822 2.499418 1.773113 15 C 4.313201 5.612926 5.612893 4.780503 4.497082 16 C 3.160926 3.747254 4.163056 4.427033 4.757423 17 C 3.716293 4.162936 3.747246 3.584848 4.424106 18 H 4.199685 5.815307 5.815240 4.674113 3.864339 19 H 3.023897 3.233455 4.188844 4.988351 5.318390 20 H 4.168770 4.188617 3.233392 3.214943 4.656933 21 H 5.343567 6.555262 6.555233 5.727499 5.530005 22 O 4.370497 5.284740 4.714183 3.770205 4.208191 23 O 3.532086 4.714282 5.284821 5.091117 4.797679 11 12 13 14 15 11 H 0.000000 12 H 2.502420 0.000000 13 H 1.773114 2.499412 0.000000 14 H 2.885703 4.203993 2.276808 0.000000 15 C 4.497159 4.780597 2.822685 2.822576 0.000000 16 C 4.424036 3.584738 2.939615 3.420897 2.290412 17 C 4.757444 4.426934 3.420934 2.939694 2.290412 18 H 3.864473 4.674298 2.342884 2.342691 1.097035 19 H 4.656786 3.214741 3.349505 4.221297 3.261994 20 H 5.318424 4.988199 4.221345 3.349670 3.261994 21 H 5.530079 5.727585 3.829943 3.829850 1.098026 22 O 4.797792 5.091133 3.375058 2.465872 1.457192 23 O 4.208143 3.770242 2.465810 3.374915 1.457192 16 17 18 19 20 16 C 0.000000 17 C 1.344467 0.000000 18 H 3.021187 3.021186 0.000000 19 H 1.068136 2.244580 3.925269 0.000000 20 H 2.244580 1.068136 3.925268 2.898712 0.000000 21 H 2.975215 2.975216 1.863269 3.880854 3.880856 22 O 2.261162 1.406121 2.083993 3.322604 2.068593 23 O 1.406121 2.261163 2.083993 2.068593 3.322604 21 22 23 21 H 0.000000 22 O 2.083467 0.000000 23 O 2.083467 2.332284 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568107 0.8628808 0.8310929 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8674831420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000438 0.000000 0.000121 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.569561206397E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.09D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.03D-08 Max=7.32D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=2.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000805410 -0.000000018 0.000205801 2 6 0.000805345 -0.000000042 0.000205737 3 6 0.000707492 0.000001057 0.000149729 4 6 0.000502667 0.000001622 0.000021215 5 6 0.000502556 -0.000001581 0.000021184 6 6 0.000707542 -0.000001071 0.000149822 7 1 0.000076586 0.000000339 0.000023387 8 1 0.000076567 -0.000000347 0.000023370 9 1 0.000064005 -0.000000374 0.000015277 10 1 0.000025491 -0.000000003 0.000006980 11 1 0.000025455 -0.000000001 0.000006980 12 1 0.000064021 0.000000373 0.000015297 13 1 0.000044303 0.000002130 -0.000014557 14 1 0.000044312 -0.000002110 -0.000014530 15 6 -0.000722373 -0.000000025 -0.000114293 16 6 -0.000667961 -0.000000999 -0.000069932 17 6 -0.000667948 0.000001057 -0.000069874 18 1 -0.000046607 -0.000000007 -0.000015195 19 1 -0.000051610 0.000000167 -0.000001630 20 1 -0.000051608 -0.000000158 -0.000001619 21 1 -0.000060605 0.000000000 0.000004624 22 8 -0.001091493 0.000000348 -0.000273812 23 8 -0.001091547 -0.000000356 -0.000273961 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091547 RMS 0.000317203 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 = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.001614231 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 8.50313 # 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 2.175763 -0.730831 -0.639698 2 6 0 2.175760 0.730927 -0.639605 3 6 0 1.594417 1.420424 0.353592 4 6 0 0.893436 0.771240 1.508960 5 6 0 0.893452 -0.771423 1.508870 6 6 0 1.594428 -1.420457 0.353415 7 1 0 2.676022 -1.222917 -1.470292 8 1 0 2.676021 1.223120 -1.470135 9 1 0 1.591752 2.509323 0.373289 10 1 0 1.348616 1.138210 2.452173 11 1 0 1.348657 -1.138493 2.452032 12 1 0 1.591770 -2.509358 0.372975 13 1 0 -0.157877 -1.138102 1.516781 14 1 0 -0.157900 1.137898 1.516894 15 6 0 -2.499929 0.000059 0.390227 16 6 0 -1.047964 -0.672237 -1.248684 17 6 0 -1.047933 0.672227 -1.248709 18 1 0 -2.220898 0.000074 1.451193 19 1 0 -0.556960 -1.449361 -1.792689 20 1 0 -0.556891 1.449308 -1.792742 21 1 0 -3.576097 0.000078 0.172382 22 8 0 -1.901039 1.166192 -0.246097 23 8 0 -1.901090 -1.166126 -0.246051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461758 0.000000 3 C 2.439772 1.341569 0.000000 4 C 2.918443 2.502461 1.499229 0.000000 5 C 2.502461 2.918443 2.574919 1.542663 0.000000 6 C 1.341569 2.439772 2.840881 2.574919 1.499229 7 H 1.087334 2.181240 3.388757 4.003775 3.500973 8 H 2.181240 1.087334 2.129501 3.500972 4.003776 9 H 3.444679 2.128312 1.089081 2.190508 3.541251 10 H 3.706366 3.226319 2.131690 1.109733 2.178002 11 H 3.226311 3.706352 3.318419 2.178002 1.109733 12 H 2.128312 3.444679 3.929831 3.541251 2.190508 13 H 3.203458 3.686343 3.312038 2.179657 1.113467 14 H 3.686328 3.203448 2.122194 1.113466 2.179658 15 C 4.843246 4.843220 4.333872 3.655299 3.655349 16 C 3.281267 3.568226 3.732117 3.668414 3.373876 17 C 3.568148 3.281257 3.179494 3.373937 3.668425 18 H 4.923075 4.923025 4.216485 3.208911 3.209004 19 H 3.051794 3.681170 4.179786 4.235044 3.669276 20 H 3.681021 3.051750 3.039031 3.669395 4.235065 21 H 5.854707 5.854683 5.365113 4.728409 4.728454 22 O 4.513749 4.118809 3.555625 3.323447 3.826675 23 O 4.118879 4.513800 4.389576 3.826594 3.323402 6 7 8 9 10 6 C 0.000000 7 H 2.129502 0.000000 8 H 3.388757 2.446037 0.000000 9 H 3.929831 4.301633 2.495630 0.000000 10 H 3.318431 4.766829 4.141703 2.502164 0.000000 11 H 2.131689 4.141697 4.766813 4.205572 2.276704 12 H 1.089081 2.495630 4.301633 5.018682 4.205585 13 H 2.122196 4.118347 4.746368 4.203865 2.885494 14 H 3.312025 4.746350 4.118338 2.499985 1.773227 15 C 4.333933 5.634507 5.634472 4.799849 4.512018 16 C 3.179432 3.770998 4.184433 4.440858 4.766304 17 C 3.732050 4.184317 3.770987 3.601908 4.433634 18 H 4.216602 5.831861 5.831793 4.689831 3.877982 19 H 3.038925 3.256898 4.206942 4.997960 5.324058 20 H 4.179678 4.206719 3.256832 3.229859 4.663372 21 H 5.365167 6.578988 6.578957 5.748334 5.544870 22 O 4.389585 5.306221 4.738247 3.793050 4.223943 23 O 3.555655 4.738348 5.306300 5.108077 4.811544 11 12 13 14 15 11 H 0.000000 12 H 2.502169 0.000000 13 H 1.773228 2.499980 0.000000 14 H 2.885507 4.203852 2.275999 0.000000 15 C 4.512090 4.799945 2.837207 2.837104 0.000000 16 C 4.433563 3.601803 2.942292 3.423043 2.290461 17 C 4.766323 4.440763 3.423072 2.942375 2.290461 18 H 3.878110 4.690015 2.357075 2.356888 1.097045 19 H 4.663225 3.229665 3.347946 4.219775 3.262065 20 H 5.324090 4.997810 4.219815 3.348113 3.262065 21 H 5.544939 5.748422 3.845399 3.845311 1.097996 22 O 4.811652 5.108095 3.384689 2.479410 1.457204 23 O 4.223892 3.793090 2.479345 3.384555 1.457204 16 17 18 19 20 16 C 0.000000 17 C 1.344464 0.000000 18 H 3.019455 3.019455 0.000000 19 H 1.068151 2.244572 3.923305 0.000000 20 H 2.244572 1.068152 3.923303 2.898668 0.000000 21 H 2.977062 2.977062 1.863309 3.882984 3.882986 22 O 2.261137 1.406066 2.083971 3.322591 2.068573 23 O 1.406067 2.261137 2.083971 2.068574 3.322592 21 22 23 21 H 0.000000 22 O 2.083451 0.000000 23 O 2.083451 2.332318 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7581065 0.8548849 0.8233865 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3694346536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000418 0.000000 0.000090 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.571384473917E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.38D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=2.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.88D-08 Max=7.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.49D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000752323 -0.000000713 0.000185272 2 6 0.000752263 0.000000654 0.000185208 3 6 0.000625076 -0.000000200 0.000110501 4 6 0.000418523 0.000001820 -0.000019166 5 6 0.000418414 -0.000001779 -0.000019199 6 6 0.000625126 0.000000189 0.000110595 7 1 0.000073072 0.000000452 0.000022849 8 1 0.000073059 -0.000000459 0.000022835 9 1 0.000055503 -0.000000335 0.000011174 10 1 0.000018703 -0.000000208 0.000003092 11 1 0.000018668 0.000000205 0.000003091 12 1 0.000055514 0.000000335 0.000011190 13 1 0.000037657 0.000001832 -0.000017531 14 1 0.000037663 -0.000001813 -0.000017505 15 6 -0.000684084 -0.000000026 -0.000117604 16 6 -0.000570197 -0.000001049 -0.000017871 17 6 -0.000570186 0.000001103 -0.000017817 18 1 -0.000050173 -0.000000006 -0.000012097 19 1 -0.000042794 0.000000287 0.000003638 20 1 -0.000042793 -0.000000280 0.000003648 21 1 -0.000057440 0.000000000 -0.000003043 22 8 -0.000971930 0.000000009 -0.000215562 23 8 -0.000971968 -0.000000019 -0.000215698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971968 RMS 0.000282444 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 = 0.000000038 at pt 45 Maximum DWI gradient std dev = 0.001687677 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 8.76077 # 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 2.188825 -0.730831 -0.636548 2 6 0 2.188821 0.730926 -0.636457 3 6 0 1.605001 1.420437 0.355247 4 6 0 0.900271 0.771244 1.508309 5 6 0 0.900285 -0.771425 1.508219 6 6 0 1.605013 -1.420470 0.355071 7 1 0 2.691464 -1.222905 -1.465733 8 1 0 2.691460 1.223107 -1.465578 9 1 0 1.602903 2.509328 0.375272 10 1 0 1.352221 1.138263 2.453054 11 1 0 1.352255 -1.138547 2.452915 12 1 0 1.602922 -2.509364 0.374961 13 1 0 -0.151208 -1.137728 1.512560 14 1 0 -0.151228 1.137528 1.512678 15 6 0 -2.511871 0.000058 0.388125 16 6 0 -1.057402 -0.672235 -1.248627 17 6 0 -1.057371 0.672226 -1.248651 18 1 0 -2.231972 0.000072 1.448869 19 1 0 -0.565011 -1.449341 -1.791436 20 1 0 -0.564943 1.449289 -1.791487 21 1 0 -3.588170 0.000078 0.171057 22 8 0 -1.913432 1.166204 -0.248633 23 8 0 -1.913484 -1.166137 -0.248588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461757 0.000000 3 C 2.439767 1.341547 0.000000 4 C 2.918393 2.502401 1.499216 0.000000 5 C 2.502401 2.918393 2.574923 1.542669 0.000000 6 C 1.341547 2.439767 2.840907 2.574923 1.499216 7 H 1.087350 2.181239 3.388750 4.003739 3.500935 8 H 2.181240 1.087350 2.129491 3.500935 4.003740 9 H 3.444665 2.128288 1.089077 2.190526 3.541269 10 H 3.706625 3.226593 2.131740 1.109733 2.178043 11 H 3.226587 3.706614 3.318507 2.178043 1.109733 12 H 2.128288 3.444665 3.929851 3.541268 2.190526 13 H 3.203121 3.685902 3.311775 2.179403 1.113478 14 H 3.685891 3.203113 2.122269 1.113477 2.179404 15 C 4.866282 4.866255 4.355134 3.673179 3.673227 16 C 3.303947 3.589091 3.747009 3.676521 3.382688 17 C 3.589015 3.303936 3.196957 3.382750 3.676531 18 H 4.942331 4.942281 4.235069 3.226326 3.226416 19 H 3.071423 3.697450 4.189610 4.238675 3.673471 20 H 3.697303 3.071377 3.052533 3.673588 4.238694 21 H 5.878787 5.878762 5.387056 4.746476 4.746519 22 O 4.536269 4.143472 3.578921 3.340623 3.841606 23 O 4.143542 4.536320 4.408483 3.841529 3.340578 6 7 8 9 10 6 C 0.000000 7 H 2.129492 0.000000 8 H 3.388750 2.446012 0.000000 9 H 3.929851 4.301608 2.495606 0.000000 10 H 3.318516 4.767136 4.142033 2.501968 0.000000 11 H 2.131740 4.142028 4.767123 4.205523 2.276811 12 H 1.089077 2.495606 4.301608 5.018692 4.205533 13 H 2.122271 4.118041 4.745904 4.203730 2.885302 14 H 3.311765 4.745890 4.118034 2.500501 1.773321 15 C 4.355195 5.657483 5.657447 4.819539 4.526660 16 C 3.196898 3.795308 4.206347 4.453831 4.773535 17 C 3.746944 4.206234 3.795294 3.617890 4.441391 18 H 4.235184 5.850709 5.850640 4.706935 3.892339 19 H 3.052431 3.280546 4.225253 5.006549 5.327962 20 H 4.189503 4.225035 3.280478 3.243159 4.667803 21 H 5.387111 6.603678 6.603645 5.769339 5.559716 22 O 4.408491 5.328625 4.763321 3.815475 4.238442 23 O 3.578954 4.763423 5.328701 5.124766 4.824310 11 12 13 14 15 11 H 0.000000 12 H 2.501972 0.000000 13 H 1.773322 2.500497 0.000000 14 H 2.885312 4.203720 2.275256 0.000000 15 C 4.526726 4.819636 2.851603 2.851507 0.000000 16 C 4.441318 3.617790 2.943132 3.423624 2.290506 17 C 4.773551 4.453739 3.423646 2.943220 2.290506 18 H 3.892460 4.707118 2.372388 2.372208 1.097051 19 H 4.667657 3.242971 3.344357 4.216667 3.262133 20 H 5.327992 5.006403 4.216700 3.344527 3.262133 21 H 5.559779 5.769429 3.860951 3.860869 1.097970 22 O 4.824412 5.124784 3.393425 2.491667 1.457218 23 O 4.238388 3.815518 2.491599 3.393299 1.457218 16 17 18 19 20 16 C 0.000000 17 C 1.344461 0.000000 18 H 3.017963 3.017962 0.000000 19 H 1.068168 2.244566 3.921624 0.000000 20 H 2.244566 1.068168 3.921623 2.898630 0.000000 21 H 2.978640 2.978641 1.863351 3.884802 3.884803 22 O 2.261113 1.406020 2.083949 3.322582 2.068565 23 O 1.406021 2.261114 2.083948 2.068565 3.322583 21 22 23 21 H 0.000000 22 O 2.083443 0.000000 23 O 2.083443 2.332341 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7599765 0.8470949 0.8157547 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8881853915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000395 0.000000 0.000058 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.573014335779E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.35D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.00D-07 Max=4.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.73D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000701493 -0.000001608 0.000167125 2 6 0.000701438 0.000001549 0.000167065 3 6 0.000554207 -0.000001665 0.000078088 4 6 0.000344300 0.000002149 -0.000053866 5 6 0.000344196 -0.000002107 -0.000053898 6 6 0.000554249 0.000001656 0.000078177 7 1 0.000069376 0.000000608 0.000022462 8 1 0.000069365 -0.000000615 0.000022448 9 1 0.000048510 -0.000000388 0.000007961 10 1 0.000012360 -0.000000411 -0.000000389 11 1 0.000012326 0.000000409 -0.000000392 12 1 0.000048519 0.000000388 0.000007976 13 1 0.000031995 0.000001669 -0.000020397 14 1 0.000032000 -0.000001650 -0.000020372 15 6 -0.000645834 -0.000000026 -0.000118452 16 6 -0.000485010 -0.000001072 0.000025931 17 6 -0.000485001 0.000001125 0.000025983 18 1 -0.000052450 -0.000000005 -0.000009792 19 1 -0.000035192 0.000000457 0.000008158 20 1 -0.000035191 -0.000000450 0.000008167 21 1 -0.000053933 -0.000000001 -0.000008968 22 8 -0.000865848 -0.000000434 -0.000166446 23 8 -0.000865874 0.000000422 -0.000166571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865874 RMS 0.000252359 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.002206071 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.01841 # 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 2.202395 -0.730832 -0.633406 2 6 0 2.202389 0.730925 -0.633316 3 6 0 1.615457 1.420448 0.356516 4 6 0 0.906484 0.771247 1.506955 5 6 0 0.906496 -0.771427 1.506864 6 6 0 1.615470 -1.420481 0.356342 7 1 0 2.707862 -1.222895 -1.460896 8 1 0 2.707856 1.223095 -1.460743 9 1 0 1.613793 2.509333 0.376800 10 1 0 1.354837 1.138304 2.453401 11 1 0 1.354864 -1.138590 2.453262 12 1 0 1.613815 -2.509368 0.376493 13 1 0 -0.145141 -1.137383 1.507258 14 1 0 -0.145158 1.137187 1.507382 15 6 0 -2.524407 0.000058 0.385802 16 6 0 -1.066309 -0.672233 -1.247779 17 6 0 -1.066278 0.672225 -1.247802 18 1 0 -2.244749 0.000071 1.446613 19 1 0 -0.572265 -1.449322 -1.789144 20 1 0 -0.572196 1.449273 -1.789192 21 1 0 -3.600615 0.000078 0.168383 22 8 0 -1.925747 1.166211 -0.250769 23 8 0 -1.925799 -1.166144 -0.250726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461757 0.000000 3 C 2.439764 1.341528 0.000000 4 C 2.918351 2.502351 1.499205 0.000000 5 C 2.502351 2.918351 2.574927 1.542674 0.000000 6 C 1.341528 2.439764 2.840930 2.574926 1.499206 7 H 1.087365 2.181239 3.388746 4.003712 3.500906 8 H 2.181239 1.087365 2.129487 3.500906 4.003712 9 H 3.444653 2.128266 1.089075 2.190543 3.541285 10 H 3.706805 3.226783 2.131773 1.109735 2.178076 11 H 3.226778 3.706798 3.318574 2.178076 1.109735 12 H 2.128266 3.444653 3.929868 3.541285 2.190543 13 H 3.202913 3.685585 3.311558 2.179170 1.113492 14 H 3.685576 3.202907 2.122380 1.113491 2.179171 15 C 4.890362 4.890335 4.376853 3.690898 3.690944 16 C 3.326456 3.609821 3.760977 3.682948 3.389669 17 C 3.609746 3.326443 3.213313 3.389732 3.682955 18 H 4.963646 4.963597 4.255229 3.244784 3.244870 19 H 3.090420 3.713237 4.198282 4.240506 3.675588 20 H 3.713092 3.090372 3.064429 3.675704 4.240522 21 H 5.903560 5.903534 5.409275 4.764495 4.764536 22 O 4.559247 4.168612 3.601883 3.356653 3.855556 23 O 4.168683 4.559297 4.427155 3.855483 3.356608 6 7 8 9 10 6 C 0.000000 7 H 2.129487 0.000000 8 H 3.388746 2.445990 0.000000 9 H 3.929868 4.301586 2.495586 0.000000 10 H 3.318580 4.767354 4.142267 2.501809 0.000000 11 H 2.131773 4.142264 4.767345 4.205482 2.276894 12 H 1.089074 2.495586 4.301586 5.018701 4.205488 13 H 2.122382 4.117873 4.745575 4.203608 2.885112 14 H 3.311551 4.745565 4.117868 2.500981 1.773397 15 C 4.376915 5.681773 5.681736 4.839549 4.540826 16 C 3.213257 3.820080 4.228704 4.465934 4.778988 17 C 3.760913 4.228595 3.820063 3.632778 4.447239 18 H 4.255344 5.871764 5.871695 4.725382 3.907200 19 H 3.064331 3.304278 4.243684 5.014091 5.329983 20 H 4.198177 4.243470 3.304206 3.254812 4.670092 21 H 5.409331 6.629261 6.629225 5.790496 5.574349 22 O 4.427163 5.351875 4.789316 3.837468 4.251534 23 O 3.601916 4.789420 5.351949 5.141170 4.835840 11 12 13 14 15 11 H 0.000000 12 H 2.501812 0.000000 13 H 1.773398 2.500979 0.000000 14 H 2.885119 4.203601 2.274571 0.000000 15 C 4.540887 4.839647 2.865719 2.865630 0.000000 16 C 4.447165 3.632683 2.941963 3.422489 2.290549 17 C 4.779001 4.465844 3.422504 2.942056 2.290549 18 H 3.907314 4.725564 2.388689 2.388516 1.097054 19 H 4.669946 3.254631 3.338564 4.211833 3.262200 20 H 5.330011 5.013948 4.211859 3.338737 3.262200 21 H 5.574407 5.790588 3.876430 3.876354 1.097950 22 O 4.835938 5.141190 3.401141 2.502485 1.457233 23 O 4.251477 3.837514 2.502414 3.401024 1.457233 16 17 18 19 20 16 C 0.000000 17 C 1.344458 0.000000 18 H 3.016697 3.016696 0.000000 19 H 1.068187 2.244563 3.920212 0.000000 20 H 2.244563 1.068187 3.920211 2.898595 0.000000 21 H 2.979971 2.979971 1.863396 3.886332 3.886333 22 O 2.261092 1.405982 2.083926 3.322578 2.068567 23 O 1.405982 2.261093 2.083926 2.068568 3.322578 21 22 23 21 H 0.000000 22 O 2.083443 0.000000 23 O 2.083444 2.332355 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7624378 0.8395434 0.8082310 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.4263332917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000370 0.000000 0.000025 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.574478204969E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.33D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=2.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.59D-08 Max=6.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000653494 -0.000002674 0.000151549 2 6 0.000653443 0.000002617 0.000151490 3 6 0.000492857 -0.000003338 0.000051294 4 6 0.000279661 0.000002598 -0.000083110 5 6 0.000279564 -0.000002557 -0.000083140 6 6 0.000492891 0.000003330 0.000051378 7 1 0.000065595 0.000000806 0.000022270 8 1 0.000065586 -0.000000813 0.000022257 9 1 0.000042649 -0.000000500 0.000005419 10 1 0.000006622 -0.000000622 -0.000003555 11 1 0.000006590 0.000000621 -0.000003560 12 1 0.000042658 0.000000501 0.000005434 13 1 0.000027310 0.000001608 -0.000022939 14 1 0.000027313 -0.000001589 -0.000022917 15 6 -0.000607688 -0.000000026 -0.000117247 16 6 -0.000411442 -0.000001076 0.000062193 17 6 -0.000411437 0.000001127 0.000062241 18 1 -0.000053609 -0.000000006 -0.000008322 19 1 -0.000028740 0.000000675 0.000011984 20 1 -0.000028739 -0.000000668 0.000011994 21 1 -0.000050021 -0.000000001 -0.000013328 22 8 -0.000772271 -0.000001034 -0.000125634 23 8 -0.000772287 0.000001021 -0.000125751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772287 RMS 0.000226460 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 = 0.000000028 at pt 37 Maximum DWI gradient std dev = 0.003037696 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 9.27604 # 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 2.216410 -0.730832 -0.630278 2 6 0 2.216404 0.730925 -0.630189 3 6 0 1.625757 1.420458 0.357403 4 6 0 0.912024 0.771250 1.504879 5 6 0 0.912034 -0.771429 1.504787 6 6 0 1.625771 -1.420491 0.357230 7 1 0 2.725151 -1.222885 -1.455786 8 1 0 2.725142 1.223083 -1.455636 9 1 0 1.624426 2.509337 0.377897 10 1 0 1.356376 1.138335 2.453203 11 1 0 1.356396 -1.138622 2.453065 12 1 0 1.624450 -2.509372 0.377592 13 1 0 -0.139725 -1.137065 1.500819 14 1 0 -0.139739 1.136873 1.500948 15 6 0 -2.537456 0.000057 0.383288 16 6 0 -1.074644 -0.672231 -1.246135 17 6 0 -1.074613 0.672224 -1.246157 18 1 0 -2.259085 0.000070 1.444440 19 1 0 -0.578679 -1.449304 -1.785802 20 1 0 -0.578610 1.449257 -1.785848 21 1 0 -3.613360 0.000078 0.164452 22 8 0 -1.937937 1.166214 -0.252505 23 8 0 -1.937988 -1.166148 -0.252464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461757 0.000000 3 C 2.439762 1.341514 0.000000 4 C 2.918317 2.502309 1.499196 0.000000 5 C 2.502309 2.918317 2.574930 1.542679 0.000000 6 C 1.341514 2.439762 2.840950 2.574929 1.499196 7 H 1.087381 2.181240 3.388744 4.003691 3.500886 8 H 2.181240 1.087380 2.129487 3.500886 4.003692 9 H 3.444642 2.128245 1.089072 2.190560 3.541301 10 H 3.706927 3.226909 2.131792 1.109739 2.178103 11 H 3.226907 3.706923 3.318622 2.178103 1.109738 12 H 2.128245 3.444642 3.929883 3.541300 2.190560 13 H 3.202807 3.685367 3.311382 2.178958 1.113509 14 H 3.685362 3.202804 2.122520 1.113508 2.178958 15 C 4.915360 4.915332 4.398926 3.708317 3.708359 16 C 3.348695 3.630322 3.773970 3.687623 3.394746 17 C 3.630249 3.348680 3.228507 3.394809 3.687627 18 H 4.986856 4.986806 4.276816 3.264093 3.264176 19 H 3.108691 3.728448 4.205758 4.240476 3.675556 20 H 3.728306 3.108641 3.074669 3.675672 4.240489 21 H 5.928917 5.928891 5.431672 4.782317 4.782354 22 O 4.582586 4.194123 3.624437 3.371449 3.868445 23 O 4.194195 4.582635 4.445532 3.868376 3.371403 6 7 8 9 10 6 C 0.000000 7 H 2.129487 0.000000 8 H 3.388744 2.445969 0.000000 9 H 3.929883 4.301566 2.495569 0.000000 10 H 3.318625 4.767505 4.142430 2.501678 0.000000 11 H 2.131792 4.142428 4.767501 4.205445 2.276957 12 H 1.089072 2.495570 4.301566 5.018709 4.205448 13 H 2.122522 4.117814 4.745354 4.203502 2.884926 14 H 3.311379 4.745349 4.117811 2.501435 1.773457 15 C 4.398988 5.707260 5.707221 4.859812 4.554355 16 C 3.228454 3.845208 4.251409 4.477145 4.782584 17 C 3.773908 4.251305 3.845188 3.646552 4.451093 18 H 4.276929 5.894874 5.894804 4.745060 3.922347 19 H 3.074576 3.327983 4.262147 5.020568 5.330054 20 H 4.205655 4.261939 3.327908 3.264801 4.670160 21 H 5.431729 6.655640 6.655602 5.811742 5.588586 22 O 4.445540 5.375878 4.816125 3.858991 4.263112 23 O 3.624472 4.816230 5.375950 5.157261 4.846041 11 12 13 14 15 11 H 0.000000 12 H 2.501679 0.000000 13 H 1.773458 2.501435 0.000000 14 H 2.884930 4.203498 2.273938 0.000000 15 C 4.554410 4.859910 2.879416 2.879333 0.000000 16 C 4.451018 3.646463 2.938690 3.419557 2.290591 17 C 4.782595 4.477059 3.419564 2.938788 2.290591 18 H 3.922454 4.745240 2.405814 2.405648 1.097056 19 H 4.670014 3.264628 3.330473 4.205200 3.262270 20 H 5.330080 5.020427 4.205218 3.330649 3.262270 21 H 5.588637 5.811835 3.891672 3.891603 1.097934 22 O 4.846133 5.157282 3.407756 2.511767 1.457250 23 O 4.263052 3.859040 2.511692 3.407648 1.457249 16 17 18 19 20 16 C 0.000000 17 C 1.344454 0.000000 18 H 3.015639 3.015638 0.000000 19 H 1.068207 2.244560 3.919044 0.000000 20 H 2.244560 1.068207 3.919043 2.898561 0.000000 21 H 2.981079 2.981079 1.863446 3.887607 3.887609 22 O 2.261073 1.405951 2.083902 3.322577 2.068580 23 O 1.405951 2.261073 2.083902 2.068581 3.322577 21 22 23 21 H 0.000000 22 O 2.083452 0.000000 23 O 2.083452 2.332362 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7654961 0.8322587 0.8008476 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.9861091829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000344 0.000000 -0.000008 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.575800133107E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.31D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.93D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.45D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000608511 -0.000003888 0.000138524 2 6 0.000608464 0.000003832 0.000138470 3 6 0.000439516 -0.000005201 0.000029230 4 6 0.000224116 0.000003146 -0.000107172 5 6 0.000224024 -0.000003106 -0.000107200 6 6 0.000439547 0.000005196 0.000029313 7 1 0.000061784 0.000001042 0.000022283 8 1 0.000061776 -0.000001048 0.000022269 9 1 0.000037664 -0.000000653 0.000003398 10 1 0.000001578 -0.000000848 -0.000006455 11 1 0.000001547 0.000000848 -0.000006462 12 1 0.000037671 0.000000653 0.000003412 13 1 0.000023556 0.000001616 -0.000025031 14 1 0.000023556 -0.000001598 -0.000025010 15 6 -0.000569824 -0.000000026 -0.000114426 16 6 -0.000348602 -0.000001061 0.000091475 17 6 -0.000348600 0.000001112 0.000091521 18 1 -0.000053836 -0.000000005 -0.000007630 19 1 -0.000023373 0.000000932 0.000015150 20 1 -0.000023373 -0.000000925 0.000015159 21 1 -0.000045740 -0.000000001 -0.000016338 22 8 -0.000689977 -0.000001799 -0.000092184 23 8 -0.000689986 0.000001783 -0.000092296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689986 RMS 0.000204232 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 = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.004184439 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 9.53367 # 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 2.230807 -0.730833 -0.627165 2 6 0 2.230800 0.730924 -0.627077 3 6 0 1.635869 1.420467 0.357918 4 6 0 0.916862 0.771253 1.502083 5 6 0 0.916870 -0.771431 1.501990 6 6 0 1.635884 -1.420500 0.357747 7 1 0 2.743249 -1.222877 -1.450406 8 1 0 2.743237 1.223072 -1.450259 9 1 0 1.634790 2.509340 0.378582 10 1 0 1.356801 1.138358 2.452461 11 1 0 1.356813 -1.138646 2.452324 12 1 0 1.634817 -2.509376 0.378281 13 1 0 -0.134985 -1.136771 1.493235 14 1 0 -0.134995 1.136584 1.493370 15 6 0 -2.550917 0.000057 0.380620 16 6 0 -1.082389 -0.672228 -1.243714 17 6 0 -1.082358 0.672223 -1.243735 18 1 0 -2.274791 0.000068 1.442360 19 1 0 -0.584244 -1.449286 -1.781436 20 1 0 -0.584175 1.449240 -1.781480 21 1 0 -3.626320 0.000077 0.159394 22 8 0 -1.949958 1.166214 -0.253851 23 8 0 -1.950010 -1.166148 -0.253812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461757 0.000000 3 C 2.439760 1.341502 0.000000 4 C 2.918289 2.502275 1.499187 0.000000 5 C 2.502275 2.918289 2.574933 1.542684 0.000000 6 C 1.341502 2.439761 2.840967 2.574932 1.499187 7 H 1.087396 2.181241 3.388745 4.003677 3.500873 8 H 2.181241 1.087396 2.129491 3.500872 4.003678 9 H 3.444632 2.128225 1.089070 2.190576 3.541316 10 H 3.707001 3.226985 2.131801 1.109743 2.178125 11 H 3.226985 3.707001 3.318654 2.178125 1.109743 12 H 2.128225 3.444632 3.929896 3.541315 2.190576 13 H 3.202789 3.685234 3.311244 2.178765 1.113530 14 H 3.685232 3.202787 2.122688 1.113529 2.178765 15 C 4.941125 4.941097 4.421228 3.725307 3.725347 16 C 3.370585 3.650521 3.785965 3.690535 3.397908 17 C 3.650451 3.370568 3.242518 3.397971 3.690537 18 H 5.011743 5.011693 4.299629 3.284044 3.284124 19 H 3.126185 3.743038 4.212033 4.238586 3.673381 20 H 3.742899 3.126133 3.083253 3.673495 4.238596 21 H 5.954733 5.954706 5.454132 4.799795 4.799830 22 O 4.606186 4.219895 3.646514 3.384961 3.880226 23 O 4.219968 4.606233 4.463555 3.880161 3.384915 6 7 8 9 10 6 C 0.000000 7 H 2.129491 0.000000 8 H 3.388745 2.445949 0.000000 9 H 3.929896 4.301549 2.495556 0.000000 10 H 3.318654 4.767603 4.142536 2.501568 0.000000 11 H 2.131801 4.142536 4.767603 4.205411 2.277004 12 H 1.089070 2.495556 4.301549 5.018716 4.205411 13 H 2.122689 4.117848 4.745227 4.203414 2.884745 14 H 3.311243 4.745226 4.117846 2.501870 1.773503 15 C 4.421290 5.733796 5.733755 4.880230 4.567112 16 C 3.242468 3.870587 4.274370 4.487459 4.784306 17 C 3.785905 4.274270 3.870564 3.659209 4.452936 18 H 4.299741 5.919832 5.919762 4.765805 3.937571 19 H 3.083165 3.351575 4.280573 5.025984 5.328174 20 H 4.211932 4.280371 3.351497 3.273146 4.668007 21 H 5.454189 6.682700 6.682661 5.832986 5.602261 22 O 4.463564 5.400527 4.843625 3.879997 4.273120 23 O 3.646551 4.843732 5.400595 5.173000 4.854860 11 12 13 14 15 11 H 0.000000 12 H 2.501568 0.000000 13 H 1.773503 2.501872 0.000000 14 H 2.884745 4.203413 2.273355 0.000000 15 C 4.567160 4.880330 2.892580 2.892505 0.000000 16 C 4.452859 3.659124 2.933304 3.414819 2.290633 17 C 4.784313 4.487376 3.414818 2.933407 2.290633 18 H 3.937670 4.765984 2.423585 2.423426 1.097058 19 H 4.667861 3.272981 3.320086 4.196773 3.262343 20 H 5.328198 5.025847 4.196783 3.320265 3.262343 21 H 5.602306 5.833080 3.906531 3.906468 1.097922 22 O 4.854946 5.173023 3.413236 2.519474 1.457267 23 O 4.273056 3.880050 2.519396 3.413137 1.457267 16 17 18 19 20 16 C 0.000000 17 C 1.344451 0.000000 18 H 3.014763 3.014763 0.000000 19 H 1.068228 2.244557 3.918091 0.000000 20 H 2.244557 1.068229 3.918089 2.898526 0.000000 21 H 2.981994 2.981995 1.863500 3.888663 3.888664 22 O 2.261056 1.405926 2.083877 3.322579 2.068603 23 O 1.405926 2.261056 2.083877 2.068603 3.322579 21 22 23 21 H 0.000000 22 O 2.083467 0.000000 23 O 2.083467 2.332362 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7691434 0.8252618 0.7936324 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5691036172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000318 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.577000706954E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.90D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.35D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000566450 -0.000005213 0.000127882 2 6 0.000566408 0.000005157 0.000127831 3 6 0.000393027 -0.000007216 0.000011233 4 6 0.000177073 0.000003765 -0.000126329 5 6 0.000176989 -0.000003726 -0.000126354 6 6 0.000393056 0.000007211 0.000011317 7 1 0.000057969 0.000001308 0.000022473 8 1 0.000057962 -0.000001314 0.000022459 9 1 0.000033378 -0.000000830 0.000001792 10 1 -0.000002733 -0.000001084 -0.000009101 11 1 -0.000002762 0.000001086 -0.000009109 12 1 0.000033385 0.000000830 0.000001806 13 1 0.000020654 0.000001668 -0.000026603 14 1 0.000020651 -0.000001650 -0.000026584 15 6 -0.000532461 -0.000000026 -0.000110398 16 6 -0.000295600 -0.000001040 0.000114244 17 6 -0.000295599 0.000001090 0.000114290 18 1 -0.000053300 -0.000000004 -0.000007578 19 1 -0.000019012 0.000001215 0.000017668 20 1 -0.000019013 -0.000001209 0.000017677 21 1 -0.000041203 -0.000000002 -0.000018225 22 8 -0.000617659 -0.000002688 -0.000065143 23 8 -0.000617661 0.000002672 -0.000065251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617661 RMS 0.000185144 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.005676716 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.79131 # 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 2.245517 -0.730834 -0.624062 2 6 0 2.245509 0.730924 -0.623975 3 6 0 1.645767 1.420474 0.358080 4 6 0 0.920998 0.771256 1.498591 5 6 0 0.921004 -0.771433 1.498499 6 6 0 1.645782 -1.420508 0.357911 7 1 0 2.762061 -1.222869 -1.444761 8 1 0 2.762046 1.223062 -1.444617 9 1 0 1.644869 2.509343 0.378880 10 1 0 1.356121 1.138373 2.451185 11 1 0 1.356126 -1.138662 2.451050 12 1 0 1.644898 -2.509379 0.378583 13 1 0 -0.130916 -1.136502 1.484547 14 1 0 -0.130923 1.136319 1.484688 15 6 0 -2.564684 0.000056 0.377835 16 6 0 -1.089551 -0.672226 -1.240566 17 6 0 -1.089520 0.672221 -1.240586 18 1 0 -2.291651 0.000066 1.440376 19 1 0 -0.588993 -1.449266 -1.776112 20 1 0 -0.588924 1.449223 -1.776154 21 1 0 -3.639404 0.000077 0.153358 22 8 0 -1.961775 1.166212 -0.254829 23 8 0 -1.961827 -1.166147 -0.254792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461758 0.000000 3 C 2.439760 1.341493 0.000000 4 C 2.918267 2.502248 1.499180 0.000000 5 C 2.502248 2.918267 2.574935 1.542689 0.000000 6 C 1.341493 2.439760 2.840982 2.574935 1.499180 7 H 1.087411 2.181243 3.388748 4.003669 3.500866 8 H 2.181243 1.087411 2.129499 3.500865 4.003670 9 H 3.444622 2.128207 1.089068 2.190592 3.541330 10 H 3.707035 3.227017 2.131799 1.109749 2.178141 11 H 3.227019 3.707038 3.318673 2.178141 1.109749 12 H 2.128207 3.444622 3.929907 3.541330 2.190591 13 H 3.202847 3.685178 3.311141 2.178591 1.113555 14 H 3.685180 3.202848 2.122879 1.113554 2.178591 15 C 4.967497 4.967469 4.443633 3.741767 3.741805 16 C 3.392078 3.670373 3.796975 3.691738 3.399213 17 C 3.670305 3.392060 3.255366 3.399276 3.691737 18 H 5.038057 5.038008 4.323446 3.304427 3.304504 19 H 3.142899 3.757000 4.217148 4.234911 3.669145 20 H 3.756863 3.142845 3.090246 3.669258 4.234919 21 H 5.980878 5.980851 5.476538 4.816807 4.816840 22 O 4.629949 4.245820 3.668060 3.397183 3.890892 23 O 4.245893 4.629995 4.481178 3.890831 3.397137 6 7 8 9 10 6 C 0.000000 7 H 2.129499 0.000000 8 H 3.388748 2.445932 0.000000 9 H 3.929907 4.301534 2.495544 0.000000 10 H 3.318670 4.767654 4.142592 2.501477 0.000000 11 H 2.131799 4.142594 4.767659 4.205378 2.277035 12 H 1.089068 2.495545 4.301534 5.018723 4.205374 13 H 2.122880 4.117963 4.745184 4.203344 2.884567 14 H 3.311143 4.745187 4.117963 2.502288 1.773534 15 C 4.443694 5.761216 5.761174 4.900700 4.579002 16 C 3.255319 3.896128 4.297505 4.496892 4.784204 17 C 3.796917 4.297410 3.896102 3.670772 4.452823 18 H 4.323557 5.946393 5.946323 4.787425 3.952686 19 H 3.090162 3.374997 4.298917 5.030380 5.324415 20 H 4.217048 4.298720 3.374916 3.279917 4.663713 21 H 5.476595 6.710315 6.710274 5.854128 5.615247 22 O 4.481187 5.425705 4.871685 3.900445 4.281556 23 O 3.668099 4.871792 5.425770 5.188355 4.862294 11 12 13 14 15 11 H 0.000000 12 H 2.501474 0.000000 13 H 1.773535 2.502291 0.000000 14 H 2.884564 4.203347 2.272822 0.000000 15 C 4.579044 4.900801 2.905134 2.905066 0.000000 16 C 4.452744 3.670693 2.925880 3.408344 2.290677 17 C 4.784209 4.496814 3.408336 2.925988 2.290677 18 H 3.952777 4.787603 2.441827 2.441676 1.097060 19 H 4.663568 3.279759 3.307500 4.186633 3.262419 20 H 5.324436 5.030247 4.186636 3.307682 3.262419 21 H 5.615285 5.854224 3.920888 3.920832 1.097913 22 O 4.862375 5.188379 3.417597 2.525634 1.457286 23 O 4.281489 3.900501 2.525553 3.417506 1.457286 16 17 18 19 20 16 C 0.000000 17 C 1.344447 0.000000 18 H 3.014046 3.014045 0.000000 19 H 1.068251 2.244555 3.917322 0.000000 20 H 2.244555 1.068252 3.917321 2.898490 0.000000 21 H 2.982744 2.982744 1.863559 3.889532 3.889533 22 O 2.261041 1.405907 2.083850 3.322584 2.068634 23 O 1.405907 2.261041 2.083850 2.068634 3.322584 21 22 23 21 H 0.000000 22 O 2.083489 0.000000 23 O 2.083489 2.332359 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7733572 0.8185632 0.7866057 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.1760317309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000292 0.000000 -0.000069 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.578097023821E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.28D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.88D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.30D-08 Max=6.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000527041 -0.000006611 0.000119342 2 6 0.000527003 0.000006555 0.000119292 3 6 0.000352450 -0.000009316 -0.000003207 4 6 0.000137899 0.000004417 -0.000140849 5 6 0.000137825 -0.000004379 -0.000140869 6 6 0.000352478 0.000009311 -0.000003124 7 1 0.000054160 0.000001592 0.000022790 8 1 0.000054154 -0.000001598 0.000022777 9 1 0.000029669 -0.000001023 0.000000530 10 1 -0.000006298 -0.000001324 -0.000011477 11 1 -0.000006326 0.000001327 -0.000011486 12 1 0.000029674 0.000001023 0.000000543 13 1 0.000018496 0.000001737 -0.000027623 14 1 0.000018491 -0.000001720 -0.000027606 15 6 -0.000495797 -0.000000027 -0.000105490 16 6 -0.000251504 -0.000001011 0.000130917 17 6 -0.000251503 0.000001061 0.000130961 18 1 -0.000052133 -0.000000005 -0.000007987 19 1 -0.000015563 0.000001504 0.000019548 20 1 -0.000015564 -0.000001498 0.000019557 21 1 -0.000036563 -0.000000001 -0.000019196 22 8 -0.000554046 -0.000003635 -0.000043619 23 8 -0.000554043 0.000003620 -0.000043724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554046 RMS 0.000168667 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 = 0.000000017 at pt 16 Maximum DWI gradient std dev = 0.007509411 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 10.04896 # 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 2.260475 -0.730835 -0.620958 2 6 0 2.260465 0.730923 -0.620873 3 6 0 1.655431 1.420480 0.357917 4 6 0 0.924457 0.771259 1.494451 5 6 0 0.924461 -0.771434 1.494357 6 6 0 1.655447 -1.420514 0.357750 7 1 0 2.781485 -1.222863 -1.438853 8 1 0 2.781467 1.223053 -1.438712 9 1 0 1.654652 2.509346 0.378823 10 1 0 1.354394 1.138380 2.449403 11 1 0 1.354391 -1.138669 2.449269 12 1 0 1.654684 -2.509382 0.378530 13 1 0 -0.127485 -1.136258 1.474836 14 1 0 -0.127490 1.136079 1.474981 15 6 0 -2.578653 0.000055 0.374969 16 6 0 -1.096164 -0.672223 -1.236761 17 6 0 -1.096133 0.672220 -1.236780 18 1 0 -2.309440 0.000065 1.438486 19 1 0 -0.592993 -1.449246 -1.769928 20 1 0 -0.592924 1.449205 -1.769967 21 1 0 -3.652525 0.000076 0.146507 22 8 0 -1.973362 1.166208 -0.255466 23 8 0 -1.973414 -1.166143 -0.255431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461759 0.000000 3 C 2.439761 1.341486 0.000000 4 C 2.918250 2.502226 1.499173 0.000000 5 C 2.502227 2.918250 2.574937 1.542693 0.000000 6 C 1.341486 2.439761 2.840994 2.574937 1.499173 7 H 1.087426 2.181246 3.388752 4.003666 3.500864 8 H 2.181246 1.087426 2.129509 3.500864 4.003667 9 H 3.444613 2.128189 1.089067 2.190607 3.541344 10 H 3.707029 3.227008 2.131787 1.109755 2.178152 11 H 3.227012 3.707036 3.318678 2.178152 1.109755 12 H 2.128189 3.444613 3.929916 3.541343 2.190607 13 H 3.202978 3.685196 3.311073 2.178437 1.113584 14 H 3.685201 3.202981 2.123093 1.113583 2.178437 15 C 4.994319 4.994290 4.466023 3.757629 3.757663 16 C 3.413162 3.689864 3.807057 3.691351 3.398791 17 C 3.689799 3.413142 3.267117 3.398855 3.691348 18 H 5.065536 5.065487 4.348036 3.325052 3.325125 19 H 3.158881 3.770370 4.221192 4.229594 3.663012 20 H 3.770237 3.158825 3.095774 3.663124 4.229599 21 H 6.007229 6.007201 5.498785 4.833264 4.833294 22 O 4.653787 4.271801 3.689042 3.408159 3.900477 23 O 4.271875 4.653831 4.498370 3.900420 3.408113 6 7 8 9 10 6 C 0.000000 7 H 2.129510 0.000000 8 H 3.388753 2.445916 0.000000 9 H 3.929916 4.301521 2.495535 0.000000 10 H 3.318672 4.767661 4.142602 2.501401 0.000000 11 H 2.131788 4.142605 4.767669 4.205344 2.277049 12 H 1.089067 2.495535 4.301521 5.018728 4.205336 13 H 2.123094 4.118154 4.745220 4.203294 2.884393 14 H 3.311078 4.745226 4.118155 2.502690 1.773551 15 C 4.466085 5.789348 5.789304 4.921121 4.589980 16 C 3.267074 3.921761 4.320750 4.505495 4.782397 17 C 3.807001 4.320659 3.921731 3.681308 4.450880 18 H 4.348145 5.974291 5.974220 4.809721 3.967543 19 H 3.095695 3.398229 4.317160 5.033835 5.318917 20 H 4.221095 4.316969 3.398145 3.285239 4.657439 21 H 5.498842 6.738355 6.738312 5.875078 5.627459 22 O 4.498380 5.451296 4.900173 3.920310 4.288478 23 O 3.689082 4.900282 5.451358 5.203303 4.868394 11 12 13 14 15 11 H 0.000000 12 H 2.501397 0.000000 13 H 1.773551 2.502695 0.000000 14 H 2.884387 4.203301 2.272337 0.000000 15 C 4.590016 4.921222 2.917042 2.916981 0.000000 16 C 4.450799 3.681234 2.916578 3.400270 2.290721 17 C 4.782399 4.505420 3.400254 2.916690 2.290721 18 H 3.967626 4.809897 2.460382 2.460238 1.097062 19 H 4.657294 3.285090 3.292894 4.174930 3.262499 20 H 5.318936 5.033706 4.174924 3.293078 3.262499 21 H 5.627492 5.875175 3.934669 3.934618 1.097905 22 O 4.868469 5.203329 3.420900 2.530336 1.457305 23 O 4.288408 3.920369 2.530251 3.420818 1.457305 16 17 18 19 20 16 C 0.000000 17 C 1.344443 0.000000 18 H 3.013463 3.013462 0.000000 19 H 1.068276 2.244552 3.916710 0.000000 20 H 2.244552 1.068276 3.916709 2.898451 0.000000 21 H 2.983353 2.983354 1.863622 3.890243 3.890245 22 O 2.261027 1.405892 2.083822 3.322592 2.068673 23 O 1.405892 2.261028 2.083822 2.068673 3.322592 21 22 23 21 H 0.000000 22 O 2.083515 0.000000 23 O 2.083515 2.332352 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7781005 0.8121608 0.7797784 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.8065869398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000267 0.000000 -0.000095 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.579102787287E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.85D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.26D-08 Max=6.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.35D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.44D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000489911 -0.000008030 0.000112552 2 6 0.000489874 0.000007974 0.000112505 3 6 0.000316985 -0.000011426 -0.000014500 4 6 0.000105941 0.000005063 -0.000150974 5 6 0.000105876 -0.000005026 -0.000150989 6 6 0.000317008 0.000011421 -0.000014416 7 1 0.000050358 0.000001882 0.000023168 8 1 0.000050353 -0.000001887 0.000023155 9 1 0.000026440 -0.000001219 -0.000000447 10 1 -0.000009123 -0.000001559 -0.000013549 11 1 -0.000009147 0.000001563 -0.000013560 12 1 0.000026445 0.000001219 -0.000000433 13 1 0.000016961 0.000001809 -0.000028085 14 1 0.000016954 -0.000001793 -0.000028071 15 6 -0.000459972 -0.000000025 -0.000099943 16 6 -0.000215351 -0.000000979 0.000141892 17 6 -0.000215351 0.000001030 0.000141936 18 1 -0.000050439 -0.000000005 -0.000008662 19 1 -0.000012916 0.000001776 0.000020793 20 1 -0.000012917 -0.000001770 0.000020802 21 1 -0.000031984 -0.000000002 -0.000019435 22 8 -0.000497957 -0.000004562 -0.000026816 23 8 -0.000497949 0.000004546 -0.000026922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497957 RMS 0.000154293 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 = 0.000000015 at pt 16 Maximum DWI gradient std dev = 0.009623551 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 10.30663 # 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 2.275622 -0.730837 -0.617839 2 6 0 2.275611 0.730923 -0.617756 3 6 0 1.664859 1.420485 0.357465 4 6 0 0.927294 0.771261 1.489723 5 6 0 0.927296 -0.771436 1.489629 6 6 0 1.664876 -1.420519 0.357301 7 1 0 2.801419 -1.222857 -1.432689 8 1 0 2.801398 1.223045 -1.432552 9 1 0 1.664139 2.509348 0.378446 10 1 0 1.351714 1.138378 2.447150 11 1 0 1.351705 -1.138668 2.447017 12 1 0 1.664173 -2.509385 0.378158 13 1 0 -0.124634 -1.136038 1.464213 14 1 0 -0.124636 1.135864 1.464364 15 6 0 -2.592729 0.000054 0.372055 16 6 0 -1.102292 -0.672220 -1.232393 17 6 0 -1.102261 0.672218 -1.232410 18 1 0 -2.327935 0.000063 1.436683 19 1 0 -0.596352 -1.449224 -1.763012 20 1 0 -0.596283 1.449186 -1.763047 21 1 0 -3.665610 0.000075 0.139008 22 8 0 -1.984707 1.166203 -0.255800 23 8 0 -1.984759 -1.166139 -0.255768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461760 0.000000 3 C 2.439762 1.341481 0.000000 4 C 2.918237 2.502210 1.499167 0.000000 5 C 2.502210 2.918237 2.574939 1.542697 0.000000 6 C 1.341481 2.439762 2.841004 2.574939 1.499167 7 H 1.087441 2.181250 3.388758 4.003667 3.500866 8 H 2.181250 1.087441 2.129522 3.500866 4.003667 9 H 3.444604 2.128171 1.089066 2.190621 3.541357 10 H 3.706984 3.226958 2.131766 1.109763 2.178157 11 H 3.226963 3.706994 3.318668 2.178156 1.109763 12 H 2.128171 3.444604 3.929924 3.541356 2.190621 13 H 3.203179 3.685284 3.311040 2.178301 1.113615 14 H 3.685292 3.203184 2.123329 1.113614 2.178300 15 C 5.021448 5.021418 4.488307 3.772865 3.772897 16 C 3.433863 3.709018 3.816305 3.689549 3.396834 17 C 3.708956 3.433841 3.277889 3.396897 3.689544 18 H 5.093919 5.093870 4.373181 3.345755 3.345825 19 H 3.174229 3.783229 4.224302 4.222835 3.655212 20 H 3.783099 3.174172 3.100026 3.655323 4.222838 21 H 6.033679 6.033650 5.520796 4.849116 4.849143 22 O 4.677632 4.297766 3.709459 3.417979 3.909058 23 O 4.297840 4.677674 4.515129 3.909004 3.417933 6 7 8 9 10 6 C 0.000000 7 H 2.129522 0.000000 8 H 3.388758 2.445902 0.000000 9 H 3.929924 4.301509 2.495526 0.000000 10 H 3.318659 4.767623 4.142564 2.501340 0.000000 11 H 2.131767 4.142569 4.767636 4.205309 2.277046 12 H 1.089065 2.495526 4.301509 5.018733 4.205298 13 H 2.123330 4.118418 4.745333 4.203265 2.884222 14 H 3.311048 4.745343 4.118422 2.503076 1.773552 15 C 4.488368 5.818028 5.817983 4.941409 4.600048 16 C 3.277850 3.947440 4.344063 4.513349 4.779064 17 C 3.816252 4.343977 3.947407 3.690917 4.447298 18 H 4.373289 6.003258 6.003187 4.832497 3.982038 19 H 3.099952 3.421286 4.335312 5.036462 5.311884 20 H 4.224207 4.335127 3.421199 3.289293 4.649415 21 H 5.520853 6.766702 6.766657 5.895761 5.638865 22 O 4.515139 5.477197 4.928974 3.939592 4.293998 23 O 3.709501 4.929083 5.477255 5.217843 4.873256 11 12 13 14 15 11 H 0.000000 12 H 2.501335 0.000000 13 H 1.773552 2.503083 0.000000 14 H 2.884213 4.203275 2.271902 0.000000 15 C 4.600078 4.941512 2.928312 2.928257 0.000000 16 C 4.447217 3.690851 2.905620 3.390793 2.290766 17 C 4.779063 4.513278 3.390770 2.905737 2.290766 18 H 3.982114 4.832672 2.479116 2.478979 1.097064 19 H 4.649270 3.289152 3.276520 4.161869 3.262582 20 H 5.311900 5.036338 4.161856 3.276706 3.262582 21 H 5.638891 5.895860 3.947839 3.947794 1.097899 22 O 4.873325 5.217871 3.423249 2.533722 1.457325 23 O 4.293925 3.939654 2.533635 3.423175 1.457325 16 17 18 19 20 16 C 0.000000 17 C 1.344438 0.000000 18 H 3.012994 3.012993 0.000000 19 H 1.068301 2.244549 3.916230 0.000000 20 H 2.244549 1.068301 3.916229 2.898409 0.000000 21 H 2.983843 2.983844 1.863688 3.890822 3.890823 22 O 2.261015 1.405881 2.083792 3.322601 2.068718 23 O 1.405881 2.261016 2.083791 2.068719 3.322601 21 22 23 21 H 0.000000 22 O 2.083545 0.000000 23 O 2.083546 2.332342 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7833245 0.8060394 0.7731502 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.4594124085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000245 0.000000 -0.000119 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.580028539255E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.83D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.21D-08 Max=6.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000454646 -0.000009415 0.000107137 2 6 0.000454612 0.000009359 0.000107090 3 6 0.000285912 -0.000013461 -0.000022988 4 6 0.000080535 0.000005663 -0.000156937 5 6 0.000080484 -0.000005627 -0.000156946 6 6 0.000285934 0.000013457 -0.000022905 7 1 0.000046562 0.000002162 0.000023534 8 1 0.000046558 -0.000002168 0.000023520 9 1 0.000023619 -0.000001411 -0.000001175 10 1 -0.000011222 -0.000001777 -0.000015281 11 1 -0.000011244 0.000001782 -0.000015292 12 1 0.000023624 0.000001410 -0.000001161 13 1 0.000015926 0.000001867 -0.000028001 14 1 0.000015918 -0.000001853 -0.000027990 15 6 -0.000425057 -0.000000027 -0.000093915 16 6 -0.000186165 -0.000000943 0.000147581 17 6 -0.000186168 0.000000996 0.000147626 18 1 -0.000048289 -0.000000004 -0.000009422 19 1 -0.000010953 0.000002009 0.000021417 20 1 -0.000010954 -0.000002003 0.000021426 21 1 -0.000027615 -0.000000002 -0.000019092 22 8 -0.000448332 -0.000005391 -0.000014058 23 8 -0.000448327 0.000005375 -0.000014165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454646 RMS 0.000141557 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 = 0.000000011 at pt 14 Maximum DWI gradient std dev = 0.011952441 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 10.56430 # 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 2.290912 -0.730839 -0.614688 2 6 0 2.290900 0.730923 -0.614607 3 6 0 1.674062 1.420489 0.356768 4 6 0 0.929585 0.771264 1.484485 5 6 0 0.929586 -0.771437 1.484391 6 6 0 1.674080 -1.420523 0.356607 7 1 0 2.821769 -1.222853 -1.426274 8 1 0 2.821745 1.223037 -1.426140 9 1 0 1.673342 2.509350 0.377794 10 1 0 1.348211 1.138368 2.444475 11 1 0 1.348196 -1.138657 2.444344 12 1 0 1.673378 -2.509387 0.377510 13 1 0 -0.122279 -1.135843 1.452815 14 1 0 -0.122279 1.135674 1.452970 15 6 0 -2.606835 0.000054 0.369121 16 6 0 -1.108018 -0.672216 -1.227568 17 6 0 -1.107987 0.672217 -1.227584 18 1 0 -2.346924 0.000061 1.434955 19 1 0 -0.599200 -1.449200 -1.755510 20 1 0 -0.599131 1.449165 -1.755542 21 1 0 -3.678601 0.000075 0.131026 22 8 0 -1.995816 1.166198 -0.255874 23 8 0 -1.995868 -1.166133 -0.255844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461762 0.000000 3 C 2.439763 1.341477 0.000000 4 C 2.918227 2.502197 1.499161 0.000000 5 C 2.502197 2.918228 2.574940 1.542701 0.000000 6 C 1.341477 2.439763 2.841013 2.574940 1.499161 7 H 1.087455 2.181254 3.388765 4.003671 3.500872 8 H 2.181254 1.087455 2.129537 3.500872 4.003671 9 H 3.444596 2.128154 1.089064 2.190635 3.541369 10 H 3.706899 3.226865 2.131735 1.109772 2.178156 11 H 3.226872 3.706912 3.318642 2.178155 1.109772 12 H 2.128154 3.444596 3.929931 3.541369 2.190635 13 H 3.203450 3.685442 3.311041 2.178183 1.113646 14 H 3.685454 3.203456 2.123586 1.113645 2.178182 15 C 5.048763 5.048732 4.510417 3.787488 3.787518 16 C 3.454241 3.727891 3.824854 3.686556 3.393582 17 C 3.727830 3.454218 3.287838 3.393645 3.686549 18 H 5.122966 5.122917 4.398685 3.366411 3.366478 19 H 3.189084 3.795692 4.226648 4.214880 3.646026 20 H 3.795565 3.189026 3.103237 3.646134 4.214880 21 H 6.060149 6.060119 5.542520 4.864356 4.864382 22 O 4.701439 4.323666 3.729343 3.426776 3.916749 23 O 4.323740 4.701480 4.531478 3.916699 3.426731 6 7 8 9 10 6 C 0.000000 7 H 2.129537 0.000000 8 H 3.388766 2.445890 0.000000 9 H 3.929931 4.301498 2.495518 0.000000 10 H 3.318631 4.767540 4.142479 2.501295 0.000000 11 H 2.131735 4.142486 4.767556 4.205271 2.277024 12 H 1.089064 2.495518 4.301498 5.018737 4.205258 13 H 2.123587 4.118755 4.745522 4.203256 2.884054 14 H 3.311052 4.745536 4.118760 2.503446 1.773536 15 C 4.510479 5.847109 5.847062 4.961508 4.609256 16 C 3.287802 3.973149 4.367431 4.520566 4.774430 17 C 3.824803 4.367350 3.973113 3.699741 4.442322 18 H 4.398792 6.033037 6.032966 4.855581 3.996110 19 H 3.103169 3.444220 4.353413 5.038407 5.303564 20 H 4.226555 4.353235 3.444131 3.292301 4.639922 21 H 5.542578 6.795259 6.795212 5.916134 5.649477 22 O 4.531489 5.503319 4.957989 3.958322 4.298276 23 O 3.729387 4.958099 5.503374 5.231995 4.877019 11 12 13 14 15 11 H 0.000000 12 H 2.501289 0.000000 13 H 1.773536 2.503455 0.000000 14 H 2.884042 4.203269 2.271518 0.000000 15 C 4.609281 4.961611 2.938992 2.938942 0.000000 16 C 4.442239 3.699681 2.893283 3.380153 2.290811 17 C 4.774426 4.520500 3.380125 2.893403 2.290811 18 H 3.996180 4.855754 2.497928 2.497797 1.097067 19 H 4.639780 3.292169 3.258680 4.147695 3.262667 20 H 5.303578 5.038288 4.147676 3.258867 3.262667 21 H 5.649498 5.916234 3.960412 3.960372 1.097894 22 O 4.877083 5.232024 3.424785 2.535985 1.457345 23 O 4.298201 3.958387 2.535896 3.424719 1.457345 16 17 18 19 20 16 C 0.000000 17 C 1.344433 0.000000 18 H 3.012619 3.012619 0.000000 19 H 1.068327 2.244545 3.915861 0.000000 20 H 2.244545 1.068327 3.915860 2.898365 0.000000 21 H 2.984233 2.984234 1.863758 3.891288 3.891290 22 O 2.261004 1.405872 2.083760 3.322612 2.068769 23 O 1.405873 2.261005 2.083759 2.068769 3.322612 21 22 23 21 H 0.000000 22 O 2.083578 0.000000 23 O 2.083579 2.332331 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7889709 0.8001714 0.7667107 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.1321812116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000226 0.000000 -0.000139 Rot= 1.000000 0.000000 0.000095 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.580882020464E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=5.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.82D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.18D-08 Max=6.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000420838 -0.000010712 0.000102718 2 6 0.000420808 0.000010656 0.000102674 3 6 0.000258594 -0.000015350 -0.000028971 4 6 0.000061017 0.000006188 -0.000158975 5 6 0.000060978 -0.000006152 -0.000158975 6 6 0.000258614 0.000015343 -0.000028888 7 1 0.000042765 0.000002421 0.000023817 8 1 0.000042763 -0.000002427 0.000023804 9 1 0.000021143 -0.000001588 -0.000001692 10 1 -0.000012626 -0.000001968 -0.000016641 11 1 -0.000012644 0.000001975 -0.000016650 12 1 0.000021149 0.000001588 -0.000001678 13 1 0.000015273 0.000001901 -0.000027399 14 1 0.000015264 -0.000001888 -0.000027391 15 6 -0.000391066 -0.000000026 -0.000087499 16 6 -0.000162985 -0.000000908 0.000148423 17 6 -0.000162989 0.000000962 0.000148469 18 1 -0.000045741 -0.000000005 -0.000010117 19 1 -0.000009561 0.000002186 0.000021443 20 1 -0.000009562 -0.000002180 0.000021453 21 1 -0.000023572 -0.000000002 -0.000018288 22 8 -0.000404233 -0.000006058 -0.000004763 23 8 -0.000404226 0.000006043 -0.000004872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420838 RMS 0.000130047 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 = 0.000000013 at pt 16 Maximum DWI gradient std dev = 0.014406583 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 10.82200 # 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 2.306310 -0.730841 -0.611485 2 6 0 2.306297 0.730924 -0.611405 3 6 0 1.683065 1.420493 0.355874 4 6 0 0.931426 0.771267 1.478821 5 6 0 0.931425 -0.771438 1.478727 6 6 0 1.683084 -1.420527 0.355715 7 1 0 2.842448 -1.222850 -1.419613 8 1 0 2.842423 1.223030 -1.419482 9 1 0 1.682287 2.509353 0.376910 10 1 0 1.344033 1.138347 2.441434 11 1 0 1.344013 -1.138635 2.441304 12 1 0 1.682326 -2.509389 0.376632 13 1 0 -0.120322 -1.135675 1.440790 14 1 0 -0.120320 1.135509 1.440947 15 6 0 -2.620908 0.000053 0.366193 16 6 0 -1.113446 -0.672213 -1.222402 17 6 0 -1.113415 0.672216 -1.222416 18 1 0 -2.366218 0.000059 1.433289 19 1 0 -0.601689 -1.449175 -1.747581 20 1 0 -0.601620 1.449144 -1.747609 21 1 0 -3.691460 0.000074 0.122719 22 8 0 -2.006709 1.166191 -0.255734 23 8 0 -2.006760 -1.166127 -0.255708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461765 0.000000 3 C 2.439765 1.341474 0.000000 4 C 2.918221 2.502188 1.499155 0.000000 5 C 2.502188 2.918221 2.574941 1.542704 0.000000 6 C 1.341474 2.439765 2.841020 2.574940 1.499155 7 H 1.087469 2.181259 3.388773 4.003677 3.500880 8 H 2.181259 1.087469 2.129552 3.500880 4.003677 9 H 3.444588 2.128136 1.089063 2.190649 3.541381 10 H 3.706772 3.226728 2.131692 1.109783 2.178148 11 H 3.226737 3.706787 3.318601 2.178148 1.109783 12 H 2.128136 3.444588 3.929937 3.541380 2.190649 13 H 3.203789 3.685671 3.311078 2.178083 1.113678 14 H 3.685685 3.203796 2.123864 1.113677 2.178082 15 C 5.076173 5.076142 4.532322 3.801551 3.801579 16 C 3.474390 3.746565 3.832864 3.682627 3.389313 17 C 3.746508 3.474365 3.297152 3.389375 3.682618 18 H 5.152459 5.152411 4.424381 3.386930 3.386993 19 H 3.203618 3.807901 4.228429 4.206004 3.635771 20 H 3.807777 3.203558 3.105680 3.635877 4.206002 21 H 6.086586 6.086556 5.563944 4.879019 4.879042 22 O 4.725189 4.349480 3.748755 3.434717 3.923696 23 O 4.349554 4.725229 4.547466 3.923649 3.434673 6 7 8 9 10 6 C 0.000000 7 H 2.129552 0.000000 8 H 3.388774 2.445880 0.000000 9 H 3.929937 4.301489 2.495509 0.000000 10 H 3.318587 4.767409 4.142345 2.501266 0.000000 11 H 2.131693 4.142352 4.767428 4.205231 2.276982 12 H 1.089063 2.495509 4.301489 5.018742 4.205215 13 H 2.123865 4.119164 4.745788 4.203268 2.883886 14 H 3.311090 4.745805 4.119170 2.503800 1.773503 15 C 4.532384 5.876467 5.876419 4.981384 4.617694 16 C 3.297121 3.998899 4.390864 4.527282 4.768756 17 C 3.832815 4.390788 3.998860 3.707946 4.436229 18 H 4.424486 6.063396 6.063325 4.878820 4.009741 19 H 3.105617 3.467112 4.371525 5.039836 5.294238 20 H 4.228339 4.371354 3.467020 3.294519 4.629282 21 H 5.564002 6.823950 6.823902 5.936181 5.659355 22 O 4.547477 5.529598 4.987145 3.976558 4.301507 23 O 3.748801 4.987256 5.529649 5.245801 4.879856 11 12 13 14 15 11 H 0.000000 12 H 2.501258 0.000000 13 H 1.773503 2.503809 0.000000 14 H 2.883872 4.203282 2.271184 0.000000 15 C 4.617715 4.981488 2.949164 2.949118 0.000000 16 C 4.436147 3.707892 2.879876 3.368618 2.290856 17 C 4.768750 4.527221 3.368585 2.879997 2.290856 18 H 4.009805 4.878992 2.516744 2.516618 1.097069 19 H 4.629141 3.294398 3.239708 4.132677 3.262752 20 H 5.294250 5.039721 4.132653 3.239894 3.262752 21 H 5.659371 5.936282 3.972438 3.972402 1.097889 22 O 4.879916 5.245832 3.425673 2.537347 1.457366 23 O 4.301432 3.976627 2.537259 3.425613 1.457366 16 17 18 19 20 16 C 0.000000 17 C 1.344429 0.000000 18 H 3.012322 3.012322 0.000000 19 H 1.068353 2.244540 3.915582 0.000000 20 H 2.244540 1.068353 3.915581 2.898319 0.000000 21 H 2.984540 2.984540 1.863829 3.891662 3.891663 22 O 2.260994 1.405866 2.083726 3.322624 2.068822 23 O 1.405866 2.260994 2.083726 2.068823 3.322624 21 22 23 21 H 0.000000 22 O 2.083613 0.000000 23 O 2.083614 2.332319 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7949742 0.7945197 0.7604403 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.8217553326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000209 0.000000 -0.000155 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.581668630548E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.23D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.80D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.14D-08 Max=6.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.29D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000388113 -0.000011887 0.000098936 2 6 0.000388089 0.000011831 0.000098898 3 6 0.000234456 -0.000017028 -0.000032728 4 6 0.000046705 0.000006613 -0.000157348 5 6 0.000046682 -0.000006576 -0.000157340 6 6 0.000234476 0.000017022 -0.000032641 7 1 0.000038968 0.000002649 0.000023959 8 1 0.000038966 -0.000002654 0.000023947 9 1 0.000018964 -0.000001746 -0.000002025 10 1 -0.000013382 -0.000002124 -0.000017603 11 1 -0.000013395 0.000002132 -0.000017612 12 1 0.000018967 0.000001746 -0.000002012 13 1 0.000014898 0.000001906 -0.000026323 14 1 0.000014889 -0.000001896 -0.000026318 15 6 -0.000357975 -0.000000027 -0.000080761 16 6 -0.000144874 -0.000000873 0.000144904 17 6 -0.000144877 0.000000928 0.000144950 18 1 -0.000042841 -0.000000005 -0.000010629 19 1 -0.000008630 0.000002296 0.000020908 20 1 -0.000008631 -0.000002290 0.000020918 21 1 -0.000019940 -0.000000001 -0.000017122 22 8 -0.000364818 -0.000006520 0.000001577 23 8 -0.000364812 0.000006506 0.000001463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388113 RMS 0.000119423 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 = 0.000000013 at pt 10 Maximum DWI gradient std dev = 0.016982032 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 11.07970 # 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 2.321792 -0.730844 -0.608208 2 6 0 2.321779 0.730924 -0.608130 3 6 0 1.691907 1.420495 0.354833 4 6 0 0.932924 0.771269 1.472821 5 6 0 0.932922 -0.771438 1.472728 6 6 0 1.691927 -1.420530 0.354676 7 1 0 2.863384 -1.222848 -1.412713 8 1 0 2.863356 1.223025 -1.412586 9 1 0 1.691015 2.509355 0.375846 10 1 0 1.339346 1.138317 2.438090 11 1 0 1.339323 -1.138603 2.437961 12 1 0 1.691055 -2.509392 0.375573 13 1 0 -0.118651 -1.135531 1.428291 14 1 0 -0.118649 1.135369 1.428450 15 6 0 -2.634904 0.000051 0.363293 16 6 0 -1.118690 -0.672210 -1.217015 17 6 0 -1.118659 0.672215 -1.217027 18 1 0 -2.385645 0.000056 1.431673 19 1 0 -0.603982 -1.449149 -1.739391 20 1 0 -0.603914 1.449121 -1.739415 21 1 0 -3.704168 0.000073 0.114241 22 8 0 -2.017419 1.166185 -0.255431 23 8 0 -2.017471 -1.166121 -0.255408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461768 0.000000 3 C 2.439767 1.341471 0.000000 4 C 2.918216 2.502180 1.499149 0.000000 5 C 2.502180 2.918217 2.574941 1.542708 0.000000 6 C 1.341471 2.439768 2.841025 2.574941 1.499149 7 H 1.087482 2.181265 3.388782 4.003685 3.500890 8 H 2.181265 1.087482 2.129567 3.500889 4.003685 9 H 3.444580 2.128118 1.089062 2.190661 3.541392 10 H 3.706601 3.226546 2.131639 1.109795 2.178134 11 H 3.226556 3.706619 3.318542 2.178133 1.109795 12 H 2.128118 3.444580 3.929942 3.541391 2.190661 13 H 3.204195 3.685969 3.311148 2.177999 1.113708 14 H 3.685985 3.204204 2.124162 1.113707 2.177999 15 C 5.103613 5.103582 4.554012 3.815131 3.815158 16 C 3.494424 3.765149 3.840517 3.678039 3.384328 17 C 3.765095 3.494397 3.306046 3.384388 3.678030 18 H 5.182210 5.182162 4.450130 3.407251 3.407312 19 H 3.218026 3.820019 4.229862 4.196504 3.624787 20 H 3.819900 3.217964 3.107649 3.624888 4.196500 21 H 6.112967 6.112937 5.585079 4.893169 4.893191 22 O 4.748887 4.375213 3.767784 3.441996 3.930068 23 O 4.375287 4.748924 4.563163 3.930024 3.441954 6 7 8 9 10 6 C 0.000000 7 H 2.129567 0.000000 8 H 3.388782 2.445873 0.000000 9 H 3.929942 4.301480 2.495499 0.000000 10 H 3.318527 4.767229 4.142159 2.501252 0.000000 11 H 2.131640 4.142168 4.767250 4.205187 2.276919 12 H 1.089062 2.495499 4.301480 5.018746 4.205169 13 H 2.124162 4.119644 4.746128 4.203299 2.883719 14 H 3.311162 4.746147 4.119650 2.504135 1.773452 15 C 4.554074 5.906002 5.905953 5.001033 4.625483 16 C 3.306019 4.024725 4.414391 4.533652 4.762324 17 C 3.840472 4.414320 4.024683 3.715722 4.429324 18 H 4.450233 6.094123 6.094052 4.902092 4.022943 19 H 3.107593 3.490065 4.389732 5.040931 5.284207 20 H 4.229775 4.389568 3.489971 3.296228 4.617835 21 H 5.585137 6.852726 6.852677 5.955915 5.668589 22 O 4.563175 5.555989 5.016394 3.994383 4.303917 23 O 3.767832 5.016504 5.556037 5.259322 4.881965 11 12 13 14 15 11 H 0.000000 12 H 2.501244 0.000000 13 H 1.773452 2.504146 0.000000 14 H 2.883703 4.203315 2.270900 0.000000 15 C 4.625501 5.001138 2.958935 2.958893 0.000000 16 C 4.429243 3.715675 2.865726 3.356472 2.290899 17 C 4.762317 4.533595 3.356437 2.865846 2.290899 18 H 4.023001 4.902260 2.535514 2.535393 1.097071 19 H 4.617699 3.296117 3.219955 4.117098 3.262838 20 H 5.284217 5.040821 4.117070 3.220138 3.262838 21 H 5.668602 5.956017 3.984000 3.983966 1.097885 22 O 4.882020 5.259354 3.426096 2.538057 1.457386 23 O 4.303842 3.994456 2.537971 3.426041 1.457386 16 17 18 19 20 16 C 0.000000 17 C 1.344425 0.000000 18 H 3.012087 3.012086 0.000000 19 H 1.068379 2.244536 3.915375 0.000000 20 H 2.244536 1.068380 3.915374 2.898270 0.000000 21 H 2.984778 2.984779 1.863902 3.891959 3.891960 22 O 2.260985 1.405860 2.083691 3.322636 2.068878 23 O 1.405861 2.260985 2.083690 2.068879 3.322636 21 22 23 21 H 0.000000 22 O 2.083649 0.000000 23 O 2.083650 2.332306 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8012636 0.7890394 0.7543127 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.5243885722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000197 0.000000 -0.000167 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.582391948595E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.87D-04 Max=5.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.22D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.10D-08 Max=5.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000356172 -0.000012899 0.000095473 2 6 0.000356148 0.000012844 0.000095434 3 6 0.000212983 -0.000018449 -0.000034512 4 6 0.000036894 0.000006923 -0.000152385 5 6 0.000036885 -0.000006884 -0.000152368 6 6 0.000212993 0.000018441 -0.000034433 7 1 0.000035172 0.000002838 0.000023912 8 1 0.000035171 -0.000002844 0.000023901 9 1 0.000017036 -0.000001880 -0.000002197 10 1 -0.000013551 -0.000002242 -0.000018166 11 1 -0.000013559 0.000002250 -0.000018172 12 1 0.000017037 0.000001880 -0.000002185 13 1 0.000014709 0.000001883 -0.000024828 14 1 0.000014702 -0.000001875 -0.000024826 15 6 -0.000325755 -0.000000028 -0.000073733 16 6 -0.000130929 -0.000000838 0.000137567 17 6 -0.000130931 0.000000895 0.000137617 18 1 -0.000039639 -0.000000005 -0.000010878 19 1 -0.000008056 0.000002331 0.000019865 20 1 -0.000008056 -0.000002325 0.000019876 21 1 -0.000016764 -0.000000001 -0.000015679 22 8 -0.000329334 -0.000006754 0.000005416 23 8 -0.000329328 0.000006740 0.000005300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356172 RMS 0.000109422 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 = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.019724196 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.33742 # 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 2.337347 -0.730847 -0.604839 2 6 0 2.337333 0.730925 -0.604762 3 6 0 1.700635 1.420498 0.353697 4 6 0 0.934194 0.771272 1.466579 5 6 0 0.934192 -0.771439 1.466487 6 6 0 1.700656 -1.420533 0.353544 7 1 0 2.884510 -1.222848 -1.405584 8 1 0 2.884481 1.223020 -1.405459 9 1 0 1.699574 2.509357 0.374652 10 1 0 1.334319 1.138276 2.434507 11 1 0 1.334294 -1.138559 2.434381 12 1 0 1.699616 -2.509394 0.374384 13 1 0 -0.117152 -1.135412 1.415470 14 1 0 -0.117150 1.135254 1.415628 15 6 0 -2.648793 0.000050 0.360442 16 6 0 -1.123871 -0.672207 -1.211529 17 6 0 -1.123841 0.672214 -1.211539 18 1 0 -2.405048 0.000053 1.430096 19 1 0 -0.606250 -1.449122 -1.731108 20 1 0 -0.606182 1.449098 -1.731127 21 1 0 -3.716719 0.000072 0.105736 22 8 0 -2.027991 1.166178 -0.255015 23 8 0 -2.028043 -1.166115 -0.254995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461772 0.000000 3 C 2.439770 1.341469 0.000000 4 C 2.918213 2.502175 1.499144 0.000000 5 C 2.502175 2.918214 2.574941 1.542710 0.000000 6 C 1.341469 2.439770 2.841030 2.574940 1.499144 7 H 1.087495 2.181271 3.388791 4.003694 3.500900 8 H 2.181272 1.087495 2.129582 3.500900 4.003694 9 H 3.444572 2.128100 1.089061 2.190674 3.541403 10 H 3.706388 3.226319 2.131574 1.109810 2.178113 11 H 3.226329 3.706406 3.318467 2.178112 1.109809 12 H 2.128100 3.444572 3.929946 3.541402 2.190674 13 H 3.204666 3.686333 3.311252 2.177931 1.113734 14 H 3.686349 3.204675 2.124477 1.113733 2.177931 15 C 5.131039 5.131008 4.575504 3.828330 3.828356 16 C 3.514476 3.783765 3.848010 3.673081 3.378941 17 C 3.783713 3.514448 3.314748 3.378998 3.673071 18 H 5.212051 5.212005 4.475816 3.427338 3.427397 19 H 3.232517 3.832224 4.231176 4.186683 3.613423 20 H 3.832107 3.232453 3.109456 3.613520 4.186678 21 H 6.139289 6.139258 5.605962 4.906896 4.906918 22 O 4.772552 4.400889 3.786537 3.448822 3.936046 23 O 4.400963 4.772588 4.578658 3.936005 3.448783 6 7 8 9 10 6 C 0.000000 7 H 2.129582 0.000000 8 H 3.388791 2.445868 0.000000 9 H 3.929946 4.301472 2.495488 0.000000 10 H 3.318451 4.767001 4.141923 2.501255 0.000000 11 H 2.131575 4.141932 4.767023 4.205140 2.276835 12 H 1.089061 2.495488 4.301472 5.018751 4.205121 13 H 2.124478 4.120190 4.746541 4.203349 2.883550 14 H 3.311266 4.746561 4.120197 2.504452 1.773382 15 C 4.575566 5.935635 5.935586 5.020470 4.632762 16 C 3.314725 4.050677 4.438061 4.539842 4.755431 17 C 3.847967 4.437994 4.050634 3.723273 4.421924 18 H 4.475917 6.125030 6.124960 4.925291 4.035747 19 H 3.109406 3.513200 4.408128 5.041885 5.273783 20 H 4.231091 4.407971 3.513104 3.297721 4.605938 21 H 5.606021 6.881558 6.881508 5.975371 5.677293 22 O 4.578670 5.582466 5.045705 4.011901 4.305744 23 O 3.786587 5.045815 5.582511 5.272635 4.883556 11 12 13 14 15 11 H 0.000000 12 H 2.501246 0.000000 13 H 1.773382 2.504463 0.000000 14 H 2.883534 4.203366 2.270666 0.000000 15 C 4.632778 5.020574 2.968428 2.968387 0.000000 16 C 4.421846 3.723233 2.851170 3.344004 2.290940 17 C 4.755423 4.539790 3.343967 2.851287 2.290940 18 H 4.035803 4.925456 2.554205 2.554088 1.097073 19 H 4.605807 3.297620 3.199779 4.101240 3.262922 20 H 5.273791 5.041780 4.101210 3.199956 3.262922 21 H 5.677305 5.975473 3.995198 3.995166 1.097880 22 O 4.883607 5.272668 3.426243 2.538369 1.457407 23 O 4.305672 4.011977 2.538287 3.426192 1.457407 16 17 18 19 20 16 C 0.000000 17 C 1.344421 0.000000 18 H 3.011898 3.011897 0.000000 19 H 1.068406 2.244531 3.915225 0.000000 20 H 2.244531 1.068406 3.915224 2.898220 0.000000 21 H 2.984963 2.984963 1.863976 3.892194 3.892195 22 O 2.260976 1.405854 2.083654 3.322648 2.068935 23 O 1.405855 2.260976 2.083654 2.068935 3.322649 21 22 23 21 H 0.000000 22 O 2.083685 0.000000 23 O 2.083686 2.332293 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8077643 0.7836820 0.7482980 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2359500339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000189 0.000000 -0.000175 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.583054276476E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.86D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.20D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.77D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.06D-08 Max=5.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000324809 -0.000013723 0.000092034 2 6 0.000324791 0.000013669 0.000092000 3 6 0.000193691 -0.000019575 -0.000034600 4 6 0.000030826 0.000007116 -0.000144485 5 6 0.000030831 -0.000007075 -0.000144458 6 6 0.000193694 0.000019567 -0.000034526 7 1 0.000031390 0.000002983 0.000023642 8 1 0.000031392 -0.000002989 0.000023633 9 1 0.000015318 -0.000001986 -0.000002231 10 1 -0.000013214 -0.000002317 -0.000018343 11 1 -0.000013216 0.000002327 -0.000018343 12 1 0.000015320 0.000001985 -0.000002218 13 1 0.000014629 0.000001834 -0.000022991 14 1 0.000014624 -0.000001831 -0.000022995 15 6 -0.000294387 -0.000000027 -0.000066456 16 6 -0.000120273 -0.000000805 0.000127032 17 6 -0.000120272 0.000000862 0.000127082 18 1 -0.000036188 -0.000000005 -0.000010813 19 1 -0.000007740 0.000002292 0.000018383 20 1 -0.000007741 -0.000002286 0.000018394 21 1 -0.000014070 -0.000000001 -0.000014038 22 8 -0.000297111 -0.000006753 0.000007210 23 8 -0.000297105 0.000006738 0.000007088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324809 RMS 0.000099856 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 = 0.000000012 at pt 9 Maximum DWI gradient std dev = 0.022499650 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.59515 # 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 2.352965 -0.730850 -0.601357 2 6 0 2.352950 0.730925 -0.601283 3 6 0 1.709303 1.420500 0.352520 4 6 0 0.935353 0.771274 1.460185 5 6 0 0.935352 -0.771439 1.460094 6 6 0 1.709325 -1.420535 0.352370 7 1 0 2.905771 -1.222849 -1.398235 8 1 0 2.905741 1.223017 -1.398114 9 1 0 1.708023 2.509359 0.373381 10 1 0 1.329119 1.138226 2.430757 11 1 0 1.329095 -1.138504 2.430632 12 1 0 1.708066 -2.509397 0.373119 13 1 0 -0.115708 -1.135317 1.402475 14 1 0 -0.115707 1.135161 1.402630 15 6 0 -2.662550 0.000049 0.357661 16 6 0 -1.129116 -0.672204 -1.206066 17 6 0 -1.129085 0.672215 -1.206073 18 1 0 -2.424284 0.000050 1.428550 19 1 0 -0.608664 -1.449095 -1.722900 20 1 0 -0.608596 1.449076 -1.722914 21 1 0 -3.729118 0.000071 0.097350 22 8 0 -2.038473 1.166172 -0.254534 23 8 0 -2.038525 -1.166110 -0.254519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461776 0.000000 3 C 2.439772 1.341467 0.000000 4 C 2.918211 2.502170 1.499138 0.000000 5 C 2.502170 2.918212 2.574940 1.542713 0.000000 6 C 1.341467 2.439772 2.841035 2.574939 1.499138 7 H 1.087507 2.181279 3.388800 4.003703 3.500910 8 H 2.181279 1.087507 2.129596 3.500910 4.003703 9 H 3.444564 2.128081 1.089060 2.190685 3.541413 10 H 3.706133 3.226048 2.131499 1.109826 2.178085 11 H 3.226058 3.706151 3.318374 2.178085 1.109826 12 H 2.128080 3.444564 3.929951 3.541412 2.190685 13 H 3.205196 3.686758 3.311385 2.177877 1.113757 14 H 3.686774 3.205205 2.124809 1.113756 2.177877 15 C 5.158421 5.158391 4.596826 3.841256 3.841282 16 C 3.534685 3.802541 3.855544 3.668045 3.373468 17 C 3.802491 3.534655 3.323491 3.373522 3.668035 18 H 5.241836 5.241790 4.501340 3.447165 3.447223 19 H 3.247303 3.844694 4.232601 4.176847 3.602035 20 H 3.844581 3.247238 3.111414 3.602126 4.176841 21 H 6.165564 6.165533 5.626647 4.920301 4.920323 22 O 4.796218 4.426542 3.805131 3.455408 3.941817 23 O 4.426616 4.796253 4.594046 3.941778 3.455373 6 7 8 9 10 6 C 0.000000 7 H 2.129596 0.000000 8 H 3.388801 2.445865 0.000000 9 H 3.929951 4.301465 2.495476 0.000000 10 H 3.318359 4.766727 4.141639 2.501274 0.000000 11 H 2.131500 4.141648 4.766748 4.205089 2.276729 12 H 1.089060 2.495476 4.301465 5.018756 4.205071 13 H 2.124809 4.120798 4.747019 4.203415 2.883380 14 H 3.311399 4.747039 4.120805 2.504749 1.773295 15 C 4.596887 5.965303 5.965254 5.039721 4.639676 16 C 3.323472 4.076818 4.461930 4.546026 4.748374 17 C 3.855504 4.461866 4.076774 3.730812 4.414347 18 H 4.501438 6.155947 6.155879 4.948331 4.048196 19 H 3.111371 3.536643 4.426817 5.042895 5.263278 20 H 4.232519 4.426666 3.536547 3.299299 4.593946 21 H 5.626706 6.910432 6.910382 5.994600 5.685591 22 O 4.594058 5.609012 5.075063 4.029226 4.307231 23 O 3.805183 5.075171 5.609055 5.285825 4.884842 11 12 13 14 15 11 H 0.000000 12 H 2.501265 0.000000 13 H 1.773294 2.504760 0.000000 14 H 2.883364 4.203432 2.270478 0.000000 15 C 4.639692 5.039825 2.977767 2.977726 0.000000 16 C 4.414274 3.730778 2.836540 3.331496 2.290979 17 C 4.748366 4.545979 3.331461 2.836651 2.290979 18 H 4.048250 4.948492 2.572793 2.572679 1.097075 19 H 4.593823 3.299208 3.179534 4.085379 3.263004 20 H 5.263284 5.042795 4.085350 3.179702 3.263004 21 H 5.685603 5.994702 4.006145 4.006111 1.097876 22 O 4.884891 5.285859 3.426304 2.538540 1.457428 23 O 4.307164 4.029304 2.538465 3.426254 1.457428 16 17 18 19 20 16 C 0.000000 17 C 1.344419 0.000000 18 H 3.011742 3.011741 0.000000 19 H 1.068431 2.244527 3.915116 0.000000 20 H 2.244527 1.068432 3.915115 2.898170 0.000000 21 H 2.985107 2.985107 1.864051 3.892381 3.892382 22 O 2.260967 1.405848 2.083617 3.322660 2.068991 23 O 1.405848 2.260967 2.083617 2.068991 3.322661 21 22 23 21 H 0.000000 22 O 2.083721 0.000000 23 O 2.083722 2.332281 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8143978 0.7783979 0.7423648 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.9521619916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000184 0.000000 -0.000180 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.583657167811E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.85D-04 Max=5.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.02D-08 Max=5.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000293935 -0.000014320 0.000088386 2 6 0.000293934 0.000014266 0.000088365 3 6 0.000176145 -0.000020382 -0.000033277 4 6 0.000027690 0.000007196 -0.000134162 5 6 0.000027711 -0.000007149 -0.000134122 6 6 0.000176149 0.000020373 -0.000033206 7 1 0.000027649 0.000003081 0.000023132 8 1 0.000027650 -0.000003088 0.000023126 9 1 0.000013779 -0.000002059 -0.000002147 10 1 -0.000012471 -0.000002354 -0.000018164 11 1 -0.000012468 0.000002364 -0.000018158 12 1 0.000013778 0.000002059 -0.000002137 13 1 0.000014589 0.000001770 -0.000020906 14 1 0.000014591 -0.000001769 -0.000020912 15 6 -0.000263891 -0.000000027 -0.000058981 16 6 -0.000112038 -0.000000760 0.000113988 17 6 -0.000112036 0.000000815 0.000114039 18 1 -0.000032555 -0.000000006 -0.000010413 19 1 -0.000007589 0.000002176 0.000016546 20 1 -0.000007591 -0.000002171 0.000016558 21 1 -0.000011847 0.000000000 -0.000012264 22 8 -0.000267560 -0.000006520 0.000007417 23 8 -0.000267553 0.000006505 0.000007292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293935 RMS 0.000090615 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.025307590 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.85287 # 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 2.368641 -0.730854 -0.597748 2 6 0 2.368627 0.730926 -0.597675 3 6 0 1.717966 1.420501 0.351353 4 6 0 0.936513 0.771276 1.453729 5 6 0 0.936513 -0.771439 1.453641 6 6 0 1.717988 -1.420537 0.351206 7 1 0 2.927113 -1.222851 -1.390682 8 1 0 2.927085 1.223014 -1.390563 9 1 0 1.716421 2.509362 0.372086 10 1 0 1.323904 1.138166 2.426907 11 1 0 1.323884 -1.138439 2.426786 12 1 0 1.716464 -2.509400 0.371829 13 1 0 -0.114210 -1.135243 1.389441 14 1 0 -0.114210 1.135088 1.389591 15 6 0 -2.676156 0.000047 0.354973 16 6 0 -1.134544 -0.672202 -1.200746 17 6 0 -1.134513 0.672215 -1.200750 18 1 0 -2.443214 0.000046 1.427035 19 1 0 -0.611390 -1.449067 -1.714935 20 1 0 -0.611322 1.449053 -1.714942 21 1 0 -3.741377 0.000070 0.089225 22 8 0 -2.048913 1.166166 -0.254035 23 8 0 -2.048965 -1.166104 -0.254025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461780 0.000000 3 C 2.439774 1.341464 0.000000 4 C 2.918209 2.502166 1.499132 0.000000 5 C 2.502166 2.918210 2.574939 1.542715 0.000000 6 C 1.341464 2.439775 2.841039 2.574938 1.499132 7 H 1.087518 2.181287 3.388810 4.003712 3.500919 8 H 2.181287 1.087518 2.129609 3.500919 4.003712 9 H 3.444556 2.128061 1.089059 2.190696 3.541422 10 H 3.705840 3.225738 2.131414 1.109845 2.178052 11 H 3.225748 3.705857 3.318267 2.178051 1.109845 12 H 2.128060 3.444556 3.929955 3.541422 2.190696 13 H 3.205776 3.687234 3.311545 2.177835 1.113774 14 H 3.687249 3.205784 2.125152 1.113773 2.177835 15 C 5.185737 5.185707 4.618009 3.854015 3.854041 16 C 3.555186 3.821606 3.863319 3.663215 3.368218 17 C 3.821558 3.555156 3.332505 3.368266 3.663206 18 H 5.271424 5.271380 4.526611 3.466708 3.466764 19 H 3.262594 3.857608 4.234367 4.167296 3.590969 20 H 3.857499 3.262528 3.113836 3.591051 4.167289 21 H 6.191810 6.191780 5.647191 4.933486 4.933509 22 O 4.819918 4.452211 3.823684 3.461959 3.947561 23 O 4.452284 4.819952 4.609423 3.947524 3.461930 6 7 8 9 10 6 C 0.000000 7 H 2.129609 0.000000 8 H 3.388810 2.445865 0.000000 9 H 3.929955 4.301458 2.495461 0.000000 10 H 3.318253 4.766411 4.141312 2.501308 0.000000 11 H 2.131415 4.141320 4.766430 4.205036 2.276605 12 H 1.089059 2.495461 4.301458 5.018762 4.205019 13 H 2.125152 4.121457 4.747554 4.203495 2.883209 14 H 3.311557 4.747572 4.121463 2.505026 1.773191 15 C 4.618070 5.994949 5.994901 5.058823 4.646364 16 C 3.332491 4.103212 4.486056 4.552379 4.741441 17 C 3.863281 4.485996 4.103167 3.738549 4.406906 18 H 4.526706 6.186713 6.186648 4.971132 4.060325 19 H 3.113800 3.560522 4.445901 5.044157 5.252998 20 H 4.234289 4.445755 3.560426 3.301262 4.582212 21 H 5.647249 6.939339 6.939290 6.013661 5.693601 22 O 4.609435 5.635619 5.104457 4.046473 4.308611 23 O 3.823738 5.104563 5.635661 5.298981 4.886031 11 12 13 14 15 11 H 0.000000 12 H 2.501300 0.000000 13 H 1.773191 2.505036 0.000000 14 H 2.883195 4.203510 2.270331 0.000000 15 C 4.646383 5.058924 2.987068 2.987025 0.000000 16 C 4.406839 3.738521 2.822155 3.319220 2.291015 17 C 4.741434 4.552335 3.319189 2.822257 2.291014 18 H 4.060379 4.971288 2.591246 2.591135 1.097077 19 H 4.582098 3.301181 3.159561 4.069782 3.263083 20 H 5.253004 5.044061 4.069755 3.159718 3.263083 21 H 5.693616 6.013762 4.016945 4.016909 1.097870 22 O 4.886078 5.299014 3.426452 2.538808 1.457449 23 O 4.308552 4.046553 2.538742 3.426403 1.457449 16 17 18 19 20 16 C 0.000000 17 C 1.344417 0.000000 18 H 3.011605 3.011605 0.000000 19 H 1.068457 2.244523 3.915033 0.000000 20 H 2.244523 1.068457 3.915032 2.898120 0.000000 21 H 2.985223 2.985223 1.864125 3.892533 3.892534 22 O 2.260958 1.405839 2.083579 3.322671 2.069044 23 O 1.405840 2.260958 2.083579 2.069045 3.322672 21 22 23 21 H 0.000000 22 O 2.083757 0.000000 23 O 2.083757 2.332270 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8210838 0.7731404 0.7364840 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.6688627197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000184 0.000000 -0.000181 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.584201905144E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.84D-04 Max=5.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.18D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.73D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.98D-08 Max=5.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000263607 -0.000014695 0.000084371 2 6 0.000263609 0.000014647 0.000084353 3 6 0.000159945 -0.000020863 -0.000030848 4 6 0.000026633 0.000007178 -0.000122035 5 6 0.000026659 -0.000007126 -0.000121991 6 6 0.000159938 0.000020854 -0.000030785 7 1 0.000023985 0.000003131 0.000022379 8 1 0.000023986 -0.000003139 0.000022376 9 1 0.000012384 -0.000002105 -0.000001973 10 1 -0.000011437 -0.000002353 -0.000017682 11 1 -0.000011426 0.000002362 -0.000017672 12 1 0.000012382 0.000002104 -0.000001964 13 1 0.000014537 0.000001696 -0.000018668 14 1 0.000014544 -0.000001698 -0.000018679 15 6 -0.000234345 -0.000000028 -0.000051355 16 6 -0.000105405 -0.000000726 0.000099247 17 6 -0.000105407 0.000000780 0.000099295 18 1 -0.000028813 -0.000000006 -0.000009681 19 1 -0.000007517 0.000001998 0.000014449 20 1 -0.000007519 -0.000001993 0.000014460 21 1 -0.000010085 0.000000000 -0.000010443 22 8 -0.000240129 -0.000006071 0.000006486 23 8 -0.000240126 0.000006054 0.000006358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263609 RMS 0.000081652 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 = 0.000000012 at pt 8 Maximum DWI gradient std dev = 0.028170427 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.11060 # 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 2.384370 -0.730858 -0.593998 2 6 0 2.384357 0.730927 -0.593926 3 6 0 1.726675 1.420503 0.350244 4 6 0 0.937772 0.771279 1.447294 5 6 0 0.937774 -0.771438 1.447209 6 6 0 1.726696 -1.420539 0.350101 7 1 0 2.948489 -1.222855 -1.382939 8 1 0 2.948462 1.223012 -1.382822 9 1 0 1.724828 2.509365 0.370820 10 1 0 1.318810 1.138099 2.423027 11 1 0 1.318796 -1.138364 2.422908 12 1 0 1.724869 -2.509403 0.370569 13 1 0 -0.112561 -1.135188 1.376487 14 1 0 -0.112564 1.135034 1.376628 15 6 0 -2.689588 0.000045 0.352408 16 6 0 -1.140268 -0.672200 -1.195683 17 6 0 -1.140237 0.672217 -1.195684 18 1 0 -2.461701 0.000042 1.425556 19 1 0 -0.614584 -1.449040 -1.707374 20 1 0 -0.614516 1.449032 -1.707375 21 1 0 -3.753504 0.000069 0.081501 22 8 0 -2.059353 1.166161 -0.253559 23 8 0 -2.059405 -1.166100 -0.253555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461785 0.000000 3 C 2.439777 1.341461 0.000000 4 C 2.918207 2.502161 1.499125 0.000000 5 C 2.502161 2.918207 2.574937 1.542717 0.000000 6 C 1.341461 2.439777 2.841043 2.574937 1.499125 7 H 1.087529 2.181296 3.388819 4.003719 3.500927 8 H 2.181296 1.087529 2.129621 3.500927 4.003720 9 H 3.444548 2.128040 1.089058 2.190707 3.541431 10 H 3.705517 3.225396 2.131322 1.109866 2.178013 11 H 3.225404 3.705530 3.318147 2.178013 1.109866 12 H 2.128040 3.444548 3.929959 3.541431 2.190707 13 H 3.206393 3.687751 3.311724 2.177803 1.113786 14 H 3.687763 3.206399 2.125501 1.113785 2.177803 15 C 5.212960 5.212931 4.639082 3.866694 3.866721 16 C 3.576107 3.841075 3.871519 3.658853 3.363478 17 C 3.841029 3.576076 3.342007 3.363520 3.658846 18 H 5.300681 5.300640 4.551538 3.485929 3.485984 19 H 3.278585 3.871133 4.236693 4.158311 3.580552 20 H 3.871026 3.278518 3.117016 3.580626 4.158304 21 H 6.218042 6.218013 5.667647 4.946537 4.946561 22 O 4.843682 4.477927 3.842301 3.468658 3.953438 23 O 4.477998 4.843716 4.624877 3.953402 3.468636 6 7 8 9 10 6 C 0.000000 7 H 2.129621 0.000000 8 H 3.388820 2.445867 0.000000 9 H 3.929960 4.301451 2.495444 0.000000 10 H 3.318136 4.766061 4.140949 2.501355 0.000000 11 H 2.131323 4.140955 4.766077 4.204980 2.276463 12 H 1.089058 2.495444 4.301451 5.018768 4.204966 13 H 2.125502 4.122153 4.748132 4.203585 2.883037 14 H 3.311735 4.748146 4.122158 2.505284 1.773074 15 C 4.639141 6.024519 6.024473 5.077804 4.652944 16 C 3.341996 4.129917 4.510495 4.559064 4.734903 17 C 3.871483 4.510437 4.129874 3.746685 4.399890 18 H 4.551629 6.217176 6.217115 4.993616 4.072148 19 H 3.116986 3.584955 4.465478 5.045861 5.243235 20 H 4.236616 4.465337 3.584861 3.303896 4.571067 21 H 5.667703 6.968273 6.968227 6.032611 5.701423 22 O 4.624888 5.662276 5.133875 4.063751 4.310091 23 O 3.842355 5.133978 5.662317 5.312185 4.887306 11 12 13 14 15 11 H 0.000000 12 H 2.501348 0.000000 13 H 1.773074 2.505292 0.000000 14 H 2.883025 4.203598 2.270221 0.000000 15 C 4.652966 5.077903 2.996425 2.996378 0.000000 16 C 4.399831 3.746661 2.808309 3.307424 2.291046 17 C 4.734898 4.559023 3.307400 2.808398 2.291046 18 H 4.072204 4.993765 2.609524 2.609415 1.097078 19 H 4.570964 3.303824 3.140180 4.054692 3.263157 20 H 5.243239 5.045769 4.054671 3.140322 3.263157 21 H 5.701443 6.032710 4.027687 4.027647 1.097865 22 O 4.887351 5.312216 3.426843 2.539383 1.457470 23 O 4.310042 4.063831 2.539329 3.426792 1.457470 16 17 18 19 20 16 C 0.000000 17 C 1.344417 0.000000 18 H 3.011477 3.011477 0.000000 19 H 1.068481 2.244520 3.914963 0.000000 20 H 2.244520 1.068481 3.914962 2.898072 0.000000 21 H 2.985322 2.985323 1.864200 3.892661 3.892662 22 O 2.260948 1.405829 2.083542 3.322681 2.069094 23 O 1.405829 2.260948 2.083542 2.069094 3.322682 21 22 23 21 H 0.000000 22 O 2.083791 0.000000 23 O 2.083791 2.332261 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8277421 0.7678692 0.7306315 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.3822992231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000186 0.000000 -0.000179 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.584689886098E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.83D-04 Max=5.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.72D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.93D-08 Max=5.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000233973 -0.000014840 0.000079886 2 6 0.000233987 0.000014794 0.000079877 3 6 0.000144732 -0.000021028 -0.000027660 4 6 0.000026777 0.000007076 -0.000108824 5 6 0.000026806 -0.000007017 -0.000108772 6 6 0.000144721 0.000021020 -0.000027610 7 1 0.000020445 0.000003136 0.000021409 8 1 0.000020447 -0.000003146 0.000021409 9 1 0.000011101 -0.000002120 -0.000001732 10 1 -0.000010233 -0.000002321 -0.000016971 11 1 -0.000010218 0.000002330 -0.000016953 12 1 0.000011099 0.000002119 -0.000001724 13 1 0.000014429 0.000001622 -0.000016389 14 1 0.000014442 -0.000001626 -0.000016402 15 6 -0.000205875 -0.000000027 -0.000043682 16 6 -0.000099591 -0.000000692 0.000083639 17 6 -0.000099592 0.000000743 0.000083687 18 1 -0.000025053 -0.000000006 -0.000008649 19 1 -0.000007442 0.000001764 0.000012203 20 1 -0.000007444 -0.000001759 0.000012215 21 1 -0.000008733 0.000000000 -0.000008639 22 8 -0.000214391 -0.000005439 0.000004903 23 8 -0.000214387 0.000005417 0.000004779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233987 RMS 0.000072972 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.031142113 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.36832 # 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 2.400143 -0.730862 -0.590097 2 6 0 2.400131 0.730928 -0.590026 3 6 0 1.735471 1.420505 0.349239 4 6 0 0.939209 0.771281 1.440950 5 6 0 0.939213 -0.771437 1.440868 6 6 0 1.735490 -1.420542 0.349098 7 1 0 2.969853 -1.222860 -1.375024 8 1 0 2.969829 1.223012 -1.374908 9 1 0 1.733294 2.509368 0.369632 10 1 0 1.313943 1.138026 2.419175 11 1 0 1.313938 -1.138283 2.419060 12 1 0 1.733332 -2.509407 0.369385 13 1 0 -0.110688 -1.135147 1.363705 14 1 0 -0.110694 1.134994 1.363835 15 6 0 -2.702818 0.000043 0.349997 16 6 0 -1.146385 -0.672199 -1.190984 17 6 0 -1.146354 0.672219 -1.190982 18 1 0 -2.479608 0.000037 1.424131 19 1 0 -0.618385 -1.449015 -1.700370 20 1 0 -0.618316 1.449012 -1.700364 21 1 0 -3.765501 0.000067 0.074319 22 8 0 -2.069822 1.166157 -0.253140 23 8 0 -2.069874 -1.166097 -0.253141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461791 0.000000 3 C 2.439779 1.341457 0.000000 4 C 2.918203 2.502155 1.499119 0.000000 5 C 2.502155 2.918204 2.574935 1.542718 0.000000 6 C 1.341457 2.439780 2.841047 2.574935 1.499119 7 H 1.087539 2.181305 3.388829 4.003725 3.500933 8 H 2.181305 1.087539 2.129630 3.500933 4.003726 9 H 3.444541 2.128018 1.089056 2.190717 3.541440 10 H 3.705171 3.225031 2.131224 1.109888 2.177970 11 H 3.225036 3.705180 3.318018 2.177970 1.109888 12 H 2.128018 3.444541 3.929964 3.541439 2.190717 13 H 3.207033 3.688294 3.311918 2.177779 1.113792 14 H 3.688302 3.207037 2.125852 1.113791 2.177778 15 C 5.240058 5.240031 4.660056 3.879349 3.879378 16 C 3.597550 3.861048 3.880308 3.655190 3.359496 17 C 3.861003 3.597520 3.352182 3.359531 3.655184 18 H 5.329474 5.329435 4.576026 3.504770 3.504824 19 H 3.295445 3.885415 4.239773 4.150145 3.571078 20 H 3.885311 3.295378 3.121217 3.571142 4.150137 21 H 6.244267 6.244240 5.688050 4.959511 4.959538 22 O 4.867526 4.503709 3.861063 3.475649 3.959574 23 O 4.503778 4.867560 4.640476 3.959540 3.475634 6 7 8 9 10 6 C 0.000000 7 H 2.129631 0.000000 8 H 3.388829 2.445871 0.000000 9 H 3.929964 4.301445 2.495426 0.000000 10 H 3.318010 4.765686 4.140561 2.501412 0.000000 11 H 2.131225 4.140565 4.765698 4.204922 2.276308 12 H 1.089056 2.495426 4.301445 5.018775 4.204913 13 H 2.125853 4.122871 4.748737 4.203682 2.882864 14 H 3.311925 4.748746 4.122873 2.505522 1.772948 15 C 4.660112 6.053956 6.053914 5.096684 4.659493 16 C 3.352174 4.156983 4.535292 4.566229 4.728993 17 C 3.880273 4.535235 4.156942 3.755397 4.393549 18 H 4.576111 6.247189 6.247131 5.015701 4.083646 19 H 3.121194 3.610047 4.485636 5.048178 5.234245 20 H 4.239698 4.485499 3.609957 3.307463 4.560805 21 H 5.688105 6.997224 6.997180 6.051492 5.709120 22 O 4.640485 5.688967 5.163301 4.081147 4.311835 23 O 3.861118 5.163399 5.689008 5.325503 4.888811 11 12 13 14 15 11 H 0.000000 12 H 2.501407 0.000000 13 H 1.772947 2.505529 0.000000 14 H 2.882856 4.203691 2.270141 0.000000 15 C 4.659520 5.096778 3.005894 3.005842 0.000000 16 C 4.393499 3.755376 2.795250 3.296316 2.291074 17 C 4.728991 4.566189 3.296301 2.795325 2.291074 18 H 4.083705 5.015841 2.627561 2.627454 1.097080 19 H 4.560715 3.307399 3.121670 4.040322 3.263225 20 H 5.234248 5.048088 4.040308 3.121795 3.263225 21 H 5.709146 6.051586 4.038427 4.038382 1.097859 22 O 4.888857 5.325531 3.427593 2.540425 1.457490 23 O 4.311799 4.081225 2.540386 3.427538 1.457490 16 17 18 19 20 16 C 0.000000 17 C 1.344419 0.000000 18 H 3.011347 3.011346 0.000000 19 H 1.068504 2.244519 3.914896 0.000000 20 H 2.244519 1.068504 3.914895 2.898027 0.000000 21 H 2.985416 2.985416 1.864273 3.892776 3.892777 22 O 2.260938 1.405815 2.083505 3.322690 2.069138 23 O 1.405815 2.260938 2.083505 2.069139 3.322690 21 22 23 21 H 0.000000 22 O 2.083824 0.000000 23 O 2.083824 2.332254 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8342969 0.7625542 0.7247907 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.0894456695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000192 0.000000 -0.000174 Rot= 1.000000 0.000000 0.000096 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.585122880496E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.82D-04 Max=5.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.70D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.89D-08 Max=5.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000205290 -0.000014772 0.000074941 2 6 0.000205307 0.000014729 0.000074936 3 6 0.000130217 -0.000020915 -0.000024081 4 6 0.000027300 0.000006925 -0.000095286 5 6 0.000027334 -0.000006860 -0.000095232 6 6 0.000130196 0.000020908 -0.000024041 7 1 0.000017076 0.000003104 0.000020265 8 1 0.000017078 -0.000003114 0.000020268 9 1 0.000009905 -0.000002109 -0.000001455 10 1 -0.000008986 -0.000002269 -0.000016115 11 1 -0.000008969 0.000002277 -0.000016093 12 1 0.000009900 0.000002109 -0.000001450 13 1 0.000014239 0.000001557 -0.000014170 14 1 0.000014257 -0.000001565 -0.000014182 15 6 -0.000178655 -0.000000027 -0.000036092 16 6 -0.000093915 -0.000000652 0.000068017 17 6 -0.000093916 0.000000697 0.000068063 18 1 -0.000021366 -0.000000004 -0.000007379 19 1 -0.000007295 0.000001486 0.000009925 20 1 -0.000007297 -0.000001482 0.000009935 21 1 -0.000007725 -0.000000001 -0.000006918 22 8 -0.000189990 -0.000004662 0.000003133 23 8 -0.000189987 0.000004639 0.000003013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205307 RMS 0.000064614 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.034324155 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.62604 # 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 2.415950 -0.730867 -0.586038 2 6 0 2.415940 0.730930 -0.585968 3 6 0 1.744381 1.420508 0.348370 4 6 0 0.940873 0.771283 1.434748 5 6 0 0.940879 -0.771435 1.434671 6 6 0 1.744399 -1.420544 0.348232 7 1 0 2.991170 -1.222866 -1.366948 8 1 0 2.991152 1.223011 -1.366832 9 1 0 1.741859 2.509372 0.368562 10 1 0 1.309363 1.137949 2.415399 11 1 0 1.309368 -1.138196 2.415287 12 1 0 1.741892 -2.509410 0.368319 13 1 0 -0.108546 -1.135118 1.351153 14 1 0 -0.108555 1.134966 1.351269 15 6 0 -2.715805 0.000041 0.347783 16 6 0 -1.152970 -0.672199 -1.186740 17 6 0 -1.152939 0.672223 -1.186734 18 1 0 -2.496797 0.000032 1.422783 19 1 0 -0.622904 -1.448992 -1.694058 20 1 0 -0.622836 1.448995 -1.694045 21 1 0 -3.777360 0.000066 0.067814 22 8 0 -2.080333 1.166153 -0.252797 23 8 0 -2.080385 -1.166095 -0.252805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461796 0.000000 3 C 2.439782 1.341453 0.000000 4 C 2.918199 2.502148 1.499112 0.000000 5 C 2.502148 2.918199 2.574933 1.542719 0.000000 6 C 1.341453 2.439782 2.841052 2.574933 1.499112 7 H 1.087549 2.181315 3.388838 4.003730 3.500936 8 H 2.181315 1.087549 2.129638 3.500936 4.003730 9 H 3.444533 2.127996 1.089054 2.190727 3.541448 10 H 3.704812 3.224652 2.131124 1.109912 2.177925 11 H 3.224654 3.704816 3.317883 2.177925 1.109912 12 H 2.127996 3.444533 3.929969 3.541447 2.190727 13 H 3.207679 3.688848 3.312120 2.177759 1.113792 14 H 3.688850 3.207680 2.126198 1.113792 2.177759 15 C 5.266988 5.266963 4.680918 3.891992 3.892023 16 C 3.619595 3.881599 3.889811 3.652399 3.356463 17 C 3.881554 3.619566 3.363174 3.356491 3.652395 18 H 5.357673 5.357637 4.599968 3.523144 3.523198 19 H 3.313313 3.900576 4.243770 4.143000 3.562786 20 H 3.900474 3.313248 3.126658 3.562839 4.142992 21 H 6.270476 6.270451 5.708414 4.972424 4.972453 22 O 4.891451 4.529557 3.880018 3.483018 3.966046 23 O 4.529624 4.891486 4.656261 3.966014 3.483011 6 7 8 9 10 6 C 0.000000 7 H 2.129638 0.000000 8 H 3.388838 2.445877 0.000000 9 H 3.929969 4.301438 2.495405 0.000000 10 H 3.317879 4.765299 4.140159 2.501478 0.000000 11 H 2.131124 4.140161 4.765304 4.204864 2.276145 12 H 1.089054 2.495405 4.301438 5.018782 4.204860 13 H 2.126199 4.123592 4.749352 4.203783 2.882693 14 H 3.312122 4.749355 4.123592 2.505741 1.772815 15 C 4.680970 6.083205 6.083167 5.115461 4.666031 16 C 3.363168 4.184448 4.560483 4.573991 4.723888 17 C 3.889776 4.560425 4.184411 3.764826 4.388074 18 H 4.600048 6.276613 6.276561 5.037298 4.094752 19 H 3.126641 3.635886 4.506449 5.051252 5.226237 20 H 4.243696 4.506315 3.635801 3.312179 4.551667 21 H 5.708466 7.026173 7.026134 6.070325 5.716702 22 O 4.656266 5.715670 5.192713 4.098716 4.313943 23 O 3.880072 5.192804 5.715713 5.338979 4.890636 11 12 13 14 15 11 H 0.000000 12 H 2.501476 0.000000 13 H 1.772814 2.505745 0.000000 14 H 2.882690 4.203786 2.270084 0.000000 15 C 4.666066 5.115548 3.015483 3.015426 0.000000 16 C 4.388035 3.764807 2.783166 3.286052 2.291097 17 C 4.723889 4.573950 3.286047 2.783223 2.291097 18 H 4.094816 5.037428 2.645268 2.645163 1.097082 19 H 4.551591 3.312121 3.104253 4.026836 3.263288 20 H 5.226239 5.051164 4.026830 3.104358 3.263288 21 H 5.716736 6.070413 4.049172 4.049121 1.097853 22 O 4.890681 5.339003 3.428767 2.542028 1.457511 23 O 4.313921 4.098791 2.542004 3.428709 1.457511 16 17 18 19 20 16 C 0.000000 17 C 1.344422 0.000000 18 H 3.011208 3.011208 0.000000 19 H 1.068526 2.244519 3.914823 0.000000 20 H 2.244519 1.068526 3.914823 2.897987 0.000000 21 H 2.985510 2.985511 1.864344 3.892885 3.892886 22 O 2.260927 1.405797 2.083470 3.322697 2.069176 23 O 1.405798 2.260928 2.083470 2.069176 3.322697 21 22 23 21 H 0.000000 22 O 2.083855 0.000000 23 O 2.083855 2.332248 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8406825 0.7571784 0.7189544 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7882985150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\EXERCISE2_EXO_BERNYTS_IRC_reverse_TRIAL1_PM6.chk" B after Tr= 0.000199 0.000000 -0.000168 Rot= 1.000000 0.000000 0.000091 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.585503138914E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.81D-04 Max=5.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.15D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.84D-08 Max=5.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.000177834 -0.000014543 0.000069633 2 6 0.000177863 0.000014506 0.000069633 3 6 0.000116190 -0.000020603 -0.000020469 4 6 0.000027521 0.000006751 -0.000082155 5 6 0.000027549 -0.000006681 -0.000082102 6 6 0.000116163 0.000020600 -0.000020444 7 1 0.000013915 0.000003045 0.000019018 8 1 0.000013915 -0.000003056 0.000019025 9 1 0.000008766 -0.000002079 -0.000001169 10 1 -0.000007807 -0.000002206 -0.000015219 11 1 -0.000007788 0.000002212 -0.000015192 12 1 0.000008761 0.000002078 -0.000001167 13 1 0.000013969 0.000001510 -0.000012090 14 1 0.000013993 -0.000001518 -0.000012103 15 6 -0.000152881 -0.000000025 -0.000028730 16 6 -0.000087858 -0.000000608 0.000053161 17 6 -0.000087858 0.000000646 0.000053205 18 1 -0.000017843 -0.000000005 -0.000005962 19 1 -0.000007031 0.000001186 0.000007724 20 1 -0.000007033 -0.000001183 0.000007733 21 1 -0.000006973 0.000000000 -0.000005337 22 8 -0.000166685 -0.000003799 0.000001557 23 8 -0.000166679 0.000003772 0.000001449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177863 RMS 0.000056630 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 = 0.000000010 at pt 28 Maximum DWI gradient std dev = 0.037926639 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 12.88375 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001376 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005433 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05312 -12.88375 2 -0.05308 -12.62604 3 -0.05304 -12.36832 4 -0.05299 -12.11060 5 -0.05293 -11.85287 6 -0.05287 -11.59515 7 -0.05281 -11.33742 8 -0.05273 -11.07970 9 -0.05266 -10.82200 10 -0.05257 -10.56430 11 -0.05248 -10.30663 12 -0.05238 -10.04896 13 -0.05227 -9.79131 14 -0.05215 -9.53367 15 -0.05201 -9.27604 16 -0.05187 -9.01841 17 -0.05171 -8.76077 18 -0.05152 -8.50313 19 -0.05132 -8.24548 20 -0.05109 -7.98782 21 -0.05083 -7.73015 22 -0.05053 -7.47248 23 -0.05020 -7.21480 24 -0.04983 -6.95713 25 -0.04941 -6.69946 26 -0.04893 -6.44179 27 -0.04839 -6.18412 28 -0.04778 -5.92645 29 -0.04710 -5.66878 30 -0.04633 -5.41111 31 -0.04547 -5.15343 32 -0.04450 -4.89575 33 -0.04341 -4.63807 34 -0.04220 -4.38038 35 -0.04084 -4.12268 36 -0.03933 -3.86498 37 -0.03766 -3.60728 38 -0.03581 -3.34958 39 -0.03376 -3.09188 40 -0.03152 -2.83418 41 -0.02906 -2.57648 42 -0.02639 -2.31878 43 -0.02350 -2.06110 44 -0.02039 -1.80342 45 -0.01709 -1.54575 46 -0.01364 -1.28810 47 -0.01010 -1.03046 48 -0.00662 -0.77283 49 -0.00345 -0.51522 50 -0.00101 -0.25763 51 0.00000 0.00000 -------------------------------------------------------------------------- Total number of points: 50 Total number of gradient calculations: 51 Total number of Hessian calculations: 51 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 2.415950 -0.730867 -0.586038 2 6 0 2.415940 0.730930 -0.585968 3 6 0 1.744381 1.420508 0.348370 4 6 0 0.940873 0.771283 1.434748 5 6 0 0.940879 -0.771435 1.434671 6 6 0 1.744399 -1.420544 0.348232 7 1 0 2.991170 -1.222866 -1.366948 8 1 0 2.991152 1.223011 -1.366832 9 1 0 1.741859 2.509372 0.368562 10 1 0 1.309363 1.137949 2.415399 11 1 0 1.309368 -1.138196 2.415287 12 1 0 1.741892 -2.509410 0.368319 13 1 0 -0.108546 -1.135118 1.351153 14 1 0 -0.108555 1.134966 1.351269 15 6 0 -2.715805 0.000041 0.347783 16 6 0 -1.152970 -0.672199 -1.186740 17 6 0 -1.152939 0.672223 -1.186734 18 1 0 -2.496797 0.000032 1.422783 19 1 0 -0.622904 -1.448992 -1.694058 20 1 0 -0.622836 1.448995 -1.694045 21 1 0 -3.777360 0.000066 0.067814 22 8 0 -2.080333 1.166153 -0.252797 23 8 0 -2.080385 -1.166095 -0.252805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461796 0.000000 3 C 2.439782 1.341453 0.000000 4 C 2.918199 2.502148 1.499112 0.000000 5 C 2.502148 2.918199 2.574933 1.542719 0.000000 6 C 1.341453 2.439782 2.841052 2.574933 1.499112 7 H 1.087549 2.181315 3.388838 4.003730 3.500936 8 H 2.181315 1.087549 2.129638 3.500936 4.003730 9 H 3.444533 2.127996 1.089054 2.190727 3.541448 10 H 3.704812 3.224652 2.131124 1.109912 2.177925 11 H 3.224654 3.704816 3.317883 2.177925 1.109912 12 H 2.127996 3.444533 3.929969 3.541447 2.190727 13 H 3.207679 3.688848 3.312120 2.177759 1.113792 14 H 3.688850 3.207680 2.126198 1.113792 2.177759 15 C 5.266988 5.266963 4.680918 3.891992 3.892023 16 C 3.619595 3.881599 3.889811 3.652399 3.356463 17 C 3.881554 3.619566 3.363174 3.356491 3.652395 18 H 5.357673 5.357637 4.599968 3.523144 3.523198 19 H 3.313313 3.900576 4.243770 4.143000 3.562786 20 H 3.900474 3.313248 3.126658 3.562839 4.142992 21 H 6.270476 6.270451 5.708414 4.972424 4.972453 22 O 4.891451 4.529557 3.880018 3.483018 3.966046 23 O 4.529624 4.891486 4.656261 3.966014 3.483011 6 7 8 9 10 6 C 0.000000 7 H 2.129638 0.000000 8 H 3.388838 2.445877 0.000000 9 H 3.929969 4.301438 2.495405 0.000000 10 H 3.317879 4.765299 4.140159 2.501478 0.000000 11 H 2.131124 4.140161 4.765304 4.204864 2.276145 12 H 1.089054 2.495405 4.301438 5.018782 4.204860 13 H 2.126199 4.123592 4.749352 4.203783 2.882693 14 H 3.312122 4.749355 4.123592 2.505741 1.772815 15 C 4.680970 6.083205 6.083167 5.115461 4.666031 16 C 3.363168 4.184448 4.560483 4.573991 4.723888 17 C 3.889776 4.560425 4.184411 3.764826 4.388074 18 H 4.600048 6.276613 6.276561 5.037298 4.094752 19 H 3.126641 3.635886 4.506449 5.051252 5.226237 20 H 4.243696 4.506315 3.635801 3.312179 4.551667 21 H 5.708466 7.026173 7.026134 6.070325 5.716702 22 O 4.656266 5.715670 5.192713 4.098716 4.313943 23 O 3.880072 5.192804 5.715713 5.338979 4.890636 11 12 13 14 15 11 H 0.000000 12 H 2.501476 0.000000 13 H 1.772814 2.505745 0.000000 14 H 2.882690 4.203786 2.270084 0.000000 15 C 4.666066 5.115548 3.015483 3.015426 0.000000 16 C 4.388035 3.764807 2.783166 3.286052 2.291097 17 C 4.723889 4.573950 3.286047 2.783223 2.291097 18 H 4.094816 5.037428 2.645268 2.645163 1.097082 19 H 4.551591 3.312121 3.104253 4.026836 3.263288 20 H 5.226239 5.051164 4.026830 3.104358 3.263288 21 H 5.716736 6.070413 4.049172 4.049121 1.097853 22 O 4.890681 5.339003 3.428767 2.542028 1.457511 23 O 4.313921 4.098791 2.542004 3.428709 1.457511 16 17 18 19 20 16 C 0.000000 17 C 1.344422 0.000000 18 H 3.011208 3.011208 0.000000 19 H 1.068526 2.244519 3.914823 0.000000 20 H 2.244519 1.068526 3.914823 2.897987 0.000000 21 H 2.985510 2.985511 1.864344 3.892885 3.892886 22 O 2.260927 1.405797 2.083470 3.322697 2.069176 23 O 1.405798 2.260928 2.083470 2.069176 3.322697 21 22 23 21 H 0.000000 22 O 2.083855 0.000000 23 O 2.083855 2.332248 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8406825 0.7571784 0.7189544 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18181 -1.07136 -1.07114 -0.97909 -0.95270 Alpha occ. eigenvalues -- -0.94968 -0.88648 -0.81332 -0.79714 -0.76062 Alpha occ. eigenvalues -- -0.65985 -0.63995 -0.63051 -0.58808 -0.58303 Alpha occ. eigenvalues -- -0.57708 -0.56703 -0.53415 -0.51167 -0.50744 Alpha occ. eigenvalues -- -0.49515 -0.48329 -0.47043 -0.46682 -0.45155 Alpha occ. eigenvalues -- -0.42718 -0.41683 -0.41450 -0.32217 -0.32207 Alpha virt. eigenvalues -- 0.02111 0.02979 0.04893 0.07066 0.07981 Alpha virt. eigenvalues -- 0.09943 0.14826 0.15185 0.15406 0.16893 Alpha virt. eigenvalues -- 0.17170 0.17295 0.17998 0.18276 0.20015 Alpha virt. eigenvalues -- 0.20448 0.20604 0.21052 0.21681 0.22090 Alpha virt. eigenvalues -- 0.22226 0.22973 0.23258 0.23807 0.24084 Alpha virt. eigenvalues -- 0.24225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.177683 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.177685 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.120623 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.261017 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.261018 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.120625 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859817 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859816 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867349 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862477 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862477 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867349 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851394 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851396 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.801858 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.017779 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.017776 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870987 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.808442 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.808441 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.868004 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.402994 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.402994 Mulliken charges: 1 1 C -0.177683 2 C -0.177685 3 C -0.120623 4 C -0.261017 5 C -0.261018 6 C -0.120625 7 H 0.140183 8 H 0.140184 9 H 0.132651 10 H 0.137523 11 H 0.137523 12 H 0.132651 13 H 0.148606 14 H 0.148604 15 C 0.198142 16 C -0.017779 17 C -0.017776 18 H 0.129013 19 H 0.191558 20 H 0.191559 21 H 0.131996 22 O -0.402994 23 O -0.402994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037500 2 C -0.037501 3 C 0.012028 4 C 0.025111 5 C 0.025111 6 C 0.012026 15 C 0.459151 16 C 0.173779 17 C 0.173783 22 O -0.402994 23 O -0.402994 APT charges: 1 1 C -0.177683 2 C -0.177685 3 C -0.120623 4 C -0.261017 5 C -0.261018 6 C -0.120625 7 H 0.140183 8 H 0.140184 9 H 0.132651 10 H 0.137523 11 H 0.137523 12 H 0.132651 13 H 0.148606 14 H 0.148604 15 C 0.198142 16 C -0.017779 17 C -0.017776 18 H 0.129013 19 H 0.191558 20 H 0.191559 21 H 0.131996 22 O -0.402994 23 O -0.402994 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.037500 2 C -0.037501 3 C 0.012028 4 C 0.025111 5 C 0.025111 6 C 0.012026 15 C 0.459151 16 C 0.173779 17 C 0.173783 22 O -0.402994 23 O -0.402994 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2786 Y= 0.0000 Z= 0.3676 Tot= 0.4612 N-N= 3.617882985150D+02 E-N=-6.474847258413D+02 KE=-3.714474356944D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.002 0.001 77.619 -24.842 0.000 50.934 This type of calculation cannot be archived. IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 1 hours 33 minutes 9.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 14:09:08 2017.