Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7052. 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 10-Nov-2016 ****************************************** %chk=H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=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=10,26=1,42=200,44=3,71=1,131=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=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.20082 0.66581 0.40524 H -2.99093 1.26367 0.86653 C -2.20032 -0.66734 0.40513 H -2.98997 -1.26587 0.86633 C -1.10562 -1.46566 -0.24236 C -0.02494 -0.69816 -0.91661 H 0.49521 -1.24609 -1.7069 C -0.02519 0.69844 -0.91628 H 0.49414 1.24684 -1.70684 C -1.10674 1.46505 -0.24209 O -1.1289 -2.67941 -0.21419 O -1.13098 2.67877 -0.21396 C 1.49451 -1.1571 0.51915 C 2.56549 -0.70481 -0.27789 C 2.56483 0.70624 -0.27819 C 1.49323 1.15788 0.51853 H 1.25858 -2.18356 0.74985 H 3.21668 -1.32895 -0.86545 H 3.21547 1.33076 -0.86595 H 1.2571 2.18427 0.74948 C 1.08098 0.00036 1.41321 H 0.03375 -0.00016 1.74448 H 1.68708 0.00097 2.34565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.200824 0.665814 0.405240 2 1 0 -2.990933 1.263665 0.866528 3 6 0 -2.200320 -0.667344 0.405132 4 1 0 -2.989973 -1.265869 0.866327 5 6 0 -1.105616 -1.465664 -0.242358 6 6 0 -0.024942 -0.698160 -0.916613 7 1 0 0.495215 -1.246091 -1.706899 8 6 0 -0.025194 0.698439 -0.916282 9 1 0 0.494143 1.246842 -1.706843 10 6 0 -1.106741 1.465052 -0.242087 11 8 0 -1.128899 -2.679412 -0.214192 12 8 0 -1.130975 2.678765 -0.213963 13 6 0 1.494515 -1.157099 0.519147 14 6 0 2.565494 -0.704814 -0.277887 15 6 0 2.564827 0.706237 -0.278187 16 6 0 1.493235 1.157884 0.518526 17 1 0 1.258576 -2.183560 0.749848 18 1 0 3.216683 -1.328953 -0.865454 19 1 0 3.215466 1.330755 -0.865955 20 1 0 1.257097 2.184271 0.749484 21 6 0 1.080982 0.000357 1.413210 22 1 0 0.033750 -0.000156 1.744479 23 1 0 1.687082 0.000968 2.345650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092925 0.000000 3 C 1.333158 2.136996 0.000000 4 H 2.136997 2.529534 1.092925 0.000000 5 C 2.482350 3.497611 1.501644 2.195427 0.000000 6 C 2.888284 3.978122 2.545629 3.506077 1.487124 7 H 3.922389 5.007457 3.472972 4.332253 2.180769 8 C 2.545751 3.506209 2.888368 3.978205 2.510941 9 H 3.472943 4.332237 3.922331 5.007393 3.472986 10 C 1.501610 2.195396 2.482322 3.497581 2.930716 11 O 3.566967 4.492547 2.362186 2.574727 1.214298 12 O 2.362194 2.574765 3.566963 4.492554 4.144604 13 C 4.122077 5.108817 3.728896 4.499222 2.726863 14 C 5.006303 6.004871 4.814655 5.699756 3.749294 15 C 4.814575 5.699787 5.006024 6.004575 4.265043 16 C 3.728410 4.498895 4.121488 5.108297 3.770408 17 H 4.495012 5.473144 3.792321 4.348091 2.662565 18 H 5.911272 6.946649 5.603217 6.444038 4.369120 19 H 5.603060 6.444019 5.910905 6.946275 5.184649 20 H 3.792286 4.348215 4.494888 5.473091 4.459618 21 C 3.497011 4.298290 3.496997 4.298265 3.109877 22 H 2.688940 3.393634 2.688877 3.393535 2.719079 23 H 4.395796 5.066165 4.395924 5.066371 4.080191 6 7 8 9 10 6 C 0.000000 7 H 1.093318 0.000000 8 C 1.396599 2.162660 0.000000 9 H 2.162625 2.492933 1.093363 0.000000 10 C 2.510928 3.473073 1.487272 2.180815 0.000000 11 O 2.374337 2.630652 3.622288 4.503081 4.144617 12 O 3.622244 4.503093 2.374383 2.630609 1.214281 13 C 2.140276 2.441680 2.795173 3.425596 3.771165 14 C 2.668028 2.573152 3.014686 3.184552 4.265549 15 C 3.014436 3.183724 2.667477 2.573139 3.749335 16 C 2.794528 3.424567 2.139016 2.440976 2.726309 17 H 2.575058 2.738097 3.567909 4.288047 4.459936 18 H 3.302825 2.849787 3.823960 3.841208 5.185272 19 H 3.823520 3.840194 3.302156 2.849515 4.369064 20 H 3.567620 4.287384 2.574246 2.737593 2.662371 21 C 2.671904 3.410548 2.671606 3.410694 3.109899 22 H 2.751739 3.698285 2.751574 3.698458 2.719191 23 H 3.749955 4.404413 3.749474 4.404317 4.079874 11 12 13 14 15 11 O 0.000000 12 O 5.358177 0.000000 13 C 3.120501 4.705794 0.000000 14 C 4.189467 5.011644 1.409546 0.000000 15 C 5.011020 4.189743 2.292014 1.411051 0.000000 16 C 4.705030 3.120272 2.314983 2.292086 1.409626 17 H 2.622075 5.502826 1.078199 2.225076 3.333778 18 H 4.596952 5.948813 2.216420 1.076490 2.216257 19 H 5.948087 4.597148 3.327100 2.216265 1.076487 20 H 5.502460 2.622145 3.357704 3.333798 2.225051 21 C 3.835775 3.835924 1.519889 2.358146 2.358153 22 H 3.516612 3.516916 2.230200 3.316057 3.316100 23 H 4.654780 4.654424 2.171247 2.855290 2.855234 16 17 18 19 20 16 C 0.000000 17 H 3.357651 0.000000 18 H 3.327166 2.678383 0.000000 19 H 2.216473 4.334818 2.659708 0.000000 20 H 1.078227 4.367831 4.334829 2.678310 0.000000 21 C 1.519961 2.289341 3.394200 3.394197 2.289329 22 H 2.230272 2.693834 4.325334 4.325391 2.694126 23 H 2.171270 2.739044 3.797309 3.797196 2.738511 21 22 23 21 C 0.000000 22 H 1.098378 0.000000 23 H 1.112116 1.759237 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1358724 0.9441583 0.6128537 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.6495601642 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.485272031098E-01 A.U. after 17 cycles NFock= 16 Conv=0.87D-08 -V/T= 1.0012 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.58D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.28D-04 Max=6.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.33D-04 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.98D-05 Max=3.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.25D-06 Max=3.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.08D-06 Max=1.25D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=1.87D-07 Max=1.85D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.04D-08 Max=5.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.11D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.84D-09 Max=3.24D-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 -- -1.17854 -1.17772 -1.14760 -1.07606 -0.97691 Alpha occ. eigenvalues -- -0.92815 -0.92759 -0.88869 -0.80574 -0.78190 Alpha occ. eigenvalues -- -0.73768 -0.70104 -0.66025 -0.63175 -0.62403 Alpha occ. eigenvalues -- -0.61736 -0.60449 -0.55874 -0.54741 -0.54295 Alpha occ. eigenvalues -- -0.52787 -0.50977 -0.50767 -0.50259 -0.50008 Alpha occ. eigenvalues -- -0.49337 -0.48006 -0.44444 -0.42023 -0.39502 Alpha occ. eigenvalues -- -0.37774 -0.36213 -0.34968 Alpha virt. eigenvalues -- -0.06057 -0.01215 -0.00564 0.02403 0.04644 Alpha virt. eigenvalues -- 0.07010 0.09078 0.10821 0.11404 0.11866 Alpha virt. eigenvalues -- 0.12969 0.13599 0.14090 0.15173 0.16055 Alpha virt. eigenvalues -- 0.16684 0.17069 0.18144 0.18298 0.19247 Alpha virt. eigenvalues -- 0.19263 0.19983 0.20121 0.20206 0.20589 Alpha virt. eigenvalues -- 0.20947 0.21047 0.21272 0.21316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.240963 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.817190 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.240837 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.817201 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.479040 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.272110 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 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 H 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 0.820457 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.271396 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.820516 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.479112 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.471611 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.471512 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 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 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.049867 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.172100 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.171814 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.050196 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.844802 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841902 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.841934 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.844809 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.322925 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.835782 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.821925 Mulliken charges: 1 1 C -0.240963 2 H 0.182810 3 C -0.240837 4 H 0.182799 5 C 0.520960 6 C -0.272110 7 H 0.179543 8 C -0.271396 9 H 0.179484 10 C 0.520888 11 O -0.471611 12 O -0.471512 13 C -0.049867 14 C -0.172100 15 C -0.171814 16 C -0.050196 17 H 0.155198 18 H 0.158098 19 H 0.158066 20 H 0.155191 21 C -0.322925 22 H 0.164218 23 H 0.178075 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058152 3 C -0.058038 5 C 0.520960 6 C -0.092567 8 C -0.091912 10 C 0.520888 11 O -0.471611 12 O -0.471512 13 C 0.105331 14 C -0.014002 15 C -0.013748 16 C 0.104995 21 C 0.019368 APT charges: 1 1 C -0.240963 2 H 0.182810 3 C -0.240837 4 H 0.182799 5 C 0.520960 6 C -0.272110 7 H 0.179543 8 C -0.271396 9 H 0.179484 10 C 0.520888 11 O -0.471611 12 O -0.471512 13 C -0.049867 14 C -0.172100 15 C -0.171814 16 C -0.050196 17 H 0.155198 18 H 0.158098 19 H 0.158066 20 H 0.155191 21 C -0.322925 22 H 0.164218 23 H 0.178075 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.058152 3 C -0.058038 5 C 0.520960 6 C -0.092567 8 C -0.091912 10 C 0.520888 11 O -0.471611 12 O -0.471512 13 C 0.105331 14 C -0.014002 15 C -0.013748 16 C 0.104995 21 C 0.019368 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8057 Y= 0.0023 Z= 1.0910 Tot= 2.1097 N-N= 4.346495601642D+02 E-N=-7.838250831795D+02 KE=-4.140648768063D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.450 0.005 130.763 -5.947 -0.004 44.235 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 0.000000014 -0.000000569 -0.000001817 2 1 -0.000000173 0.000000411 0.000000973 3 6 -0.000000704 -0.000000507 -0.000001868 4 1 0.000000161 -0.000000085 0.000000649 5 6 -0.000018200 -0.000011093 0.000000038 6 6 0.000022583 0.000026472 0.000013833 7 1 -0.000003255 -0.000000034 -0.000009038 8 6 0.000002241 -0.000017984 -0.000004007 9 1 -0.000001749 -0.000000877 -0.000001803 10 6 -0.000005703 0.000006679 0.000000708 11 8 0.000002344 0.000007223 0.000000469 12 8 0.000002202 -0.000004770 -0.000000005 13 6 -0.000007424 -0.000003323 -0.000022337 14 6 -0.000006338 -0.000041340 -0.000001460 15 6 -0.000012170 0.000041550 0.000003584 16 6 0.000006209 0.000002614 -0.000009874 17 1 0.000010944 -0.000002730 0.000012201 18 1 0.000001443 -0.000000558 0.000003738 19 1 0.000001920 0.000000317 0.000004187 20 1 0.000000698 -0.000002205 0.000000998 21 6 0.000002879 0.000001257 0.000015187 22 1 0.000001834 0.000000201 -0.000002247 23 1 0.000000244 -0.000000647 -0.000002110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041550 RMS 0.000010351 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 0.3107 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 -2.200282 0.665813 0.404582 2 1 0 -2.990541 1.263731 0.865507 3 6 0 -2.199778 -0.667341 0.404475 4 1 0 -2.989579 -1.265935 0.865307 5 6 0 -1.104726 -1.465611 -0.242593 6 6 0 -0.010025 -0.705647 -0.901035 7 1 0 0.485624 -1.242690 -1.715059 8 6 0 -0.010254 0.705941 -0.900682 9 1 0 0.484538 1.243433 -1.715008 10 6 0 -1.105855 1.465003 -0.242317 11 8 0 -1.129590 -2.679861 -0.214260 12 8 0 -1.131667 2.679214 -0.214032 13 6 0 1.475580 -1.154307 0.507189 14 6 0 2.569146 -0.698409 -0.281178 15 6 0 2.568483 0.699833 -0.281480 16 6 0 1.474271 1.155074 0.506544 17 1 0 1.259255 -2.183533 0.748646 18 1 0 3.221549 -1.330745 -0.858987 19 1 0 3.220327 1.332554 -0.859490 20 1 0 1.257807 2.184236 0.748306 21 6 0 1.080758 0.000357 1.414813 22 1 0 0.034700 -0.000158 1.752658 23 1 0 1.692684 0.000980 2.341799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092917 0.000000 3 C 1.333154 2.137030 0.000000 4 H 2.137032 2.529666 1.092917 0.000000 5 C 2.482347 3.497641 1.501689 2.195446 0.000000 6 C 2.895301 3.985298 2.549675 3.508793 1.486426 7 H 3.917825 5.002519 3.469126 4.328495 2.178776 8 C 2.549814 3.508941 2.895402 3.985397 2.519244 9 H 3.469087 4.328468 3.917756 5.002443 3.468816 10 C 1.501651 2.195411 2.482318 3.497610 2.930615 11 O 3.566915 4.492322 2.361858 2.573755 1.214835 12 O 2.361865 2.573793 3.566910 4.492328 4.145011 13 C 4.103088 5.091320 3.708900 4.480888 2.705007 14 C 5.007876 6.006247 4.818062 5.704029 3.753322 15 C 4.817983 5.704060 5.007595 6.005949 4.264168 16 C 3.708385 4.480537 4.102469 5.090772 3.752390 17 H 4.495058 5.473395 3.792387 4.348354 2.662024 18 H 5.914314 6.949479 5.605999 6.446356 4.372047 19 H 5.605839 6.446335 5.913944 6.949101 5.188100 20 H 3.792379 4.348509 4.494954 5.473359 4.459241 21 C 3.496945 4.298061 3.496930 4.298034 3.110048 22 H 2.693691 3.396548 2.693626 3.396446 2.725228 23 H 4.398864 5.070165 4.398993 5.070374 4.081112 6 7 8 9 10 6 C 0.000000 7 H 1.093946 0.000000 8 C 1.411589 2.169394 0.000000 9 H 2.169345 2.486123 1.094002 0.000000 10 C 2.519221 3.468916 1.486593 2.178820 0.000000 11 O 2.371204 2.631876 3.631494 4.499987 4.145028 12 O 3.631438 4.500005 2.371257 2.631827 1.214814 13 C 2.095570 2.434382 2.765923 3.416062 3.753179 14 C 2.652621 2.587146 3.001548 3.189390 4.264680 15 C 3.001320 3.188550 2.652043 2.587147 3.753368 16 C 2.765266 3.414999 2.094236 2.433654 2.704422 17 H 2.552776 2.748369 3.561039 4.291138 4.459548 18 H 3.291745 2.868084 3.820260 3.853621 5.188730 19 H 3.819839 3.852595 3.291048 2.867821 4.371990 20 H 3.560780 4.290485 2.551960 2.747903 2.661865 21 C 2.655447 3.419861 2.655122 3.420013 3.110071 22 H 2.746234 3.711102 2.746054 3.711277 2.725342 23 H 3.730216 4.411555 3.729699 4.411461 4.080789 11 12 13 14 15 11 O 0.000000 12 O 5.359076 0.000000 13 C 3.103984 4.691885 0.000000 14 C 4.196580 5.010875 1.423114 0.000000 15 C 5.010249 4.196856 2.292220 1.398243 0.000000 16 C 4.691096 3.103731 2.309382 2.292304 1.423209 17 H 2.622996 5.503595 1.079076 2.232027 3.330021 18 H 4.600892 5.953673 2.223955 1.076727 2.209809 19 H 5.952947 4.601083 3.331131 2.209818 1.076723 20 H 5.503240 2.623106 3.354316 3.330029 2.231991 21 C 3.837068 3.837217 1.520827 2.362193 2.362203 22 H 3.522094 3.522402 2.226968 3.323772 3.323817 23 H 4.656778 4.656412 2.178903 2.852603 2.852545 16 17 18 19 20 16 C 0.000000 17 H 3.354272 0.000000 18 H 3.331209 2.676254 0.000000 19 H 2.224019 4.335294 2.663299 0.000000 20 H 1.079111 4.367770 4.335293 2.676165 0.000000 21 C 1.520913 2.290200 3.394847 3.394843 2.290176 22 H 2.227044 2.697165 4.329799 4.329857 2.697460 23 H 2.178944 2.738265 3.788925 3.788804 2.737690 21 22 23 21 C 0.000000 22 H 1.099262 0.000000 23 H 1.110747 1.759546 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1380885 0.9472702 0.6135960 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.9031796382 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= -0.000008 0.000000 -0.000035 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=915788. 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) = 0.472237940174E-01 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.28D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.37D-04 Max=6.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.33D-04 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.94D-05 Max=3.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.21D-06 Max=4.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.13D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=2.42D-07 Max=3.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 44 RMS=5.85D-08 Max=6.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=1.52D-08 Max=1.22D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=3.94D-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. 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 0.000325480 0.000011584 -0.000384501 2 1 0.000010513 0.000005510 -0.000043060 3 6 0.000325244 -0.000012137 -0.000384147 4 1 0.000010955 -0.000005202 -0.000043359 5 6 0.000201421 -0.000140430 -0.000139242 6 6 0.009323023 -0.005547865 0.009368146 7 1 -0.000579267 0.000304748 -0.000292588 8 6 0.009312730 0.005565841 0.009362240 9 1 -0.000578416 -0.000306482 -0.000284712 10 6 0.000213021 0.000137244 -0.000136799 11 8 -0.000489715 -0.000196747 -0.000060896 12 8 -0.000490279 0.000198873 -0.000061850 13 6 -0.011992193 0.001425973 -0.007312993 14 6 0.002657895 0.003553008 -0.002250669 15 6 0.002653561 -0.003551621 -0.002246418 16 6 -0.011992866 -0.001438047 -0.007313757 17 1 0.000134413 0.000089686 -0.000000591 18 1 0.000242597 -0.000067474 0.000404903 19 1 0.000242699 0.000067599 0.000405244 20 1 0.000125620 -0.000095603 -0.000010919 21 6 0.000019347 0.000001517 0.001280265 22 1 0.000100358 0.000000139 0.000350377 23 1 0.000223861 -0.000000115 -0.000204675 ------------------------------------------------------------------- Cartesian Forces: Max 0.011992866 RMS 0.003537829 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 = 0.000012360 at pt 46 Maximum DWI gradient std dev = 0.020282751 at pt 30 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31067 NET REACTION COORDINATE UP TO THIS POINT = 0.31067 # 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 -2.199842 0.665815 0.404004 2 1 0 -2.990292 1.263711 0.864783 3 6 0 -2.199341 -0.667343 0.403896 4 1 0 -2.989334 -1.265912 0.864581 5 6 0 -1.104452 -1.465729 -0.242901 6 6 0 0.004842 -0.713978 -0.885791 7 1 0 0.475872 -1.238603 -1.722847 8 6 0 0.004595 0.714288 -0.885448 9 1 0 0.474810 1.239350 -1.722752 10 6 0 -1.105571 1.465120 -0.242624 11 8 0 -1.130200 -2.680234 -0.214311 12 8 0 -1.132277 2.679587 -0.214082 13 6 0 1.456530 -1.151806 0.495309 14 6 0 2.573297 -0.692454 -0.284626 15 6 0 2.572636 0.693881 -0.284922 16 6 0 1.455222 1.152553 0.494667 17 1 0 1.261433 -2.183198 0.748959 18 1 0 3.227079 -1.332794 -0.851748 19 1 0 3.225853 1.334612 -0.852244 20 1 0 1.259871 2.183880 0.748507 21 6 0 1.080854 0.000359 1.416734 22 1 0 0.035767 -0.000151 1.759699 23 1 0 1.697402 0.000973 2.338560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092981 0.000000 3 C 1.333158 2.137052 0.000000 4 H 2.137053 2.529623 1.092980 0.000000 5 C 2.482307 3.497599 1.501515 2.195273 0.000000 6 C 2.903108 3.993318 2.554191 3.511912 1.486261 7 H 3.912768 4.997169 3.464988 4.324718 2.176982 8 C 2.554326 3.512054 2.903213 3.993420 2.528898 9 H 3.464939 4.324681 3.912697 4.997092 3.464315 10 C 1.501481 2.195242 2.482281 3.497571 2.930850 11 O 3.566860 4.492114 2.361561 2.573071 1.215114 12 O 2.361568 2.573106 3.566856 4.492120 4.145510 13 C 4.084255 5.073999 3.688963 4.462633 2.683679 14 C 5.010186 6.008432 4.822112 5.708975 3.758395 15 C 4.822028 5.709001 5.009906 6.008132 4.264582 16 C 3.688445 4.462279 4.083637 5.073449 3.735149 17 H 4.496253 5.474647 3.793921 4.350150 2.663824 18 H 5.918008 6.952986 5.609411 6.449345 4.376131 19 H 5.609244 6.449316 5.917638 6.952609 5.192760 20 H 3.793787 4.350186 4.496039 5.474512 4.460107 21 C 3.497345 4.298249 3.497334 4.298226 3.111168 22 H 2.698031 3.399303 2.697972 3.399210 2.731012 23 H 4.401480 5.073559 4.401610 5.073766 4.082345 6 7 8 9 10 6 C 0.000000 7 H 1.094424 0.000000 8 C 1.428265 2.176492 0.000000 9 H 2.176434 2.477953 1.094473 0.000000 10 C 2.528864 3.464411 1.486419 2.177007 0.000000 11 O 2.367567 2.633145 3.641561 4.496064 4.145524 12 O 3.641499 4.496079 2.367617 2.633077 1.215095 13 C 2.050982 2.426817 2.738049 3.406053 3.735935 14 C 2.637958 2.601144 2.989673 3.194326 4.265087 15 C 2.989427 3.193515 2.637401 2.601108 3.758431 16 C 2.737371 3.405014 2.049662 2.426044 2.683087 17 H 2.531805 2.760288 3.556171 4.294411 4.460512 18 H 3.281295 2.887356 3.817864 3.866465 5.193381 19 H 3.817428 3.865460 3.280612 2.887057 4.376061 20 H 3.555784 4.293673 2.530855 2.759634 2.663507 21 C 2.640019 3.428994 2.639711 3.429105 3.111181 22 H 2.740278 3.722308 2.740109 3.722444 2.731112 23 H 3.711112 4.418564 3.710612 4.418434 4.082020 11 12 13 14 15 11 O 0.000000 12 O 5.359821 0.000000 13 C 3.087204 4.678112 0.000000 14 C 4.203821 5.010680 1.437523 0.000000 15 C 5.010053 4.204096 2.293690 1.386335 0.000000 16 C 4.677319 3.086957 2.304360 2.293783 1.437621 17 H 2.625803 5.504904 1.079894 2.238662 3.326522 18 H 4.605193 5.959010 2.232076 1.076612 2.203859 19 H 5.958284 4.605378 3.335968 2.203864 1.076607 20 H 5.504458 2.625771 3.351057 3.326522 2.238621 21 C 3.838574 3.838720 1.522380 2.366855 2.366858 22 H 3.526902 3.527199 2.223411 3.331307 3.331345 23 H 4.658471 4.658114 2.187348 2.851164 2.851107 16 17 18 19 20 16 C 0.000000 17 H 3.351038 0.000000 18 H 3.336055 2.673801 0.000000 19 H 2.232140 4.335642 2.667406 0.000000 20 H 1.079922 4.367078 4.335633 2.673714 0.000000 21 C 1.522468 2.290514 3.395524 3.395513 2.290488 22 H 2.223485 2.699915 4.333596 4.333646 2.700172 23 H 2.187402 2.736330 3.781125 3.781003 2.735833 21 22 23 21 C 0.000000 22 H 1.099924 0.000000 23 H 1.109006 1.759576 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1400495 0.9500556 0.6141840 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.1228371473 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000021 0.000000 0.000019 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=915788. 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) = 0.432495071781E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.48D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.26D-03 Max=2.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.31D-04 Max=6.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.68D-05 Max=3.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.96D-06 Max=4.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.09D-06 Max=1.31D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.45D-07 Max=3.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 44 RMS=5.32D-08 Max=5.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.33D-08 Max=1.10D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.25D-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 0.000544791 -0.000010305 -0.000795339 2 1 0.000025017 0.000002731 -0.000066689 3 6 0.000543887 0.000010977 -0.000795332 4 1 0.000024944 -0.000002651 -0.000066735 5 6 0.000296523 -0.000369481 -0.000166653 6 6 0.018558761 -0.009844637 0.018809092 7 1 -0.001001447 0.000524909 -0.000587034 8 6 0.018560863 0.009858596 0.018817953 9 1 -0.001001543 -0.000525463 -0.000586706 10 6 0.000297350 0.000370347 -0.000165444 11 8 -0.001072772 -0.000488600 -0.000139821 12 8 -0.001072690 0.000487929 -0.000139699 13 6 -0.023044264 0.003150014 -0.015120920 14 6 0.004676126 0.006032825 -0.003994652 15 6 0.004679294 -0.006029203 -0.003993236 16 6 -0.023056351 -0.003171786 -0.015133040 17 1 0.000207618 0.000173854 -0.000052652 18 1 0.000550746 -0.000186959 0.000827321 19 1 0.000550162 0.000187968 0.000827276 20 1 0.000207678 -0.000173348 -0.000052576 21 6 -0.000153070 0.000001523 0.002230515 22 1 0.000163395 0.000000251 0.000760357 23 1 0.000514985 0.000000508 -0.000415989 ------------------------------------------------------------------- Cartesian Forces: Max 0.023056351 RMS 0.006911757 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 = 0.000015089 at pt 13 Maximum DWI gradient std dev = 0.012321076 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31057 NET REACTION COORDINATE UP TO THIS POINT = 0.62123 # 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 -2.199429 0.665803 0.403329 2 1 0 -2.990036 1.263658 0.864170 3 6 0 -2.198928 -0.667331 0.403221 4 1 0 -2.989078 -1.265858 0.863968 5 6 0 -1.104239 -1.466025 -0.242964 6 6 0 0.020032 -0.721869 -0.870240 7 1 0 0.467008 -1.234045 -1.729099 8 6 0 0.019785 0.722189 -0.869891 9 1 0 0.465941 1.234784 -1.728999 10 6 0 -1.105358 1.465417 -0.242686 11 8 0 -1.130887 -2.680565 -0.214418 12 8 0 -1.132963 2.679917 -0.214189 13 6 0 1.437792 -1.149179 0.482770 14 6 0 2.577023 -0.687606 -0.287803 15 6 0 2.576364 0.689036 -0.288098 16 6 0 1.436476 1.149910 0.482120 17 1 0 1.263135 -2.182154 0.748496 18 1 0 3.232957 -1.335017 -0.843687 19 1 0 3.231726 1.336846 -0.844184 20 1 0 1.261582 2.182832 0.748048 21 6 0 1.080694 0.000361 1.418416 22 1 0 0.037129 -0.000148 1.767251 23 1 0 1.702721 0.000979 2.334416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093098 0.000000 3 C 1.333134 2.137064 0.000000 4 H 2.137066 2.529516 1.093097 0.000000 5 C 2.482303 3.497591 1.501269 2.194990 0.000000 6 C 2.910947 4.001374 2.558995 3.515415 1.487020 7 H 3.907244 4.991464 3.460515 4.320827 2.175139 8 C 2.559136 3.515561 2.911059 4.001481 2.538651 9 H 3.460457 4.320779 3.907164 4.991378 3.459500 10 C 1.501236 2.194959 2.482278 3.497563 2.931443 11 O 3.566731 4.491846 2.361207 2.572390 1.215167 12 O 2.361214 2.572425 3.566728 4.491851 4.146142 13 C 4.065691 5.056965 3.669364 4.444784 2.662518 14 C 5.012371 6.010541 4.825725 5.713356 3.762929 15 C 4.825641 5.713380 5.012092 6.010243 4.265345 16 C 3.668838 4.444424 4.065064 5.056409 3.718077 17 H 4.496594 5.475076 3.794705 4.351351 2.664638 18 H 5.921921 6.956689 5.613017 6.452488 4.380560 19 H 5.612845 6.452452 5.921549 6.956310 5.197898 20 H 3.794576 4.351393 4.496383 5.474944 4.460199 21 C 3.497488 4.298133 3.497478 4.298113 3.111978 22 H 2.702955 3.402424 2.702898 3.402333 2.737240 23 H 4.404301 5.077199 4.404431 5.077408 4.083383 6 7 8 9 10 6 C 0.000000 7 H 1.095332 0.000000 8 C 1.444058 2.182911 0.000000 9 H 2.182841 2.468830 1.095389 0.000000 10 C 2.538611 3.459603 1.487185 2.175155 0.000000 11 O 2.364573 2.634378 3.651359 4.491523 4.146157 12 O 3.651293 4.491543 2.364629 2.634303 1.215148 13 C 2.005810 2.417021 2.709696 3.394068 3.718872 14 C 2.622710 2.613062 2.977551 3.198327 4.265849 15 C 2.977310 3.197516 2.622152 2.613029 3.762965 16 C 2.709011 3.393022 2.004468 2.416234 2.661918 17 H 2.509591 2.769695 3.549691 4.295227 4.460603 18 H 3.271016 2.905964 3.815398 3.878664 5.198520 19 H 3.814966 3.877656 3.270325 2.905663 4.380482 20 H 3.549308 4.294491 2.508638 2.769044 2.664328 21 C 2.623845 3.436163 2.623530 3.436269 3.111989 22 H 2.734507 3.732527 2.734335 3.732654 2.737335 23 H 3.691039 4.423169 3.690529 4.423036 4.083055 11 12 13 14 15 11 O 0.000000 12 O 5.360482 0.000000 13 C 3.070720 4.664387 0.000000 14 C 4.210209 5.010950 1.450751 0.000000 15 C 5.010324 4.210484 2.295565 1.376642 0.000000 16 C 4.663588 3.070470 2.299089 2.295668 1.450857 17 H 2.628109 5.505251 1.080812 2.243634 3.323075 18 H 4.609730 5.964664 2.239786 1.076289 2.199223 19 H 5.963940 4.609907 3.340557 2.199227 1.076284 20 H 5.504805 2.628087 3.347195 3.323068 2.243586 21 C 3.839869 3.840013 1.524596 2.371387 2.371390 22 H 3.532125 3.532417 2.220815 3.338698 3.338735 23 H 4.660103 4.659743 2.195824 2.848611 2.848553 16 17 18 19 20 16 C 0.000000 17 H 3.347186 0.000000 18 H 3.340654 2.670747 0.000000 19 H 2.239855 4.335359 2.671863 0.000000 20 H 1.080849 4.364986 4.335343 2.670648 0.000000 21 C 1.524694 2.290294 3.395965 3.395951 2.290260 22 H 2.220893 2.702240 4.337302 4.337349 2.702492 23 H 2.195890 2.733944 3.771849 3.771723 2.733432 21 22 23 21 C 0.000000 22 H 1.100325 0.000000 23 H 1.107237 1.759510 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1420996 0.9529173 0.6147490 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.3626175186 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000047 0.000000 0.000049 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.370462483111E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=8.90D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.25D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.15D-04 Max=5.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.16D-04 Max=9.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.33D-05 Max=2.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.52D-06 Max=4.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.64D-07 Max=1.39D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.02D-07 Max=2.19D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=4.06D-08 Max=4.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=9.76D-09 Max=9.92D-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 0.000672544 -0.000042304 -0.001240295 2 1 0.000037262 -0.000006806 -0.000076112 3 6 0.000671888 0.000043002 -0.001239996 4 1 0.000037208 0.000006870 -0.000076128 5 6 0.000346870 -0.000690473 0.000154548 6 6 0.025668231 -0.012507868 0.026148833 7 1 -0.001208811 0.000730672 -0.000640562 8 6 0.025667528 0.012525253 0.026158395 9 1 -0.001209407 -0.000731958 -0.000639379 10 6 0.000348086 0.000690880 0.000154869 11 8 -0.001641939 -0.000663842 -0.000321870 12 8 -0.001642052 0.000662434 -0.000321866 13 6 -0.030787463 0.004534691 -0.021579560 14 6 0.005647514 0.006734092 -0.004980741 15 6 0.005650746 -0.006728800 -0.004980383 16 6 -0.030796675 -0.004559968 -0.021590395 17 1 0.000213127 0.000266763 -0.000145766 18 1 0.000818811 -0.000302128 0.001218584 19 1 0.000817854 0.000303651 0.001218246 20 1 0.000215056 -0.000267838 -0.000144775 21 6 -0.000566610 0.000002356 0.002497084 22 1 0.000238844 0.000000437 0.001109345 23 1 0.000801388 0.000000883 -0.000682077 ------------------------------------------------------------------- Cartesian Forces: Max 0.030796675 RMS 0.009404616 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 = 0.000017573 at pt 28 Maximum DWI gradient std dev = 0.006940407 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31057 NET REACTION COORDINATE UP TO THIS POINT = 0.93181 # 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 -2.199044 0.665775 0.402528 2 1 0 -2.989758 1.263555 0.863645 3 6 0 -2.198543 -0.667302 0.402420 4 1 0 -2.988801 -1.265755 0.863444 5 6 0 -1.104013 -1.466467 -0.242737 6 6 0 0.035514 -0.729161 -0.854325 7 1 0 0.459186 -1.229059 -1.733613 8 6 0 0.035264 0.729491 -0.853972 9 1 0 0.458116 1.229790 -1.733505 10 6 0 -1.105130 1.465859 -0.242459 11 8 0 -1.131672 -2.680870 -0.214602 12 8 0 -1.133748 2.680221 -0.214374 13 6 0 1.419454 -1.146397 0.469557 14 6 0 2.580220 -0.683811 -0.290672 15 6 0 2.579564 0.685244 -0.290968 16 6 0 1.418136 1.147114 0.468903 17 1 0 1.264295 -2.180487 0.747236 18 1 0 3.239153 -1.337434 -0.834756 19 1 0 3.237914 1.339275 -0.835257 20 1 0 1.262757 2.181158 0.746796 21 6 0 1.080255 0.000362 1.419707 22 1 0 0.038828 -0.000145 1.775437 23 1 0 1.708869 0.000985 2.329110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093252 0.000000 3 C 1.333077 2.137045 0.000000 4 H 2.137047 2.529311 1.093251 0.000000 5 C 2.482320 3.497591 1.500963 2.194618 0.000000 6 C 2.918694 4.009316 2.564029 3.519254 1.488684 7 H 3.901241 4.985388 3.455681 4.316789 2.173169 8 C 2.564174 3.519402 2.918810 4.009426 2.548292 9 H 3.455611 4.316731 3.901150 4.985291 3.454336 10 C 1.500930 2.194588 2.482297 3.497564 2.932326 11 O 3.566534 4.491502 2.360802 2.571704 1.215044 12 O 2.360809 2.571739 3.566530 4.491508 4.146892 13 C 4.047467 5.040271 3.650198 4.427427 2.641532 14 C 5.014307 6.012433 4.828792 5.717049 3.766752 15 C 4.828706 5.717072 5.014027 6.012134 4.266254 16 C 3.649669 4.427065 4.046837 5.039712 3.701144 17 H 4.496081 5.474664 3.794717 4.351904 2.664348 18 H 5.926019 6.960535 5.616781 6.455729 4.385228 19 H 5.616603 6.455687 5.925644 6.960154 5.203421 20 H 3.794598 4.351957 4.495878 5.474538 4.459366 21 C 3.497317 4.297658 3.497308 4.297639 3.112288 22 H 2.708579 3.405971 2.708524 3.405883 2.743941 23 H 4.407431 5.081217 4.407563 5.081429 4.084130 6 7 8 9 10 6 C 0.000000 7 H 1.096605 0.000000 8 C 1.458653 2.188469 0.000000 9 H 2.188388 2.458849 1.096668 0.000000 10 C 2.548247 3.454447 1.488853 2.173174 0.000000 11 O 2.362358 2.635523 3.660751 4.486397 4.146907 12 O 3.660683 4.486424 2.362419 2.635440 1.215024 13 C 1.960112 2.404767 2.680796 3.379929 3.701942 14 C 2.606778 2.622625 2.965052 3.201088 4.266757 15 C 2.964811 3.200278 2.606222 2.622591 3.766786 16 C 2.680109 3.378884 1.958760 2.403970 2.640929 17 H 2.486211 2.776333 3.541519 4.293482 4.459766 18 H 3.260933 2.923680 3.812802 3.890059 5.204043 19 H 3.812369 3.889050 3.260238 2.923374 4.385141 20 H 3.541140 4.292754 2.485263 2.775688 2.664051 21 C 2.606705 3.441022 2.606387 3.441119 3.112296 22 H 2.728942 3.741706 2.728768 3.741820 2.744032 23 H 3.669809 4.424979 3.669290 4.424838 4.083800 11 12 13 14 15 11 O 0.000000 12 O 5.361092 0.000000 13 C 3.054657 4.650765 0.000000 14 C 4.215706 5.011596 1.462639 0.000000 15 C 5.010971 4.215980 2.297643 1.369055 0.000000 16 C 4.649964 3.054407 2.293512 2.297755 1.462751 17 H 2.629862 5.504706 1.081906 2.246987 3.319670 18 H 4.614491 5.970653 2.247005 1.075845 2.195904 19 H 5.969930 4.614658 3.344832 2.195907 1.075840 20 H 5.504261 2.629858 3.342759 3.319653 2.246929 21 C 3.840911 3.841052 1.527383 2.375582 2.375584 22 H 3.537883 3.538170 2.219312 3.345875 3.345911 23 H 4.661706 4.661341 2.204129 2.844549 2.844491 16 17 18 19 20 16 C 0.000000 17 H 3.342763 0.000000 18 H 3.344938 2.667115 0.000000 19 H 2.247076 4.334533 2.676709 0.000000 20 H 1.081949 4.361645 4.334506 2.667003 0.000000 21 C 1.527492 2.289583 3.396049 3.396033 2.289538 22 H 2.219397 2.704230 4.340913 4.340958 2.704475 23 H 2.204203 2.731079 3.760743 3.760614 2.730547 21 22 23 21 C 0.000000 22 H 1.100506 0.000000 23 H 1.105518 1.759430 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1442868 0.9558911 0.6153044 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.6287399666 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000076 0.000000 0.000082 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.293199178392E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.05D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.24D-03 Max=2.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.96D-04 Max=4.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.06D-04 Max=8.58D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.01D-06 Max=3.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.12D-07 Max=1.07D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.58D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 28 RMS=3.21D-08 Max=4.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.67D-09 Max=7.19D-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 0.000726513 -0.000076925 -0.001698447 2 1 0.000047218 -0.000018904 -0.000079653 3 6 0.000725912 0.000077427 -0.001697961 4 1 0.000047154 0.000018968 -0.000079623 5 6 0.000502166 -0.001005604 0.000750834 6 6 0.030353488 -0.013553560 0.031198964 7 1 -0.001218671 0.000897050 -0.000489278 8 6 0.030342185 0.013570511 0.031202207 9 1 -0.001219024 -0.000898370 -0.000487778 10 6 0.000504526 0.001005117 0.000750002 11 8 -0.002184617 -0.000751567 -0.000596544 12 8 -0.002184800 0.000749616 -0.000596636 13 6 -0.035148450 0.005526190 -0.026306051 14 6 0.005643616 0.006204618 -0.005271381 15 6 0.005645866 -0.006198116 -0.005271923 16 6 -0.035145802 -0.005552107 -0.026307737 17 1 0.000151014 0.000374632 -0.000291215 18 1 0.001010260 -0.000390983 0.001551397 19 1 0.001009019 0.000392916 0.001550748 20 1 0.000153623 -0.000375791 -0.000289797 21 6 -0.001160182 0.000003128 0.002053799 22 1 0.000325000 0.000000705 0.001393336 23 1 0.001073988 0.000001052 -0.000987264 ------------------------------------------------------------------- Cartesian Forces: Max 0.035148450 RMS 0.010976569 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 = 0.000015337 at pt 45 Maximum DWI gradient std dev = 0.004646770 at pt 35 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31058 NET REACTION COORDINATE UP TO THIS POINT = 1.24238 # 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 -2.198684 0.665731 0.401585 2 1 0 -2.989463 1.263400 0.863155 3 6 0 -2.198183 -0.667258 0.401478 4 1 0 -2.988507 -1.265599 0.862954 5 6 0 -1.103705 -1.467015 -0.242194 6 6 0 0.051178 -0.735887 -0.838067 7 1 0 0.452511 -1.223708 -1.736324 8 6 0 0.050919 0.736225 -0.837715 9 1 0 0.451439 1.224432 -1.736207 10 6 0 -1.104820 1.466406 -0.241917 11 8 0 -1.132571 -2.681162 -0.214882 12 8 0 -1.134647 2.680512 -0.214654 13 6 0 1.401560 -1.143503 0.455781 14 6 0 2.582900 -0.680882 -0.293256 15 6 0 2.582244 0.682319 -0.293552 16 6 0 1.400247 1.144208 0.455129 17 1 0 1.264863 -2.178304 0.745149 18 1 0 3.245591 -1.340021 -0.824963 19 1 0 3.244344 1.341874 -0.825468 20 1 0 1.263341 2.178969 0.744719 21 6 0 1.079546 0.000364 1.420512 22 1 0 0.040896 -0.000140 1.784256 23 1 0 1.715918 0.000991 2.322512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093429 0.000000 3 C 1.332990 2.136986 0.000000 4 H 2.136988 2.528999 1.093427 0.000000 5 C 2.482345 3.497577 1.500602 2.194174 0.000000 6 C 2.926286 4.017064 2.569204 3.523315 1.491096 7 H 3.894800 4.978974 3.450509 4.312610 2.171043 8 C 2.569348 3.523464 2.926401 4.017174 2.557746 9 H 3.450428 4.312541 3.894700 4.978867 3.448831 10 C 1.500571 2.194145 2.482323 3.497552 2.933422 11 O 3.566275 4.491077 2.360346 2.571000 1.214797 12 O 2.360353 2.571035 3.566272 4.491083 4.147734 13 C 4.029643 5.023965 3.631516 4.410599 2.620721 14 C 5.015946 6.014046 4.831314 5.720078 3.769836 15 C 4.831228 5.720101 5.015667 6.013748 4.267141 16 C 3.630993 4.410243 4.029018 5.023410 3.684361 17 H 4.494744 5.473440 3.793950 4.351788 2.662873 18 H 5.930227 6.964441 5.620627 6.458992 4.390002 19 H 5.620443 6.458944 5.929849 6.964059 5.209183 20 H 3.793843 4.351855 4.494550 5.473321 4.457589 21 C 3.496815 4.296829 3.496806 4.296811 3.111972 22 H 2.714936 3.409990 2.714884 3.409907 2.751061 23 H 4.410890 5.085667 4.411022 5.085880 4.084487 6 7 8 9 10 6 C 0.000000 7 H 1.098136 0.000000 8 C 1.472112 2.193197 0.000000 9 H 2.193106 2.448141 1.098203 0.000000 10 C 2.557699 3.448949 1.491266 2.171036 0.000000 11 O 2.360871 2.636559 3.669755 4.480757 4.147749 12 O 3.669688 4.480791 2.360938 2.636468 1.214778 13 C 1.914086 2.390073 2.651554 3.363727 3.685153 14 C 2.590263 2.629764 2.952212 3.202414 4.267642 15 C 2.951966 3.201608 2.589715 2.629728 3.769868 16 C 2.650868 3.362691 1.912742 2.389273 2.620124 17 H 2.461741 2.780085 3.531798 4.289219 4.457983 18 H 3.251065 2.940306 3.810104 3.900522 5.209804 19 H 3.809666 3.899513 3.250373 2.939992 4.389905 20 H 3.531421 4.288500 2.460808 2.779446 2.662590 21 C 2.588587 3.443419 2.588272 3.443506 3.111978 22 H 2.723602 3.749804 2.723429 3.749905 2.751146 23 H 3.647411 4.423826 3.646893 4.423677 4.084153 11 12 13 14 15 11 O 0.000000 12 O 5.361674 0.000000 13 C 3.039079 4.637340 0.000000 14 C 4.220425 5.012516 1.473309 0.000000 15 C 5.011891 4.220697 2.299814 1.363202 0.000000 16 C 4.636543 3.038837 2.287712 2.299935 1.473425 17 H 2.631010 5.503359 1.083158 2.248951 3.316257 18 H 4.619433 5.976927 2.253747 1.075330 2.193693 19 H 5.976204 4.619590 3.348814 2.193696 1.075325 20 H 5.502917 2.631025 3.337875 3.316230 2.248882 21 C 3.841686 3.841824 1.530631 2.379322 2.379324 22 H 3.544215 3.544494 2.218904 3.352798 3.352833 23 H 4.663283 4.662914 2.212098 2.838812 2.838754 16 17 18 19 20 16 C 0.000000 17 H 3.337892 0.000000 18 H 3.348929 2.662940 0.000000 19 H 2.253818 4.333224 2.681896 0.000000 20 H 1.083207 4.357273 4.333187 2.662815 0.000000 21 C 1.530749 2.288460 3.395665 3.395648 2.288405 22 H 2.218997 2.705964 4.344350 4.344392 2.706201 23 H 2.212174 2.727793 3.747641 3.747510 2.727242 21 22 23 21 C 0.000000 22 H 1.100502 0.000000 23 H 1.103891 1.759381 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1466190 0.9589784 0.6158532 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.9226721204 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000106 0.000000 0.000113 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=915788. 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) = 0.206964761147E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.06D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.23D-03 Max=2.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.79D-04 Max=3.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.83D-05 Max=7.38D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.56D-06 Max=3.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.67D-07 Max=7.74D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.28D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.56D-08 Max=3.84D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.29D-09 Max=5.65D-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 0.000735934 -0.000109033 -0.002140577 2 1 0.000053138 -0.000031009 -0.000086289 3 6 0.000735222 0.000109235 -0.002140142 4 1 0.000053042 0.000031077 -0.000086226 5 6 0.000778095 -0.001250057 0.001490798 6 6 0.032904247 -0.013509439 0.034287570 7 1 -0.001097694 0.001012764 -0.000231444 8 6 0.032876846 0.013522614 0.034278255 9 1 -0.001097762 -0.001014017 -0.000229923 10 6 0.000781599 0.001248567 0.001488425 11 8 -0.002684719 -0.000797909 -0.000932255 12 8 -0.002684708 0.000795335 -0.000932347 13 6 -0.036900136 0.006115421 -0.029345025 14 6 0.005052701 0.005175923 -0.005124801 15 6 0.005054275 -0.005168489 -0.005125981 16 6 -0.036878998 -0.006138070 -0.029330647 17 1 0.000054833 0.000466883 -0.000453345 18 1 0.001128341 -0.000451022 0.001818915 19 1 0.001126926 0.000453244 0.001817955 20 1 0.000057725 -0.000467787 -0.000451738 21 6 -0.001779480 0.000003759 0.001120629 22 1 0.000415042 0.000001053 0.001606463 23 1 0.001315530 0.000000957 -0.001298269 ------------------------------------------------------------------- Cartesian Forces: Max 0.036900136 RMS 0.011805758 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 = 0.000012318 at pt 45 Maximum DWI gradient std dev = 0.003239628 at pt 35 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31058 NET REACTION COORDINATE UP TO THIS POINT = 1.55297 # 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 -2.198341 0.665675 0.400484 2 1 0 -2.989165 1.263190 0.862628 3 6 0 -2.197840 -0.667202 0.400377 4 1 0 -2.988209 -1.265390 0.862427 5 6 0 -1.103260 -1.467639 -0.241311 6 6 0 0.066915 -0.742114 -0.821482 7 1 0 0.447007 -1.218051 -1.737287 8 6 0 0.066639 0.742456 -0.821139 9 1 0 0.445935 1.218768 -1.737162 10 6 0 -1.104374 1.467030 -0.241036 11 8 0 -1.133598 -2.681451 -0.215275 12 8 0 -1.135674 2.680800 -0.215046 13 6 0 1.384125 -1.140553 0.441552 14 6 0 2.585098 -0.678629 -0.295589 15 6 0 2.584443 0.680070 -0.295885 16 6 0 1.382827 1.141248 0.440912 17 1 0 1.264856 -2.175734 0.742255 18 1 0 3.252219 -1.342749 -0.814280 19 1 0 3.250964 1.344615 -0.814792 20 1 0 1.263351 2.176396 0.741834 21 6 0 1.078591 0.000366 1.420768 22 1 0 0.043372 -0.000133 1.793681 23 1 0 1.723902 0.000995 2.314527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093620 0.000000 3 C 1.332877 2.136887 0.000000 4 H 2.136889 2.528580 1.093618 0.000000 5 C 2.482364 3.497535 1.500190 2.193668 0.000000 6 C 2.933676 4.024562 2.574426 3.527485 1.494087 7 H 3.887975 4.972262 3.445034 4.308302 2.168771 8 C 2.574566 3.527630 2.933787 4.024666 2.566980 9 H 3.444944 4.308224 3.887866 4.972147 3.443016 10 C 1.500160 2.193641 2.482343 3.497511 2.934669 11 O 3.565962 4.490568 2.359838 2.570264 1.214470 12 O 2.359845 2.570297 3.565959 4.490573 4.148649 13 C 4.012257 5.008088 3.613341 4.394317 2.600071 14 C 5.017266 6.015359 4.833322 5.722504 3.772197 15 C 4.833235 5.722525 5.016987 6.015061 4.267879 16 C 3.612833 4.393976 4.011647 5.007548 3.667745 17 H 4.492677 5.471507 3.792468 4.351061 2.660221 18 H 5.934478 6.968344 5.624492 6.462220 4.394780 19 H 5.624303 6.462165 5.934098 6.967960 5.215067 20 H 3.792375 4.351141 4.492493 5.471398 4.454932 21 C 3.495982 4.295682 3.495976 4.295666 3.110951 22 H 2.722053 3.414546 2.722005 3.414468 2.758539 23 H 4.414674 5.090594 4.414807 5.090807 4.084366 6 7 8 9 10 6 C 0.000000 7 H 1.099856 0.000000 8 C 1.484571 2.197179 0.000000 9 H 2.197085 2.436818 1.099926 0.000000 10 C 2.566935 3.443139 1.494255 2.168752 0.000000 11 O 2.360031 2.637494 3.678421 4.474681 4.148664 12 O 3.678359 4.474722 2.360102 2.637397 1.214452 13 C 1.867900 2.373085 2.622190 3.345653 3.668520 14 C 2.573294 2.634559 2.939103 3.202229 4.268376 15 C 2.938845 3.201426 2.572765 2.634520 3.772226 16 C 2.621510 3.344637 1.866589 2.372295 2.599491 17 H 2.436309 2.781036 3.520761 4.282614 4.455316 18 H 3.241447 2.955792 3.807368 3.910027 5.215685 19 H 3.806921 3.909018 3.240766 2.955469 4.394673 20 H 3.520386 4.281907 2.435403 2.780404 2.659954 21 C 2.569523 3.443363 2.569219 3.443440 3.110953 22 H 2.718487 3.756858 2.718320 3.756944 2.758616 23 H 3.623862 4.419698 3.623353 4.419543 4.084031 11 12 13 14 15 11 O 0.000000 12 O 5.362251 0.000000 13 C 3.024023 4.624203 0.000000 14 C 4.224506 5.013621 1.482933 0.000000 15 C 5.012998 4.224776 2.302009 1.358699 0.000000 16 C 4.623419 3.023797 2.281802 2.302139 1.483050 17 H 2.631576 5.501354 1.084549 2.249775 3.312803 18 H 4.624535 5.983447 2.260039 1.074777 2.192362 19 H 5.982726 4.624682 3.352544 2.192365 1.074772 20 H 5.500918 2.631609 3.332703 3.312768 2.249698 21 C 3.842207 3.842341 1.534246 2.382537 2.382538 22 H 3.551145 3.551413 2.219556 3.359432 3.359465 23 H 4.664839 4.664469 2.219599 2.831300 2.831242 16 17 18 19 20 16 C 0.000000 17 H 3.332731 0.000000 18 H 3.352667 2.658248 0.000000 19 H 2.260108 4.331498 2.687364 0.000000 20 H 1.084601 4.352131 4.331452 2.658111 0.000000 21 C 1.534370 2.287026 3.394711 3.394693 2.286962 22 H 2.219657 2.707538 4.347503 4.347543 2.707768 23 H 2.219672 2.724136 3.732405 3.732274 2.723571 21 22 23 21 C 0.000000 22 H 1.100338 0.000000 23 H 1.102376 1.759393 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1490913 0.9621725 0.6163943 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.2442457832 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000136 0.000000 0.000141 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=915788. 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) = 0.116725181300E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=8.96D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.23D-03 Max=2.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.64D-04 Max=4.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.59D-05 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.22D-06 Max=3.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.50D-07 Max=6.42D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.03D-07 Max=1.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.08D-08 Max=3.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.13D-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 0.000723518 -0.000134813 -0.002542007 2 1 0.000053210 -0.000041843 -0.000102362 3 6 0.000722602 0.000134699 -0.002541876 4 1 0.000053065 0.000041916 -0.000102292 5 6 0.001139806 -0.001405428 0.002272907 6 6 0.033607643 -0.012834829 0.035680781 7 1 -0.000908218 0.001078450 0.000055650 8 6 0.033560660 0.012841169 0.035653907 9 1 -0.000908149 -0.001079696 0.000056739 10 6 0.001143817 0.001402995 0.002268737 11 8 -0.003128560 -0.000829358 -0.001300905 12 8 -0.003128015 0.000825971 -0.001300863 13 6 -0.036681768 0.006284611 -0.030785405 14 6 0.004197088 0.004088260 -0.004746208 15 6 0.004198909 -0.004080041 -0.004747535 16 6 -0.036637472 -0.006300412 -0.030749487 17 1 -0.000044423 0.000524725 -0.000601490 18 1 0.001184029 -0.000483850 0.002020769 19 1 0.001182619 0.000486255 0.002019499 20 1 -0.000041331 -0.000525079 -0.000599654 21 6 -0.002302154 0.000004263 -0.000068301 22 1 0.000502234 0.000001474 0.001743831 23 1 0.001510887 0.000000559 -0.001584435 ------------------------------------------------------------------- Cartesian Forces: Max 0.036681768 RMS 0.012031988 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 = 0.000010275 at pt 67 Maximum DWI gradient std dev = 0.002377981 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31059 NET REACTION COORDINATE UP TO THIS POINT = 1.86356 # 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 -2.198005 0.665608 0.399205 2 1 0 -2.988887 1.262927 0.861976 3 6 0 -2.197506 -0.667135 0.399098 4 1 0 -2.987933 -1.265126 0.861776 5 6 0 -1.102635 -1.468322 -0.240061 6 6 0 0.082622 -0.747930 -0.804583 7 1 0 0.442622 -1.212119 -1.736629 8 6 0 0.082319 0.748273 -0.804257 9 1 0 0.441549 1.212828 -1.736500 10 6 0 -1.103747 1.467711 -0.239788 11 8 0 -1.134773 -2.681750 -0.215801 12 8 0 -1.136848 2.681098 -0.215572 13 6 0 1.367152 -1.137616 0.426976 14 6 0 2.586867 -0.676881 -0.297713 15 6 0 2.586213 0.678326 -0.298009 16 6 0 1.365881 1.138305 0.426358 17 1 0 1.264342 -2.172916 0.738602 18 1 0 3.259026 -1.345599 -0.802633 19 1 0 3.257763 1.347478 -0.803153 20 1 0 1.262855 2.173578 0.738193 21 6 0 1.077424 0.000368 1.420437 22 1 0 0.046313 -0.000123 1.803684 23 1 0 1.732859 0.000997 2.305066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093820 0.000000 3 C 1.332743 2.136746 0.000000 4 H 2.136747 2.528053 1.093818 0.000000 5 C 2.482369 3.497450 1.499722 2.193098 0.000000 6 C 2.940826 4.031766 2.579604 3.531650 1.497493 7 H 3.880793 4.965265 3.439274 4.303861 2.166373 8 C 2.579735 3.531785 2.940926 4.031859 2.575991 9 H 3.439176 4.303775 3.880676 4.965142 3.436917 10 C 1.499695 2.193074 2.482348 3.497427 2.936034 11 O 3.565600 4.489969 2.359274 2.569474 1.214096 12 O 2.359281 2.569508 3.565597 4.489975 4.149634 13 C 3.995339 4.992686 3.595680 4.378593 2.579565 14 C 5.018264 6.016375 4.834859 5.724407 3.773874 15 C 4.834772 5.724428 5.017987 6.016079 4.268379 16 C 3.595201 4.378276 3.994757 4.992170 3.651328 17 H 4.490018 5.469022 3.790386 4.349839 2.656467 18 H 5.938734 6.972213 5.628339 6.465386 4.399504 19 H 5.628145 6.465326 5.938352 6.971829 5.221003 20 H 3.790309 4.349934 4.489848 5.468926 4.451512 21 C 3.494839 4.294278 3.494833 4.294264 3.109174 22 H 2.729968 3.419729 2.729925 3.419659 2.766331 23 H 4.418790 5.096063 4.418923 5.096275 4.083699 6 7 8 9 10 6 C 0.000000 7 H 1.101717 0.000000 8 C 1.496203 2.200517 0.000000 9 H 2.200425 2.424947 1.101787 0.000000 10 C 2.575953 3.437045 1.497654 2.166345 0.000000 11 O 2.359740 2.638353 3.686821 4.468227 4.149647 12 O 3.686770 4.468275 2.359816 2.638252 1.214080 13 C 1.821705 2.354037 2.592934 3.325952 3.652074 14 C 2.556014 2.637185 2.925818 3.200547 4.268872 15 C 2.925541 3.199749 2.555517 2.637145 3.773901 16 C 2.592268 3.324968 1.820458 2.353274 2.579016 17 H 2.410076 2.779411 3.508695 4.273919 4.451883 18 H 3.232144 2.970235 3.804703 3.918652 5.221618 19 H 3.804241 3.917644 3.231484 2.969904 4.399387 20 H 3.508321 4.273227 2.409214 2.778793 2.656220 21 C 2.549568 3.440954 2.549286 3.441024 3.109172 22 H 2.713594 3.762953 2.713439 3.763026 2.766398 23 H 3.599179 4.412670 3.598693 4.412513 4.083365 11 12 13 14 15 11 O 0.000000 12 O 5.362849 0.000000 13 C 3.009508 4.611449 0.000000 14 C 4.228098 5.014861 1.491695 0.000000 15 C 5.014240 4.228366 2.304204 1.355208 0.000000 16 C 4.610690 3.009309 2.275922 2.304341 1.491811 17 H 2.631644 5.498874 1.086060 2.249698 3.309303 18 H 4.629810 5.990212 2.265917 1.074209 2.191710 19 H 5.989493 4.629946 3.356086 2.191712 1.074203 20 H 5.498448 2.631696 3.327422 3.309264 2.249616 21 C 3.842505 3.842635 1.538153 2.385188 2.385190 22 H 3.558709 3.558963 2.221224 3.365752 3.365784 23 H 4.666392 4.666024 2.226523 2.821934 2.821878 16 17 18 19 20 16 C 0.000000 17 H 3.327460 0.000000 18 H 3.356217 2.653040 0.000000 19 H 2.265980 4.329423 2.693077 0.000000 20 H 1.086115 4.346494 4.329370 2.652894 0.000000 21 C 1.538279 2.285388 3.393089 3.393071 2.285319 22 H 2.221330 2.709063 4.350255 4.350292 2.709285 23 H 2.226587 2.720150 3.714876 3.714750 2.719578 21 22 23 21 C 0.000000 22 H 1.100032 0.000000 23 H 1.100983 1.759495 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1516875 0.9654601 0.6169220 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.5919788215 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000167 0.000000 0.000166 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=915788. 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) = 0.266740307706E-02 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.26D-02 Max=8.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.51D-04 Max=4.21D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=8.24D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.48D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=3.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.79D-07 Max=5.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-08 Max=8.31D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.73D-08 Max=2.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.38D-09 Max=3.16D-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 0.000701975 -0.000152695 -0.002882205 2 1 0.000045580 -0.000050846 -0.000131422 3 6 0.000700866 0.000152279 -0.002882671 4 1 0.000045385 0.000050911 -0.000131387 5 6 0.001536108 -0.001482380 0.003028303 6 6 0.032627779 -0.011781259 0.035488975 7 1 -0.000696599 0.001097291 0.000319459 8 6 0.032559509 0.011778424 0.035441414 9 1 -0.000696638 -0.001098727 0.000319687 10 6 0.001540016 0.001478980 0.003021875 11 8 -0.003507378 -0.000859931 -0.001679316 12 8 -0.003505942 0.000855462 -0.001678956 13 6 -0.034836586 0.006019575 -0.030667442 14 6 0.003270160 0.003116676 -0.004250359 15 6 0.003273492 -0.003107603 -0.004251153 16 6 -0.034766314 -0.006025505 -0.030606444 17 1 -0.000125353 0.000538744 -0.000714584 18 1 0.001187333 -0.000491595 0.002155468 19 1 0.001186121 0.000494041 0.002153922 20 1 -0.000122036 -0.000538264 -0.000712378 21 6 -0.002647762 0.000004648 -0.001321823 22 1 0.000581770 0.000001942 0.001802139 23 1 0.001648513 -0.000000166 -0.001821101 ------------------------------------------------------------------- Cartesian Forces: Max 0.035488975 RMS 0.011721261 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= -0.0004414337 Current lowest Hessian eigenvalue = 0.0001163868 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009514 at pt 29 Maximum DWI gradient std dev = 0.001928306 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31060 NET REACTION COORDINATE UP TO THIS POINT = 2.17416 # 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 -2.197666 0.665530 0.397716 2 1 0 -2.988670 1.262605 0.861080 3 6 0 -2.197167 -0.667058 0.397609 4 1 0 -2.987716 -1.264803 0.860880 5 6 0 -1.101788 -1.469062 -0.238395 6 6 0 0.098197 -0.753425 -0.787366 7 1 0 0.439243 -1.205908 -1.734501 8 6 0 0.097855 0.753764 -0.787068 9 1 0 0.438168 1.206607 -1.734373 10 6 0 -1.102898 1.468449 -0.238126 11 8 0 -1.136131 -2.682076 -0.216491 12 8 0 -1.138206 2.681422 -0.216262 13 6 0 1.350657 -1.134775 0.412145 14 6 0 2.588262 -0.675506 -0.299671 15 6 0 2.587610 0.676956 -0.299968 16 6 0 1.349427 1.135465 0.411564 17 1 0 1.263423 -2.169993 0.734244 18 1 0 3.266051 -1.348569 -0.789861 19 1 0 3.264781 1.350462 -0.790390 20 1 0 1.261956 2.170661 0.733850 21 6 0 1.076087 0.000370 1.419481 22 1 0 0.049809 -0.000110 1.814274 23 1 0 1.742879 0.000993 2.293994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094025 0.000000 3 C 1.332589 2.136559 0.000000 4 H 2.136560 2.527408 1.094024 0.000000 5 C 2.482352 3.497310 1.499189 2.192454 0.000000 6 C 2.947684 4.038626 2.584631 3.535687 1.501156 7 H 3.873231 4.957941 3.433206 4.299246 2.163876 8 C 2.584747 3.535809 2.947766 4.038700 2.584791 9 H 3.433102 4.299155 3.873107 4.957811 3.430542 10 C 1.499164 2.192433 2.482333 3.497288 2.937512 11 O 3.565190 4.489273 2.358647 2.568611 1.213697 12 O 2.358654 2.568643 3.565187 4.489279 4.150704 13 C 3.978933 4.977824 3.578551 4.363457 2.559186 14 C 5.018948 6.017124 4.835969 5.725878 3.774911 15 C 4.835883 5.725899 5.018673 6.016832 4.268588 16 C 3.578114 4.363177 3.978394 4.977347 3.635170 17 H 4.486935 5.466179 3.787852 4.348286 2.651707 18 H 5.942991 6.976057 5.632166 6.468506 4.404162 19 H 5.631968 6.468441 5.942610 6.975675 5.226982 20 H 3.787795 4.348399 4.486786 5.466102 4.447486 21 C 3.493409 4.292703 3.493405 4.292692 3.106594 22 H 2.738770 3.425694 2.738734 3.425634 2.774427 23 H 4.423277 5.102202 4.423408 5.102410 4.082424 6 7 8 9 10 6 C 0.000000 7 H 1.103684 0.000000 8 C 1.507189 2.203290 0.000000 9 H 2.203209 2.412515 1.103751 0.000000 10 C 2.584767 3.430674 1.501306 2.163840 0.000000 11 O 2.359906 2.639172 3.695034 4.461416 4.150715 12 O 3.695000 4.461471 2.359985 2.639071 1.213684 13 C 1.775643 2.333200 2.564021 3.304882 3.635872 14 C 2.538570 2.637867 2.912472 3.197440 4.269074 15 C 2.912168 3.196645 2.538119 2.637831 3.774935 16 C 2.563379 3.303945 1.774499 2.332488 2.558686 17 H 2.383215 2.775506 3.495897 4.263396 4.447836 18 H 3.223275 2.983880 3.802273 3.926570 5.227592 19 H 3.801790 3.925562 3.222651 2.983545 4.404037 20 H 3.495527 4.262725 2.382419 2.774915 2.651485 21 C 2.528765 3.436318 2.528518 3.436386 3.106589 22 H 2.708940 3.768210 2.708803 3.768274 2.774481 23 H 3.573360 4.402822 3.572913 4.402672 4.082096 11 12 13 14 15 11 O 0.000000 12 O 5.363499 0.000000 13 C 2.995569 4.599206 0.000000 14 C 4.231352 5.016222 1.499759 0.000000 15 C 5.015606 4.231618 2.306410 1.352462 0.000000 16 C 4.598485 2.995407 2.270241 2.306552 1.499868 17 H 2.631346 5.496136 1.087673 2.248926 3.305780 18 H 4.635320 5.997276 2.271400 1.073637 2.191581 19 H 5.996562 4.635447 3.359519 2.191582 1.073632 20 H 5.495728 2.631419 3.322239 3.305740 2.248842 21 C 3.842634 3.842758 1.542294 2.387251 2.387252 22 H 3.566988 3.567222 2.223879 3.371745 3.371776 23 H 4.667986 4.667627 2.232748 2.810591 2.810539 16 17 18 19 20 16 C 0.000000 17 H 3.322284 0.000000 18 H 3.359656 2.647292 0.000000 19 H 2.271453 4.327072 2.699031 0.000000 20 H 1.087727 4.340654 4.327016 2.647138 0.000000 21 C 1.542418 2.283664 3.390689 3.390673 2.283593 22 H 2.223991 2.710667 4.352479 4.352513 2.710879 23 H 2.232795 2.715857 3.694798 3.694682 2.715289 21 22 23 21 C 0.000000 22 H 1.099595 0.000000 23 H 1.099720 1.759721 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1543841 0.9688243 0.6174253 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.9635374193 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000199 0.000000 0.000189 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.592604743514E-02 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.26D-02 Max=8.94D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.42D-04 Max=4.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.42D-05 Max=8.31D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.41D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.87D-06 Max=3.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.45D-07 Max=5.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=7.84D-08 Max=7.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.48D-08 Max=2.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=2.18D-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 0.000674445 -0.000161941 -0.003140602 2 1 0.000028170 -0.000058023 -0.000175187 3 6 0.000673231 0.000161261 -0.003141935 4 1 0.000027924 0.000058062 -0.000175239 5 6 0.001911031 -0.001502206 0.003704688 6 6 0.030010509 -0.010444725 0.033688609 7 1 -0.000496279 0.001071271 0.000524732 8 6 0.029922453 0.010431276 0.033620040 9 1 -0.000496661 -0.001073174 0.000523749 10 6 0.001914054 0.001497748 0.003695595 11 8 -0.003814825 -0.000899585 -0.002046685 12 8 -0.003812106 0.000893722 -0.002045803 13 6 -0.031481158 0.005308155 -0.028961616 14 6 0.002380704 0.002298901 -0.003689690 15 6 0.002386921 -0.002288820 -0.003689106 16 6 -0.031385197 -0.005301973 -0.028875041 17 1 -0.000174168 0.000504405 -0.000777811 18 1 0.001144916 -0.000475031 0.002216757 19 1 0.001144160 0.000477380 0.002214991 20 1 -0.000170542 -0.000502908 -0.000775056 21 6 -0.002755121 0.000004984 -0.002487851 22 1 0.000649274 0.000002438 0.001777693 23 1 0.001718263 -0.000001215 -0.001985230 ------------------------------------------------------------------- Cartesian Forces: Max 0.033688609 RMS 0.010884404 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 = 0.000009846 at pt 29 Maximum DWI gradient std dev = 0.001795895 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31060 NET REACTION COORDINATE UP TO THIS POINT = 2.48476 # 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 -2.197310 0.665443 0.395961 2 1 0 -2.988584 1.262209 0.859757 3 6 0 -2.196812 -0.666971 0.395852 4 1 0 -2.987632 -1.264407 0.859556 5 6 0 -1.100669 -1.469880 -0.236219 6 6 0 0.113516 -0.758682 -0.769804 7 1 0 0.436702 -1.199359 -1.731047 8 6 0 0.113122 0.759011 -0.769549 9 1 0 0.435622 1.200043 -1.730929 10 6 0 -1.101778 1.469265 -0.235956 11 8 0 -1.137740 -2.682456 -0.217397 12 8 0 -1.139813 2.681800 -0.217168 13 6 0 1.334690 -1.132147 0.397149 14 6 0 2.589336 -0.674405 -0.301509 15 6 0 2.588689 0.675860 -0.301804 16 6 0 1.333519 1.132844 0.396621 17 1 0 1.262227 -2.167133 0.729216 18 1 0 3.273415 -1.351679 -0.775664 19 1 0 3.272142 1.353586 -0.776205 20 1 0 1.260785 2.167814 0.728841 21 6 0 1.074634 0.000373 1.417838 22 1 0 0.054021 -0.000093 1.825527 23 1 0 1.754171 0.000981 2.281060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094235 0.000000 3 C 1.332414 2.136316 0.000000 4 H 2.136317 2.526616 1.094234 0.000000 5 C 2.482313 3.497098 1.498568 2.191705 0.000000 6 C 2.954159 4.045057 2.589359 3.539448 1.504912 7 H 3.865187 4.950168 3.426738 4.294359 2.161296 8 C 2.589452 3.539551 2.954213 4.045105 2.593392 9 H 3.426630 4.294265 3.865055 4.950030 3.423863 10 C 1.498546 2.191688 2.482294 3.497078 2.939145 11 O 3.564734 4.488459 2.357942 2.567644 1.213289 12 O 2.357949 2.567676 3.564731 4.488465 4.151908 13 C 3.963125 4.963632 3.562007 4.348998 2.538935 14 C 5.019326 6.017657 4.836691 5.727019 3.775338 15 C 4.836608 5.727041 5.019057 6.017371 4.268473 16 C 3.561632 4.348770 3.962647 4.963211 3.619382 17 H 4.483631 5.463224 3.785046 4.346632 2.646036 18 H 5.947295 6.979945 5.636014 6.471651 4.408807 19 H 5.635816 6.471585 5.946917 6.979568 5.233070 20 H 3.785017 4.346769 4.483510 5.463175 4.443042 21 C 3.491729 4.291086 3.491728 4.291078 3.103143 22 H 2.748652 3.432719 2.748626 3.432673 2.782873 23 H 4.428241 5.109259 4.428367 5.109460 4.080470 6 7 8 9 10 6 C 0.000000 7 H 1.105728 0.000000 8 C 1.517693 2.205538 0.000000 9 H 2.205475 2.399402 1.105789 0.000000 10 C 2.593391 3.423999 1.505045 2.161255 0.000000 11 O 2.360445 2.639996 3.703137 4.454217 4.151918 12 O 3.703127 4.454282 2.360527 2.639900 1.213277 13 C 1.729891 2.310870 2.535723 3.282705 3.620020 14 C 2.521128 2.636852 2.899203 3.193005 4.268950 15 C 2.898865 3.192214 2.520740 2.636828 3.775364 16 C 2.535118 3.281832 1.728893 2.310239 2.538504 17 H 2.355914 2.769652 3.482679 4.251290 4.443362 18 H 3.215065 2.997148 3.800329 3.934067 5.233671 19 H 3.799821 3.933062 3.214495 2.996818 4.408676 20 H 3.482318 4.250649 2.355213 2.769105 2.645848 21 C 2.507128 3.429547 2.506930 3.429618 3.103135 22 H 2.704577 3.772784 2.704468 3.772840 2.782911 23 H 3.546351 4.390165 3.545965 4.390032 4.080156 11 12 13 14 15 11 O 0.000000 12 O 5.364257 0.000000 13 C 2.982287 4.587673 0.000000 14 C 4.234435 5.017746 1.507245 0.000000 15 C 5.017139 4.234700 2.308666 1.350265 0.000000 16 C 4.587009 2.982176 2.264991 2.308811 1.507343 17 H 2.630870 5.493413 1.089364 2.247631 3.302289 18 H 4.641219 6.004785 2.276474 1.073073 2.191873 19 H 6.004079 4.641339 3.362938 2.191873 1.073069 20 H 5.493033 2.630967 3.317412 3.302253 2.247550 21 C 3.842677 3.842795 1.546622 2.388682 2.388685 22 H 3.576158 3.576365 2.227537 3.377395 3.377424 23 H 4.669719 4.669377 2.238094 2.797018 2.796975 16 17 18 19 20 16 C 0.000000 17 H 3.317461 0.000000 18 H 3.363079 2.640928 0.000000 19 H 2.276512 4.324524 2.705265 0.000000 20 H 1.089414 4.334947 4.324469 2.640773 0.000000 21 C 1.546737 2.281989 3.387349 3.387337 2.281922 22 H 2.227651 2.712512 4.354018 4.354050 2.712714 23 H 2.238118 2.711263 3.671696 3.671600 2.710715 21 22 23 21 C 0.000000 22 H 1.099027 0.000000 23 H 1.098600 1.760120 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1571500 0.9722432 0.6178840 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.3557101115 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000235 0.000000 0.000209 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.137078930687E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.26D-02 Max=9.31D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.65D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=4.36D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.20D-05 Max=8.18D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.38D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=3.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=5.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 48 RMS=7.67D-08 Max=7.10D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.29D-08 Max=2.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.58D-09 Max=1.94D-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 0.000634283 -0.000161444 -0.003290749 2 1 -0.000001801 -0.000063747 -0.000234253 3 6 0.000633115 0.000160532 -0.003293129 4 1 -0.000002091 0.000063737 -0.000234443 5 6 0.002201308 -0.001487807 0.004249705 6 6 0.025716819 -0.008825498 0.030157402 7 1 -0.000332149 0.000999178 0.000646193 8 6 0.025615344 0.008801666 0.030072280 9 1 -0.000333013 -0.001001851 0.000643883 10 6 0.002202798 0.001482086 0.004237544 11 8 -0.004042938 -0.000958685 -0.002380560 12 8 -0.004038531 0.000951033 -0.002378939 13 6 -0.026591433 0.004144273 -0.025577696 14 6 0.001597342 0.001617161 -0.003078814 15 6 0.001607787 -0.001605792 -0.003075843 16 6 -0.026474964 -0.004125208 -0.025470123 17 1 -0.000181517 0.000419687 -0.000778765 18 1 0.001059388 -0.000431994 0.002190271 19 1 0.001059386 0.000434079 0.002188413 20 1 -0.000177559 -0.000417135 -0.000775373 21 6 -0.002558309 0.000005345 -0.003430545 22 1 0.000699589 0.000002920 0.001663427 23 1 0.001707145 -0.000002535 -0.002049886 ------------------------------------------------------------------- Cartesian Forces: Max 0.030157402 RMS 0.009498477 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 = 0.000010717 at pt 19 Maximum DWI gradient std dev = 0.001993293 at pt 36 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31059 NET REACTION COORDINATE UP TO THIS POINT = 2.79535 # 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 -2.196924 0.665342 0.393825 2 1 0 -2.988780 1.261698 0.857666 3 6 0 -2.196426 -0.666871 0.393714 4 1 0 -2.987830 -1.263896 0.857463 5 6 0 -1.099202 -1.470837 -0.233343 6 6 0 0.128381 -0.763768 -0.751831 7 1 0 0.434743 -1.192335 -1.726381 8 6 0 0.127920 0.764079 -0.751634 9 1 0 0.433654 1.192994 -1.726285 10 6 0 -1.100311 1.470217 -0.233089 11 8 0 -1.139741 -2.682947 -0.218622 12 8 0 -1.141812 2.682286 -0.218392 13 6 0 1.319402 -1.129915 0.382092 14 6 0 2.590148 -0.673509 -0.303271 15 6 0 2.589510 0.674972 -0.303563 16 6 0 1.318310 1.130628 0.381638 17 1 0 1.260942 -2.164568 0.723519 18 1 0 3.281386 -1.354966 -0.759476 19 1 0 3.280117 1.356888 -0.760030 20 1 0 1.259532 2.165271 0.723173 21 6 0 1.073162 0.000377 1.415378 22 1 0 0.059263 -0.000069 1.837635 23 1 0 1.767179 0.000956 2.265788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094452 0.000000 3 C 1.332214 2.135990 0.000000 4 H 2.135990 2.525594 1.094451 0.000000 5 C 2.482256 3.496792 1.497819 2.190799 0.000000 6 C 2.960055 4.050887 2.593528 3.542701 1.508554 7 H 3.856411 4.941668 3.419644 4.288983 2.158637 8 C 2.593592 3.542779 2.960071 4.050898 2.601789 9 H 3.419535 4.288890 3.856269 4.941520 3.416800 10 C 1.497800 2.190786 2.482236 3.496771 2.941055 11 O 3.564234 4.487489 2.357138 2.566534 1.212876 12 O 2.357145 2.566566 3.564230 4.487494 4.153369 13 C 3.948117 4.950395 3.546208 4.335456 2.518855 14 C 5.019415 6.018076 4.837057 5.727976 3.775173 15 C 4.836981 5.728003 5.019155 6.017800 4.268023 16 C 3.545914 4.335298 3.947723 4.950050 3.604190 17 H 4.480394 5.460534 3.782230 4.345252 2.639532 18 H 5.951775 6.984057 5.640013 6.475018 4.413592 19 H 5.639822 6.474957 5.951407 6.983692 5.239452 20 H 3.782240 4.345421 4.480314 5.460523 4.438449 21 C 3.489873 4.289679 3.489874 4.289676 3.098696 22 H 2.760025 3.441359 2.760012 3.441333 2.791801 23 H 4.433933 5.117755 4.434052 5.117943 4.077740 6 7 8 9 10 6 C 0.000000 7 H 1.107825 0.000000 8 C 1.527847 2.207222 0.000000 9 H 2.207186 2.385329 1.107874 0.000000 10 C 2.601820 3.416942 1.508665 2.158595 0.000000 11 O 2.361290 2.640882 3.711206 4.446519 4.153376 12 O 3.711231 4.446599 2.361373 2.640800 1.212868 13 C 1.684748 2.287395 2.508421 3.259710 3.604739 14 C 2.503927 2.634426 2.886219 3.187361 4.268486 15 C 2.885840 3.186576 2.503624 2.634426 3.775203 16 C 2.507871 3.258925 1.683952 2.286886 2.518519 17 H 2.328432 2.762219 3.469408 4.237826 4.438725 18 H 3.207961 3.010770 3.799311 3.941624 5.240039 19 H 3.798774 3.940625 3.207466 3.010458 4.413463 20 H 3.469065 4.237229 2.327862 2.761746 2.639393 21 C 2.484617 3.420642 2.484485 3.420724 3.098686 22 H 2.700620 3.776863 2.700546 3.776916 2.791818 23 H 3.518023 4.374556 3.517721 4.374458 4.077451 11 12 13 14 15 11 O 0.000000 12 O 5.365233 0.000000 13 C 2.969873 4.577229 0.000000 14 C 4.237580 5.019571 1.514208 0.000000 15 C 5.018978 4.237845 2.311042 1.348481 0.000000 16 C 4.576645 2.969828 2.260543 2.311186 1.514289 17 H 2.630518 5.491122 1.091099 2.245962 3.298936 18 H 4.647840 6.013057 2.281054 1.072528 2.192532 19 H 6.012365 4.647957 3.366457 2.192532 1.072525 20 H 5.490784 2.630646 3.313332 3.298909 2.245890 21 C 3.842801 3.842909 1.551088 2.389377 2.389382 22 H 3.586591 3.586761 2.232288 3.382659 3.382685 23 H 4.671810 4.671499 2.242250 2.780691 2.780664 16 17 18 19 20 16 C 0.000000 17 H 3.313380 0.000000 18 H 3.366598 2.633804 0.000000 19 H 2.281071 4.321879 2.711854 0.000000 20 H 1.091141 4.329839 4.321830 2.633655 0.000000 21 C 1.551187 2.280552 3.382779 3.382776 2.280493 22 H 2.232398 2.714838 4.354631 4.354664 2.715026 23 H 2.242244 2.706356 3.644663 3.644600 2.705850 21 22 23 21 C 0.000000 22 H 1.098314 0.000000 23 H 1.097659 1.760765 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1599395 0.9756794 0.6182577 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.7631923644 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000280 0.000000 0.000229 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=915788. 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) = -0.202539856442E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.26D-02 Max=9.51D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.30D-04 Max=4.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.05D-05 Max=7.82D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.36D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=3.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.32D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 46 RMS=7.67D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.14D-08 Max=1.77D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.75D-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 0.000560784 -0.000148504 -0.003289755 2 1 -0.000048492 -0.000068551 -0.000308200 3 6 0.000559855 0.000147341 -0.003293151 4 1 -0.000048824 0.000068469 -0.000308569 5 6 0.002323165 -0.001460367 0.004588548 6 6 0.019680016 -0.006869549 0.024715715 7 1 -0.000224148 0.000874670 0.000664073 8 6 0.019579240 0.006838329 0.024626008 9 1 -0.000225404 -0.000878322 0.000660709 10 6 0.002322846 0.001453093 0.004573203 11 8 -0.004175648 -0.001050266 -0.002649332 12 8 -0.004169177 0.001040360 -0.002646823 13 6 -0.020087960 0.002550771 -0.020400781 14 6 0.000982300 0.001036626 -0.002406661 15 6 0.000998007 -0.001023624 -0.002400201 16 6 -0.019964178 -0.002520686 -0.020284955 17 1 -0.000140245 0.000285831 -0.000704529 18 1 0.000927763 -0.000355241 0.002047253 19 1 0.000928845 0.000356887 0.002045546 20 1 -0.000136095 -0.000282448 -0.000700628 21 6 -0.001960792 0.000005823 -0.003996200 22 1 0.000725151 0.000003304 0.001444730 23 1 0.001592991 -0.000003949 -0.001976000 ------------------------------------------------------------------- Cartesian Forces: Max 0.024715715 RMS 0.007531262 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 = 0.000011848 at pt 19 Maximum DWI gradient std dev = 0.002728844 at pt 36 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31054 NET REACTION COORDINATE UP TO THIS POINT = 3.10589 # 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 -2.196503 0.665226 0.391052 2 1 0 -2.989661 1.260963 0.854007 3 6 0 -2.196006 -0.666756 0.390938 4 1 0 -2.988716 -1.263163 0.853799 5 6 0 -1.097250 -1.472099 -0.229320 6 6 0 0.142351 -0.768717 -0.733313 7 1 0 0.432865 -1.184554 -1.720556 8 6 0 0.141809 0.768999 -0.733190 9 1 0 0.431762 1.185171 -1.720495 10 6 0 -1.098360 1.471472 -0.229081 11 8 0 -1.142481 -2.683689 -0.220410 12 8 0 -1.144547 2.683021 -0.220178 13 6 0 1.305228 -1.128442 0.367168 14 6 0 2.590800 -0.672779 -0.305000 15 6 0 2.590178 0.674255 -0.305284 16 6 0 1.304241 1.129184 0.366812 17 1 0 1.259941 -2.162721 0.717112 18 1 0 3.290586 -1.358466 -0.740183 19 1 0 3.289333 1.360401 -0.740752 20 1 0 1.258573 2.163461 0.716807 21 6 0 1.071956 0.000382 1.411806 22 1 0 0.066246 -0.000033 1.850992 23 1 0 1.782889 0.000910 2.247237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094683 0.000000 3 C 1.331983 2.135515 0.000000 4 H 2.135514 2.524125 1.094683 0.000000 5 C 2.482212 3.496347 1.496850 2.189622 0.000000 6 C 2.964898 4.055698 2.596584 3.544993 1.511743 7 H 3.846316 4.931796 3.411375 4.282604 2.155857 8 C 2.596611 3.545043 2.964867 4.055663 2.609918 9 H 3.411268 4.282516 3.846160 4.931632 3.409188 10 C 1.496835 2.189616 2.482190 3.496327 2.943571 11 O 3.563717 4.486282 2.356200 2.565230 1.212466 12 O 2.356206 2.565262 3.563711 4.486284 4.155399 13 C 3.934455 4.938861 3.531622 4.323530 2.499160 14 C 5.019264 6.018655 4.837135 5.729080 3.774434 15 C 4.837073 5.729118 5.019023 6.018398 4.267286 16 C 3.531438 4.323462 3.934172 4.938619 3.590155 17 H 4.477790 5.458889 3.779930 4.344994 2.632308 18 H 5.956774 6.988873 5.644518 6.479158 4.418936 19 H 5.644346 6.479114 5.956428 6.988532 5.246593 20 H 3.779996 4.345207 4.477771 5.458935 4.434225 21 C 3.488091 4.289165 3.488097 4.289169 3.093049 22 H 2.773811 3.452920 2.773817 3.452923 2.801499 23 H 4.440979 5.128943 4.441084 5.129109 4.074100 6 7 8 9 10 6 C 0.000000 7 H 1.109941 0.000000 8 C 1.537716 2.208161 0.000000 9 H 2.208159 2.369725 1.109974 0.000000 10 C 2.609992 3.409343 1.511824 2.155819 0.000000 11 O 2.362410 2.641885 3.719328 4.438082 4.155404 12 O 3.719395 4.438186 2.362492 2.641828 1.212462 13 C 1.640958 2.263351 2.482865 3.236369 3.590585 14 C 2.487481 2.631045 2.873957 3.180731 4.267725 15 C 2.873540 3.179963 2.487286 2.631086 3.774476 16 C 2.482396 3.235705 1.640423 2.263008 2.498948 17 H 2.301302 2.753742 3.456672 4.223292 4.434436 18 H 3.203004 3.026210 3.800126 3.950186 5.247153 19 H 3.799565 3.949206 3.202612 3.025941 4.418823 20 H 3.456365 4.222764 2.300908 2.753381 2.632239 21 C 2.461141 3.409429 2.461088 3.409528 3.093038 22 H 2.697276 3.780669 2.697242 3.780718 2.801488 23 H 3.488175 4.355602 3.487986 4.355561 4.073855 11 12 13 14 15 11 O 0.000000 12 O 5.366710 0.000000 13 C 2.958939 4.568766 0.000000 14 C 4.241261 5.022091 1.520570 0.000000 15 C 5.021526 4.241527 2.313656 1.347034 0.000000 16 C 4.568291 2.958974 2.257627 2.313793 1.520627 17 H 2.630967 5.490108 1.092815 2.244065 3.295946 18 H 4.656013 6.022825 2.284903 1.072031 2.193550 19 H 6.022158 4.656137 3.370237 2.193547 1.072029 20 H 5.489835 2.631134 3.310747 3.295933 2.244009 21 C 3.843448 3.843541 1.555612 2.389028 2.389038 22 H 3.599129 3.599242 2.238329 3.387368 3.387392 23 H 4.674841 4.674584 2.244605 2.760523 2.760520 16 17 18 19 20 16 C 0.000000 17 H 3.310788 0.000000 18 H 3.370372 2.625653 0.000000 19 H 2.284896 4.319281 2.718867 0.000000 20 H 1.092845 4.326182 4.319243 2.625523 0.000000 21 C 1.555687 2.279683 3.376365 3.376377 2.279640 22 H 2.238427 2.718053 4.353837 4.353873 2.718221 23 H 2.244572 2.701121 3.611887 3.611878 2.700694 21 22 23 21 C 0.000000 22 H 1.097423 0.000000 23 H 1.096982 1.761782 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1626563 0.9790286 0.6184450 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 438.1727902506 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000345 0.000000 0.000247 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.251258000267E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.26D-02 Max=9.28D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=4.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.95D-05 Max=7.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.35D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.72D-06 Max=3.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.72D-08 Max=7.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.07D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.02D-09 Max=3.25D-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 0.000402362 -0.000117033 -0.003052689 2 1 -0.000118090 -0.000072725 -0.000393551 3 6 0.000401741 0.000115455 -0.003056484 4 1 -0.000118478 0.000072573 -0.000394083 5 6 0.002136884 -0.001438128 0.004574185 6 6 0.011965759 -0.004514155 0.017229507 7 1 -0.000188552 0.000683120 0.000563807 8 6 0.011890405 0.004482955 0.017157622 9 1 -0.000189679 -0.000687578 0.000560330 10 6 0.002135380 0.001429050 0.004556493 11 8 -0.004172206 -0.001187420 -0.002792319 12 8 -0.004163417 0.001174758 -0.002789039 13 6 -0.012000018 0.000660593 -0.013412043 14 6 0.000629101 0.000521584 -0.001640147 15 6 0.000650088 -0.000506734 -0.001629243 16 6 -0.011893815 -0.000625840 -0.013312607 17 1 -0.000045581 0.000114385 -0.000540093 18 1 0.000735785 -0.000228158 0.001729020 19 1 0.000738223 0.000229232 0.001727950 20 1 -0.000041742 -0.000110818 -0.000536255 21 6 -0.000798860 0.000006426 -0.003946012 22 1 0.000712524 0.000003423 0.001092452 23 1 0.001332187 -0.000004964 -0.001696801 ------------------------------------------------------------------- Cartesian Forces: Max 0.017229507 RMS 0.005001068 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 = 0.000012614 at pt 19 Maximum DWI gradient std dev = 0.004895050 at pt 49 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31031 NET REACTION COORDINATE UP TO THIS POINT = 3.41620 # 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 -2.196190 0.665095 0.386937 2 1 0 -2.992804 1.259636 0.846129 3 6 0 -2.195694 -0.666628 0.386819 4 1 0 -2.991866 -1.261839 0.845911 5 6 0 -1.094605 -1.474239 -0.222899 6 6 0 0.153939 -0.773382 -0.714116 7 1 0 0.429564 -1.175535 -1.713524 8 6 0 0.153318 0.773625 -0.714074 9 1 0 0.428450 1.176075 -1.713512 10 6 0 -1.095715 1.473596 -0.222686 11 8 0 -1.147099 -2.685192 -0.223526 12 8 0 -1.149154 2.684507 -0.223290 13 6 0 1.293853 -1.128651 0.353112 14 6 0 2.591705 -0.672240 -0.306680 15 6 0 2.591117 0.673740 -0.306945 16 6 0 1.292996 1.129442 0.352876 17 1 0 1.260435 -2.162613 0.710034 18 1 0 3.302682 -1.361968 -0.715678 19 1 0 3.301480 1.363918 -0.716250 20 1 0 1.259124 2.163407 0.709786 21 6 0 1.072323 0.000392 1.406461 22 1 0 0.077026 0.000024 1.866131 23 1 0 1.803729 0.000826 2.223767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094957 0.000000 3 C 1.331723 2.134676 0.000000 4 H 2.134673 2.521474 1.094958 0.000000 5 C 2.482365 3.495719 1.495456 2.187938 0.000000 6 C 2.967261 4.058265 2.596965 3.545189 1.513722 7 H 3.833332 4.918789 3.400353 4.273680 2.152737 8 C 2.596958 3.545211 2.967179 4.058183 2.617528 9 H 3.400253 4.273608 3.833155 4.918601 3.400851 10 C 1.495446 2.187942 2.482339 3.495696 2.947835 11 O 3.563380 4.484691 2.355137 2.563747 1.212091 12 O 2.355141 2.563779 3.563367 4.484688 4.159104 13 C 3.924165 4.931775 3.520162 4.316015 2.481119 14 C 5.019313 6.020619 4.837371 5.731698 3.773473 15 C 4.837339 5.731756 5.019108 6.020402 4.266781 16 C 3.520113 4.316055 3.924026 4.931669 3.579289 17 H 4.477564 5.460801 3.779850 4.348785 2.624964 18 H 5.963416 6.996084 5.650764 6.486133 4.426236 19 H 5.650642 6.486133 5.963120 6.995796 5.255863 20 H 3.779996 4.349056 4.477631 5.460930 4.431976 21 C 3.487755 4.292426 3.487767 4.292444 3.086248 22 H 2.792461 3.471438 2.792497 3.471490 2.812510 23 H 4.451353 5.146768 4.451433 5.146896 4.069684 6 7 8 9 10 6 C 0.000000 7 H 1.111985 0.000000 8 C 1.547008 2.207813 0.000000 9 H 2.207834 2.351610 1.111998 0.000000 10 C 2.617643 3.401025 1.513772 2.152710 0.000000 11 O 2.363979 2.642920 3.727618 4.428521 4.159106 12 O 3.727729 4.428665 2.364059 2.642908 1.212090 13 C 1.601436 2.240575 2.461373 3.214283 3.579563 14 C 2.473648 2.628187 2.863953 3.174132 4.267169 15 C 2.863527 3.173419 2.473579 2.628288 3.773539 16 C 2.461029 3.213789 1.601203 2.240439 2.481059 17 H 2.276510 2.745597 3.446053 4.208635 4.432091 18 H 3.203282 3.047172 3.805162 3.962139 5.256364 19 H 3.804612 3.961222 3.203026 3.046985 4.426168 20 H 3.445818 4.208222 2.276330 2.745398 2.624997 21 C 2.437007 3.395622 2.437032 3.395737 3.086234 22 H 2.694763 3.784197 2.694760 3.784235 2.812453 23 H 3.457219 4.332945 3.457164 4.332985 4.069516 11 12 13 14 15 11 O 0.000000 12 O 5.369700 0.000000 13 C 2.951878 4.565161 0.000000 14 C 4.247063 5.026801 1.525796 0.000000 15 C 5.026295 4.247330 2.316717 1.345980 0.000000 16 C 4.564837 2.951998 2.258093 2.316834 1.525826 17 H 2.634548 5.492885 1.094343 2.242141 3.293911 18 H 4.668371 6.036162 2.287387 1.071678 2.194879 19 H 6.035555 4.668524 3.374463 2.194873 1.071678 20 H 5.492713 2.634764 3.311505 3.293914 2.242109 21 C 3.846434 3.846495 1.559923 2.386589 2.386607 22 H 3.616011 3.616026 2.245841 3.390672 3.390694 23 H 4.680953 4.680785 2.243889 2.734426 2.734464 16 17 18 19 20 16 C 0.000000 17 H 3.311533 0.000000 18 H 3.374577 2.616191 0.000000 19 H 2.287360 4.317009 2.725886 0.000000 20 H 1.094356 4.326020 4.316983 2.616100 0.000000 21 C 1.559966 2.280129 3.366601 3.366638 2.280106 22 H 2.245910 2.722869 4.350358 4.350403 2.722998 23 H 2.243849 2.695741 3.569930 3.570011 2.695457 21 22 23 21 C 0.000000 22 H 1.096318 0.000000 23 H 1.096788 1.763352 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1649402 0.9817727 0.6180755 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 438.5268260004 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000452 0.000000 0.000242 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.279797430327E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=8.29D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.24D-04 Max=3.50D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.89D-05 Max=6.32D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.34D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.35D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.80D-08 Max=7.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.12D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.12D-09 Max=3.65D-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 0.000013071 -0.000052761 -0.002382351 2 1 -0.000210799 -0.000074618 -0.000466943 3 6 0.000012117 0.000050165 -0.002384392 4 1 -0.000211295 0.000074473 -0.000467400 5 6 0.001352329 -0.001420131 0.003821875 6 6 0.003527586 -0.001875391 0.008176290 7 1 -0.000222495 0.000400950 0.000352992 8 6 0.003507891 0.001857010 0.008150903 9 1 -0.000222296 -0.000404853 0.000351258 10 6 0.001352534 0.001409488 0.003805761 11 8 -0.003901738 -0.001330214 -0.002644208 12 8 -0.003890934 0.001314979 -0.002641197 13 6 -0.003174535 -0.000945823 -0.005288835 14 6 0.000738214 0.000064029 -0.000759270 15 6 0.000761135 -0.000048139 -0.000744259 16 6 -0.003120732 0.000972411 -0.005240545 17 1 0.000089914 -0.000042045 -0.000278117 18 1 0.000440153 -0.000023445 0.001112961 19 1 0.000443705 0.000023975 0.001113520 20 1 0.000092266 0.000044620 -0.000275667 21 6 0.001147981 0.000006729 -0.002782736 22 1 0.000632186 0.000002817 0.000564329 23 1 0.000843741 -0.000004227 -0.001093971 ------------------------------------------------------------------- Cartesian Forces: Max 0.008176290 RMS 0.002272218 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 = 0.000010546 at pt 33 Maximum DWI gradient std dev = 0.013146428 at pt 37 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30816 NET REACTION COORDINATE UP TO THIS POINT = 3.72436 # 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 -2.197842 0.665037 0.380392 2 1 0 -3.004402 1.256855 0.826537 3 6 0 -2.197355 -0.666584 0.380277 4 1 0 -3.003491 -1.259061 0.826318 5 6 0 -1.092617 -1.478867 -0.212504 6 6 0 0.157517 -0.776437 -0.696894 7 1 0 0.420922 -1.166917 -1.705653 8 6 0 0.156893 0.776644 -0.696882 9 1 0 0.419859 1.167365 -1.705663 10 6 0 -1.093714 1.478188 -0.212331 11 8 0 -1.157107 -2.689044 -0.229980 12 8 0 -1.159131 2.688317 -0.229740 13 6 0 1.292801 -1.131659 0.344611 14 6 0 2.595513 -0.672099 -0.307934 15 6 0 2.594995 0.673652 -0.308143 16 6 0 1.292051 1.132519 0.344463 17 1 0 1.266771 -2.165486 0.704591 18 1 0 3.318902 -1.363250 -0.691555 19 1 0 3.317835 1.365227 -0.692043 20 1 0 1.265507 2.166352 0.704391 21 6 0 1.081108 0.000414 1.400550 22 1 0 0.096115 0.000107 1.879685 23 1 0 1.831410 0.000733 2.200939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095369 0.000000 3 C 1.331622 2.133095 0.000000 4 H 2.133090 2.515917 1.095371 0.000000 5 C 2.483823 3.495527 1.493867 2.186071 0.000000 6 C 2.964137 4.056211 2.591869 3.541901 1.513563 7 H 3.816486 4.900969 3.384791 4.259808 2.148861 8 C 2.591863 3.541920 2.964062 4.056139 2.623591 9 H 3.384719 4.259767 3.816324 4.900796 3.394061 10 C 1.493866 2.186084 2.483799 3.495508 2.957056 11 O 3.564484 4.483174 2.354756 2.563152 1.212020 12 O 2.354749 2.563168 3.564462 4.483159 4.167751 13 C 3.926065 4.939960 3.521186 4.325089 2.474096 14 C 5.023742 6.030501 4.842029 5.742812 3.776544 15 C 4.842049 5.742897 5.023621 6.030375 4.270945 16 C 3.521248 4.325201 3.926068 4.939992 3.579971 17 H 4.485589 5.474505 3.788410 4.367099 2.622826 18 H 5.974738 7.010972 5.662443 6.502880 4.438959 19 H 5.662427 6.502961 5.974566 7.010810 5.269811 20 H 3.788629 4.367405 4.485755 5.474730 4.437237 21 C 3.497707 4.312716 3.497736 4.312768 3.084687 22 H 2.819973 3.507384 2.820054 3.507513 2.824483 23 H 4.471081 5.181882 4.471137 5.181982 4.069872 6 7 8 9 10 6 C 0.000000 7 H 1.113307 0.000000 8 C 1.553082 2.205620 0.000000 9 H 2.205631 2.334282 1.113307 0.000000 10 C 2.623683 3.394217 1.513596 2.148850 0.000000 11 O 2.367343 2.642850 3.735719 4.419995 4.167752 12 O 3.735815 4.420149 2.367411 2.642887 1.212021 13 C 1.581071 2.228228 2.452879 3.201744 3.580076 14 C 2.471033 2.631978 2.863041 3.173444 4.271214 15 C 2.862724 3.172904 2.471045 2.632116 3.776643 16 C 2.452694 3.201444 1.581022 2.228217 2.474142 17 H 2.263639 2.742603 3.442686 4.199343 4.437229 18 H 3.215391 3.076561 3.818046 3.979558 5.270162 19 H 3.817638 3.978852 3.215277 3.076498 4.438991 20 H 3.442565 4.199086 2.263599 2.742528 2.622951 21 C 2.419873 3.383342 2.419902 3.383428 3.084647 22 H 2.691755 3.784453 2.691728 3.784445 2.824349 23 H 3.435600 4.314434 3.435609 4.314516 4.069778 11 12 13 14 15 11 O 0.000000 12 O 5.377362 0.000000 13 C 2.959333 4.575377 0.000000 14 C 4.261021 5.039431 1.527766 0.000000 15 C 5.039058 4.261277 2.319687 1.345752 0.000000 16 C 4.575228 2.959478 2.264179 2.319759 1.527782 17 H 2.650042 5.506122 1.095016 2.240751 3.294012 18 H 4.690996 6.056505 2.287436 1.071516 2.195454 19 H 6.056048 4.691217 3.377847 2.195447 1.071518 20 H 5.506087 2.650268 3.317690 3.294014 2.240740 21 C 3.860236 3.860225 1.562502 2.380045 2.380071 22 H 3.640438 3.640301 2.251533 3.388883 3.388901 23 H 4.698458 4.698366 2.240171 2.707582 2.707651 16 17 18 19 20 16 C 0.000000 17 H 3.317706 0.000000 18 H 3.377917 2.608457 0.000000 19 H 2.287421 4.315482 2.728477 0.000000 20 H 1.095018 4.331839 4.315460 2.608424 0.000000 21 C 1.562523 2.282533 3.353239 3.353298 2.282527 22 H 2.251560 2.727834 4.342393 4.342443 2.727895 23 H 2.240167 2.692653 3.526982 3.527129 2.692547 21 22 23 21 C 0.000000 22 H 1.095345 0.000000 23 H 1.097076 1.764781 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1650780 0.9805119 0.6156779 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 438.4954712174 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000530 0.000000 0.000034 Rot= 1.000000 0.000000 0.000118 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.291594391366E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=8.03D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.24D-04 Max=3.22D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.86D-05 Max=6.84D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.34D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.70D-06 Max=3.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.90D-08 Max=8.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.14D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=4.07D-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 -0.000747515 0.000045638 -0.001252995 2 1 -0.000195704 -0.000070402 -0.000396134 3 6 -0.000750506 -0.000049895 -0.001250521 4 1 -0.000196184 0.000070483 -0.000395924 5 6 -0.000060945 -0.001163326 0.001830979 6 6 -0.000359585 -0.000321686 0.002361068 7 1 -0.000172359 0.000114771 0.000173276 8 6 -0.000347651 0.000319073 0.002364216 9 1 -0.000170887 -0.000115753 0.000173485 10 6 -0.000055779 0.001154123 0.001824782 11 8 -0.003045834 -0.000904527 -0.001878246 12 8 -0.003035564 0.000892469 -0.001877871 13 6 0.001293225 -0.000582042 -0.000482110 14 6 0.001246757 -0.000103514 -0.000275373 15 6 0.001260530 0.000115718 -0.000262196 16 6 0.001301598 0.000592531 -0.000476673 17 1 0.000150074 -0.000037209 -0.000047771 18 1 0.000115905 0.000104476 0.000269435 19 1 0.000117955 -0.000104483 0.000272084 20 1 0.000150281 0.000038267 -0.000047382 21 6 0.002747897 0.000005055 -0.000441103 22 1 0.000429500 0.000001060 0.000115367 23 1 0.000324792 -0.000000824 -0.000300393 ------------------------------------------------------------------- Cartesian Forces: Max 0.003045834 RMS 0.001001279 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 = 0.000002167 at pt 32 Maximum DWI gradient std dev = 0.028981774 at pt 35 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29438 NET REACTION COORDINATE UP TO THIS POINT = 4.01874 # 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 -2.203821 0.665080 0.373846 2 1 0 -3.020229 1.254732 0.805200 3 6 0 -2.203353 -0.666652 0.373749 4 1 0 -3.019351 -1.256938 0.805011 5 6 0 -1.094600 -1.482978 -0.205199 6 6 0 0.156549 -0.777598 -0.684007 7 1 0 0.413775 -1.162773 -1.696954 8 6 0 0.155971 0.777792 -0.683994 9 1 0 0.412795 1.163187 -1.696958 10 6 0 -1.095665 1.482259 -0.205048 11 8 0 -1.170000 -2.692342 -0.237623 12 8 0 -1.171979 2.691568 -0.237384 13 6 0 1.300923 -1.133082 0.344029 14 6 0 2.602759 -0.672128 -0.310345 15 6 0 2.602295 0.673740 -0.310486 16 6 0 1.300209 1.133990 0.343909 17 1 0 1.277734 -2.166863 0.704211 18 1 0 3.329440 -1.362676 -0.688031 19 1 0 3.328493 1.364699 -0.688354 20 1 0 1.276464 2.167783 0.704023 21 6 0 1.098602 0.000438 1.400941 22 1 0 0.118350 0.000152 1.889132 23 1 0 1.857105 0.000721 2.193447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095571 0.000000 3 C 1.331732 2.131936 0.000000 4 H 2.131935 2.511670 1.095572 0.000000 5 C 2.485925 3.496285 1.493621 2.185471 0.000000 6 C 2.961709 4.054629 2.588493 3.540238 1.513999 7 H 3.805401 4.888506 3.373916 4.249124 2.145474 8 C 2.588503 3.540256 2.961697 4.054619 2.627595 9 H 3.373873 4.249097 3.805308 4.888402 3.391132 10 C 1.493623 2.185478 2.485920 3.496282 2.965238 11 O 3.565805 4.482212 2.354786 2.562727 1.212145 12 O 2.354772 2.562714 3.565789 4.482194 4.175387 13 C 3.939228 4.958497 3.535307 4.346564 2.482461 14 C 5.035818 6.047745 4.854557 5.761436 3.786687 15 C 4.854600 5.761518 5.035780 6.047707 4.281303 16 C 3.535393 4.346671 3.939308 4.958604 3.589590 17 H 4.500031 5.494543 3.804971 4.393526 2.631102 18 H 5.988019 7.028432 5.676586 6.522845 4.451936 19 H 5.676640 6.522965 5.987969 7.028388 5.282656 20 H 3.805196 4.393798 4.500247 5.494810 4.447099 21 C 3.521743 4.346599 3.521795 4.346684 3.096829 22 H 2.851439 3.549585 2.851546 3.549755 2.838511 23 H 4.499271 5.223806 4.499333 5.223915 4.082576 6 7 8 9 10 6 C 0.000000 7 H 1.113816 0.000000 8 C 1.555390 2.204165 0.000000 9 H 2.204173 2.325960 1.113815 0.000000 10 C 2.627622 3.391222 1.514020 2.145473 0.000000 11 O 2.371758 2.641509 3.741561 4.415880 4.175390 12 O 3.741600 4.415983 2.371803 2.641555 1.212145 13 C 1.578866 2.225651 2.453403 3.198008 3.589587 14 C 2.476831 2.637246 2.868563 3.176007 4.281450 15 C 2.868375 3.175640 2.476861 2.637380 3.786784 16 C 2.453312 3.197812 1.578842 2.225644 2.482510 17 H 2.261474 2.742301 3.443321 4.195589 4.447007 18 H 3.226387 3.091761 3.827862 3.988075 5.282849 19 H 3.827621 3.987601 3.226356 3.091793 4.452031 20 H 3.443269 4.195417 2.261453 2.742234 2.631226 21 C 2.416570 3.379201 2.416565 3.379245 3.096741 22 H 2.688382 3.781492 2.688330 3.781454 2.838321 23 H 3.431823 4.309540 3.431816 4.309594 4.082473 11 12 13 14 15 11 O 0.000000 12 O 5.383910 0.000000 13 C 2.979106 4.591431 0.000000 14 C 4.280217 5.056523 1.528221 0.000000 15 C 5.056285 4.280435 2.320897 1.345868 0.000000 16 C 4.591397 2.979205 2.267073 2.320937 1.528232 17 H 2.674805 5.521961 1.094976 2.240368 3.294404 18 H 4.713368 6.074764 2.287518 1.071247 2.195056 19 H 6.074469 4.713620 3.378722 2.195050 1.071248 20 H 5.522019 2.674971 3.320528 3.294404 2.240363 21 C 3.883621 3.883533 1.562968 2.375570 2.375587 22 H 3.665032 3.664798 2.251676 3.385550 3.385562 23 H 4.725045 4.724928 2.239463 2.697721 2.697766 16 17 18 19 20 16 C 0.000000 17 H 3.320536 0.000000 18 H 3.378761 2.606636 0.000000 19 H 2.287516 4.314717 2.727375 0.000000 20 H 1.094977 4.334647 4.314704 2.606623 0.000000 21 C 1.562979 2.283576 3.346420 3.346457 2.283575 22 H 2.251687 2.728400 4.337069 4.337101 2.728431 23 H 2.239469 2.692938 3.511344 3.511438 2.692895 21 22 23 21 C 0.000000 22 H 1.095091 0.000000 23 H 1.096992 1.765184 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1640782 0.9740211 0.6119656 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 438.0535229309 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000461 0.000001 -0.000177 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.297689239517E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=8.11D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.24D-04 Max=3.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.84D-05 Max=6.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.69D-06 Max=3.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.96D-08 Max=8.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.16D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=4.34D-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 -0.000925477 0.000041371 -0.000783843 2 1 -0.000096548 -0.000041625 -0.000226146 3 6 -0.000927573 -0.000044156 -0.000781567 4 1 -0.000096843 0.000041673 -0.000225792 5 6 -0.000418869 -0.000464899 0.000652000 6 6 -0.000006399 -0.000128947 0.001601694 7 1 -0.000047739 0.000037385 0.000115916 8 6 -0.000002484 0.000127349 0.001601258 9 1 -0.000047047 -0.000037650 0.000115864 10 6 -0.000415305 0.000460334 0.000649966 11 8 -0.002093846 -0.000103812 -0.001248621 12 8 -0.002086271 0.000097828 -0.001248884 13 6 0.001094397 -0.000054065 0.000169590 14 6 0.000874299 -0.000005349 -0.000468571 15 6 0.000879210 0.000012220 -0.000461401 16 6 0.001096812 0.000058886 0.000172427 17 1 0.000120924 -0.000003205 0.000013104 18 1 0.000072096 0.000006894 -0.000029960 19 1 0.000072795 -0.000006617 -0.000028290 20 1 0.000120692 0.000003699 0.000013231 21 6 0.002319231 0.000002396 0.000355318 22 1 0.000264754 0.000000291 0.000106459 23 1 0.000249191 -0.000000001 -0.000063750 ------------------------------------------------------------------- Cartesian Forces: Max 0.002319231 RMS 0.000679899 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 = 0.000000188 at pt 32 Maximum DWI gradient std dev = 0.014565263 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30619 NET REACTION COORDINATE UP TO THIS POINT = 4.32493 # 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 -2.211915 0.665029 0.367238 2 1 0 -3.034455 1.254181 0.787484 3 6 0 -2.211459 -0.666617 0.367158 4 1 0 -3.033596 -1.256385 0.787326 5 6 0 -1.097881 -1.484163 -0.200931 6 6 0 0.157210 -0.778249 -0.670519 7 1 0 0.411404 -1.159936 -1.686251 8 6 0 0.156654 0.778428 -0.670511 9 1 0 0.410471 1.160321 -1.686258 10 6 0 -1.098923 1.483417 -0.200795 11 8 0 -1.182428 -2.692580 -0.245576 12 8 0 -1.184363 2.691775 -0.245338 13 6 0 1.310036 -1.133422 0.346836 14 6 0 2.608844 -0.672116 -0.315415 15 6 0 2.608404 0.673778 -0.315509 16 6 0 1.309328 1.134359 0.346736 17 1 0 1.289603 -2.167063 0.707191 18 1 0 3.334352 -1.362627 -0.695349 19 1 0 3.333461 1.364702 -0.695554 20 1 0 1.288300 2.168016 0.707015 21 6 0 1.118304 0.000452 1.405366 22 1 0 0.142289 0.000168 1.902000 23 1 0 1.884417 0.000726 2.190546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095572 0.000000 3 C 1.331645 2.131539 0.000000 4 H 2.131540 2.510566 1.095572 0.000000 5 C 2.486546 3.496542 1.493707 2.185298 0.000000 6 C 2.961881 4.055030 2.588402 3.540504 1.514622 7 H 3.798567 4.880703 3.367381 4.242158 2.142251 8 C 2.588417 3.540518 2.961903 4.055052 2.629388 9 H 3.367353 4.242137 3.798517 4.880643 3.387420 10 C 1.493711 2.185298 2.486554 3.496549 2.967580 11 O 3.564957 4.480417 2.353481 2.560540 1.212194 12 O 2.353468 2.560515 3.564950 4.480404 4.177069 13 C 3.954615 4.976888 3.552358 4.367642 2.494220 14 C 5.049128 6.064143 4.868394 5.778801 3.796359 15 C 4.868439 5.778869 5.049136 6.064152 4.290267 16 C 3.552442 4.367730 3.954727 4.977024 3.598785 17 H 4.516297 5.514420 3.824185 4.418801 2.644072 18 H 6.000130 7.043307 5.689408 6.539142 4.461380 19 H 5.689487 6.539263 6.000145 7.043326 5.291264 20 H 3.824385 4.419025 4.516520 5.514686 4.456078 21 C 3.551018 4.381669 3.551081 4.381768 3.113800 22 H 2.887874 3.592548 2.887988 3.592725 2.857198 23 H 4.532735 5.266406 4.532801 5.266517 4.100995 6 7 8 9 10 6 C 0.000000 7 H 1.114455 0.000000 8 C 1.556677 2.203152 0.000000 9 H 2.203161 2.320256 1.114453 0.000000 10 C 2.629380 3.387474 1.514634 2.142256 0.000000 11 O 2.374841 2.639099 3.744543 4.411092 4.177072 12 O 3.744551 4.411165 2.374868 2.639147 1.212193 13 C 1.578026 2.222990 2.453661 3.194361 3.598726 14 C 2.479491 2.635509 2.871134 3.173307 4.290338 15 C 2.871022 3.173051 2.479528 2.635638 3.796439 16 C 2.453620 3.194228 1.578016 2.222989 2.494254 17 H 2.260355 2.741187 3.443480 4.192011 4.455951 18 H 3.230534 3.092992 3.831775 3.987009 5.291359 19 H 3.831636 3.986690 3.230549 3.093078 4.461491 20 H 3.443463 4.191888 2.260344 2.741128 2.644168 21 C 2.416480 3.377026 2.416460 3.377048 3.113685 22 H 2.687752 3.780716 2.687696 3.780671 2.856989 23 H 3.431580 4.306560 3.431564 4.306598 4.100878 11 12 13 14 15 11 O 0.000000 12 O 5.384355 0.000000 13 C 2.999051 4.604870 0.000000 14 C 4.296615 5.070414 1.529144 0.000000 15 C 5.070273 4.296780 2.321730 1.345895 0.000000 16 C 4.604904 2.999098 2.267781 2.321753 1.529151 17 H 2.700902 5.534991 1.094847 2.240756 3.294774 18 H 4.729944 6.087649 2.288349 1.071222 2.195046 19 H 6.087468 4.730174 3.379563 2.195041 1.071222 20 H 5.535099 2.700993 3.321098 3.294776 2.240753 21 C 3.907864 3.907725 1.562983 2.373846 2.373853 22 H 3.690238 3.689961 2.251043 3.384197 3.384202 23 H 4.753328 4.753176 2.239525 2.693947 2.693969 16 17 18 19 20 16 C 0.000000 17 H 3.321100 0.000000 18 H 3.379586 2.606768 0.000000 19 H 2.288348 4.314907 2.727329 0.000000 20 H 1.094847 4.335079 4.314903 2.606759 0.000000 21 C 1.562988 2.283619 3.343928 3.343944 2.283621 22 H 2.251048 2.727781 4.335055 4.335068 2.727800 23 H 2.239529 2.693224 3.505629 3.505672 2.693208 21 22 23 21 C 0.000000 22 H 1.095103 0.000000 23 H 1.097013 1.765861 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1643602 0.9666311 0.6087434 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.6163889178 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000524 0.000001 -0.000126 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=915788. 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) = -0.301965432695E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=8.37D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.23D-04 Max=3.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=6.82D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=3.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.35D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.99D-08 Max=8.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.17D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=4.44D-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 -0.000718995 0.000016099 -0.000555890 2 1 -0.000066003 -0.000014240 -0.000136354 3 6 -0.000719573 -0.000016953 -0.000554643 4 1 -0.000066128 0.000014251 -0.000136123 5 6 -0.000309861 -0.000116542 0.000305441 6 6 0.000091966 -0.000051815 0.001166554 7 1 -0.000007041 0.000019423 0.000086478 8 6 0.000092990 0.000050282 0.001166101 9 1 -0.000006799 -0.000019633 0.000086431 10 6 -0.000308447 0.000114438 0.000304257 11 8 -0.001296684 0.000226714 -0.000925634 12 8 -0.001291784 -0.000228984 -0.000925780 13 6 0.000765489 -0.000002579 0.000342355 14 6 0.000395606 0.000001749 -0.000503601 15 6 0.000396562 0.000002106 -0.000500732 16 6 0.000765014 0.000004244 0.000343729 17 1 0.000086403 0.000001020 0.000028036 18 1 0.000015323 0.000000201 -0.000073323 19 1 0.000015594 0.000000255 -0.000072761 20 1 0.000086095 -0.000000829 0.000028169 21 6 0.001699739 0.000000718 0.000465612 22 1 0.000201882 0.000000044 0.000097702 23 1 0.000178651 0.000000033 -0.000036024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001699739 RMS 0.000473504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 71 Maximum DWI gradient std dev = 0.012384352 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30934 NET REACTION COORDINATE UP TO THIS POINT = 4.63427 # 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 -2.220444 0.664941 0.360631 2 1 0 -3.047816 1.254371 0.770856 3 6 0 -2.219990 -0.666535 0.360565 4 1 0 -3.046961 -1.256572 0.770725 5 6 0 -1.101094 -1.483796 -0.197588 6 6 0 0.158583 -0.778542 -0.656556 7 1 0 0.411190 -1.157492 -1.674510 8 6 0 0.158034 0.778701 -0.656554 9 1 0 0.410282 1.157847 -1.674521 10 6 0 -1.102123 1.483034 -0.197467 11 8 0 -1.193160 -2.691166 -0.254187 12 8 0 -1.195054 2.690343 -0.253950 13 6 0 1.318731 -1.133637 0.351629 14 6 0 2.612565 -0.672109 -0.322179 15 6 0 2.612127 0.673814 -0.322248 16 6 0 1.318010 1.134586 0.351544 17 1 0 1.301126 -2.167060 0.712222 18 1 0 3.334893 -1.362658 -0.708042 19 1 0 3.334007 1.364789 -0.708186 20 1 0 1.299777 2.168025 0.712063 21 6 0 1.138517 0.000456 1.411753 22 1 0 0.167314 0.000166 1.917763 23 1 0 1.912941 0.000730 2.188822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095562 0.000000 3 C 1.331476 2.131552 0.000000 4 H 2.131554 2.510943 1.095562 0.000000 5 C 2.486287 3.496451 1.493780 2.185328 0.000000 6 C 2.962783 4.056012 2.589342 3.541349 1.514867 7 H 3.793225 4.874589 3.362392 4.236484 2.138872 8 C 2.589355 3.541360 2.962809 4.056039 2.629628 9 H 3.362368 4.236464 3.793189 4.874544 3.382878 10 C 1.493783 2.185327 2.486297 3.496459 2.966830 11 O 3.563253 4.478585 2.351900 2.558336 1.212198 12 O 2.351890 2.558313 3.563251 4.478578 4.175577 13 C 3.969977 4.994503 3.569427 4.387484 2.505954 14 C 5.060820 6.078319 4.880549 5.793640 3.803370 15 C 4.880588 5.793692 5.060842 6.078343 4.296374 16 C 3.569497 4.387552 3.970084 4.994630 3.606874 17 H 4.532692 5.533798 3.843631 4.442777 2.658057 18 H 6.009574 7.055136 5.699406 6.551798 4.466902 19 H 5.699480 6.551902 6.009608 7.055172 5.295778 20 H 3.843789 4.442948 4.532885 5.534025 4.464016 21 C 3.581761 4.416835 3.581821 4.416929 3.131907 22 H 2.927110 3.636686 2.927213 3.636846 2.878492 23 H 4.568187 5.309553 4.568248 5.309655 4.121066 6 7 8 9 10 6 C 0.000000 7 H 1.115188 0.000000 8 C 1.557243 2.202083 0.000000 9 H 2.202091 2.315340 1.115186 0.000000 10 C 2.629614 3.382921 1.514873 2.138880 0.000000 11 O 2.376393 2.635035 3.745344 4.404915 4.175578 12 O 3.745342 4.404980 2.376407 2.635085 1.212197 13 C 1.577490 2.220235 2.453709 3.190840 3.606800 14 C 2.478944 2.628774 2.870780 3.166641 4.296406 15 C 2.870710 3.166453 2.478978 2.628887 3.803427 16 C 2.453691 3.190744 1.577486 2.220237 2.505968 17 H 2.259854 2.740019 3.443503 4.188693 4.463891 18 H 3.229982 3.086129 3.831514 3.979996 5.295825 19 H 3.831429 3.979767 3.230011 3.086226 4.466998 20 H 3.443500 4.188602 2.259847 2.739971 2.658117 21 C 2.417646 3.375629 2.417624 3.375643 3.131788 22 H 2.689532 3.782073 2.689482 3.782032 2.878292 23 H 3.432378 4.303728 3.432361 4.303757 4.120949 11 12 13 14 15 11 O 0.000000 12 O 5.381510 0.000000 13 C 3.017036 4.616131 0.000000 14 C 4.308684 5.080227 1.530043 0.000000 15 C 5.080151 4.308791 2.322469 1.345923 0.000000 16 C 4.616196 3.017035 2.268223 2.322482 1.530047 17 H 2.725820 5.546059 1.094669 2.241592 3.295362 18 H 4.740694 6.095362 2.289162 1.071217 2.195096 19 H 6.095254 4.740867 3.380337 2.195093 1.071217 20 H 5.546180 2.725836 3.321331 3.295364 2.241589 21 C 3.931527 3.931363 1.562852 2.373116 2.373119 22 H 3.716386 3.716106 2.250344 3.383570 3.383572 23 H 4.781471 4.781297 2.239453 2.692083 2.692095 16 17 18 19 20 16 C 0.000000 17 H 3.321331 0.000000 18 H 3.380350 2.607761 0.000000 19 H 2.289162 4.315567 2.727447 0.000000 20 H 1.094669 4.335084 4.315566 2.607755 0.000000 21 C 1.562854 2.283399 3.343004 3.343011 2.283401 22 H 2.250346 2.726853 4.334247 4.334253 2.726866 23 H 2.239456 2.693321 3.503226 3.503247 2.693316 21 22 23 21 C 0.000000 22 H 1.095118 0.000000 23 H 1.097074 1.766548 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1652638 0.9597867 0.6061573 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.2444964031 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000511 0.000000 -0.000106 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.304898231086E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=8.52D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.23D-04 Max=3.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=6.78D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.67D-06 Max=3.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.99D-08 Max=8.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.17D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-09 Max=4.46D-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 -0.000461146 0.000014613 -0.000358787 2 1 -0.000034320 -0.000009150 -0.000087744 3 6 -0.000461095 -0.000014669 -0.000358018 4 1 -0.000034368 0.000009149 -0.000087585 5 6 -0.000195605 -0.000059193 0.000172652 6 6 0.000065772 -0.000025623 0.000783077 7 1 0.000000690 0.000011225 0.000058674 8 6 0.000065841 0.000024501 0.000782850 9 1 0.000000770 -0.000011361 0.000058651 10 6 -0.000195167 0.000058184 0.000171897 11 8 -0.000699669 0.000240338 -0.000646629 12 8 -0.000696898 -0.000240877 -0.000646879 13 6 0.000473232 0.000012348 0.000295881 14 6 0.000126644 -0.000001438 -0.000383546 15 6 0.000126367 0.000003599 -0.000382539 16 6 0.000472233 -0.000012007 0.000296726 17 1 0.000055320 0.000002360 0.000023642 18 1 -0.000015536 0.000005044 -0.000059424 19 1 -0.000015500 -0.000004719 -0.000059270 20 1 0.000055080 -0.000002307 0.000023781 21 6 0.001111120 0.000000005 0.000367186 22 1 0.000148665 -0.000000035 0.000068862 23 1 0.000107571 0.000000012 -0.000033458 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111120 RMS 0.000304218 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 = 0.000000065 at pt 70 Maximum DWI gradient std dev = 0.016908774 at pt 73 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31022 NET REACTION COORDINATE UP TO THIS POINT = 4.94449 # 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 -2.228803 0.664882 0.354061 2 1 0 -3.060621 1.254679 0.754596 3 6 0 -2.228347 -0.666474 0.354010 4 1 0 -3.059761 -1.256873 0.754497 5 6 0 -1.104156 -1.483159 -0.194477 6 6 0 0.159970 -0.778662 -0.642198 7 1 0 0.411630 -1.155068 -1.662202 8 6 0 0.159421 0.778803 -0.642198 9 1 0 0.410741 1.155396 -1.662214 10 6 0 -1.105180 1.482389 -0.194371 11 8 0 -1.202301 -2.689407 -0.263433 12 8 0 -1.204161 2.688574 -0.263203 13 6 0 1.326846 -1.133821 0.357452 14 6 0 2.614497 -0.672105 -0.329830 15 6 0 2.614050 0.673851 -0.329881 16 6 0 1.326105 1.134773 0.357385 17 1 0 1.312186 -2.166991 0.718312 18 1 0 3.332565 -1.362702 -0.723440 19 1 0 3.331660 1.364892 -0.723546 20 1 0 1.310784 2.167955 0.718185 21 6 0 1.158836 0.000452 1.419105 22 1 0 0.193029 0.000151 1.935320 23 1 0 1.942143 0.000730 2.187339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095542 0.000000 3 C 1.331356 2.131661 0.000000 4 H 2.131662 2.511553 1.095541 0.000000 5 C 2.485921 3.496321 1.493860 2.185440 0.000000 6 C 2.963543 4.056812 2.590188 3.542049 1.514855 7 H 3.788062 4.868709 3.357576 4.230999 2.135291 8 C 2.590198 3.542057 2.963561 4.056830 2.629364 9 H 3.357553 4.230980 3.788028 4.868668 3.378038 10 C 1.493862 2.185439 2.485928 3.496326 2.965548 11 O 3.561777 4.477226 2.350800 2.557047 1.212196 12 O 2.350795 2.557032 3.561777 4.477223 4.173498 13 C 3.984718 5.011240 3.585781 4.406259 2.517228 14 C 5.070778 6.090603 4.890890 5.806456 3.808479 15 C 4.890918 5.806492 5.070797 6.090624 4.300707 16 C 3.585830 4.406305 3.984800 5.011336 3.614455 17 H 4.548712 5.552529 3.862595 4.465819 2.671988 18 H 6.016719 7.064567 5.706958 6.561809 4.469766 19 H 5.707013 6.561883 6.016748 7.064597 5.297903 20 H 3.862705 4.465936 4.548853 5.552696 4.471635 21 C 3.612739 4.451795 3.612786 4.451869 3.150537 22 H 2.967746 3.681602 2.967827 3.681726 2.901540 23 H 4.604214 5.352830 4.604263 5.352910 4.141849 6 7 8 9 10 6 C 0.000000 7 H 1.115985 0.000000 8 C 1.557465 2.200880 0.000000 9 H 2.200886 2.310464 1.115982 0.000000 10 C 2.629354 3.378079 1.514859 2.135299 0.000000 11 O 2.377013 2.629739 3.745160 4.397841 4.173497 12 O 3.745160 4.397905 2.377020 2.629787 1.212196 13 C 1.577034 2.217448 2.453632 3.187289 3.614389 14 C 2.476617 2.619369 2.868816 3.157776 4.300719 15 C 2.868770 3.157638 2.476642 2.619459 3.808512 16 C 2.453624 3.187219 1.577032 2.217452 2.517224 17 H 2.259656 2.738949 3.443480 4.185423 4.471534 18 H 3.226927 3.075101 3.829031 3.969782 5.297927 19 H 3.828976 3.969616 3.226952 3.075183 4.469830 20 H 3.443482 4.185356 2.259651 2.738915 2.672011 21 C 2.419447 3.374611 2.419428 3.374621 3.150430 22 H 2.692813 3.784770 2.692773 3.784738 2.901372 23 H 3.433638 4.300849 3.433624 4.300872 4.141742 11 12 13 14 15 11 O 0.000000 12 O 5.377981 0.000000 13 C 3.033469 4.626221 0.000000 14 C 4.317622 5.087314 1.530876 0.000000 15 C 5.087283 4.317672 2.323144 1.345957 0.000000 16 C 4.626294 3.033426 2.268593 2.323150 1.530877 17 H 2.749434 5.556247 1.094475 2.242610 3.296050 18 H 4.747290 6.099717 2.289895 1.071202 2.195154 19 H 6.099659 4.747392 3.381035 2.195152 1.071202 20 H 5.556359 2.749385 3.321462 3.296050 2.242608 21 C 3.954901 3.954734 1.562661 2.372774 2.372776 22 H 3.743686 3.743429 2.249689 3.383244 3.383245 23 H 4.809433 4.809251 2.239259 2.690893 2.690901 16 17 18 19 20 16 C 0.000000 17 H 3.321461 0.000000 18 H 3.381042 2.609111 0.000000 19 H 2.289895 4.316413 2.727594 0.000000 20 H 1.094476 4.334945 4.316412 2.609107 0.000000 21 C 1.562662 2.283075 3.342721 3.342725 2.283078 22 H 2.249690 2.725825 4.333942 4.333946 2.725833 23 H 2.239261 2.693306 3.502121 3.502134 2.693305 21 22 23 21 C 0.000000 22 H 1.095107 0.000000 23 H 1.097157 1.767176 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1661254 0.9536070 0.6039553 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.9145494817 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000481 0.000000 -0.000097 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.306616377972E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=8.58D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.65D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=3.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.81D-05 Max=6.74D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.67D-06 Max=3.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.99D-08 Max=8.56D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.17D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-09 Max=4.47D-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 -0.000213704 0.000016361 -0.000175206 2 1 -0.000003767 -0.000009006 -0.000047400 3 6 -0.000213581 -0.000016226 -0.000174766 4 1 -0.000003820 0.000008991 -0.000047293 5 6 -0.000104423 -0.000073803 0.000077949 6 6 0.000020284 -0.000018967 0.000400291 7 1 0.000000226 0.000005408 0.000030358 8 6 0.000020227 0.000018441 0.000400293 9 1 0.000000258 -0.000005460 0.000030356 10 6 -0.000104355 0.000073333 0.000077525 11 8 -0.000284621 0.000178987 -0.000330957 12 8 -0.000283487 -0.000178902 -0.000331423 13 6 0.000232432 0.000022069 0.000160216 14 6 0.000009075 -0.000004242 -0.000191077 15 6 0.000008794 0.000005252 -0.000190586 16 6 0.000231831 -0.000022148 0.000160872 17 1 0.000028213 0.000003096 0.000011181 18 1 -0.000024617 0.000009262 -0.000025698 19 1 -0.000024620 -0.000009098 -0.000025632 20 1 0.000028089 -0.000003086 0.000011304 21 6 0.000549567 -0.000000210 0.000185188 22 1 0.000094990 -0.000000042 0.000029244 23 1 0.000037010 -0.000000011 -0.000034740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549567 RMS 0.000150255 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 = 0.000000094 at pt 47 Maximum DWI gradient std dev = 0.033111931 at pt 147 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31052 NET REACTION COORDINATE UP TO THIS POINT = 5.25501 # 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 -2.236192 0.664862 0.348604 2 1 0 -3.071791 1.254962 0.740639 3 6 0 -2.235732 -0.666427 0.348574 4 1 0 -3.070922 -1.257122 0.740583 5 6 0 -1.107058 -1.482577 -0.191665 6 6 0 0.161230 -0.778712 -0.628080 7 1 0 0.412312 -1.152624 -1.650026 8 6 0 0.160690 0.778848 -0.628050 9 1 0 0.411507 1.152975 -1.649983 10 6 0 -1.108083 1.481818 -0.191598 11 8 0 -1.210606 -2.687566 -0.273658 12 8 0 -1.212463 2.686739 -0.273530 13 6 0 1.334309 -1.134004 0.363585 14 6 0 2.615399 -0.672087 -0.337389 15 6 0 2.614934 0.673905 -0.337367 16 6 0 1.333526 1.134916 0.363623 17 1 0 1.322580 -2.166931 0.724666 18 1 0 3.328857 -1.362713 -0.739168 19 1 0 3.327915 1.365037 -0.739123 20 1 0 1.321085 2.167822 0.724739 21 6 0 1.178473 0.000384 1.426666 22 1 0 0.218339 0.000044 1.953276 23 1 0 1.970668 0.000644 2.185860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095506 0.000000 3 C 1.331289 2.131770 0.000000 4 H 2.131770 2.512084 1.095506 0.000000 5 C 2.485625 3.496210 1.493943 2.185561 0.000000 6 C 2.964026 4.057295 2.590731 3.542445 1.514740 7 H 3.783167 4.863201 3.353048 4.225974 2.131706 8 C 2.590732 3.542446 2.964026 4.057295 2.629004 9 H 3.353046 4.225972 3.783164 4.863197 3.373258 10 C 1.493943 2.185561 2.485625 3.496210 2.964395 11 O 3.560591 4.476196 2.350119 2.556488 1.212206 12 O 2.350119 2.556487 3.560592 4.476197 4.171452 13 C 3.998077 5.026235 3.600561 4.423046 2.527860 14 C 5.078972 6.100802 4.899392 5.817090 3.812455 15 C 4.899394 5.817092 5.078972 6.100803 4.304053 16 C 3.600564 4.423049 3.998082 5.026241 3.621611 17 H 4.563478 5.569569 3.880018 4.486743 2.685357 18 H 6.021967 7.071799 5.712499 6.569474 4.471182 19 H 5.712502 6.569478 6.021967 7.071800 5.298830 20 H 3.880024 4.486750 4.563486 5.569579 4.478961 21 C 3.641934 4.484344 3.641938 4.484349 3.168883 22 H 3.006938 3.724280 3.006944 3.724288 2.924999 23 H 4.638359 5.393364 4.638362 5.393369 4.162328 6 7 8 9 10 6 C 0.000000 7 H 1.116794 0.000000 8 C 1.557560 2.199622 0.000000 9 H 2.199622 2.305599 1.116793 0.000000 10 C 2.629004 3.373262 1.514741 2.131708 0.000000 11 O 2.377241 2.623795 3.744606 4.390362 4.171451 12 O 3.744608 4.390370 2.377242 2.623802 1.212206 13 C 1.576624 2.214735 2.453513 3.183754 3.621606 14 C 2.473624 2.609123 2.866233 3.148157 4.304054 15 C 2.866230 3.148147 2.473625 2.609130 3.812457 16 C 2.453512 3.183749 1.576624 2.214735 2.527858 17 H 2.259604 2.737986 3.443464 4.182199 4.478954 18 H 3.222927 3.062685 3.825692 3.958434 5.298833 19 H 3.825687 3.958421 3.222928 3.062690 4.471185 20 H 3.443464 4.182194 2.259602 2.737983 2.685355 21 C 2.421518 3.373791 2.421517 3.373791 3.168874 22 H 2.696872 3.788147 2.696869 3.788145 2.924984 23 H 3.435072 4.297968 3.435071 4.297970 4.162319 11 12 13 14 15 11 O 0.000000 12 O 5.374306 0.000000 13 C 3.048970 4.635735 0.000000 14 C 4.324874 5.092967 1.531641 0.000000 15 C 5.092966 4.324874 2.323762 1.345992 0.000000 16 C 4.635742 3.048963 2.268920 2.323763 1.531641 17 H 2.772136 5.566054 1.094283 2.243636 3.296732 18 H 4.751701 6.102333 2.290545 1.071174 2.195210 19 H 6.102329 4.751705 3.381662 2.195209 1.071173 20 H 5.566062 2.772125 3.321546 3.296733 2.243636 21 C 3.977923 3.977907 1.562454 2.372522 2.372522 22 H 3.771520 3.771497 2.249128 3.383017 3.383017 23 H 4.836963 4.836944 2.238989 2.689801 2.689802 16 17 18 19 20 16 C 0.000000 17 H 3.321546 0.000000 18 H 3.381663 2.610503 0.000000 19 H 2.290544 4.317273 2.727750 0.000000 20 H 1.094283 4.334754 4.317274 2.610503 0.000000 21 C 1.562454 2.282723 3.342607 3.342606 2.282723 22 H 2.249127 2.724814 4.333785 4.333784 2.724814 23 H 2.238989 2.693230 3.501315 3.501316 2.693231 21 22 23 21 C 0.000000 22 H 1.095069 0.000000 23 H 1.097247 1.767698 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1667737 0.9480246 0.6020509 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.6169045541 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000466 -0.000001 -0.000045 Rot= 1.000000 -0.000001 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = -0.307168638124E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=8.60D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.65D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=3.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.80D-05 Max=6.70D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.66D-06 Max=3.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=8.00D-08 Max=8.56D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.18D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-09 Max=4.48D-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 0.000004206 0.000014682 -0.000002066 2 1 0.000018422 -0.000007240 -0.000008699 3 6 0.000004212 -0.000014594 -0.000002074 4 1 0.000018350 0.000007193 -0.000008667 5 6 -0.000021294 -0.000097272 -0.000006736 6 6 -0.000015668 -0.000018469 0.000021115 7 1 -0.000001311 -0.000000061 0.000002424 8 6 -0.000016006 0.000018565 0.000021203 9 1 -0.000001348 0.000000104 0.000002358 10 6 -0.000021349 0.000098095 -0.000006869 11 8 0.000018455 0.000129058 -0.000000702 12 8 0.000018720 -0.000130128 -0.000000758 13 6 0.000026389 0.000026747 -0.000001203 14 6 -0.000027316 -0.000005172 0.000018135 15 6 -0.000027310 0.000005140 0.000018199 16 6 0.000026657 -0.000026874 -0.000001069 17 1 0.000003844 0.000003047 -0.000003136 18 1 -0.000019505 0.000010651 0.000011380 19 1 -0.000019317 -0.000010463 0.000011289 20 1 0.000003918 -0.000003007 -0.000003081 21 6 0.000017471 -0.000000001 -0.000015890 22 1 0.000038162 -0.000000032 -0.000012668 23 1 -0.000028382 0.000000034 -0.000032486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130128 RMS 0.000031452 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 = 0.000000070 at pt 195 Maximum DWI gradient std dev = 0.175588828 at pt 319 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29592 NET REACTION COORDINATE UP TO THIS POINT = 5.55093 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000289 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.201366 0.665816 0.405898 2 1 0 -2.991325 1.263599 0.867549 3 6 0 -2.200863 -0.667346 0.405789 4 1 0 -2.990367 -1.265803 0.867347 5 6 0 -1.106506 -1.465716 -0.242123 6 6 0 -0.039860 -0.690672 -0.932191 7 1 0 0.504806 -1.249491 -1.698739 8 6 0 -0.040134 0.690937 -0.931881 9 1 0 0.503748 1.250252 -1.698678 10 6 0 -1.107628 1.465101 -0.241857 11 8 0 -1.128208 -2.678962 -0.214124 12 8 0 -1.130284 2.678316 -0.213894 13 6 0 1.513449 -1.159890 0.531105 14 6 0 2.561842 -0.711218 -0.274595 15 6 0 2.561171 0.712641 -0.274893 16 6 0 1.512198 1.160694 0.530508 17 1 0 1.257897 -2.183586 0.751050 18 1 0 3.211816 -1.327161 -0.871921 19 1 0 3.210604 1.328956 -0.872420 20 1 0 1.256387 2.184306 0.750662 21 6 0 1.081205 0.000357 1.411608 22 1 0 0.032800 -0.000153 1.736300 23 1 0 1.681479 0.000956 2.349501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092933 0.000000 3 C 1.333162 2.136961 0.000000 4 H 2.136962 2.529402 1.092933 0.000000 5 C 2.482353 3.497582 1.501600 2.195409 0.000000 6 C 2.881432 3.971069 2.541785 3.503514 1.488160 7 H 3.926991 5.012424 3.476862 4.336046 2.182844 8 C 2.541891 3.503630 2.881500 3.971137 2.502812 9 H 3.476845 4.336040 3.926943 5.012371 3.477205 10 C 1.501568 2.195382 2.482325 3.497553 2.930817 11 O 3.567020 4.492773 2.362515 2.575701 1.213763 12 O 2.362524 2.575737 3.567016 4.492780 4.144197 13 C 4.141103 5.126353 3.748922 4.517592 2.748741 14 C 5.004742 6.003504 4.811258 5.695491 3.745277 15 C 4.811177 5.695520 5.004464 6.003210 4.265931 16 C 3.748465 4.517290 4.140544 5.125860 3.788483 17 H 4.494966 5.472893 3.792256 4.347827 2.663106 18 H 5.908242 6.943829 5.600446 6.441731 4.366205 19 H 5.600292 6.441715 5.907877 6.943458 5.181207 20 H 3.792193 4.347921 4.494823 5.472822 4.459994 21 C 3.497079 4.298521 3.497066 4.298498 3.109707 22 H 2.684210 3.390742 2.684149 3.390647 2.712942 23 H 4.392735 5.062169 4.392861 5.062372 4.079278 6 7 8 9 10 6 C 0.000000 7 H 1.093862 0.000000 8 C 1.381610 2.156454 0.000000 9 H 2.156432 2.499743 1.093900 0.000000 10 C 2.502808 3.477277 1.488290 2.182893 0.000000 11 O 2.377692 2.629488 3.613212 4.506208 4.144207 12 O 3.613179 4.506213 2.377732 2.629451 1.213749 13 C 2.184987 2.448998 2.824803 3.435144 3.789208 14 C 2.683599 2.559163 3.027927 3.179799 4.266432 15 C 3.027654 3.178983 2.683075 2.559136 3.745313 16 C 2.824169 3.434148 2.183802 2.448319 2.748217 17 H 2.597357 2.727846 3.574917 4.284992 4.460324 18 H 3.313932 2.831530 3.827727 3.828866 5.181824 19 H 3.827269 3.827863 3.313292 2.831248 4.366151 20 H 3.574598 4.284320 2.596549 2.727304 2.662877 21 C 2.688438 3.401266 2.688167 3.401407 3.109728 22 H 2.757343 3.685530 2.757194 3.685700 2.713052 23 H 3.769729 4.397320 3.769283 4.397220 4.078967 11 12 13 14 15 11 O 0.000000 12 O 5.357279 0.000000 13 C 3.137085 4.719765 0.000000 14 C 4.182361 5.012426 1.396276 0.000000 15 C 5.011804 4.182635 2.292101 1.423859 0.000000 16 C 4.719024 3.136881 2.320585 2.292160 1.396341 17 H 2.621155 5.502056 1.077792 2.218127 3.337547 18 H 4.593025 5.943962 2.209278 1.076406 2.222740 19 H 5.943236 4.593227 3.323338 2.222746 1.076404 20 H 5.501680 2.621185 3.361240 3.337578 2.218113 21 C 3.834483 3.834632 1.519307 2.354125 2.354131 22 H 3.511141 3.511441 2.233788 3.308379 3.308419 23 H 4.652793 4.652447 2.163877 2.857991 2.857936 16 17 18 19 20 16 C 0.000000 17 H 3.361179 0.000000 18 H 3.323392 2.680541 0.000000 19 H 2.209321 4.334360 2.656118 0.000000 20 H 1.077816 4.367893 4.334383 2.680482 0.000000 21 C 1.519366 2.288486 3.393569 3.393567 2.288486 22 H 2.233858 2.690532 4.320870 4.320925 2.690820 23 H 2.163882 2.739834 3.805704 3.805598 2.739344 21 22 23 21 C 0.000000 22 H 1.097534 0.000000 23 H 1.113541 1.759023 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1336195 0.9409809 0.6120825 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.3914455651 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= -0.004996 -0.000002 -0.001165 Rot= 1.000000 0.000001 0.000337 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.474566019616E-01 A.U. after 18 cycles NFock= 17 Conv=0.99D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.33D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.33D-03 Max=3.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.08D-04 Max=6.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.25D-04 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=3.36D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.09D-06 Max=3.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.28D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.79D-07 Max=2.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=4.13D-08 Max=4.76D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.90D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.65D-09 Max=3.16D-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 -0.000278980 0.000024242 0.000389350 2 1 -0.000027487 -0.000003067 0.000048785 3 6 -0.000279965 -0.000025938 0.000388898 4 1 -0.000027216 0.000003377 0.000048417 5 6 -0.000797658 -0.000094123 -0.000010139 6 6 -0.007168555 0.002058987 -0.007832469 7 1 0.000251389 -0.000004240 0.000410434 8 6 -0.007202578 -0.002057228 -0.007861463 9 1 0.000253415 0.000003303 0.000418462 10 6 -0.000782948 0.000087444 -0.000012457 11 8 0.000569422 0.000427248 0.000066692 12 8 0.000569622 -0.000424327 0.000066837 13 6 0.008467644 -0.001773654 0.006184374 14 6 -0.000969656 -0.002793742 0.001123587 15 6 -0.000976773 0.002794618 0.001130234 16 6 0.008497104 0.001781960 0.006209269 17 1 0.000102698 0.000057140 0.000155882 18 1 -0.000207915 0.000098120 -0.000212770 19 1 -0.000207317 -0.000098669 -0.000212214 20 1 0.000091202 -0.000062265 0.000143445 21 6 0.000445155 0.000001706 -0.000394521 22 1 0.000000926 0.000000388 -0.000435318 23 1 -0.000321532 -0.000001279 0.000186686 ------------------------------------------------------------------- Cartesian Forces: Max 0.008497104 RMS 0.002654318 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 = 0.000019708 at pt 1 Maximum DWI gradient std dev = 0.024247953 at pt 22 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31057 NET REACTION COORDINATE UP TO THIS POINT = 0.31057 # 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 -2.202094 0.665834 0.406831 2 1 0 -2.991930 1.263435 0.869051 3 6 0 -2.201595 -0.667367 0.406720 4 1 0 -2.990980 -1.265636 0.868846 5 6 0 -1.108367 -1.465815 -0.242430 6 6 0 -0.055161 -0.685022 -0.948593 7 1 0 0.512703 -1.252236 -1.691878 8 6 0 -0.055500 0.685276 -0.948337 9 1 0 0.511694 1.253019 -1.691764 10 6 0 -1.109474 1.465192 -0.242171 11 8 0 -1.127307 -2.678464 -0.213932 12 8 0 -1.129381 2.677819 -0.213700 13 6 0 1.531814 -1.163124 0.543890 14 6 0 2.559513 -0.716954 -0.271843 15 6 0 2.558839 0.718379 -0.272130 16 6 0 1.530618 1.163944 0.543343 17 1 0 1.260402 -2.183813 0.755665 18 1 0 3.207630 -1.325626 -0.877968 19 1 0 3.206426 1.327415 -0.878455 20 1 0 1.258700 2.184519 0.755098 21 6 0 1.082316 0.000360 1.410799 22 1 0 0.031766 -0.000139 1.725804 23 1 0 1.673775 0.000920 2.355450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092985 0.000000 3 C 1.333201 2.136908 0.000000 4 H 2.136908 2.529071 1.092984 0.000000 5 C 2.482278 3.497428 1.501353 2.195276 0.000000 6 C 2.875988 3.965466 2.538575 3.501318 1.489142 7 H 3.931119 5.016913 3.480460 4.339733 2.185036 8 C 2.538647 3.501399 2.876030 3.965508 2.496803 9 H 3.480450 4.339731 3.931089 5.016879 3.480981 10 C 1.501331 2.195259 2.482257 3.497406 2.931007 11 O 3.567190 4.493133 2.363010 2.577163 1.213132 12 O 2.363019 2.577193 3.567189 4.493139 4.143787 13 C 4.160041 5.143751 3.768678 4.535611 2.771367 14 C 5.004558 6.003507 4.809475 5.692995 3.743661 15 C 4.809390 5.693015 5.004285 6.003219 4.268488 16 C 3.768273 4.535352 4.159540 5.143312 3.807533 17 H 4.497894 5.475282 3.795629 4.350875 2.668854 18 H 5.906076 6.941892 5.598522 6.440320 4.364790 19 H 5.598369 6.440302 5.905719 6.941528 5.179198 20 H 3.795364 4.350774 4.497584 5.475060 4.463519 21 C 3.498307 4.299806 3.498300 4.299790 3.111579 22 H 2.678309 3.387238 2.678260 3.387160 2.705929 23 H 4.388803 5.056890 4.388924 5.057084 4.079290 6 7 8 9 10 6 C 0.000000 7 H 1.093927 0.000000 8 C 1.370298 2.151665 0.000000 9 H 2.151659 2.505256 1.093949 0.000000 10 C 2.496804 3.481024 1.489229 2.185068 0.000000 11 O 2.379713 2.628323 3.605949 4.508533 4.143791 12 O 3.605928 4.508524 2.379736 2.628280 1.213125 13 C 2.230376 2.458697 2.857077 3.446236 3.808193 14 C 2.701024 2.548031 3.043384 3.176560 4.268970 15 C 3.043047 3.175797 2.700578 2.547942 3.743681 16 C 2.856438 3.445329 2.229350 2.458016 2.770896 17 H 2.623275 2.723483 3.587045 4.285124 4.463992 18 H 3.325834 2.816109 3.833627 3.818344 5.179796 19 H 3.833115 3.817381 3.325264 2.815774 4.364725 20 H 3.586511 4.284331 2.622316 2.722654 2.668374 21 C 2.707458 3.394122 2.707260 3.394210 3.111589 22 H 2.762068 3.671458 2.761963 3.671581 2.706021 23 H 3.791627 4.393104 3.791273 4.392964 4.078995 11 12 13 14 15 11 O 0.000000 12 O 5.356284 0.000000 13 C 3.153010 4.733788 0.000000 14 C 4.176543 5.013562 1.385876 0.000000 15 C 5.012943 4.176816 2.293626 1.435333 0.000000 16 C 4.733088 3.152860 2.327068 2.293672 1.385916 17 H 2.624110 5.503290 1.077181 2.212495 3.341410 18 H 4.589422 5.939570 2.203735 1.076069 2.228435 19 H 5.938846 4.589631 3.321171 2.228434 1.076068 20 H 5.502786 2.623899 3.365399 3.341447 2.212494 21 C 3.833834 3.833978 1.518971 2.351155 2.351153 22 H 3.504204 3.504483 2.235978 3.300594 3.300623 23 H 4.650472 4.650162 2.157985 2.864008 2.863959 16 17 18 19 20 16 C 0.000000 17 H 3.365349 0.000000 18 H 3.321212 2.682711 0.000000 19 H 2.203761 4.334291 2.653041 0.000000 20 H 1.077197 4.368332 4.334322 2.682678 0.000000 21 C 1.519007 2.287253 3.393177 3.393170 2.287270 22 H 2.236037 2.686848 4.315398 4.315441 2.687074 23 H 2.157974 2.739207 3.816730 3.816641 2.738890 21 22 23 21 C 0.000000 22 H 1.096761 0.000000 23 H 1.114536 1.758594 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1308752 0.9371430 0.6110782 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.0547682121 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000025 0.000000 0.000092 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.448428510204E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.28D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.34D-03 Max=3.25D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.85D-04 Max=5.42D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.15D-04 Max=1.25D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.56D-05 Max=3.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.76D-06 Max=3.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.65D-07 Max=1.14D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.85D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.65D-08 Max=6.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.23D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.62D-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 -0.000571167 0.000034156 0.000782819 2 1 -0.000043346 -0.000011457 0.000099554 3 6 -0.000573270 -0.000035213 0.000781338 4 1 -0.000043721 0.000011516 0.000099362 5 6 -0.001589287 -0.000012386 -0.000469614 6 6 -0.011289553 0.002835758 -0.012323909 7 1 0.000329308 -0.000061495 0.000470338 8 6 -0.011316909 -0.002846106 -0.012349660 9 1 0.000329204 0.000060996 0.000471672 10 6 -0.001586754 0.000009147 -0.000475940 11 8 0.000989245 0.000532024 0.000242015 12 8 0.000990874 -0.000532031 0.000244273 13 6 0.012906988 -0.002596819 0.009863509 14 6 -0.001000992 -0.003508624 0.001627285 15 6 -0.000998782 0.003509920 0.001631503 16 6 0.012933961 0.002612732 0.009888601 17 1 0.000247985 -0.000004858 0.000372454 18 1 -0.000275395 0.000115840 -0.000358575 19 1 -0.000275071 -0.000116136 -0.000358292 20 1 0.000245004 0.000003223 0.000369030 21 6 0.001180692 0.000000825 -0.000270076 22 1 -0.000027352 0.000000694 -0.000733723 23 1 -0.000561661 -0.000001704 0.000396035 ------------------------------------------------------------------- Cartesian Forces: Max 0.012933961 RMS 0.004108209 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 = 0.000019251 at pt 67 Maximum DWI gradient std dev = 0.020068700 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31048 NET REACTION COORDINATE UP TO THIS POINT = 0.62105 # 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 -2.202979 0.665866 0.408028 2 1 0 -2.992604 1.263248 0.870993 3 6 0 -2.202483 -0.667401 0.407915 4 1 0 -2.991659 -1.265448 0.870784 5 6 0 -1.110886 -1.465832 -0.243398 6 6 0 -0.070721 -0.680721 -0.965529 7 1 0 0.518467 -1.254613 -1.686805 8 6 0 -0.071094 0.680960 -0.965305 9 1 0 0.517464 1.255398 -1.686685 10 6 0 -1.111990 1.465205 -0.243147 11 8 0 -1.126236 -2.677963 -0.213591 12 8 0 -1.128308 2.677318 -0.213357 13 6 0 1.549584 -1.166417 0.557327 14 6 0 2.558231 -0.721609 -0.269491 15 6 0 2.557561 0.723035 -0.269773 16 6 0 1.548424 1.167258 0.556811 17 1 0 1.265420 -2.184383 0.762866 18 1 0 3.203668 -1.324185 -0.884004 19 1 0 3.202469 1.325969 -0.884489 20 1 0 1.263676 2.185088 0.762261 21 6 0 1.084244 0.000361 1.410726 22 1 0 0.030733 -0.000129 1.713677 23 1 0 1.664448 0.000894 2.363215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093028 0.000000 3 C 1.333267 2.136852 0.000000 4 H 2.136852 2.528697 1.093027 0.000000 5 C 2.482168 3.497229 1.501094 2.195191 0.000000 6 C 2.871668 3.960963 2.535928 3.499404 1.489905 7 H 3.934823 5.020914 3.483710 4.343083 2.186969 8 C 2.535982 3.499468 2.871694 3.960989 2.492195 9 H 3.483702 4.343082 3.934795 5.020882 3.484207 10 C 1.501076 2.195178 2.482149 3.497208 2.931037 11 O 3.567489 4.493640 2.363670 2.578928 1.212594 12 O 2.363679 2.578955 3.567488 4.493645 4.143296 13 C 4.178670 5.160730 3.788053 4.553125 2.794443 14 C 5.005321 6.004343 4.808972 5.691860 3.743924 15 C 4.808890 5.691881 5.005056 6.004063 4.271924 16 C 3.787684 4.552896 4.178210 5.160328 3.826934 17 H 4.503290 5.479838 3.801786 4.356468 2.678752 18 H 5.904361 6.940361 5.597042 6.439317 4.364151 19 H 5.596892 6.439300 5.904010 6.940004 5.177856 20 H 3.801475 4.356321 4.502944 5.479585 4.469800 21 C 3.500591 4.301964 3.500587 4.301953 3.115196 22 H 2.671655 3.383313 2.671613 3.383246 2.698466 23 H 4.384283 5.050585 4.384401 5.050773 4.080220 6 7 8 9 10 6 C 0.000000 7 H 1.093954 0.000000 8 C 1.361682 2.148159 0.000000 9 H 2.148159 2.510011 1.093969 0.000000 10 C 2.492203 3.484243 1.489972 2.186994 0.000000 11 O 2.380860 2.627039 3.600106 4.510330 4.143298 12 O 3.600095 4.510322 2.380877 2.626998 1.212589 13 C 2.276045 2.471257 2.890988 3.459198 3.827554 14 C 2.719840 2.540376 3.060180 3.175173 4.272396 15 C 3.059816 3.174425 2.719441 2.540285 3.743946 16 C 2.890359 3.458335 2.275117 2.470612 2.794013 17 H 2.652097 2.724573 3.603198 4.288569 4.470306 18 H 3.338010 2.803503 3.840739 3.809755 5.178445 19 H 3.840202 3.808803 3.337481 2.803169 4.364088 20 H 3.602601 4.287751 2.651131 2.723692 2.678221 21 C 2.728444 3.389656 2.728287 3.389737 3.115207 22 H 2.766160 3.657170 2.766080 3.657283 2.698552 23 H 3.815226 4.392293 3.814924 4.392157 4.079944 11 12 13 14 15 11 O 0.000000 12 O 5.355281 0.000000 13 C 3.168453 4.747564 0.000000 14 C 4.172019 5.014621 1.377989 0.000000 15 C 5.014010 4.172294 2.295679 1.444644 0.000000 16 C 4.746898 3.168333 2.333675 2.295714 1.378018 17 H 2.630040 5.506277 1.076684 2.208354 3.345003 18 H 4.585873 5.935302 2.199618 1.075785 2.232900 19 H 5.934582 4.586087 3.320069 2.232900 1.075784 20 H 5.505745 2.629774 3.369915 3.345037 2.208355 21 C 3.833803 3.833946 1.518619 2.348831 2.348829 22 H 3.496245 3.496507 2.237025 3.292679 3.292704 23 H 4.648024 4.647737 2.153379 2.872630 2.872588 16 17 18 19 20 16 C 0.000000 17 H 3.369873 0.000000 18 H 3.320101 2.684944 0.000000 19 H 2.199636 4.334571 2.650155 0.000000 20 H 1.076694 4.369471 4.334600 2.684919 0.000000 21 C 1.518645 2.285968 3.392958 3.392953 2.285987 22 H 2.237078 2.683181 4.309129 4.309166 2.683378 23 H 2.153360 2.737841 3.830074 3.830001 2.737586 21 22 23 21 C 0.000000 22 H 1.096205 0.000000 23 H 1.115290 1.758103 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1278188 0.9328012 0.6099299 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.6606635347 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000020 0.000000 0.000120 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=915788. 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) = 0.414830280789E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.24D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.34D-03 Max=3.31D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.66D-04 Max=4.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.32D-05 Max=3.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.37D-06 Max=3.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.75D-07 Max=9.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.76D-07 Max=1.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 28 RMS=4.11D-08 Max=6.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.01D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.89D-09 Max=1.45D-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 -0.000810166 0.000039761 0.001122366 2 1 -0.000049266 -0.000014685 0.000154288 3 6 -0.000811898 -0.000041171 0.001120953 4 1 -0.000049629 0.000014703 0.000154040 5 6 -0.002417246 0.000048405 -0.001168968 6 6 -0.012976320 0.002452734 -0.014358518 7 1 0.000223905 -0.000069865 0.000348493 8 6 -0.013004065 -0.002465271 -0.014383851 9 1 0.000224046 0.000069638 0.000348863 10 6 -0.002415961 -0.000052455 -0.001176959 11 8 0.001311000 0.000581533 0.000472073 12 8 0.001312826 -0.000581624 0.000474800 13 6 0.014309122 -0.002819477 0.011547745 14 6 -0.000425585 -0.003218899 0.001650464 15 6 -0.000421672 0.003220714 0.001655325 16 6 0.014338371 0.002836478 0.011573755 17 1 0.000474347 -0.000048288 0.000625077 18 1 -0.000282167 0.000109954 -0.000403329 19 1 -0.000281686 -0.000110332 -0.000403047 20 1 0.000472119 0.000048234 0.000622963 21 6 0.002052709 0.000001072 0.000381428 22 1 -0.000027615 0.000000756 -0.000936226 23 1 -0.000745169 -0.000001915 0.000578263 ------------------------------------------------------------------- Cartesian Forces: Max 0.014383851 RMS 0.004684157 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 = 0.000013211 at pt 45 Maximum DWI gradient std dev = 0.011766118 at pt 25 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31048 NET REACTION COORDINATE UP TO THIS POINT = 0.93153 # 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 -2.204058 0.665907 0.409498 2 1 0 -2.993229 1.263063 0.873612 3 6 0 -2.203563 -0.667443 0.409383 4 1 0 -2.992289 -1.265263 0.873399 5 6 0 -1.114156 -1.465776 -0.245184 6 6 0 -0.086339 -0.677578 -0.982815 7 1 0 0.521569 -1.256564 -1.684163 8 6 0 -0.086743 0.677802 -0.982620 9 1 0 0.520568 1.257347 -1.684042 10 6 0 -1.115259 1.465144 -0.244944 11 8 0 -1.124991 -2.677452 -0.213064 12 8 0 -1.127061 2.676808 -0.212828 13 6 0 1.566720 -1.169548 0.571120 14 6 0 2.557896 -0.725252 -0.267443 15 6 0 2.557231 0.726681 -0.267719 16 6 0 1.565595 1.170409 0.570634 17 1 0 1.273429 -2.185222 0.772957 18 1 0 3.200014 -1.322916 -0.889791 19 1 0 3.198824 1.324695 -0.890271 20 1 0 1.271657 2.185933 0.772329 21 6 0 1.087081 0.000362 1.411574 22 1 0 0.029869 -0.000119 1.700104 23 1 0 1.653636 0.000867 2.372808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093064 0.000000 3 C 1.333350 2.136805 0.000000 4 H 2.136804 2.528327 1.093064 0.000000 5 C 2.482049 3.497025 1.500868 2.195181 0.000000 6 C 2.868487 3.957577 2.533960 3.497920 1.490558 7 H 3.938064 5.024394 3.486595 4.346078 2.188613 8 C 2.534000 3.497969 2.868499 3.957588 2.488838 9 H 3.486587 4.346077 3.938037 5.024363 3.486837 10 C 1.500852 2.195171 2.482031 3.497007 2.930920 11 O 3.567915 4.494312 2.364508 2.580985 1.212150 12 O 2.364515 2.581009 3.567915 4.494317 4.142730 13 C 4.196878 5.177088 3.807008 4.570022 2.818014 14 C 5.006973 6.005863 4.809671 5.691897 3.746043 15 C 4.809593 5.691920 5.006717 6.005594 4.276267 16 C 3.806674 4.569820 4.196457 5.176723 3.846569 17 H 4.511535 5.486818 3.811209 4.364946 2.693469 18 H 5.903183 6.939246 5.596084 6.438694 4.364401 19 H 5.595939 6.438680 5.902839 6.938897 5.177322 20 H 3.810869 4.364768 4.511168 5.486548 4.479109 21 C 3.504098 4.304967 3.504096 4.304962 3.120874 22 H 2.664523 3.379029 2.664489 3.378974 2.690928 23 H 4.379346 5.043222 4.379459 5.043405 4.082353 6 7 8 9 10 6 C 0.000000 7 H 1.093923 0.000000 8 C 1.355380 2.145688 0.000000 9 H 2.145691 2.513911 1.093934 0.000000 10 C 2.488852 3.486868 1.490610 2.188632 0.000000 11 O 2.381346 2.625683 3.595539 4.511571 4.142730 12 O 3.595537 4.511565 2.381358 2.625647 1.212147 13 C 2.321498 2.487210 2.925876 3.474192 3.847152 14 C 2.739710 2.536930 3.078012 3.176186 4.276729 15 C 3.077624 3.175452 2.739356 2.536844 3.746069 16 C 2.925259 3.473369 2.320664 2.486604 2.817625 17 H 2.684156 2.732240 3.623399 4.295919 4.479634 18 H 3.350408 2.794548 3.848930 3.803686 5.177904 19 H 3.848371 3.802743 3.349918 2.794220 4.364342 20 H 3.622758 4.295086 2.683199 2.731330 2.692907 21 C 2.751294 3.388695 2.751173 3.388774 3.120888 22 H 2.769568 3.643307 2.769509 3.643411 2.691008 23 H 3.840314 4.395648 3.840060 4.395523 4.082097 11 12 13 14 15 11 O 0.000000 12 O 5.354260 0.000000 13 C 3.183398 4.760828 0.000000 14 C 4.168656 5.015566 1.372231 0.000000 15 C 5.014964 4.168935 2.297922 1.451933 0.000000 16 C 4.760196 3.183307 2.339957 2.297948 1.372251 17 H 2.639497 5.511212 1.076267 2.205403 3.348184 18 H 4.582401 5.931244 2.196687 1.075563 2.236290 19 H 5.930528 4.582622 3.319741 2.236289 1.075562 20 H 5.510665 2.639193 3.374433 3.348214 2.205406 21 C 3.834501 3.834640 1.518258 2.347108 2.347106 22 H 3.487410 3.487654 2.236980 3.284506 3.284528 23 H 4.645524 4.645261 2.150234 2.883724 2.883691 16 17 18 19 20 16 C 0.000000 17 H 3.374397 0.000000 18 H 3.319765 2.687013 0.000000 19 H 2.196699 4.335089 2.647611 0.000000 20 H 1.076275 4.371155 4.335115 2.686995 0.000000 21 C 1.518277 2.284587 3.392910 3.392906 2.284605 22 H 2.237027 2.679686 4.301996 4.302029 2.679856 23 H 2.150212 2.735520 3.845549 3.845493 2.735316 21 22 23 21 C 0.000000 22 H 1.095877 0.000000 23 H 1.115776 1.757598 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1245083 0.9279794 0.6086556 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.2131924983 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000021 0.000000 0.000153 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=915788. 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) = 0.378902004264E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.20D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.34D-03 Max=3.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.52D-04 Max=4.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.00D-04 Max=1.04D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.13D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.04D-06 Max=3.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.86D-07 Max=7.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.62D-07 Max=1.71D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=3.52D-08 Max=4.89D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.93D-09 Max=8.87D-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 -0.000995172 0.000043015 0.001361348 2 1 -0.000040007 -0.000013249 0.000212966 3 6 -0.000996577 -0.000044687 0.001360263 4 1 -0.000040343 0.000013241 0.000212722 5 6 -0.003089576 0.000104377 -0.001918564 6 6 -0.013179871 0.001800276 -0.014780983 7 1 0.000047544 -0.000060630 0.000146444 8 6 -0.013204532 -0.001812707 -0.014804128 9 1 0.000047450 0.000060220 0.000146498 10 6 -0.003089620 -0.000108747 -0.001927281 11 8 0.001515527 0.000607140 0.000704741 12 8 0.001517556 -0.000607522 0.000707663 13 6 0.014097923 -0.002578556 0.011852128 14 6 0.000216888 -0.002529174 0.001537560 15 6 0.000222475 0.002531163 0.001542822 16 6 0.014125557 0.002595708 0.011876732 17 1 0.000689901 -0.000076353 0.000833126 18 1 -0.000261113 0.000094309 -0.000388782 19 1 -0.000260503 -0.000094703 -0.000388450 20 1 0.000688572 0.000076714 0.000831913 21 6 0.002840267 0.000001347 0.001217805 22 1 -0.000000205 0.000000808 -0.001036744 23 1 -0.000852139 -0.000001989 0.000700201 ------------------------------------------------------------------- Cartesian Forces: Max 0.014804128 RMS 0.004749383 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= -0.0025021811 Current lowest Hessian eigenvalue = 0.0000864483 Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007750 at pt 34 Maximum DWI gradient std dev = 0.008463329 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31049 NET REACTION COORDINATE UP TO THIS POINT = 1.24203 # 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 -2.205338 0.665954 0.411206 2 1 0 -2.993639 1.262917 0.877109 3 6 0 -2.204845 -0.667492 0.411090 4 1 0 -2.992703 -1.265117 0.876894 5 6 0 -1.118156 -1.465648 -0.247852 6 6 0 -0.101881 -0.675305 -1.000260 7 1 0 0.521898 -1.258107 -1.684198 8 6 0 -0.102311 0.675514 -1.000091 9 1 0 0.520896 1.258886 -1.684078 10 6 0 -1.119259 1.465010 -0.247622 11 8 0 -1.123589 -2.676906 -0.212337 12 8 0 -1.125658 2.676261 -0.212097 13 6 0 1.583259 -1.172323 0.584988 14 6 0 2.558328 -0.728026 -0.265567 15 6 0 2.557670 0.729456 -0.265836 16 6 0 1.582165 1.173203 0.584530 17 1 0 1.284343 -2.186225 0.785657 18 1 0 3.196662 -1.321831 -0.895178 19 1 0 3.195481 1.323604 -0.895653 20 1 0 1.282557 2.186944 0.785016 21 6 0 1.090818 0.000364 1.413434 22 1 0 0.029395 -0.000108 1.685518 23 1 0 1.641728 0.000840 2.383968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093092 0.000000 3 C 1.333446 2.136785 0.000000 4 H 2.136783 2.528035 1.093091 0.000000 5 C 2.481945 3.496862 1.500717 2.195266 0.000000 6 C 2.866312 3.955185 2.532673 3.496918 1.491166 7 H 3.940881 5.027411 3.489153 4.348754 2.189963 8 C 2.532701 3.496956 2.866312 3.955185 2.486439 9 H 3.489146 4.348753 3.940854 5.027380 3.488885 10 C 1.500704 2.195259 2.481927 3.496845 2.930658 11 O 3.568431 4.495129 2.365485 2.583245 1.211791 12 O 2.365492 2.583266 3.568430 4.495133 4.142071 13 C 4.214609 5.192660 3.825550 4.586202 2.842060 14 C 5.009363 6.007820 4.811377 5.692770 3.749791 15 C 4.811306 5.692797 5.009116 6.007562 4.281414 16 C 3.825248 4.586026 4.214224 5.192331 3.866281 17 H 4.522501 5.496006 3.823779 4.376059 2.712817 18 H 5.902502 6.938425 5.595603 6.438299 4.365474 19 H 5.595466 6.438290 5.902166 6.938085 5.177551 20 H 3.823423 4.375861 4.522124 5.495727 4.491288 21 C 3.508863 4.308651 3.508863 4.308650 3.128678 22 H 2.657356 3.374535 2.657329 3.374492 2.683766 23 H 4.374253 5.034887 4.374362 5.035064 4.085832 6 7 8 9 10 6 C 0.000000 7 H 1.093860 0.000000 8 C 1.350819 2.143952 0.000000 9 H 2.143957 2.516993 1.093868 0.000000 10 C 2.486457 3.488913 1.491206 2.189978 0.000000 11 O 2.381411 2.624308 3.591975 4.512296 4.142069 12 O 3.591979 4.512292 2.381420 2.624276 1.211789 13 C 2.366376 2.506602 2.961102 3.491139 3.866830 14 C 2.760301 2.537823 3.096523 3.179799 4.281866 15 C 3.096117 3.179076 2.759989 2.537746 3.749824 16 C 2.960498 3.490353 2.365624 2.506036 2.841711 17 H 2.719190 2.746435 3.647089 4.307114 4.491825 18 H 3.362948 2.789440 3.857929 3.800287 5.178126 19 H 3.857353 3.799353 3.362493 2.789123 4.365424 20 H 3.646416 4.306274 2.718251 2.745514 2.712242 21 C 2.775784 3.391569 2.775696 3.391647 3.128696 22 H 2.772459 3.630442 2.772419 3.630540 2.683842 23 H 3.866567 4.403288 3.866357 4.403175 4.085599 11 12 13 14 15 11 O 0.000000 12 O 5.353168 0.000000 13 C 3.197894 4.773382 0.000000 14 C 4.166232 5.016352 1.368065 0.000000 15 C 5.015759 4.166515 2.300031 1.457482 0.000000 16 C 4.772782 3.197829 2.345526 2.300050 1.368080 17 H 2.652339 5.517916 1.075926 2.203283 3.350850 18 H 4.578982 5.927376 2.194610 1.075400 2.238786 19 H 5.926666 4.579211 3.319821 2.238785 1.075400 20 H 5.517363 2.652012 3.378625 3.350875 2.203287 21 C 3.835949 3.836085 1.517898 2.345886 2.345885 22 H 3.477999 3.478225 2.236011 3.275988 3.276007 23 H 4.643071 4.642830 2.148501 2.896797 2.896773 16 17 18 19 20 16 C 0.000000 17 H 3.378595 0.000000 18 H 3.319839 2.688745 0.000000 19 H 2.194619 4.335684 2.645435 0.000000 20 H 1.075932 4.373170 4.335706 2.688733 0.000000 21 C 1.517911 2.283140 3.393002 3.393001 2.283157 22 H 2.236052 2.676519 4.294011 4.294038 2.676661 23 H 2.148479 2.732321 3.862652 3.862612 2.732161 21 22 23 21 C 0.000000 22 H 1.095742 0.000000 23 H 1.115993 1.757115 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1210349 0.9227497 0.6072874 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.7233788285 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000026 0.000000 0.000184 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.343435513666E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.17D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.34D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.40D-04 Max=4.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.53D-05 Max=9.60D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.99D-05 Max=2.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.78D-06 Max=3.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.11D-07 Max=6.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.49D-07 Max=1.49D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=3.06D-08 Max=5.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.61D-09 Max=7.78D-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 -0.001121872 0.000043984 0.001479412 2 1 -0.000016999 -0.000008939 0.000271429 3 6 -0.001122926 -0.000045860 0.001478830 4 1 -0.000017287 0.000008918 0.000271231 5 6 -0.003548943 0.000150452 -0.002566486 6 6 -0.012593952 0.001233928 -0.014272804 7 1 -0.000128296 -0.000046339 -0.000061318 8 6 -0.012614219 -0.001245383 -0.014292644 9 1 -0.000128521 0.000045827 -0.000061507 10 6 -0.003549988 -0.000154918 -0.002575207 11 8 0.001610174 0.000642951 0.000897909 12 8 0.001612363 -0.000643536 0.000900800 13 6 0.013156257 -0.002102824 0.011339449 14 6 0.000715470 -0.001832687 0.001425125 15 6 0.000721958 0.001834686 0.001430714 16 6 0.013180759 0.002118905 0.011361199 17 1 0.000851393 -0.000085662 0.000964292 18 1 -0.000229683 0.000075909 -0.000343489 19 1 -0.000228970 -0.000076286 -0.000343064 20 1 0.000850777 0.000086363 0.000963783 21 6 0.003438608 0.000001604 0.002023785 22 1 0.000045905 0.000000803 -0.001048688 23 1 -0.000882006 -0.000001897 0.000757249 ------------------------------------------------------------------- Cartesian Forces: Max 0.014292644 RMS 0.004551252 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 = 0.000004285 at pt 34 Maximum DWI gradient std dev = 0.006365981 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31051 NET REACTION COORDINATE UP TO THIS POINT = 1.55254 # 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 -2.206813 0.666004 0.413086 2 1 0 -2.993668 1.262837 0.881639 3 6 0 -2.206321 -0.667545 0.412971 4 1 0 -2.992736 -1.265037 0.881420 5 6 0 -1.122823 -1.465448 -0.251384 6 6 0 -0.117269 -0.673648 -1.017710 7 1 0 0.519600 -1.259287 -1.686889 8 6 0 -0.117722 0.673844 -1.017564 9 1 0 0.518596 1.260059 -1.686773 10 6 0 -1.123929 1.464804 -0.251165 11 8 0 -1.122063 -2.676289 -0.211415 12 8 0 -1.124130 2.675644 -0.211173 13 6 0 1.599260 -1.174633 0.598727 14 6 0 2.559359 -0.730103 -0.263754 15 6 0 2.558709 0.731536 -0.264016 16 6 0 1.598195 1.175533 0.598294 17 1 0 1.297824 -2.187279 0.800472 18 1 0 3.193599 -1.320932 -0.900067 19 1 0 3.192430 1.322700 -0.900535 20 1 0 1.296032 2.188009 0.799827 21 6 0 1.095411 0.000366 1.416327 22 1 0 0.029527 -0.000097 1.670449 23 1 0 1.629245 0.000813 2.396322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093111 0.000000 3 C 1.333548 2.136805 0.000000 4 H 2.136804 2.527874 1.093111 0.000000 5 C 2.481862 3.496761 1.500661 2.195446 0.000000 6 C 2.864968 3.953628 2.532000 3.496391 1.491758 7 H 3.943345 5.030060 3.491449 4.351179 2.191057 8 C 2.532019 3.496420 2.864960 3.953620 2.484719 9 H 3.491441 4.351177 3.943317 5.030028 3.490413 10 C 1.500650 2.195441 2.481846 3.496745 2.930251 11 O 3.568978 4.496040 2.366543 2.585602 1.211501 12 O 2.366549 2.585621 3.568977 4.496044 4.141287 13 C 4.231855 5.207330 3.843708 4.601578 2.866532 14 C 5.012347 6.009979 4.813894 5.694150 3.754910 15 C 4.813830 5.694181 5.012110 6.009732 4.287258 16 C 3.843437 4.601425 4.231503 5.207033 3.885958 17 H 4.535831 5.506976 3.839112 4.389304 2.736233 18 H 5.902265 6.937767 5.595545 6.437979 4.367285 19 H 5.595415 6.437976 5.901939 6.937437 5.178472 20 H 3.838749 4.389096 4.535452 5.506698 4.505958 21 C 3.514861 4.312806 3.514863 4.312809 3.138541 22 H 2.650636 3.370005 2.650614 3.369973 2.677426 23 H 4.369330 5.025763 4.369434 5.025934 4.090739 6 7 8 9 10 6 C 0.000000 7 H 1.093790 0.000000 8 C 1.347492 2.142702 0.000000 9 H 2.142706 2.519347 1.093796 0.000000 10 C 2.484740 3.490439 1.491790 2.191068 0.000000 11 O 2.381238 2.622971 3.589145 4.512569 4.141284 12 O 3.589154 4.512568 2.381245 2.622942 1.211500 13 C 2.410462 2.529204 2.996213 3.509854 3.886477 14 C 2.781362 2.542826 3.115455 3.185976 4.287701 15 C 3.115037 3.185264 2.781087 2.542762 3.754952 16 C 2.995623 3.509099 2.409785 2.528678 2.866220 17 H 2.756692 2.766544 3.673560 4.321773 4.506499 18 H 3.375598 2.788038 3.867530 3.799482 5.179039 19 H 3.866942 3.798556 3.375176 2.787738 4.367244 20 H 3.672866 4.320933 2.755778 2.765625 2.735657 21 C 2.801683 3.398270 2.801623 3.398349 3.138563 22 H 2.775144 3.619040 2.775121 3.619133 2.677498 23 H 3.893690 4.414949 3.893518 4.414851 4.090528 11 12 13 14 15 11 O 0.000000 12 O 5.351933 0.000000 13 C 3.211994 4.785125 0.000000 14 C 4.164523 5.016968 1.365017 0.000000 15 C 5.016385 4.164811 2.301814 1.461639 0.000000 16 C 4.784554 3.211950 2.350166 2.301827 1.365027 17 H 2.668126 5.526056 1.075647 2.201683 3.352976 18 H 4.575607 5.923680 2.193104 1.075284 2.240596 19 H 5.922976 4.575846 3.320038 2.240596 1.075283 20 H 5.525504 2.667788 3.382270 3.352995 2.201688 21 C 3.838127 3.838259 1.517550 2.345080 2.345081 22 H 3.468368 3.468575 2.234320 3.267124 3.267140 23 H 4.640783 4.640563 2.148004 2.911246 2.911230 16 17 18 19 20 16 C 0.000000 17 H 3.382247 0.000000 18 H 3.320051 2.690047 0.000000 19 H 2.193110 4.336232 2.643633 0.000000 20 H 1.075652 4.375288 4.336251 2.690040 0.000000 21 C 1.517559 2.281674 3.393215 3.393215 2.281689 22 H 2.234354 2.673799 4.285267 4.285289 2.673916 23 H 2.147984 2.728429 3.880773 3.880747 2.728306 21 22 23 21 C 0.000000 22 H 1.095758 0.000000 23 H 1.115961 1.756698 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1174812 0.9171888 0.6058535 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.2024252329 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000039 0.000000 0.000213 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.309820039784E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.34D-03 Max=3.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.32D-04 Max=4.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=9.58D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.58D-06 Max=2.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.53D-07 Max=6.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.38D-07 Max=1.42D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.69D-08 Max=4.82D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.40D-09 Max=6.53D-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 -0.001190104 0.000042601 0.001483671 2 1 0.000014300 -0.000003829 0.000322493 3 6 -0.001190808 -0.000044614 0.001483686 4 1 0.000014070 0.000003803 0.000322371 5 6 -0.003795882 0.000187134 -0.003030439 6 6 -0.011647983 0.000826118 -0.013285432 7 1 -0.000269268 -0.000033071 -0.000234767 8 6 -0.011663649 -0.000836250 -0.013301590 9 1 -0.000269536 0.000032517 -0.000235103 10 6 -0.003797495 -0.000191506 -0.003038661 11 8 0.001610850 0.000699445 0.001027366 12 8 0.001613149 -0.000700181 0.001030055 13 6 0.011940103 -0.001576643 0.010423394 14 6 0.001041142 -0.001272915 0.001338392 15 6 0.001047896 0.001274823 0.001344144 16 6 0.011960926 0.001591104 0.010441775 17 1 0.000944535 -0.000080592 0.001017230 18 1 -0.000196133 0.000058044 -0.000287443 19 1 -0.000195348 -0.000058377 -0.000286912 20 1 0.000944454 0.000081519 0.001017232 21 6 0.003830979 0.000001800 0.002681904 22 1 0.000100425 0.000000753 -0.000993154 23 1 -0.000846625 -0.000001682 0.000759788 ------------------------------------------------------------------- Cartesian Forces: Max 0.013301590 RMS 0.004231484 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 = 0.000002264 at pt 34 Maximum DWI gradient std dev = 0.005037064 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31054 NET REACTION COORDINATE UP TO THIS POINT = 1.86308 # 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 -2.208462 0.666054 0.415061 2 1 0 -2.993192 1.262833 0.887259 3 6 0 -2.207970 -0.667598 0.414946 4 1 0 -2.992263 -1.265034 0.887040 5 6 0 -1.128072 -1.465172 -0.255698 6 6 0 -0.132482 -0.672417 -1.035062 7 1 0 0.514965 -1.260165 -1.692026 8 6 0 -0.132954 0.672600 -1.034935 9 1 0 0.513956 1.260928 -1.691916 10 6 0 -1.129180 1.464522 -0.255490 11 8 0 -1.120452 -2.675561 -0.210323 12 8 0 -1.122516 2.674915 -0.210078 13 6 0 1.614786 -1.176458 0.612220 14 6 0 2.560855 -0.731650 -0.261932 15 6 0 2.560214 0.733086 -0.262186 16 6 0 1.613747 1.177377 0.611810 17 1 0 1.313381 -2.188294 0.816836 18 1 0 3.190811 -1.320217 -0.904424 19 1 0 3.189654 1.321980 -0.904882 20 1 0 1.311591 2.189040 0.816193 21 6 0 1.100802 0.000369 1.420221 22 1 0 0.030455 -0.000086 1.655439 23 1 0 1.616757 0.000788 2.409475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093123 0.000000 3 C 1.333652 2.136871 0.000000 4 H 2.136870 2.527868 1.093124 0.000000 5 C 2.481790 3.496718 1.500689 2.195703 0.000000 6 C 2.864272 3.952743 2.531836 3.496286 1.492336 7 H 3.945527 5.032435 3.493543 4.353419 2.191948 8 C 2.531850 3.496308 2.864258 3.952729 2.483453 9 H 3.493535 4.353417 3.945499 5.032403 3.491504 10 C 1.500679 2.195700 2.481775 3.496703 2.929694 11 O 3.569490 4.496976 2.367609 2.587946 1.211263 12 O 2.367614 2.587963 3.569490 4.496979 4.140342 13 C 4.248640 5.221039 3.861518 4.616088 2.891351 14 C 5.015803 6.012158 4.817049 5.695766 3.761153 15 C 4.816993 5.695803 5.015576 6.011922 4.293697 16 C 3.861274 4.615957 4.248318 5.220771 3.905535 17 H 4.551055 5.519222 3.856676 4.404079 2.762956 18 H 5.902411 6.937159 5.595845 6.437607 4.369737 19 H 5.595725 6.437613 5.902094 6.936839 5.180002 20 H 3.856314 4.403869 4.550680 5.518950 4.522628 21 C 3.522032 4.317251 3.522035 4.317257 3.150301 22 H 2.644811 3.365636 2.644795 3.365614 2.672285 23 H 4.364924 5.016127 4.365023 5.016292 4.097106 6 7 8 9 10 6 C 0.000000 7 H 1.093726 0.000000 8 C 1.345016 2.141762 0.000000 9 H 2.141766 2.521093 1.093731 0.000000 10 C 2.483474 3.491528 1.492361 2.191955 0.000000 11 O 2.380938 2.621713 3.586826 4.512467 4.140338 12 O 3.586837 4.512468 2.380943 2.621688 1.211263 13 C 2.453679 2.554636 3.030962 3.530116 3.906027 14 C 2.802731 2.551502 3.134654 3.194529 4.294132 15 C 3.134228 3.193828 2.802491 2.551454 3.761206 16 C 3.030385 3.529390 2.453066 2.554148 2.891073 17 H 2.796056 2.791645 3.702115 4.339360 4.523168 18 H 3.388360 2.789995 3.877597 3.801053 5.180560 19 H 3.877003 3.800136 3.387969 2.789715 4.369709 20 H 3.701408 4.338524 2.795170 2.790739 2.762389 21 C 2.828788 3.408553 2.828753 3.408636 3.150329 22 H 2.778016 3.609442 2.778007 3.609532 2.672354 23 H 3.921463 4.430154 3.921324 4.430071 4.096916 11 12 13 14 15 11 O 0.000000 12 O 5.350476 0.000000 13 C 3.225742 4.796048 0.000000 14 C 4.163349 5.017430 1.362733 0.000000 15 C 5.016858 4.163642 2.303211 1.464736 0.000000 16 C 4.795505 3.225718 2.353835 2.303220 1.362741 17 H 2.686266 5.535246 1.075418 2.200396 3.354600 18 H 4.572277 5.920134 2.191969 1.075198 2.241913 19 H 5.919439 4.572527 3.320242 2.241913 1.075198 20 H 5.534700 2.685923 3.385278 3.354615 2.200400 21 C 3.840995 3.841122 1.517223 2.344620 2.344622 22 H 3.458875 3.459064 2.232098 3.257978 3.257992 23 H 4.638803 4.638602 2.148497 2.926466 2.926456 16 17 18 19 20 16 C 0.000000 17 H 3.385261 0.000000 18 H 3.320251 2.690917 0.000000 19 H 2.191974 4.336674 2.642198 0.000000 20 H 1.075422 4.377334 4.336689 2.690913 0.000000 21 C 1.517231 2.280243 3.393532 3.393533 2.280255 22 H 2.232128 2.671593 4.275920 4.275938 2.671688 23 H 2.148480 2.724081 3.899311 3.899297 2.723989 21 22 23 21 C 0.000000 22 H 1.095888 0.000000 23 H 1.115721 1.756396 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1139120 0.9113662 0.6043746 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.6598677711 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000057 0.000000 0.000238 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=915788. 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) = 0.278688906358E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.11D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.34D-03 Max=3.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.25D-04 Max=4.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.89D-05 Max=9.56D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.82D-05 Max=2.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.44D-06 Max=2.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.11D-07 Max=5.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.28D-07 Max=1.36D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=2.36D-08 Max=4.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.69D-09 Max=5.80D-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 -0.001205933 0.000039008 0.001399424 2 1 0.000047051 0.000000494 0.000358933 3 6 -0.001206296 -0.000041084 0.001400060 4 1 0.000046891 -0.000000516 0.000358910 5 6 -0.003858666 0.000216302 -0.003287375 6 6 -0.010580282 0.000551217 -0.012093990 7 1 -0.000367149 -0.000022866 -0.000360201 8 6 -0.010591797 -0.000559991 -0.012106620 9 1 -0.000367393 0.000022314 -0.000360590 10 6 -0.003860452 -0.000220459 -0.003294745 11 8 0.001536551 0.000770250 0.001085449 12 8 0.001538894 -0.000771077 0.001087818 13 6 0.010668927 -0.001108526 0.009361464 14 6 0.001224820 -0.000866294 0.001270244 15 6 0.001231396 0.000868062 0.001275962 16 6 0.010686123 0.001121203 0.009376552 17 1 0.000974171 -0.000067307 0.001006957 18 1 -0.000164626 0.000042434 -0.000232359 19 1 -0.000163797 -0.000042711 -0.000231738 20 1 0.000974459 0.000068344 0.001007293 21 6 0.004046313 0.000001933 0.003147487 22 1 0.000154426 0.000000675 -0.000892823 23 1 -0.000763631 -0.000001405 0.000723887 ------------------------------------------------------------------- Cartesian Forces: Max 0.012106620 RMS 0.003865804 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 = 0.000001106 at pt 34 Maximum DWI gradient std dev = 0.004250944 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31056 NET REACTION COORDINATE UP TO THIS POINT = 2.17364 # 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 -2.210258 0.666101 0.417053 2 1 0 -2.992152 1.262907 0.893916 3 6 0 -2.209767 -0.667648 0.416939 4 1 0 -2.991225 -1.265109 0.893697 5 6 0 -1.133803 -1.464817 -0.260671 6 6 0 -0.147536 -0.671479 -1.052257 7 1 0 0.508316 -1.260806 -1.699313 8 6 0 -0.148022 0.671650 -1.052148 9 1 0 0.507304 1.261560 -1.699209 10 6 0 -1.134913 1.464160 -0.260473 11 8 0 -1.118801 -2.674689 -0.209099 12 8 0 -1.120862 2.674042 -0.208852 13 6 0 1.629895 -1.177840 0.625420 14 6 0 2.562716 -0.732807 -0.260051 15 6 0 2.562084 0.734245 -0.260297 16 6 0 1.628879 1.178776 0.625031 17 1 0 1.330493 -2.189215 0.834216 18 1 0 3.188272 -1.319671 -0.908264 19 1 0 3.187130 1.321430 -0.908710 20 1 0 1.328710 2.189978 0.833580 21 6 0 1.106942 0.000372 1.425043 22 1 0 0.032322 -0.000075 1.640980 23 1 0 1.604814 0.000766 2.423075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093130 0.000000 3 C 1.333749 2.136978 0.000000 4 H 2.136977 2.528016 1.093130 0.000000 5 C 2.481708 3.496714 1.500777 2.196011 0.000000 6 C 2.864057 3.952377 2.532065 3.496527 1.492889 7 H 3.947483 5.034604 3.495474 4.355514 2.192685 8 C 2.532074 3.496544 2.864041 3.952360 2.482477 9 H 3.495466 4.355513 3.947455 5.034573 3.492242 10 C 1.500769 2.196008 2.481694 3.496700 2.928977 11 O 3.569905 4.497860 2.368616 2.590183 1.211064 12 O 2.368621 2.590197 3.569905 4.497863 4.139203 13 C 4.265011 5.233800 3.879017 4.629724 2.916427 14 C 5.019631 6.014239 4.820701 5.697433 3.768301 15 C 4.820653 5.697476 5.019414 6.014014 4.300634 16 C 3.878797 4.629612 4.264715 5.233557 3.924980 17 H 4.567688 5.532266 3.875916 4.419814 2.792183 18 H 5.902871 6.936512 5.596438 6.437097 4.372731 19 H 5.596330 6.437112 5.902565 6.936204 5.182045 20 H 3.875563 4.419609 4.567322 5.532004 4.540802 21 C 3.530306 4.321882 3.530309 4.321891 3.163755 22 H 2.640257 3.361648 2.640245 3.361633 2.668631 23 H 4.361372 5.006339 4.361466 5.006497 4.104930 6 7 8 9 10 6 C 0.000000 7 H 1.093676 0.000000 8 C 1.343129 2.141025 0.000000 9 H 2.141028 2.522366 1.093680 0.000000 10 C 2.482498 3.492264 1.492909 2.192690 0.000000 11 O 2.380571 2.620555 3.584846 4.512061 4.139199 12 O 3.584858 4.512064 2.380575 2.620534 1.211064 13 C 2.496050 2.582481 3.065263 3.551730 3.925448 14 C 2.824326 2.563361 3.154047 3.205213 4.301061 15 C 3.153617 3.204522 2.824114 2.563328 3.768364 16 C 3.064701 3.551028 2.495492 2.582029 2.916181 17 H 2.836701 2.820760 3.732147 4.359327 4.541335 18 H 3.401250 2.794886 3.888048 3.804725 5.182594 19 H 3.887453 3.803819 3.400886 2.794627 4.372716 20 H 3.731437 4.358498 2.835847 2.819874 2.791631 21 C 2.856942 3.422064 2.856926 3.422151 3.163789 22 H 2.781485 3.601884 2.781488 3.601971 2.668698 23 H 3.949757 4.448365 3.949644 4.448298 4.104760 11 12 13 14 15 11 O 0.000000 12 O 5.348731 0.000000 13 C 3.239183 4.806212 0.000000 14 C 4.162579 5.017767 1.360980 0.000000 15 C 5.017207 4.162878 2.304244 1.467052 0.000000 16 C 4.805695 3.239176 2.356616 2.304250 1.360986 17 H 2.706147 5.545124 1.075229 2.199299 3.355800 18 H 4.569002 5.916718 2.191082 1.075132 2.242887 19 H 5.916034 4.569263 3.320374 2.242886 1.075132 20 H 5.544589 2.705806 3.387660 3.355811 2.199304 21 C 3.844515 3.844638 1.516924 2.344434 2.344436 22 H 3.449845 3.450017 2.229514 3.248647 3.248658 23 H 4.637292 4.637106 2.149721 2.941916 2.941911 16 17 18 19 20 16 C 0.000000 17 H 3.387648 0.000000 18 H 3.320381 2.691409 0.000000 19 H 2.191086 4.336994 2.641101 0.000000 20 H 1.075232 4.379193 4.337006 2.691408 0.000000 21 C 1.516930 2.278890 3.393931 3.393933 2.278900 22 H 2.229538 2.669915 4.266145 4.266159 2.669990 23 H 2.149709 2.719511 3.917742 3.917737 2.719443 21 22 23 21 C 0.000000 22 H 1.096101 0.000000 23 H 1.115322 1.756247 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1103725 0.9053393 0.6028642 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.1029984003 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000079 0.000000 0.000258 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=915788. 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) = 0.250280298797E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.08D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.34D-03 Max=3.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=4.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.67D-05 Max=9.54D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.78D-05 Max=2.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.34D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.81D-07 Max=5.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.20D-07 Max=1.28D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.07D-08 Max=4.00D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.23D-09 Max=5.44D-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 -0.001179912 0.000033792 0.001258368 2 1 0.000075261 0.000003267 0.000375997 3 6 -0.001179969 -0.000035853 0.001259564 4 1 0.000075173 -0.000003279 0.000376081 5 6 -0.003774772 0.000238606 -0.003352851 6 6 -0.009511592 0.000368931 -0.010854900 7 1 -0.000426673 -0.000015920 -0.000439726 8 6 -0.009519709 -0.000376488 -0.010864445 9 1 -0.000426851 0.000015404 -0.000440090 10 6 -0.003776451 -0.000242489 -0.003359166 11 8 0.001406615 0.000842014 0.001076233 12 8 0.001408934 -0.000842855 0.001078221 13 6 0.009444097 -0.000741804 0.008292611 14 6 0.001304704 -0.000585461 0.001212023 15 6 0.001310844 0.000587068 0.001217512 16 6 0.009458020 0.000752760 0.008304785 17 1 0.000954124 -0.000051173 0.000953196 18 1 -0.000137155 0.000029968 -0.000183750 19 1 -0.000136310 -0.000030182 -0.000183077 20 1 0.000954635 0.000052225 0.000953717 21 6 0.004126708 0.000001998 0.003422486 22 1 0.000201655 0.000000589 -0.000768051 23 1 -0.000651374 -0.000001120 0.000665261 ------------------------------------------------------------------- Cartesian Forces: Max 0.010864445 RMS 0.003492533 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 = 0.000000442 at pt 34 Maximum DWI gradient std dev = 0.003821685 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31058 NET REACTION COORDINATE UP TO THIS POINT = 2.48423 # 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 -2.212177 0.666142 0.419000 2 1 0 -2.990565 1.263048 0.901442 3 6 0 -2.211686 -0.667692 0.418888 4 1 0 -2.989639 -1.265250 0.901226 5 6 0 -1.139915 -1.464378 -0.266156 6 6 0 -0.162467 -0.670747 -1.069276 7 1 0 0.499939 -1.261273 -1.708452 8 6 0 -0.162964 0.670906 -1.069180 9 1 0 0.498925 1.262018 -1.708354 10 6 0 -1.141027 1.463715 -0.265968 11 8 0 -1.117157 -2.673647 -0.207791 12 8 0 -1.119216 2.673000 -0.207542 13 6 0 1.644646 -1.178852 0.638324 14 6 0 2.564867 -0.733679 -0.258078 15 6 0 2.564245 0.735120 -0.258315 16 6 0 1.643651 1.179805 0.637953 17 1 0 1.348681 -2.190015 0.852171 18 1 0 3.185950 -1.319269 -0.911632 19 1 0 3.184824 1.321024 -0.912065 20 1 0 1.346909 2.190796 0.851546 21 6 0 1.113803 0.000375 1.430707 22 1 0 0.035231 -0.000065 1.627483 23 1 0 1.593905 0.000747 2.436843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093131 0.000000 3 C 1.333834 2.137117 0.000000 4 H 2.137116 2.528299 1.093131 0.000000 5 C 2.481592 3.496719 1.500895 2.196340 0.000000 6 C 2.864184 3.952396 2.532576 3.497029 1.493404 7 H 3.949247 5.036603 3.497260 4.357475 2.193306 8 C 2.532583 3.497043 2.864167 3.952378 2.481677 9 H 3.497253 4.357474 3.949221 5.036573 3.492702 10 C 1.500888 2.196338 2.481579 3.496707 2.928093 11 O 3.570172 4.498625 2.369510 2.592236 1.210891 12 O 2.369514 2.592249 3.570171 4.498628 4.137844 13 C 4.281027 5.245693 3.896246 4.642540 2.941665 14 C 5.023752 6.016164 4.824738 5.699043 3.776162 15 C 4.824699 5.699093 5.023544 6.015949 4.307975 16 C 3.896049 4.642447 4.280754 5.245473 3.944282 17 H 4.585300 5.545731 3.896333 4.436059 2.823175 18 H 5.903576 6.935772 5.597259 6.436401 4.376163 19 H 5.597162 6.436428 5.903283 6.935476 5.184499 20 H 3.895993 4.435864 4.584948 5.545482 4.560028 21 C 3.539624 4.326696 3.539628 4.326707 3.178693 22 H 2.637254 3.358279 2.637245 3.358271 2.666655 23 H 4.358979 4.996821 4.359068 4.996973 4.114191 6 7 8 9 10 6 C 0.000000 7 H 1.093640 0.000000 8 C 1.341654 2.140427 0.000000 9 H 2.140430 2.523291 1.093642 0.000000 10 C 2.481696 3.492720 1.493420 2.193309 0.000000 11 O 2.380168 2.619501 3.583087 4.511415 4.137840 12 O 3.583099 4.511419 2.380171 2.619483 1.210891 13 C 2.537662 2.612376 3.099134 3.574552 3.944729 14 C 2.846112 2.577958 3.173611 3.217798 4.308394 15 C 3.173181 3.217117 2.845926 2.577942 3.776235 16 C 3.098586 3.573872 2.537152 2.611956 2.941447 17 H 2.878142 2.853019 3.763181 4.381199 4.560551 18 H 3.414282 2.802309 3.898826 3.810237 5.185038 19 H 3.898233 3.809344 3.413946 2.802073 4.376162 20 H 3.762473 4.380381 2.877320 2.852157 2.822643 21 C 2.886033 3.438445 2.886032 3.438535 3.178731 22 H 2.785931 3.596535 2.785943 3.596620 2.666720 23 H 3.978519 4.469108 3.978429 4.469054 4.114039 11 12 13 14 15 11 O 0.000000 12 O 5.346647 0.000000 13 C 3.252366 4.815723 0.000000 14 C 4.162128 5.018016 1.359604 0.000000 15 C 5.017466 4.162433 2.304975 1.468799 0.000000 16 C 4.815230 3.252372 2.358658 2.304980 1.359608 17 H 2.727230 5.555395 1.075070 2.198334 3.356663 18 H 4.565793 5.913409 2.190365 1.075078 2.243625 19 H 5.912736 4.566066 3.320427 2.243624 1.075078 20 H 5.554875 2.726896 3.389490 3.356671 2.198339 21 C 3.848669 3.848786 1.516654 2.344443 2.344446 22 H 3.441551 3.441706 2.226699 3.239226 3.239235 23 H 4.636414 4.636241 2.151441 2.957152 2.957150 16 17 18 19 20 16 C 0.000000 17 H 3.389481 0.000000 18 H 3.320432 2.691608 0.000000 19 H 2.190368 4.337205 2.640293 0.000000 20 H 1.075072 4.380812 4.337214 2.691609 0.000000 21 C 1.516659 2.277647 3.394378 3.394381 2.277655 22 H 2.226719 2.668733 4.256105 4.256115 2.668792 23 H 2.151432 2.714914 3.935649 3.935650 2.714864 21 22 23 21 C 0.000000 22 H 1.096375 0.000000 23 H 1.114813 1.756282 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1068912 0.8991518 0.6013294 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.5369358667 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000102 0.000000 0.000272 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=915788. 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) = 0.224626178935E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.04D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.33D-03 Max=3.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=4.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.49D-05 Max=9.52D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=2.14D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.25D-06 Max=2.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.61D-07 Max=5.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.14D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.82D-08 Max=3.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=5.25D-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 -0.001124144 0.000027754 0.001089519 2 1 0.000095009 0.000004469 0.000372605 3 6 -0.001123930 -0.000029728 0.001091153 4 1 0.000094991 -0.000004469 0.000372783 5 6 -0.003581686 0.000253648 -0.003262210 6 6 -0.008496789 0.000247247 -0.009650259 7 1 -0.000456865 -0.000011711 -0.000482325 8 6 -0.008502283 -0.000253729 -0.009657194 9 1 -0.000456979 0.000011222 -0.000482623 10 6 -0.003583076 -0.000257157 -0.003267448 11 8 0.001239439 0.000901126 0.001010601 12 8 0.001241673 -0.000902013 0.001012202 13 6 0.008308300 -0.000479018 0.007282006 14 6 0.001312839 -0.000396180 0.001158191 15 6 0.001318417 0.000397651 0.001163296 16 6 0.008319451 0.000488405 0.007291733 17 1 0.000900117 -0.000035751 0.000873848 18 1 -0.000114299 0.000020834 -0.000143303 19 1 -0.000113477 -0.000020998 -0.000142611 20 1 0.000900737 0.000036749 0.000874448 21 6 0.004109965 0.000002006 0.003534044 22 1 0.000238580 0.000000502 -0.000634847 23 1 -0.000525990 -0.000000860 0.000596391 ------------------------------------------------------------------- Cartesian Forces: Max 0.009657194 RMS 0.003130080 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 = 0.000000065 at pt 33 Maximum DWI gradient std dev = 0.003603926 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31060 NET REACTION COORDINATE UP TO THIS POINT = 2.79483 # 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 -2.214195 0.666173 0.420852 2 1 0 -2.988515 1.263245 0.909590 3 6 0 -2.213703 -0.667727 0.420743 4 1 0 -2.987588 -1.265446 0.909378 5 6 0 -1.146306 -1.463854 -0.272006 6 6 0 -0.177320 -0.670163 -1.086119 7 1 0 0.490050 -1.261622 -1.719198 8 6 0 -0.177825 0.670311 -1.086034 9 1 0 0.489034 1.262355 -1.719105 10 6 0 -1.147421 1.463185 -0.271826 11 8 0 -1.115569 -2.672425 -0.206453 12 8 0 -1.117625 2.671776 -0.206202 13 6 0 1.659091 -1.179579 0.650949 14 6 0 2.567254 -0.734345 -0.255987 15 6 0 2.566642 0.735788 -0.256215 16 6 0 1.658114 1.180549 0.650593 17 1 0 1.367549 -2.190690 0.870364 18 1 0 3.183807 -1.318981 -0.914588 19 1 0 3.182699 1.320732 -0.915006 20 1 0 1.365790 2.191491 0.869752 21 6 0 1.121374 0.000379 1.437126 22 1 0 0.039243 -0.000056 1.615270 23 1 0 1.584431 0.000731 2.450583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093129 0.000000 3 C 1.333900 2.137277 0.000000 4 H 2.137276 2.528691 1.093129 0.000000 5 C 2.481422 3.496708 1.501018 2.196669 0.000000 6 C 2.864544 3.952687 2.533278 3.497711 1.493875 7 H 3.950841 5.038441 3.498905 4.359288 2.193838 8 C 2.533283 3.497722 2.864528 3.952669 2.480979 9 H 3.498899 4.359287 3.950817 5.038413 3.492943 10 C 1.501012 2.196667 2.481410 3.496697 2.927040 11 O 3.570256 4.499219 2.370251 2.594055 1.210738 12 O 2.370254 2.594066 3.570256 4.499222 4.136253 13 C 4.296753 5.256855 3.913249 4.654652 2.966970 14 C 5.028102 6.017931 4.829073 5.700563 3.784570 15 C 4.829044 5.700620 5.027904 6.017725 4.315630 16 C 3.913073 4.654576 4.296501 5.256654 3.963436 17 H 4.603543 5.559360 3.917517 4.452507 2.855305 18 H 5.904460 6.934916 5.598245 6.435513 4.379929 19 H 5.598162 6.435552 5.904180 6.934633 5.187259 20 H 3.917193 4.452325 4.603206 5.559127 4.579933 21 C 3.549945 4.331779 3.549948 4.331789 3.194915 22 H 2.635996 3.355775 2.635990 3.355771 2.666466 23 H 4.358002 4.988029 4.358085 4.988174 4.124855 6 7 8 9 10 6 C 0.000000 7 H 1.093615 0.000000 8 C 1.340473 2.139934 0.000000 9 H 2.139936 2.523977 1.093617 0.000000 10 C 2.480996 3.492960 1.493887 2.193840 0.000000 11 O 2.379743 2.618544 3.581467 4.510584 4.136250 12 O 3.581478 4.510587 2.379746 2.618529 1.210738 13 C 2.578626 2.644046 3.132645 3.598504 3.963865 14 C 2.868087 2.594954 3.193352 3.232108 4.316039 15 C 3.192924 3.231439 2.867924 2.594951 3.784654 16 C 3.132111 3.597844 2.578156 2.643654 2.966777 17 H 2.920008 2.887733 3.794865 4.404618 4.580444 18 H 3.427471 2.811941 3.909890 3.817373 5.187786 19 H 3.909305 3.816495 3.427159 2.811727 4.379944 20 H 3.794164 4.403813 2.919219 2.886897 2.854796 21 C 2.915990 3.457397 2.916001 3.457489 3.194957 22 H 2.791674 3.593529 2.791693 3.593612 2.666529 23 H 4.007759 4.492024 4.007686 4.491980 4.124718 11 12 13 14 15 11 O 0.000000 12 O 5.344202 0.000000 13 C 3.265343 4.824707 0.000000 14 C 4.161946 5.018214 1.358501 0.000000 15 C 5.017676 4.162256 2.305478 1.470133 0.000000 16 C 4.824236 3.265361 2.360128 2.305480 1.358505 17 H 2.749087 5.565848 1.074934 2.197475 3.357272 18 H 4.562664 5.910183 2.189771 1.075031 2.244198 19 H 5.909523 4.562950 3.320414 2.244197 1.075031 20 H 5.565343 2.748764 3.390873 3.357279 2.197479 21 C 3.853459 3.853571 1.516415 2.344572 2.344574 22 H 3.434213 3.434355 2.223758 3.229802 3.229809 23 H 4.636336 4.636173 2.153461 2.971834 2.971835 16 17 18 19 20 16 C 0.000000 17 H 3.390867 0.000000 18 H 3.320418 2.691603 0.000000 19 H 2.189774 4.337326 2.639713 0.000000 20 H 1.074937 4.382181 4.337334 2.691605 0.000000 21 C 1.516419 2.276532 3.394834 3.394837 2.276539 22 H 2.223774 2.667987 4.245942 4.245950 2.668034 23 H 2.153454 2.710435 3.952723 3.952727 2.710399 21 22 23 21 C 0.000000 22 H 1.096697 0.000000 23 H 1.114235 1.756518 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1034829 0.8928361 0.5997719 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.9649498597 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000123 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.201649279016E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=8.97D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.33D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=4.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.35D-05 Max=9.56D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=2.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.19D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.46D-07 Max=4.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.10D-07 Max=1.07D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.67D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.43D-09 Max=5.05D-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 -0.001049741 0.000021666 0.000914687 2 1 0.000104766 0.000004534 0.000351157 3 6 -0.001049310 -0.000023492 0.000916609 4 1 0.000104810 -0.000004520 0.000351411 5 6 -0.003313336 0.000260855 -0.003057357 6 6 -0.007556646 0.000164655 -0.008518466 7 1 -0.000466538 -0.000009484 -0.000498108 8 6 -0.007560205 -0.000170270 -0.008523341 9 1 -0.000466584 0.000009033 -0.000498323 10 6 -0.003314396 -0.000263992 -0.003061540 11 8 0.001051756 0.000937150 0.000902523 12 8 0.001053856 -0.000938023 0.000903762 13 6 0.007275493 -0.000303040 0.006354965 14 6 0.001273787 -0.000269858 0.001104978 15 6 0.001278744 0.000271203 0.001109594 16 6 0.007284372 0.000311046 0.006362715 17 1 0.000825964 -0.000022786 0.000782483 18 1 -0.000095787 0.000014665 -0.000110717 19 1 -0.000095009 -0.000014785 -0.000110049 20 1 0.000826617 0.000023693 0.000783093 21 6 0.004023469 0.000001964 0.003518408 22 1 0.000263982 0.000000428 -0.000504394 23 1 -0.000400064 -0.000000642 0.000525908 ------------------------------------------------------------------- Cartesian Forces: Max 0.008523341 RMS 0.002786899 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 = 0.000000152 at pt 15 Maximum DWI gradient std dev = 0.003498259 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31061 NET REACTION COORDINATE UP TO THIS POINT = 3.10544 # 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 -2.216295 0.666194 0.422576 2 1 0 -2.986134 1.263484 0.918067 3 6 0 -2.215802 -0.667751 0.422472 4 1 0 -2.985205 -1.265685 0.917862 5 6 0 -1.152881 -1.463248 -0.278076 6 6 0 -0.192140 -0.669687 -1.102796 7 1 0 0.478786 -1.261894 -1.731370 8 6 0 -0.192651 0.669824 -1.102719 9 1 0 0.477771 1.262617 -1.731281 10 6 0 -1.153998 1.462572 -0.277905 11 8 0 -1.114082 -2.671023 -0.205141 12 8 0 -1.116135 2.670374 -0.204888 13 6 0 1.673274 -1.180099 0.663316 14 6 0 2.569837 -0.734861 -0.253760 15 6 0 2.569234 0.736307 -0.253979 16 6 0 1.672314 1.181084 0.662975 17 1 0 1.386785 -2.191249 0.888550 18 1 0 3.181806 -1.318774 -0.917191 19 1 0 3.180716 1.320523 -0.917592 20 1 0 1.385042 2.192071 0.887952 21 6 0 1.129655 0.000383 1.444226 22 1 0 0.044382 -0.000047 1.604586 23 1 0 1.576707 0.000718 2.464174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093123 0.000000 3 C 1.333945 2.137450 0.000000 4 H 2.137449 2.529169 1.093123 0.000000 5 C 2.481186 3.496661 1.501127 2.196978 0.000000 6 C 2.865055 3.953155 2.534098 3.498498 1.494298 7 H 3.952274 5.040111 3.500407 4.360927 2.194298 8 C 2.534102 3.498507 2.865040 3.953138 2.480337 9 H 3.500401 4.360926 3.952253 5.040087 3.493017 10 C 1.501122 2.196977 2.481176 3.496651 2.925820 11 O 3.570143 4.499613 2.370819 2.595614 1.210598 12 O 2.370822 2.595623 3.570143 4.499616 4.134432 13 C 4.312250 5.267455 3.930066 4.666214 2.992248 14 C 5.032637 6.019582 4.833645 5.702014 3.793385 15 C 4.833625 5.702080 5.032448 6.019384 4.323513 16 C 3.929909 4.666154 4.312016 5.267270 3.982436 17 H 4.622153 5.573013 3.939151 4.468985 2.888064 18 H 5.905469 6.933953 5.599348 6.434459 4.383931 19 H 5.599279 6.434511 5.905202 6.933682 5.190224 20 H 3.938846 4.468821 4.621833 5.572795 4.600221 21 C 3.561243 4.337278 3.561245 4.337287 3.212244 22 H 2.636605 3.354377 2.636599 3.354375 2.668111 23 H 4.358651 4.980415 4.358729 4.980552 4.136881 6 7 8 9 10 6 C 0.000000 7 H 1.093598 0.000000 8 C 1.339510 2.139524 0.000000 9 H 2.139526 2.524511 1.093600 0.000000 10 C 2.480352 3.493031 1.494308 2.194300 0.000000 11 O 2.379309 2.617681 3.579936 4.509615 4.134429 12 O 3.579945 4.509618 2.379311 2.617669 1.210598 13 C 2.619054 2.677315 3.165876 3.623560 3.982848 14 C 2.890263 2.614113 3.213287 3.248034 4.323915 15 C 3.212864 3.247379 2.890119 2.614123 3.793479 16 C 3.165357 3.622919 2.618617 2.676946 2.992077 17 H 2.962029 2.924405 3.826945 4.429336 4.600718 18 H 3.440825 2.823551 3.921212 3.825981 5.190739 19 H 3.920636 3.825119 3.440536 2.823359 4.383962 20 H 3.826256 4.428547 2.961271 2.923595 2.887579 21 C 2.946770 3.478705 2.946790 3.478798 3.212289 22 H 2.798978 3.592989 2.799002 3.593071 2.668172 23 H 4.037516 4.516881 4.037457 4.516845 4.136757 11 12 13 14 15 11 O 0.000000 12 O 5.341397 0.000000 13 C 3.278175 4.833293 0.000000 14 C 4.162012 5.018406 1.357604 0.000000 15 C 5.017879 4.162327 2.305816 1.471169 0.000000 16 C 4.832842 3.278204 2.361184 2.305818 1.357606 17 H 2.771404 5.576343 1.074817 2.196713 3.357699 18 H 4.559633 5.907027 2.189269 1.074989 2.244650 19 H 5.906380 4.559932 3.320355 2.244649 1.074989 20 H 5.575856 2.771094 3.391913 3.357704 2.196716 21 C 3.858909 3.859016 1.516206 2.344752 2.344754 22 H 3.428012 3.428140 2.220766 3.220454 3.220459 23 H 4.637218 4.637063 2.155631 2.985724 2.985726 16 17 18 19 20 16 C 0.000000 17 H 3.391909 0.000000 18 H 3.320358 2.691470 0.000000 19 H 2.189272 4.337382 2.639297 0.000000 20 H 1.074819 4.383321 4.337388 2.691473 0.000000 21 C 1.516209 2.275553 3.395260 3.395262 2.275558 22 H 2.220780 2.667606 4.235780 4.235785 2.667643 23 H 2.155626 2.706175 3.968757 3.968762 2.706149 21 22 23 21 C 0.000000 22 H 1.097056 0.000000 23 H 1.113620 1.756960 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1001521 0.8864146 0.5981896 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3888801945 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000141 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000062 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.181213244082E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.33D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=4.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.22D-05 Max=9.60D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.96D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=2.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.35D-07 Max=5.63D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.07D-07 Max=9.71D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.59D-08 Max=3.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=4.73D-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 -0.000965541 0.000016092 0.000747897 2 1 0.000105069 0.000003991 0.000316420 3 6 -0.000964940 -0.000017726 0.000749958 4 1 0.000105163 -0.000003965 0.000316720 5 6 -0.002999223 0.000259921 -0.002778938 6 6 -0.006695749 0.000107546 -0.007474228 7 1 -0.000462555 -0.000008530 -0.000495492 8 6 -0.006697918 -0.000112460 -0.007477525 9 1 -0.000462545 0.000008113 -0.000495625 10 6 -0.002999981 -0.000262691 -0.002782176 11 8 0.000858158 0.000944145 0.000766601 12 8 0.000860090 -0.000944978 0.000767529 13 6 0.006346264 -0.000190983 0.005517626 14 6 0.001205677 -0.000185579 0.001049485 15 6 0.001210004 0.000186812 0.001053555 16 6 0.006353330 0.000197798 0.005523814 17 1 0.000742225 -0.000012745 0.000688293 18 1 -0.000080923 0.000010782 -0.000084883 19 1 -0.000080209 -0.000010867 -0.000084270 20 1 0.000742863 0.000013543 0.000688873 21 6 0.003885100 0.000001887 0.003410995 22 1 0.000278032 0.000000365 -0.000383637 23 1 -0.000282392 -0.000000470 0.000459007 ------------------------------------------------------------------- Cartesian Forces: Max 0.007477525 RMS 0.002466735 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 = 0.000000266 at pt 68 Maximum DWI gradient std dev = 0.003445693 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31062 NET REACTION COORDINATE UP TO THIS POINT = 3.41605 # 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 -2.218466 0.666204 0.424152 2 1 0 -2.983577 1.263754 0.926582 3 6 0 -2.217971 -0.667765 0.424052 4 1 0 -2.982645 -1.265955 0.926386 5 6 0 -1.159553 -1.462565 -0.284240 6 6 0 -0.206965 -0.669293 -1.119313 7 1 0 0.466228 -1.262124 -1.744849 8 6 0 -0.207481 0.669419 -1.119243 9 1 0 0.465214 1.262836 -1.744761 10 6 0 -1.160670 1.461884 -0.284075 11 8 0 -1.112737 -2.669457 -0.203911 12 8 0 -1.114787 2.668806 -0.203656 13 6 0 1.687236 -1.180475 0.675449 14 6 0 2.572588 -0.735268 -0.251385 15 6 0 2.571995 0.736717 -0.251595 16 6 0 1.686290 1.181475 0.675121 17 1 0 1.406159 -2.191709 0.906554 18 1 0 3.179917 -1.318622 -0.919492 19 1 0 3.178845 1.320368 -0.919877 20 1 0 1.404433 2.192551 0.905971 21 6 0 1.138650 0.000387 1.451949 22 1 0 0.050648 -0.000038 1.595620 23 1 0 1.570962 0.000707 2.477553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093114 0.000000 3 C 1.333968 2.137628 0.000000 4 H 2.137627 2.529710 1.093114 0.000000 5 C 2.480881 3.496566 1.501211 2.197257 0.000000 6 C 2.865653 3.953723 2.534980 3.499327 1.494674 7 H 3.953554 5.041602 3.501759 4.362366 2.194702 8 C 2.534983 3.499334 2.865640 3.953708 2.479724 9 H 3.501755 4.362365 3.953536 5.041581 3.492964 10 C 1.501207 2.197256 2.480873 3.496558 2.924449 11 O 3.569836 4.499801 2.371213 2.596910 1.210468 12 O 2.371216 2.596918 3.569837 4.499804 4.132400 13 C 4.327572 5.277671 3.946734 4.677400 3.017413 14 C 5.037327 6.021184 4.838412 5.703454 3.802488 15 C 4.838400 5.703529 5.037146 6.020994 4.331553 16 C 3.946595 4.677356 4.327353 5.277501 4.001268 17 H 4.640936 5.586628 3.961002 4.485423 2.921047 18 H 5.906559 6.932915 5.600528 6.433289 4.388081 19 H 5.600474 6.433355 5.906305 6.932656 5.193308 20 H 3.960717 4.485278 4.640632 5.586425 4.620660 21 C 3.573500 4.343370 3.573500 4.343376 3.230529 22 H 2.639146 3.354296 2.639140 3.354294 2.671600 23 H 4.361089 4.974396 4.361162 4.974524 4.150226 6 7 8 9 10 6 C 0.000000 7 H 1.093587 0.000000 8 C 1.338713 2.139188 0.000000 9 H 2.139189 2.524960 1.093587 0.000000 10 C 2.479736 3.492975 1.494682 2.194703 0.000000 11 O 2.378874 2.616908 3.578466 4.508556 4.132397 12 O 3.578474 4.508558 2.378876 2.616899 1.210469 13 C 2.659037 2.712078 3.198903 3.649729 4.001664 14 C 2.912657 2.635292 3.233436 3.265519 4.331946 15 C 3.233020 3.264878 2.912529 2.635312 3.802592 16 C 3.198399 3.649107 2.658630 2.711729 3.017262 17 H 3.004007 2.962691 3.859241 4.455191 4.621142 18 H 3.454349 2.836990 3.932769 3.835962 5.193810 19 H 3.932205 3.835119 3.454082 2.836819 4.388127 20 H 3.858566 4.454420 3.003279 2.961905 2.920589 21 C 2.978346 3.502228 2.978372 3.502320 3.230576 22 H 2.808048 3.595038 2.808075 3.595116 2.671659 23 H 4.067846 4.543551 4.067797 4.543521 4.150113 11 12 13 14 15 11 O 0.000000 12 O 5.338264 0.000000 13 C 3.290926 4.841604 0.000000 14 C 4.162327 5.018639 1.356864 0.000000 15 C 5.018122 4.162647 2.306043 1.471985 0.000000 16 C 4.841171 3.290963 2.361951 2.306045 1.356866 17 H 2.793961 5.586801 1.074713 2.196041 3.357999 18 H 4.556719 5.903938 2.188839 1.074950 2.245011 19 H 5.903304 4.557031 3.320268 2.245010 1.074949 20 H 5.586333 2.793664 3.392702 3.358003 2.196045 21 C 3.865059 3.865161 1.516026 2.344934 2.344936 22 H 3.423094 3.423210 2.217784 3.211257 3.211262 23 H 4.639210 4.639060 2.157844 2.998669 2.998671 16 17 18 19 20 16 C 0.000000 17 H 3.392699 0.000000 18 H 3.320270 2.691271 0.000000 19 H 2.188842 4.337390 2.638990 0.000000 20 H 1.074714 4.384261 4.337395 2.691275 0.000000 21 C 1.516029 2.274709 3.395628 3.395631 2.274713 22 H 2.217796 2.667517 4.225728 4.225733 2.667546 23 H 2.157840 2.702200 3.983627 3.983632 2.702181 21 22 23 21 C 0.000000 22 H 1.097447 0.000000 23 H 1.112994 1.757601 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0968958 0.8799039 0.5965778 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8095645330 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000155 0.000000 0.000273 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.163149551440E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.33D-03 Max=3.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=4.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.11D-05 Max=9.64D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.67D-05 Max=1.88D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.09D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.26D-07 Max=5.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.06D-07 Max=8.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.51D-08 Max=3.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.90D-09 Max=4.27D-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 -0.000877705 0.000011380 0.000596992 2 1 0.000097854 0.000003257 0.000274064 3 6 -0.000877005 -0.000012807 0.000599018 4 1 0.000097984 -0.000003225 0.000274380 5 6 -0.002664331 0.000251198 -0.002462548 6 6 -0.005911895 0.000067415 -0.006520549 7 1 -0.000449580 -0.000008239 -0.000480402 8 6 -0.005913127 -0.000071747 -0.006522666 9 1 -0.000449533 0.000007852 -0.000480467 10 6 -0.002664811 -0.000253609 -0.002465008 11 8 0.000670721 0.000920597 0.000616586 12 8 0.000672465 -0.000921387 0.000617260 13 6 0.005515589 -0.000121756 0.004767962 14 6 0.001121389 -0.000129002 0.000989821 15 6 0.001125097 0.000130144 0.000993318 16 6 0.005521248 0.000127540 0.004772935 17 1 0.000656234 -0.000005393 0.000596973 18 1 -0.000068942 0.000008460 -0.000064518 19 1 -0.000068306 -0.000008518 -0.000063974 20 1 0.000656827 0.000006080 0.000597502 21 6 0.003706375 0.000001782 0.003241366 22 1 0.000281831 0.000000315 -0.000276355 23 1 -0.000178378 -0.000000338 0.000398309 ------------------------------------------------------------------- Cartesian Forces: Max 0.006522666 RMS 0.002171168 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 = 0.000000328 at pt 68 Maximum DWI gradient std dev = 0.003413320 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31062 NET REACTION COORDINATE UP TO THIS POINT = 3.72667 # 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 -2.220699 0.666203 0.425566 2 1 0 -2.980999 1.264047 0.934877 3 6 0 -2.220202 -0.667767 0.425472 4 1 0 -2.980064 -1.266248 0.934691 5 6 0 -1.166244 -1.461819 -0.290387 6 6 0 -0.221827 -0.668964 -1.135673 7 1 0 0.452416 -1.262336 -1.759545 8 6 0 -0.222345 0.669079 -1.135607 9 1 0 0.451405 1.263036 -1.759457 10 6 0 -1.167362 1.461131 -0.290228 11 8 0 -1.111569 -2.667754 -0.202816 12 8 0 -1.113615 2.667101 -0.202560 13 6 0 1.701005 -1.180754 0.687365 14 6 0 2.575490 -0.735593 -0.248858 15 6 0 2.574906 0.737044 -0.249060 16 6 0 1.700074 1.181768 0.687049 17 1 0 1.425499 -2.192083 0.924253 18 1 0 3.178114 -1.318505 -0.921537 19 1 0 3.177060 1.320249 -0.921905 20 1 0 1.423790 2.192945 0.923686 21 6 0 1.148359 0.000391 1.460249 22 1 0 0.058014 -0.000030 1.588513 23 1 0 1.567352 0.000699 2.490697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093102 0.000000 3 C 1.333970 2.137806 0.000000 4 H 2.137805 2.530295 1.093102 0.000000 5 C 2.480512 3.496421 1.501267 2.197500 0.000000 6 C 2.866291 3.954332 2.535878 3.500146 1.495008 7 H 3.954683 5.042902 3.502956 4.363581 2.195058 8 C 2.535880 3.500152 2.866280 3.954319 2.479127 9 H 3.502952 4.363580 3.954668 5.042885 3.492819 10 C 1.501263 2.197500 2.480506 3.496414 2.922950 11 O 3.569356 4.499797 2.371447 2.597964 1.210346 12 O 2.371449 2.597970 3.569357 4.499801 4.130190 13 C 4.342759 5.287673 3.963283 4.688378 3.042386 14 C 5.042153 6.022820 4.843345 5.704959 3.811785 15 C 4.843343 5.705044 5.041979 6.022635 4.339690 16 C 3.963160 4.688351 4.342553 5.287513 4.019914 17 H 4.659748 5.600195 3.982896 4.501807 2.953941 18 H 5.907701 6.931848 5.601759 6.432065 4.392303 19 H 5.601719 6.432146 5.907460 6.931601 5.196442 20 H 3.982633 4.501683 4.659461 5.600006 4.641072 21 C 3.586701 4.350223 3.586698 4.350225 3.249642 22 H 2.643642 3.355701 2.643635 3.355698 2.676920 23 H 4.365432 4.970325 4.365498 4.970443 4.164845 6 7 8 9 10 6 C 0.000000 7 H 1.093577 0.000000 8 C 1.338043 2.138917 0.000000 9 H 2.138918 2.525372 1.093577 0.000000 10 C 2.479137 3.492828 1.495015 2.195058 0.000000 11 O 2.378450 2.616229 3.577049 4.507452 4.130187 12 O 3.577054 4.507453 2.378451 2.616222 1.210347 13 C 2.698644 2.748272 3.231778 3.677030 4.020296 14 C 2.935279 2.658397 3.253815 3.284534 4.340075 15 C 3.253408 3.283908 2.935166 2.658426 3.811898 16 C 3.231289 3.676427 2.698262 2.747939 3.042252 17 H 3.045796 3.002348 3.891615 4.482076 4.641537 18 H 3.468048 2.852164 3.944545 3.847259 5.196930 19 H 3.943996 3.846436 3.467801 2.852011 4.392365 20 H 3.890956 4.481324 3.045097 3.001586 2.953508 21 C 3.010691 3.527873 3.010721 3.527963 3.249691 22 H 2.819038 3.599786 2.819067 3.599860 2.676977 23 H 4.098801 4.571968 4.098760 4.571941 4.164741 11 12 13 14 15 11 O 0.000000 12 O 5.334856 0.000000 13 C 3.303659 4.849747 0.000000 14 C 4.162904 5.018961 1.356247 0.000000 15 C 5.018455 4.163229 2.306197 1.472637 0.000000 16 C 4.849331 3.303704 2.362523 2.306198 1.356249 17 H 2.816605 5.597185 1.074619 2.195457 3.358212 18 H 4.553944 5.900925 2.188468 1.074913 2.245299 19 H 5.900305 4.554269 3.320166 2.245298 1.074913 20 H 5.596736 2.816324 3.393309 3.358215 2.195460 21 C 3.871958 3.872054 1.515874 2.345085 2.345087 22 H 3.419581 3.419685 2.214859 3.202292 3.202296 23 H 4.642442 4.642297 2.160023 3.010586 3.010588 16 17 18 19 20 16 C 0.000000 17 H 3.393307 0.000000 18 H 3.320168 2.691048 0.000000 19 H 2.188470 4.337366 2.638754 0.000000 20 H 1.074620 4.385029 4.337370 2.691052 0.000000 21 C 1.515876 2.273993 3.395924 3.395926 2.273995 22 H 2.214869 2.667650 4.215893 4.215897 2.667673 23 H 2.160020 2.698548 3.997273 3.997277 2.698533 21 22 23 21 C 0.000000 22 H 1.097863 0.000000 23 H 1.112375 1.758420 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0937061 0.8733167 0.5949300 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.2272283379 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000163 0.000000 0.000260 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.147273099525E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.00D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.33D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.02D-05 Max=9.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.65D-05 Max=1.82D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.04D-06 Max=2.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.19D-07 Max=5.47D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-07 Max=8.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.44D-08 Max=2.84D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.79D-09 Max=3.73D-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 -0.000790105 0.000007680 0.000465673 2 1 0.000085756 0.000002566 0.000229456 3 6 -0.000789368 -0.000008897 0.000467548 4 1 0.000085905 -0.000002530 0.000229761 5 6 -0.002329056 0.000235260 -0.002137153 6 6 -0.005200556 0.000038867 -0.005655440 7 1 -0.000430527 -0.000008129 -0.000456596 8 6 -0.005201170 -0.000042710 -0.005656723 9 1 -0.000430452 0.000007771 -0.000456608 10 6 -0.002329331 -0.000237346 -0.002138983 11 8 0.000498666 0.000869260 0.000464442 12 8 0.000500215 -0.000869994 0.000464916 13 6 0.004776437 -0.000079157 0.004100902 14 6 0.001029633 -0.000090637 0.000925450 15 6 0.001032767 0.000091696 0.000928402 16 6 0.004781000 0.000084060 0.004104924 17 1 0.000572727 -0.000000248 0.000511788 18 1 -0.000059151 0.000007094 -0.000048449 19 1 -0.000058601 -0.000007132 -0.000047988 20 1 0.000573266 0.000000830 0.000512259 21 6 0.003495694 0.000001659 0.003031958 22 1 0.000276977 0.000000274 -0.000184220 23 1 -0.000090726 -0.000000238 0.000344681 ------------------------------------------------------------------- Cartesian Forces: Max 0.005656723 RMS 0.001900727 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 = 0.000000357 at pt 68 Maximum DWI gradient std dev = 0.003386949 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31062 NET REACTION COORDINATE UP TO THIS POINT = 4.03729 # 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 -2.222988 0.666193 0.426815 2 1 0 -2.978534 1.264354 0.942756 3 6 0 -2.222489 -0.667761 0.426726 4 1 0 -2.977593 -1.266554 0.942581 5 6 0 -1.172894 -1.461026 -0.296435 6 6 0 -0.236747 -0.668687 -1.151866 7 1 0 0.437384 -1.262546 -1.775378 8 6 0 -0.237266 0.668791 -1.151803 9 1 0 0.436376 1.263233 -1.775289 10 6 0 -1.174012 1.460332 -0.296280 11 8 0 -1.110602 -2.665950 -0.201907 12 8 0 -1.112645 2.665296 -0.201650 13 6 0 1.714606 -1.180967 0.699076 14 6 0 2.578533 -0.735855 -0.246179 15 6 0 2.577958 0.737310 -0.246373 16 6 0 1.713687 1.181996 0.698772 17 1 0 1.444681 -2.192383 0.941560 18 1 0 3.176380 -1.318409 -0.923359 19 1 0 3.175345 1.320152 -0.923711 20 1 0 1.442989 2.193265 0.941008 21 6 0 1.158773 0.000396 1.469089 22 1 0 0.066435 -0.000021 1.583369 23 1 0 1.565971 0.000692 2.503610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093088 0.000000 3 C 1.333954 2.137980 0.000000 4 H 2.137979 2.530908 1.093088 0.000000 5 C 2.480090 3.496230 1.501293 2.197708 0.000000 6 C 2.866931 3.954932 2.536756 3.500914 1.495304 7 H 3.955663 5.044004 3.503992 4.364561 2.195373 8 C 2.536757 3.500918 2.866922 3.954922 2.478543 9 H 3.503988 4.364560 3.955651 5.043989 3.492613 10 C 1.501290 2.197708 2.480085 3.496225 2.921358 11 O 3.568735 4.499634 2.371546 2.598811 1.210230 12 O 2.371548 2.598816 3.568736 4.499637 4.127849 13 C 4.357841 5.297598 3.979733 4.699293 3.067104 14 C 5.047104 6.024566 4.848428 5.706604 3.821204 15 C 4.848435 5.706698 5.046937 6.024386 4.347881 16 C 3.979626 4.699282 4.357648 5.297447 4.038359 17 H 4.678484 5.613721 4.004705 4.518149 2.986505 18 H 5.908874 6.930803 5.603023 6.430849 4.396539 19 H 5.602998 6.430944 5.908646 6.930566 5.199577 20 H 4.004464 4.518047 4.678215 5.613546 4.661325 21 C 3.600823 4.357972 3.600818 4.357969 3.269479 22 H 2.650079 3.358700 2.650071 3.358694 2.684051 23 H 4.371748 4.968464 4.371808 4.968571 4.180699 6 7 8 9 10 6 C 0.000000 7 H 1.093567 0.000000 8 C 1.337478 2.138705 0.000000 9 H 2.138706 2.525779 1.093567 0.000000 10 C 2.478550 3.492620 1.495309 2.195373 0.000000 11 O 2.378047 2.615648 3.575684 4.506346 4.127847 12 O 3.575688 4.506346 2.378048 2.615642 1.210231 13 C 2.737919 2.785835 3.264532 3.705465 4.038727 14 C 2.958138 2.683351 3.274432 3.305052 4.348257 15 C 3.274035 3.304442 2.958037 2.683385 3.821326 16 C 3.264058 3.704882 2.737558 2.785516 3.066987 17 H 3.087278 3.043189 3.923956 4.509904 4.661773 18 H 3.481924 2.868999 3.956530 3.859830 5.200052 19 H 3.955996 3.859027 3.481696 2.868863 4.396615 20 H 3.923316 4.509172 3.086607 3.042450 2.986097 21 C 3.043773 3.555558 3.043805 3.555644 3.269530 22 H 2.832057 3.607319 2.832086 3.607388 2.684105 23 H 4.130420 4.602088 4.130383 4.602062 4.180603 11 12 13 14 15 11 O 0.000000 12 O 5.331246 0.000000 13 C 3.316436 4.857818 0.000000 14 C 4.163766 5.019423 1.355730 0.000000 15 C 5.018927 4.164094 2.306304 1.473164 0.000000 16 C 4.857418 3.316488 2.362963 2.306304 1.355731 17 H 2.839234 5.607485 1.074533 2.194954 3.358363 18 H 4.551327 5.898009 2.188144 1.074879 2.245529 19 H 5.897402 4.551664 3.320059 2.245528 1.074878 20 H 5.607054 2.838970 3.393782 3.358365 2.194957 21 C 3.879651 3.879742 1.515747 2.345193 2.345194 22 H 3.417572 3.417665 2.212030 3.193639 3.193643 23 H 4.647025 4.646884 2.162118 3.021444 3.021445 16 17 18 19 20 16 C 0.000000 17 H 3.393780 0.000000 18 H 3.320061 2.690825 0.000000 19 H 2.188146 4.337319 2.638561 0.000000 20 H 1.074534 4.385649 4.337323 2.690829 0.000000 21 C 1.515749 2.273392 3.396144 3.396146 2.273394 22 H 2.212038 2.667945 4.206375 4.206379 2.667964 23 H 2.162115 2.695234 4.009684 4.009687 2.695223 21 22 23 21 C 0.000000 22 H 1.098299 0.000000 23 H 1.111776 1.759390 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0905719 0.8666640 0.5932393 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.6418086507 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000168 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000085 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.133392259756E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=8.99D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.33D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.94D-05 Max=9.71D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.64D-05 Max=1.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=2.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.12D-07 Max=5.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-07 Max=8.69D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-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 -0.000704832 0.000005010 0.000355279 2 1 0.000071452 0.000001985 0.000186826 3 6 -0.000704116 -0.000006027 0.000356932 4 1 0.000071603 -0.000001948 0.000187101 5 6 -0.002009069 0.000213332 -0.001824431 6 6 -0.004556770 0.000018406 -0.004875349 7 1 -0.000407120 -0.000007849 -0.000426395 8 6 -0.004556995 -0.000021824 -0.004876058 9 1 -0.000407034 0.000007517 -0.000426376 10 6 -0.002009200 -0.000215123 -0.001825766 11 8 0.000348109 0.000795858 0.000319729 12 8 0.000349462 -0.000796535 0.000320051 13 6 0.004121241 -0.000052297 0.003510490 14 6 0.000936066 -0.000064339 0.000857135 15 6 0.000938671 0.000065320 0.000859577 16 6 0.004124957 0.000056446 0.003513773 17 1 0.000494539 0.000003183 0.000434429 18 1 -0.000050993 0.000006272 -0.000035703 19 1 -0.000050529 -0.000006295 -0.000035323 20 1 0.000495020 -0.000002697 0.000434844 21 6 0.003260409 0.000001528 0.002798864 22 1 0.000265293 0.000000241 -0.000107570 23 1 -0.000020163 -0.000000165 0.000297942 ------------------------------------------------------------------- Cartesian Forces: Max 0.004876058 RMS 0.001655321 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 = 0.000000366 at pt 68 Maximum DWI gradient std dev = 0.003364355 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31062 NET REACTION COORDINATE UP TO THIS POINT = 4.34790 # 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 -2.225326 0.666177 0.427900 2 1 0 -2.976278 1.264665 0.950098 3 6 0 -2.224825 -0.667748 0.427817 4 1 0 -2.975332 -1.266864 0.949935 5 6 0 -1.179460 -1.460206 -0.302326 6 6 0 -0.251737 -0.668452 -1.167875 7 1 0 0.421173 -1.262764 -1.792252 8 6 0 -0.252257 0.668545 -1.167814 9 1 0 0.420169 1.263438 -1.792161 10 6 0 -1.180579 1.459506 -0.302176 11 8 0 -1.109856 -2.664086 -0.201227 12 8 0 -1.111896 2.663430 -0.200969 13 6 0 1.728054 -1.181134 0.710592 14 6 0 2.581710 -0.736068 -0.243352 15 6 0 2.581143 0.737526 -0.243538 16 6 0 1.727147 1.182176 0.710298 17 1 0 1.463612 -2.192620 0.958414 18 1 0 3.174708 -1.318327 -0.924983 19 1 0 3.173689 1.320069 -0.925319 20 1 0 1.461938 2.193521 0.957878 21 6 0 1.169873 0.000401 1.478434 22 1 0 0.075852 -0.000012 1.580256 23 1 0 1.566852 0.000686 2.516309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093073 0.000000 3 C 1.333924 2.138148 0.000000 4 H 2.138148 2.531529 1.093073 0.000000 5 C 2.479631 3.496004 1.501295 2.197884 0.000000 6 C 2.867540 3.955487 2.537579 3.501597 1.495567 7 H 3.956494 5.044904 3.504862 4.365301 2.195652 8 C 2.537580 3.501601 2.867533 3.955478 2.477975 9 H 3.504859 4.365299 3.956485 5.044893 3.492371 10 C 1.501293 2.197883 2.479627 3.496000 2.919713 11 O 3.568014 4.499352 2.371543 2.599500 1.210121 12 O 2.371545 2.599504 3.568015 4.499354 4.125436 13 C 4.372836 5.307546 3.996096 4.710252 3.091524 14 C 5.052174 6.026482 4.853649 5.708449 3.830699 15 C 4.853665 5.708553 5.052013 6.026307 4.356101 16 C 3.996004 4.710257 4.372653 5.307404 4.056594 17 H 4.697066 5.627212 4.026330 4.534459 3.018563 18 H 5.910069 6.929821 5.604309 6.429693 4.400751 19 H 5.604297 6.429803 5.909852 6.929593 5.202687 20 H 4.026112 4.534380 4.696813 5.627051 4.681327 21 C 3.615834 4.366700 3.615825 4.366692 3.289961 22 H 2.658411 3.363332 2.658402 3.363323 2.692970 23 H 4.380062 4.968973 4.380116 4.969069 4.197754 6 7 8 9 10 6 C 0.000000 7 H 1.093555 0.000000 8 C 1.336997 2.138547 0.000000 9 H 2.138548 2.526202 1.093555 0.000000 10 C 2.477981 3.492377 1.495571 2.195653 0.000000 11 O 2.377674 2.615170 3.574381 4.505274 4.125434 12 O 3.574384 4.505273 2.377675 2.615166 1.210121 13 C 2.776880 2.824683 3.297174 3.735007 4.056948 14 C 2.981231 2.710059 3.295289 3.327024 4.356469 15 C 3.294903 3.326432 2.981141 2.710097 3.830828 16 C 3.296717 3.734442 2.776538 2.824376 3.091421 17 H 3.128357 3.085040 3.956175 4.538587 4.681758 18 H 3.495978 2.887421 3.968717 3.873628 5.203150 19 H 3.968198 3.872847 3.495768 2.887300 4.400841 20 H 3.955553 4.537876 3.127713 3.084324 3.018180 21 C 3.077546 3.585181 3.077580 3.585263 3.290012 22 H 2.847165 3.617679 2.847194 3.617741 2.693020 23 H 4.162718 4.633852 4.162686 4.633825 4.197664 11 12 13 14 15 11 O 0.000000 12 O 5.327517 0.000000 13 C 3.329309 4.865896 0.000000 14 C 4.164936 5.020071 1.355294 0.000000 15 C 5.019585 4.165268 2.306379 1.473594 0.000000 16 C 4.865511 3.329368 2.363311 2.306379 1.355295 17 H 2.861780 5.617708 1.074453 2.194523 3.358470 18 H 4.548888 5.895216 2.187861 1.074846 2.245711 19 H 5.894621 4.549236 3.319952 2.245710 1.074846 20 H 5.617295 2.861532 3.394152 3.358472 2.194525 21 C 3.888177 3.888263 1.515643 2.345254 2.345255 22 H 3.417144 3.417226 2.209330 3.185380 3.185383 23 H 4.653039 4.652902 2.164093 3.031249 3.031249 16 17 18 19 20 16 C 0.000000 17 H 3.394151 0.000000 18 H 3.319954 2.690617 0.000000 19 H 2.187862 4.337257 2.638396 0.000000 20 H 1.074454 4.386142 4.337260 2.690621 0.000000 21 C 1.515645 2.272894 3.396295 3.396296 2.272896 22 H 2.209337 2.668351 4.197271 4.197275 2.668366 23 H 2.164090 2.692264 4.020881 4.020883 2.692255 21 22 23 21 C 0.000000 22 H 1.098749 0.000000 23 H 1.111205 1.760477 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0874808 0.8599569 0.5914985 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.0531958343 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000168 0.000000 0.000225 Rot= 1.000000 0.000000 -0.000090 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.121316065910E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=8.98D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.32D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=9.74D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.62D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=2.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-07 Max=8.48D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=3.06D-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 -0.000622842 0.000003290 0.000265797 2 1 0.000057201 0.000001490 0.000148966 3 6 -0.000622195 -0.000004133 0.000267176 4 1 0.000057340 -0.000001456 0.000149199 5 6 -0.001715133 0.000187212 -0.001538769 6 6 -0.003975751 0.000003696 -0.004176496 7 1 -0.000380446 -0.000007184 -0.000391426 8 6 -0.003975749 -0.000006733 -0.004176842 9 1 -0.000380358 0.000006878 -0.000391394 10 6 -0.001715167 -0.000188737 -0.001539726 11 8 0.000222010 0.000707922 0.000189250 12 8 0.000223178 -0.000708543 0.000189455 13 6 0.003542500 -0.000034598 0.002990637 14 6 0.000844199 -0.000046134 0.000786518 15 6 0.000846337 0.000047041 0.000788517 16 6 0.003545554 0.000038105 0.002993333 17 1 0.000423196 0.000005307 0.000365591 18 1 -0.000044036 0.000005746 -0.000025496 19 1 -0.000043651 -0.000005756 -0.000025190 20 1 0.000423622 -0.000004906 0.000365952 21 6 0.003007650 0.000001392 0.002553496 22 1 0.000248625 0.000000213 -0.000045925 23 1 0.000033916 -0.000000112 0.000257376 ------------------------------------------------------------------- Cartesian Forces: Max 0.004176842 RMS 0.001434374 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 = 0.000000363 at pt 68 Maximum DWI gradient std dev = 0.003356236 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31062 NET REACTION COORDINATE UP TO THIS POINT = 4.65852 # 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 -2.227702 0.666155 0.428834 2 1 0 -2.974283 1.264971 0.956858 3 6 0 -2.227198 -0.667730 0.428756 4 1 0 -2.973331 -1.267170 0.956705 5 6 0 -1.185920 -1.459384 -0.308031 6 6 0 -0.266805 -0.668252 -1.183678 7 1 0 0.403850 -1.262995 -1.810043 8 6 0 -0.267324 0.668334 -1.183618 9 1 0 0.402850 1.263654 -1.809949 10 6 0 -1.187038 1.458678 -0.307884 11 8 0 -1.109340 -2.662206 -0.200813 12 8 0 -1.111377 2.661549 -0.200555 13 6 0 1.741361 -1.181268 0.721918 14 6 0 2.585018 -0.736242 -0.240382 15 6 0 2.584460 0.737703 -0.240560 16 6 0 1.740466 1.182322 0.721633 17 1 0 1.482228 -2.192802 0.974774 18 1 0 3.173096 -1.318256 -0.926422 19 1 0 3.172093 1.319996 -0.926744 20 1 0 1.480573 2.193722 0.974255 21 6 0 1.181629 0.000407 1.488249 22 1 0 0.086193 -0.000003 1.579204 23 1 0 1.569983 0.000682 2.528811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093057 0.000000 3 C 1.333885 2.138308 0.000000 4 H 2.138307 2.532142 1.093057 0.000000 5 C 2.479153 3.495755 1.501277 2.198031 0.000000 6 C 2.868093 3.955969 2.538324 3.502175 1.495801 7 H 3.957178 5.045606 3.505564 4.365806 2.195900 8 C 2.538324 3.502177 2.868087 3.955962 2.477429 9 H 3.505561 4.365805 3.957170 5.045596 3.492117 10 C 1.501275 2.198031 2.479149 3.495751 2.918062 11 O 3.567237 4.498993 2.371476 2.600083 1.210017 12 O 2.371478 2.600087 3.567238 4.498995 4.123008 13 C 4.387748 5.317573 4.012372 4.721316 3.115625 14 C 5.057356 6.028604 4.858999 5.710529 3.840245 15 C 4.859023 5.710643 5.057201 6.028432 4.364345 16 C 4.012295 4.721336 4.387577 5.317438 4.074623 17 H 4.715429 5.640657 4.047694 4.550728 3.050001 18 H 5.911280 6.928930 5.605611 6.428634 4.404922 19 H 5.605612 6.428757 5.911073 6.928711 5.205769 20 H 4.047499 4.550673 4.715193 5.640509 4.701023 21 C 3.631683 4.376426 3.631672 4.376412 3.311027 22 H 2.668563 3.369568 2.668552 3.369556 2.703650 23 H 4.390350 4.971903 4.390398 4.971988 4.215978 6 7 8 9 10 6 C 0.000000 7 H 1.093540 0.000000 8 C 1.336586 2.138437 0.000000 9 H 2.138437 2.526649 1.093540 0.000000 10 C 2.477434 3.492121 1.495804 2.195900 0.000000 11 O 2.377340 2.614797 3.573149 4.504267 4.123007 12 O 3.573151 4.504265 2.377340 2.614793 1.210018 13 C 2.815530 2.864689 3.329701 3.765582 4.074964 14 C 3.004551 2.738394 3.316381 3.350371 4.364704 15 C 3.316005 3.349795 3.004469 2.738435 3.840382 16 C 3.329260 3.765037 2.815206 2.864392 3.115535 17 H 3.168956 3.127723 3.988193 4.568023 4.701436 18 H 3.510214 2.907329 3.981102 3.888591 5.206219 19 H 3.980598 3.887831 3.510019 2.907221 4.405025 20 H 3.987593 4.567333 3.168338 3.127028 3.049643 21 C 3.111954 3.616608 3.111987 3.616684 3.311078 22 H 2.864382 3.630847 2.864408 3.630903 2.703696 23 H 4.195693 4.667162 4.195663 4.667134 4.215894 11 12 13 14 15 11 O 0.000000 12 O 5.323756 0.000000 13 C 3.342321 4.874045 0.000000 14 C 4.166437 5.020947 1.354926 0.000000 15 C 5.020470 4.166772 2.306432 1.473945 0.000000 16 C 4.873675 3.342387 2.363590 2.306432 1.354927 17 H 2.884194 5.627869 1.074378 2.194155 3.358543 18 H 4.546644 5.892575 2.187613 1.074815 2.245855 19 H 5.891993 4.547002 3.319849 2.245855 1.074814 20 H 5.627475 2.883964 3.394442 3.358545 2.194158 21 C 3.897561 3.897642 1.515558 2.345275 2.345275 22 H 3.418346 3.418417 2.206787 3.177588 3.177591 23 H 4.660536 4.660402 2.165927 3.040030 3.040029 16 17 18 19 20 16 C 0.000000 17 H 3.394441 0.000000 18 H 3.319850 2.690429 0.000000 19 H 2.187615 4.337184 2.638252 0.000000 20 H 1.074379 4.386524 4.337187 2.690433 0.000000 21 C 1.515560 2.272483 3.396387 3.396388 2.272485 22 H 2.206793 2.668823 4.188665 4.188669 2.668836 23 H 2.165925 2.689629 4.030906 4.030906 2.689621 21 22 23 21 C 0.000000 22 H 1.099206 0.000000 23 H 1.110671 1.761643 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0844212 0.8532070 0.5897015 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.4613923573 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000167 0.000000 0.000208 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=915788. 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) = 0.110859587369E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=8.97D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.32D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.80D-05 Max=9.76D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=1.66D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.98D-07 Max=5.14D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-07 Max=8.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=2.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=3.02D-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 -0.000544460 0.000002350 0.000196333 2 1 0.000044577 0.000001034 0.000117251 3 6 -0.000543918 -0.000003045 0.000197427 4 1 0.000044697 -0.000001004 0.000117437 5 6 -0.001453234 0.000158998 -0.001287823 6 6 -0.003452963 -0.000006879 -0.003555138 7 1 -0.000351338 -0.000006067 -0.000353141 8 6 -0.003452847 0.000004190 -0.003555270 9 1 -0.000351254 0.000005788 -0.000353103 10 6 -0.001453200 -0.000160294 -0.001288496 11 8 0.000120452 0.000613558 0.000076981 12 8 0.000121449 -0.000614122 0.000077097 13 6 0.003032979 -0.000022375 0.002535350 14 6 0.000756160 -0.000033457 0.000715611 15 6 0.000757899 0.000034295 0.000717230 16 6 0.003035512 0.000025335 0.002537581 17 1 0.000359342 0.000006464 0.000305324 18 1 -0.000037953 0.000005379 -0.000017230 19 1 -0.000037641 -0.000005381 -0.000016989 20 1 0.000359714 -0.000006136 0.000305634 21 6 0.002744355 0.000001254 0.002304110 22 1 0.000228717 0.000000188 0.000001751 23 1 0.000072953 -0.000000072 0.000222073 ------------------------------------------------------------------- Cartesian Forces: Max 0.003555270 RMS 0.001236889 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 = 0.000000351 at pt 68 Maximum DWI gradient std dev = 0.003388490 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31062 NET REACTION COORDINATE UP TO THIS POINT = 4.96914 # 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 -2.230100 0.666132 0.429638 2 1 0 -2.972552 1.265265 0.963062 3 6 0 -2.229594 -0.667709 0.429565 4 1 0 -2.971595 -1.267463 0.962919 5 6 0 -1.192268 -1.458581 -0.313547 6 6 0 -0.281948 -0.668082 -1.199252 7 1 0 0.385511 -1.263237 -1.828601 8 6 0 -0.282466 0.668152 -1.199192 9 1 0 0.384515 1.263881 -1.828504 10 6 0 -1.193387 1.457869 -0.313403 11 8 0 -1.109060 -2.660349 -0.200696 12 8 0 -1.111094 2.659690 -0.200438 13 6 0 1.754534 -1.181375 0.733057 14 6 0 2.588458 -0.736384 -0.237271 15 6 0 2.587907 0.737849 -0.237443 16 6 0 1.753649 1.182442 0.732782 17 1 0 1.500486 -2.192937 0.990619 18 1 0 3.171552 -1.318192 -0.927680 19 1 0 3.170563 1.319932 -0.927989 20 1 0 1.498849 2.193874 0.990116 21 6 0 1.194003 0.000412 1.498494 22 1 0 0.097381 0.000007 1.580205 23 1 0 1.575305 0.000679 2.541135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093040 0.000000 3 C 1.333841 2.138456 0.000000 4 H 2.138456 2.532729 1.093040 0.000000 5 C 2.478674 3.495494 1.501245 2.198156 0.000000 6 C 2.868572 3.956360 2.538970 3.502633 1.496009 7 H 3.957717 5.046116 3.506100 4.366091 2.196118 8 C 2.538970 3.502635 2.868568 3.956355 2.476913 9 H 3.506097 4.366090 3.957711 5.046109 3.491867 10 C 1.501243 2.198156 2.478670 3.495491 2.916449 11 O 3.566445 4.498598 2.371379 2.600609 1.209920 12 O 2.371380 2.600612 3.566445 4.498599 4.120623 13 C 4.402573 5.327691 4.028553 4.732498 3.139405 14 C 5.062640 6.030940 4.864465 5.712853 3.849842 15 C 4.864497 5.712976 5.062491 6.030772 4.372622 16 C 4.028490 4.732533 4.402412 5.327563 4.092461 17 H 4.733524 5.654024 4.068734 4.566922 3.080756 18 H 5.912503 6.928143 5.606926 6.427689 4.409058 19 H 5.606940 6.427825 5.912307 6.927933 5.208836 20 H 4.068561 4.566889 4.733304 5.653889 4.720389 21 C 3.648303 4.387108 3.648289 4.387089 3.332633 22 H 2.680428 3.377312 2.680416 3.377297 2.716057 23 H 4.402540 4.977198 4.402582 4.977273 4.235341 6 7 8 9 10 6 C 0.000000 7 H 1.093522 0.000000 8 C 1.336235 2.138367 0.000000 9 H 2.138367 2.527117 1.093521 0.000000 10 C 2.476917 3.491870 1.496011 2.196118 0.000000 11 O 2.377047 2.614524 3.571998 4.503343 4.120623 12 O 3.571999 4.503342 2.377047 2.614522 1.209920 13 C 2.853865 2.905687 3.362098 3.797080 4.092789 14 C 3.028086 2.768191 3.337697 3.374973 4.372973 15 C 3.337333 3.374415 3.028013 2.768234 3.849984 16 C 3.361674 3.796555 2.853556 2.905399 3.139328 17 H 3.209017 3.171043 4.019953 4.598090 4.720784 18 H 3.524635 2.928601 3.993685 3.904633 5.209274 19 H 3.993197 3.903893 3.524455 2.928504 4.409173 20 H 4.019373 4.597423 3.208423 3.170370 3.080422 21 C 3.146927 3.649661 3.146958 3.649731 3.332683 22 H 2.883680 3.646746 2.883704 3.646795 2.716098 23 H 4.229317 4.701881 4.229289 4.701851 4.235262 11 12 13 14 15 11 O 0.000000 12 O 5.320039 0.000000 13 C 3.355508 4.882316 0.000000 14 C 4.168288 5.022087 1.354616 0.000000 15 C 5.021620 4.168627 2.306469 1.474233 0.000000 16 C 4.881960 3.355579 2.363817 2.306470 1.354616 17 H 2.906448 5.637992 1.074308 2.193843 3.358590 18 H 4.544615 5.890117 2.187397 1.074785 2.245969 19 H 5.889547 4.544983 3.319751 2.245968 1.074785 20 H 5.637615 2.906235 3.394666 3.358591 2.193845 21 C 3.907812 3.907889 1.515490 2.345263 2.345264 22 H 3.421199 3.421259 2.204422 3.170324 3.170327 23 H 4.669531 4.669401 2.167607 3.047833 3.047832 16 17 18 19 20 16 C 0.000000 17 H 3.394665 0.000000 18 H 3.319752 2.690262 0.000000 19 H 2.187398 4.337103 2.638125 0.000000 20 H 1.074308 4.386811 4.337106 2.690266 0.000000 21 C 1.515491 2.272146 3.396431 3.396431 2.272147 22 H 2.204428 2.669329 4.180629 4.180632 2.669339 23 H 2.167606 2.687312 4.039815 4.039815 2.687306 21 22 23 21 C 0.000000 22 H 1.099661 0.000000 23 H 1.110177 1.762852 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0813831 0.8464255 0.5878438 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.8665988223 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000166 0.000000 0.000194 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=915788. 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) = 0.101847783318E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=8.97D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.32D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.74D-05 Max=9.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.60D-05 Max=1.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.89D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.90D-07 Max=5.03D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=9.92D-08 Max=8.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.30D-08 Max=2.20D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-09 Max=2.97D-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 -0.000469790 0.000001986 0.000145283 2 1 0.000034450 0.000000589 0.000091930 3 6 -0.000469372 -0.000002556 0.000146108 4 1 0.000034545 -0.000000564 0.000092071 5 6 -0.001225121 0.000130991 -0.001073642 6 6 -0.002984118 -0.000014400 -0.003007312 7 1 -0.000320580 -0.000004568 -0.000313040 8 6 -0.002983953 0.000012035 -0.003007321 9 1 -0.000320506 0.000004315 -0.000313008 10 6 -0.001225043 -0.000132095 -0.001074104 11 8 0.000041289 0.000519959 -0.000015660 12 8 0.000042131 -0.000520467 -0.000015611 13 6 0.002585814 -0.000013638 0.002138745 14 6 0.000673195 -0.000024624 0.000646295 15 6 0.000674603 0.000025394 0.000647606 16 6 0.002587923 0.000016128 0.002140593 17 1 0.000303018 0.000006921 0.000253252 18 1 -0.000032530 0.000005105 -0.000010466 19 1 -0.000032276 -0.000005100 -0.000010276 20 1 0.000303341 -0.000006654 0.000253516 21 6 0.002477042 0.000001119 0.002057032 22 1 0.000207082 0.000000166 0.000036851 23 1 0.000098855 -0.000000044 0.000191156 ------------------------------------------------------------------- Cartesian Forces: Max 0.003007321 RMS 0.001061507 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 = 0.000000334 at pt 68 Maximum DWI gradient std dev = 0.003496591 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31062 NET REACTION COORDINATE UP TO THIS POINT = 5.27976 # 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 -2.232498 0.666109 0.430345 2 1 0 -2.971049 1.265540 0.968792 3 6 0 -2.231990 -0.667688 0.430275 4 1 0 -2.970086 -1.267738 0.968657 5 6 0 -1.198515 -1.457813 -0.318888 6 6 0 -0.297163 -0.667938 -1.214579 7 1 0 0.366276 -1.263487 -1.847756 8 6 0 -0.297680 0.667996 -1.214519 9 1 0 0.365284 1.264116 -1.847656 10 6 0 -1.199633 1.457096 -0.318746 11 8 0 -1.109018 -2.658545 -0.200904 12 8 0 -1.111049 2.657884 -0.200646 13 6 0 1.767576 -1.181460 0.744014 14 6 0 2.592032 -0.736499 -0.234023 15 6 0 2.591488 0.737969 -0.234188 16 6 0 1.766702 1.182540 0.743748 17 1 0 1.518357 -2.193031 1.005943 18 1 0 3.170090 -1.318136 -0.928754 19 1 0 3.169116 1.319875 -0.929051 20 1 0 1.516738 2.193986 1.005456 21 6 0 1.206944 0.000418 1.509128 22 1 0 0.109333 0.000017 1.583209 23 1 0 1.582720 0.000676 2.553295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093024 0.000000 3 C 1.333797 2.138593 0.000000 4 H 2.138593 2.533277 1.093024 0.000000 5 C 2.478208 3.495232 1.501203 2.198264 0.000000 6 C 2.868968 3.956654 2.539508 3.502970 1.496196 7 H 3.958119 5.046449 3.506477 4.366178 2.196308 8 C 2.539508 3.502971 2.868964 3.956650 2.476434 9 H 3.506475 4.366176 3.958114 5.046444 3.491632 10 C 1.501202 2.198263 2.478205 3.495229 2.914909 11 O 3.565670 4.498198 2.371279 2.601114 1.209830 12 O 2.371280 2.601117 3.565670 4.498199 4.118325 13 C 4.417294 5.337874 4.044616 4.743770 3.162883 14 C 5.068015 6.033472 4.870032 5.715401 3.859501 15 C 4.870072 5.715532 5.067871 6.033307 4.380954 16 C 4.044567 4.743819 4.417142 5.337753 4.110131 17 H 4.751306 5.667262 4.089397 4.582977 3.110807 18 H 5.913741 6.927456 5.608254 6.426856 4.413181 19 H 5.608279 6.427004 5.913554 6.927253 5.211915 20 H 4.089246 4.582967 4.751103 5.667140 4.739423 21 C 3.665607 4.398650 3.665591 4.398626 3.354746 22 H 2.693872 3.386416 2.693860 3.386399 2.730148 23 H 4.416515 4.984710 4.416552 4.984776 4.255807 6 7 8 9 10 6 C 0.000000 7 H 1.093500 0.000000 8 C 1.335934 2.138330 0.000000 9 H 2.138330 2.527603 1.093500 0.000000 10 C 2.476436 3.491635 1.496197 2.196309 0.000000 11 O 2.376797 2.614345 3.570933 4.502514 4.118325 12 O 3.570934 4.502512 2.376797 2.614343 1.209830 13 C 2.891874 2.947481 3.394351 3.829362 4.110446 14 C 3.051825 2.799258 3.359228 3.400688 4.381297 15 C 3.358875 3.400147 3.051759 2.799302 3.859649 16 C 3.393943 3.828856 2.891580 2.947202 3.162818 17 H 3.248498 3.214801 4.051410 4.628657 4.739800 18 H 3.539251 2.951090 4.006471 3.921650 5.212341 19 H 4.005997 3.920931 3.539083 2.951003 4.413306 20 H 4.050852 4.628013 3.247929 3.214148 3.110497 21 C 3.182392 3.684135 3.182421 3.684199 3.354795 22 H 2.904999 3.665240 2.905019 3.665282 2.730184 23 H 4.263552 4.737837 4.263524 4.737805 4.255733 11 12 13 14 15 11 O 0.000000 12 O 5.316430 0.000000 13 C 3.368894 4.890749 0.000000 14 C 4.170507 5.023521 1.354353 0.000000 15 C 5.023063 4.170848 2.306495 1.474469 0.000000 16 C 4.890406 3.368971 2.364001 2.306495 1.354354 17 H 2.928529 5.648099 1.074241 2.193577 3.358616 18 H 4.542822 5.887872 2.187208 1.074758 2.246057 19 H 5.887314 4.543198 3.319659 2.246056 1.074757 20 H 5.647739 2.928335 3.394835 3.358617 2.193579 21 C 3.918926 3.918998 1.515436 2.345227 2.345228 22 H 3.425696 3.425745 2.202250 3.163634 3.163636 23 H 4.680013 4.679886 2.169128 3.054714 3.054713 16 17 18 19 20 16 C 0.000000 17 H 3.394835 0.000000 18 H 3.319660 2.690115 0.000000 19 H 2.187209 4.337017 2.638011 0.000000 20 H 1.074241 4.387018 4.337020 2.690118 0.000000 21 C 1.515437 2.271870 3.396439 3.396439 2.271871 22 H 2.202255 2.669840 4.173214 4.173218 2.669848 23 H 2.169127 2.685292 4.047675 4.047674 2.685287 21 22 23 21 C 0.000000 22 H 1.100108 0.000000 23 H 1.109726 1.764068 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0783595 0.8396238 0.5859226 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.2692360061 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000166 0.000000 0.000184 Rot= 1.000000 0.000000 -0.000104 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.941179293540E-02 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=8.97D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.32D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.69D-05 Max=9.81D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.59D-05 Max=1.56D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.86D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.83D-07 Max=4.91D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=9.78D-08 Max=9.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.28D-08 Max=2.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=2.92D-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 -0.000398859 0.000001994 0.000110461 2 1 0.000027060 0.000000152 0.000072477 3 6 -0.000398568 -0.000002463 0.000111042 4 1 0.000027128 -0.000000132 0.000072576 5 6 -0.001029371 0.000105174 -0.000894279 6 6 -0.002565101 -0.000019617 -0.002528445 7 1 -0.000289002 -0.000002840 -0.000272673 8 6 -0.002564940 0.000017551 -0.002528415 9 1 -0.000288937 0.000002614 -0.000272649 10 6 -0.001029268 -0.000106109 -0.000894584 11 8 -0.000018967 0.000432511 -0.000089272 12 8 -0.000018257 -0.000432966 -0.000089274 13 6 0.002194524 -0.000007256 0.001795093 14 6 0.000595948 -0.000018463 0.000580024 15 6 0.000597083 0.000019170 0.000581083 16 6 0.002196291 0.000009347 0.001796626 17 1 0.000253898 0.000006896 0.000208754 18 1 -0.000027631 0.000004885 -0.000004893 19 1 -0.000027427 -0.000004875 -0.000004744 20 1 0.000254174 -0.000006681 0.000208975 21 6 0.002211542 0.000000987 0.001817230 22 1 0.000184952 0.000000145 0.000061012 23 1 0.000113731 -0.000000024 0.000163877 ------------------------------------------------------------------- Cartesian Forces: Max 0.002565101 RMS 0.000906605 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 = 0.000000313 at pt 45 Maximum DWI gradient std dev = 0.003720434 at pt 36 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31062 NET REACTION COORDINATE UP TO THIS POINT = 5.59039 # 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 -2.234864 0.666086 0.430998 2 1 0 -2.969699 1.265791 0.974171 3 6 0 -2.234355 -0.667669 0.430931 4 1 0 -2.968732 -1.267989 0.974043 5 6 0 -1.204679 -1.457094 -0.324083 6 6 0 -0.312438 -0.667815 -1.229649 7 1 0 0.346280 -1.263744 -1.867338 8 6 0 -0.312954 0.667861 -1.229589 9 1 0 0.345293 1.264356 -1.867235 10 6 0 -1.205796 1.456370 -0.323943 11 8 0 -1.109222 -2.656818 -0.201462 12 8 0 -1.111249 2.656155 -0.201204 13 6 0 1.780490 -1.181529 0.754794 14 6 0 2.595743 -0.736594 -0.230633 15 6 0 2.595205 0.738068 -0.230793 16 6 0 1.779626 1.182621 0.754538 17 1 0 1.535826 -2.193093 1.020753 18 1 0 3.168734 -1.318086 -0.929630 19 1 0 3.167773 1.319825 -0.929915 20 1 0 1.534226 2.194064 1.020281 21 6 0 1.220400 0.000424 1.520105 22 1 0 0.121966 0.000027 1.588133 23 1 0 1.592096 0.000675 2.565299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093007 0.000000 3 C 1.333755 2.138717 0.000000 4 H 2.138716 2.533781 1.093007 0.000000 5 C 2.477766 3.494977 1.501157 2.198358 0.000000 6 C 2.869279 3.956854 2.539939 3.503193 1.496363 7 H 3.958396 5.046627 3.506711 4.366093 2.196473 8 C 2.539939 3.503194 2.869276 3.956851 2.475994 9 H 3.506709 4.366092 3.958392 5.046622 3.491420 10 C 1.501155 2.198357 2.477763 3.494975 2.913465 11 O 3.564936 4.497816 2.371194 2.601622 1.209746 12 O 2.371194 2.601625 3.564935 4.497817 4.116144 13 C 4.431883 5.348064 4.060531 4.755066 3.186086 14 C 5.073463 6.036161 4.875680 5.718130 3.869245 15 C 4.875727 5.718267 5.073324 6.036000 4.389368 16 C 4.060494 4.755127 4.431741 5.347951 4.127662 17 H 4.768734 5.680300 4.109632 4.598809 3.140167 18 H 5.914991 6.926849 5.609593 6.426116 4.417324 19 H 5.609629 6.426275 5.914813 6.926653 5.215040 20 H 4.109502 4.598820 4.768548 5.680192 4.758137 21 C 3.683491 4.410909 3.683473 4.410882 3.377336 22 H 2.708735 3.396689 2.708723 3.396673 2.745862 23 H 4.432114 4.994215 4.432148 4.994273 4.277333 6 7 8 9 10 6 C 0.000000 7 H 1.093475 0.000000 8 C 1.335676 2.138320 0.000000 9 H 2.138320 2.528100 1.093475 0.000000 10 C 2.475996 3.491422 1.496365 2.196473 0.000000 11 O 2.376586 2.614246 3.569955 4.501779 4.116144 12 O 3.569954 4.501777 2.376586 2.614245 1.209746 13 C 2.929550 2.989866 3.426445 3.862276 4.127964 14 C 3.075757 2.831391 3.380965 3.427359 4.389703 15 C 3.380623 3.426835 3.075697 2.831436 3.869398 16 C 3.426054 3.861789 2.929271 2.989596 3.186032 17 H 3.287379 3.258801 4.082534 4.659592 4.758496 18 H 3.554071 2.974642 4.019467 3.939534 5.215455 19 H 4.019008 3.938834 3.553916 2.974565 4.417459 20 H 4.081998 4.658970 3.286835 3.258170 3.139880 21 C 3.218273 3.719809 3.218301 3.719867 3.377383 22 H 2.928245 3.686152 2.928262 3.686187 2.745892 23 H 4.298344 4.774839 4.298317 4.774805 4.277262 11 12 13 14 15 11 O 0.000000 12 O 5.312973 0.000000 13 C 3.382505 4.899378 0.000000 14 C 4.173113 5.025276 1.354132 0.000000 15 C 5.024827 4.173456 2.306511 1.474661 0.000000 16 C 4.899048 3.382588 2.364150 2.306511 1.354132 17 H 2.950445 5.658215 1.074178 2.193349 3.358624 18 H 4.541292 5.885868 2.187042 1.074732 2.246124 19 H 5.885322 4.541676 3.319574 2.246123 1.074731 20 H 5.657873 2.950270 3.394961 3.358625 2.193351 21 C 3.930886 3.930954 1.515392 2.345176 2.345176 22 H 3.431807 3.431846 2.200279 3.157545 3.157548 23 H 4.691946 4.691822 2.170490 3.060737 3.060736 16 17 18 19 20 16 C 0.000000 17 H 3.394960 0.000000 18 H 3.319575 2.689985 0.000000 19 H 2.187043 4.336929 2.637911 0.000000 20 H 1.074178 4.387158 4.336931 2.689988 0.000000 21 C 1.515393 2.271644 3.396421 3.396421 2.271644 22 H 2.200283 2.670337 4.166455 4.166458 2.670343 23 H 2.170488 2.683544 4.054558 4.054557 2.683540 21 22 23 21 C 0.000000 22 H 1.100538 0.000000 23 H 1.109319 1.765258 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0753459 0.8328125 0.5839376 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.6699194972 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000167 0.000000 0.000180 Rot= 1.000000 0.000000 -0.000108 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.875207620123E-02 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=8.97D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.32D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.65D-05 Max=9.83D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=1.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.76D-07 Max=4.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=9.62D-08 Max=9.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.26D-08 Max=1.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-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 -0.000331711 0.000002201 0.000089222 2 1 0.000022224 -0.000000268 0.000057957 3 6 -0.000331530 -0.000002588 0.000089608 4 1 0.000022268 0.000000285 0.000058022 5 6 -0.000862658 0.000082874 -0.000745505 6 6 -0.002192025 -0.000023066 -0.002113236 7 1 -0.000257447 -0.000001060 -0.000233476 8 6 -0.002191886 0.000021280 -0.002113190 9 1 -0.000257395 0.000000859 -0.000233461 10 6 -0.000862531 -0.000083667 -0.000745709 11 8 -0.000064184 0.000354301 -0.000145799 12 8 -0.000063588 -0.000354711 -0.000145833 13 6 0.001853087 -0.000002552 0.001498860 14 6 0.000524594 -0.000014190 0.000517729 15 6 0.000525510 0.000014833 0.000518588 16 6 0.001854565 0.000004305 0.001500130 17 1 0.000211434 0.000006563 0.000171066 18 1 -0.000023197 0.000004694 -0.000000307 19 1 -0.000023033 -0.000004679 -0.000000191 20 1 0.000211672 -0.000006390 0.000171253 21 6 0.001952858 0.000000863 0.001588641 22 1 0.000163250 0.000000125 0.000075974 23 1 0.000119722 -0.000000012 0.000139658 ------------------------------------------------------------------- Cartesian Forces: Max 0.002192025 RMS 0.000770421 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 = 0.000000290 at pt 45 Maximum DWI gradient std dev = 0.004090108 at pt 36 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31063 NET REACTION COORDINATE UP TO THIS POINT = 5.90101 # 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 -2.237159 0.666066 0.431654 2 1 0 -2.968401 1.266020 0.979351 3 6 0 -2.236648 -0.667651 0.431590 4 1 0 -2.967432 -1.268217 0.979228 5 6 0 -1.210780 -1.456428 -0.329167 6 6 0 -0.327763 -0.667711 -1.244460 7 1 0 0.325662 -1.264002 -1.887189 8 6 0 -0.328278 0.667744 -1.244400 9 1 0 0.324678 1.264597 -1.887084 10 6 0 -1.211895 1.455699 -0.329028 11 8 0 -1.109685 -2.655181 -0.202401 12 8 0 -1.111709 2.654516 -0.202143 13 6 0 1.793275 -1.181583 0.765407 14 6 0 2.599595 -0.736670 -0.227098 15 6 0 2.599064 0.738148 -0.227251 16 6 0 1.792421 1.182687 0.765160 17 1 0 1.552887 -2.193129 1.035065 18 1 0 3.167508 -1.318041 -0.930289 19 1 0 3.166558 1.319781 -0.930564 20 1 0 1.551305 2.194116 1.034610 21 6 0 1.234309 0.000430 1.531378 22 1 0 0.135196 0.000037 1.594864 23 1 0 1.603277 0.000675 2.577154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092992 0.000000 3 C 1.333717 2.138828 0.000000 4 H 2.138828 2.534237 1.092992 0.000000 5 C 2.477354 3.494735 1.501108 2.198441 0.000000 6 C 2.869514 3.956970 2.540273 3.503319 1.496514 7 H 3.958566 5.046673 3.506823 4.365871 2.196615 8 C 2.540273 3.503320 2.869512 3.956968 2.475594 9 H 3.506821 4.365869 3.958563 5.046670 3.491234 10 C 1.501107 2.198441 2.477352 3.494733 2.912127 11 O 3.564254 4.497463 2.371132 2.602141 1.209669 12 O 2.371133 2.602144 3.564253 4.497463 4.114099 13 C 4.446301 5.358179 4.076253 4.766293 3.209046 14 C 5.078957 6.038945 4.881381 5.720974 3.879101 15 C 4.881434 5.721118 5.078824 6.038788 4.397893 16 C 4.076228 4.766366 4.446169 5.358074 4.145081 17 H 4.785765 5.693053 4.129388 4.614310 3.168866 18 H 5.916248 6.926288 5.610938 6.425435 4.421527 19 H 5.610984 6.425604 5.916079 6.926101 5.218247 20 H 4.129279 4.614342 4.785596 5.692960 4.776554 21 C 3.701831 4.423711 3.701812 4.423682 3.400371 22 H 2.724833 3.407914 2.724823 3.407899 2.763120 23 H 4.449142 5.005428 4.449173 5.005481 4.299857 6 7 8 9 10 6 C 0.000000 7 H 1.093448 0.000000 8 C 1.335455 2.138331 0.000000 9 H 2.138331 2.528600 1.093448 0.000000 10 C 2.475596 3.491235 1.496515 2.196615 0.000000 11 O 2.376410 2.614213 3.569060 4.501134 4.114099 12 O 3.569059 4.501133 2.376410 2.614212 1.209669 13 C 2.966890 3.032648 3.458370 3.895674 4.145369 14 C 3.099872 2.864395 3.402899 3.454833 4.398218 15 C 3.402568 3.454325 3.099819 2.864441 3.879258 16 C 3.457995 3.895206 2.966625 3.032387 3.209003 17 H 3.325655 3.302867 4.113313 4.690770 4.776894 18 H 3.569111 2.999111 4.032682 3.958176 5.218651 19 H 4.032237 3.957494 3.568967 2.999043 4.421671 20 H 4.112798 4.690170 3.325136 3.302259 3.168603 21 C 3.254498 3.756466 3.254524 3.756518 3.400416 22 H 2.953300 3.709281 2.953313 3.709309 2.763144 23 H 4.333635 4.812699 4.333609 4.812664 4.299789 11 12 13 14 15 11 O 0.000000 12 O 5.309697 0.000000 13 C 3.396368 4.908231 0.000000 14 C 4.176128 5.027379 1.353945 0.000000 15 C 5.026939 4.176473 2.306520 1.474818 0.000000 16 C 4.907914 3.396458 2.364270 2.306520 1.353945 17 H 2.972222 5.668370 1.074117 2.193155 3.358618 18 H 4.540059 5.884140 2.186898 1.074707 2.246176 19 H 5.883604 4.540450 3.319495 2.246175 1.074707 20 H 5.668046 2.972065 3.395049 3.358619 2.193156 21 C 3.943674 3.943737 1.515358 2.345114 2.345114 22 H 3.439487 3.439515 2.198510 3.152070 3.152072 23 H 4.705280 4.705159 2.171694 3.065967 3.065966 16 17 18 19 20 16 C 0.000000 17 H 3.395049 0.000000 18 H 3.319496 2.689870 0.000000 19 H 2.186899 4.336839 2.637822 0.000000 20 H 1.074118 4.387245 4.336841 2.689873 0.000000 21 C 1.515358 2.271458 3.396385 3.396385 2.271458 22 H 2.198514 2.670805 4.160366 4.160369 2.670811 23 H 2.171693 2.682042 4.060540 4.060538 2.682038 21 22 23 21 C 0.000000 22 H 1.100945 0.000000 23 H 1.108957 1.766397 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0723392 0.8260016 0.5818903 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.0694055564 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000172 0.000000 0.000182 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.819206132633E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=8.97D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.32D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.60D-05 Max=9.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.57D-05 Max=1.56D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.68D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=9.45D-08 Max=9.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.24D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.81D-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 -0.000268391 0.000002494 0.000078705 2 1 0.000019531 -0.000000670 0.000047311 3 6 -0.000268298 -0.000002809 0.000078942 4 1 0.000019556 0.000000684 0.000047350 5 6 -0.000720912 0.000064614 -0.000622326 6 6 -0.001861218 -0.000025137 -0.001755702 7 1 -0.000226716 0.000000625 -0.000196608 8 6 -0.001861106 0.000023598 -0.001755662 9 1 -0.000226674 -0.000000802 -0.000196600 10 6 -0.000720781 -0.000065287 -0.000622445 11 8 -0.000097894 0.000286276 -0.000187823 12 8 -0.000097390 -0.000286642 -0.000187882 13 6 0.001555962 0.000000924 0.001244780 14 6 0.000458973 -0.000011229 0.000459863 15 6 0.000459718 0.000011815 0.000460568 16 6 0.001557200 0.000000539 0.001245830 17 1 0.000174982 0.000006051 0.000139388 18 1 -0.000019217 0.000004516 0.000003421 19 1 -0.000019082 -0.000004498 0.000003513 20 1 0.000175184 -0.000005914 0.000139543 21 6 0.001705099 0.000000745 0.001374279 22 1 0.000142612 0.000000109 0.000083477 23 1 0.000118863 -0.000000002 0.000118080 ------------------------------------------------------------------- Cartesian Forces: Max 0.001861218 RMS 0.000651171 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 = 0.000000266 at pt 45 Maximum DWI gradient std dev = 0.004623394 at pt 36 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31063 NET REACTION COORDINATE UP TO THIS POINT = 6.21164 # 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 -2.239329 0.666048 0.432381 2 1 0 -2.967031 1.266225 0.984498 3 6 0 -2.238818 -0.667635 0.432318 4 1 0 -2.966061 -1.268422 0.984378 5 6 0 -1.216837 -1.455816 -0.334172 6 6 0 -0.343123 -0.667622 -1.259017 7 1 0 0.304551 -1.264260 -1.907172 8 6 0 -0.343637 0.667643 -1.258956 9 1 0 0.303571 1.264838 -1.907064 10 6 0 -1.217952 1.455081 -0.334034 11 8 0 -1.110430 -2.653646 -0.203758 12 8 0 -1.112451 2.652979 -0.203501 13 6 0 1.805929 -1.181625 0.775864 14 6 0 2.603592 -0.736731 -0.223406 15 6 0 2.603067 0.738214 -0.223554 16 6 0 1.805085 1.182741 0.775625 17 1 0 1.569539 -2.193144 1.048908 18 1 0 3.166438 -1.318001 -0.930709 19 1 0 3.165500 1.319742 -0.930973 20 1 0 1.567975 2.194146 1.048469 21 6 0 1.248607 0.000437 1.542902 22 1 0 0.148940 0.000048 1.603263 23 1 0 1.616085 0.000675 2.588864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092977 0.000000 3 C 1.333683 2.138929 0.000000 4 H 2.138928 2.534648 1.092977 0.000000 5 C 2.476974 3.494507 1.501060 2.198516 0.000000 6 C 2.869686 3.957022 2.540526 3.503368 1.496651 7 H 3.958651 5.046619 3.506836 4.365545 2.196735 8 C 2.540526 3.503368 2.869684 3.957020 2.475234 9 H 3.506835 4.365544 3.958649 5.046616 3.491073 10 C 1.501059 2.198516 2.476972 3.494506 2.910898 11 O 3.563629 4.497145 2.371095 2.602668 1.209598 12 O 2.371095 2.602670 3.563628 4.497145 4.112198 13 C 4.460492 5.368114 4.091722 4.777332 3.231792 14 C 5.084459 6.041747 4.887093 5.723851 3.889092 15 C 4.887152 5.724001 5.084332 6.041596 4.406550 16 C 4.091708 4.777415 4.460371 5.368018 4.162410 17 H 4.802349 5.705423 4.148607 4.629356 3.196945 18 H 5.917497 6.925727 5.612273 6.424761 4.425828 19 H 5.612328 6.424939 5.917338 6.925547 5.221569 20 H 4.148519 4.629407 4.802198 5.705346 4.794696 21 C 3.720483 4.436851 3.720464 4.436821 3.423814 22 H 2.741961 3.419847 2.741952 3.419834 2.781824 23 H 4.467366 5.018024 4.467394 5.018072 4.323304 6 7 8 9 10 6 C 0.000000 7 H 1.093419 0.000000 8 C 1.335265 2.138359 0.000000 9 H 2.138359 2.529098 1.093418 0.000000 10 C 2.475235 3.491074 1.496652 2.196735 0.000000 11 O 2.376262 2.614227 3.568245 4.500574 4.112198 12 O 3.568244 4.500572 2.376262 2.614227 1.209598 13 C 3.003891 3.075654 3.490117 3.929423 4.162685 14 C 3.124163 2.898093 3.425023 3.482969 4.406867 15 C 3.424703 3.482477 3.124116 2.898141 3.889253 16 C 3.489758 3.928972 3.003640 3.075404 3.231759 17 H 3.363333 3.346854 4.143740 4.722085 4.795017 18 H 3.584382 3.024362 4.046128 3.977478 5.221961 19 H 4.045697 3.976815 3.584250 3.024303 4.425981 20 H 4.143248 4.721507 3.362839 3.346268 3.196705 21 C 3.290996 3.793905 3.291020 3.793952 3.423857 22 H 2.980026 3.734413 2.980036 3.734434 2.781841 23 H 4.369360 4.851239 4.369334 4.851203 4.323239 11 12 13 14 15 11 O 0.000000 12 O 5.306625 0.000000 13 C 3.410521 4.917345 0.000000 14 C 4.179582 5.029861 1.353787 0.000000 15 C 5.029430 4.179928 2.306523 1.474945 0.000000 16 C 4.917041 3.410617 2.364366 2.306523 1.353787 17 H 2.993905 5.678601 1.074060 2.192987 3.358601 18 H 4.539163 5.882721 2.186773 1.074685 2.246213 19 H 5.882196 4.539560 3.319422 2.246212 1.074685 20 H 5.678293 2.993767 3.395109 3.358602 2.192988 21 C 3.957276 3.957335 1.515330 2.345047 2.345047 22 H 3.448685 3.448702 2.196941 3.147202 3.147204 23 H 4.719962 4.719844 2.172750 3.070473 3.070472 16 17 18 19 20 16 C 0.000000 17 H 3.395109 0.000000 18 H 3.319423 2.689767 0.000000 19 H 2.186773 4.336749 2.637743 0.000000 20 H 1.074060 4.387291 4.336751 2.689770 0.000000 21 C 1.515330 2.271304 3.396337 3.396337 2.271304 22 H 2.196944 2.671236 4.154944 4.154947 2.671240 23 H 2.172749 2.680759 4.065697 4.065696 2.680755 21 22 23 21 C 0.000000 22 H 1.101322 0.000000 23 H 1.108637 1.767463 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0693361 0.8192014 0.5797840 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.4685347847 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000180 0.000000 0.000190 Rot= 1.000000 0.000000 -0.000115 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.771948591915E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=8.97D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.32D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.57D-05 Max=9.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.56D-05 Max=1.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.61D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=9.27D-08 Max=9.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.22D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.75D-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 -0.000208978 0.000002835 0.000076079 2 1 0.000018514 -0.000001066 0.000039546 3 6 -0.000208946 -0.000003086 0.000076210 4 1 0.000018524 0.000001079 0.000039568 5 6 -0.000600198 0.000050271 -0.000519934 6 6 -0.001569227 -0.000026133 -0.001449531 7 1 -0.000197471 0.000002125 -0.000162847 8 6 -0.001569136 0.000024821 -0.001449492 9 1 -0.000197438 -0.000002280 -0.000162844 10 6 -0.000600062 -0.000050841 -0.000520001 11 8 -0.000122896 0.000227832 -0.000218066 12 8 -0.000122473 -0.000228163 -0.000218138 13 6 0.001298126 0.000003481 0.001027924 14 6 0.000398693 -0.000009178 0.000406512 15 6 0.000399299 0.000009705 0.000407093 16 6 0.001299161 -0.000002261 0.001028790 17 1 0.000143871 0.000005454 0.000112930 18 1 -0.000015713 0.000004340 0.000006378 19 1 -0.000015602 -0.000004319 0.000006451 20 1 0.000144041 -0.000005346 0.000113058 21 6 0.001471497 0.000000636 0.001176297 22 1 0.000123429 0.000000092 0.000085166 23 1 0.000112985 0.000000003 0.000098854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569227 RMS 0.000547147 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 = 0.000000242 at pt 68 Maximum DWI gradient std dev = 0.005330056 at pt 36 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31063 NET REACTION COORDINATE UP TO THIS POINT = 6.52227 # 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 -2.241304 0.666032 0.433257 2 1 0 -2.965445 1.266410 0.989793 3 6 0 -2.240793 -0.667622 0.433195 4 1 0 -2.964474 -1.268606 0.989675 5 6 0 -1.222866 -1.455260 -0.339133 6 6 0 -0.358499 -0.667546 -1.273326 7 1 0 0.283069 -1.264515 -1.927173 8 6 0 -0.359012 0.667554 -1.273265 9 1 0 0.282092 1.265074 -1.927063 10 6 0 -1.223978 1.454519 -0.338996 11 8 0 -1.111493 -2.652226 -0.205584 12 8 0 -1.113511 2.651556 -0.205327 13 6 0 1.818449 -1.181657 0.786179 14 6 0 2.607736 -0.736779 -0.219548 15 6 0 2.607217 0.738268 -0.219691 16 6 0 1.817615 1.182785 0.785949 17 1 0 1.585786 -2.193143 1.062315 18 1 0 3.165548 -1.317965 -0.930865 19 1 0 3.164622 1.319707 -0.931119 20 1 0 1.584240 2.194160 1.061892 21 6 0 1.263227 0.000443 1.554635 22 1 0 0.163117 0.000059 1.613176 23 1 0 1.630327 0.000675 2.600433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092962 0.000000 3 C 1.333654 2.139019 0.000000 4 H 2.139019 2.535016 1.092962 0.000000 5 C 2.476627 3.494297 1.501013 2.198584 0.000000 6 C 2.869810 3.957026 2.540717 3.503363 1.496776 7 H 3.958674 5.046495 3.506779 4.365153 2.196837 8 C 2.540717 3.503363 2.869808 3.957025 2.474911 9 H 3.506777 4.365151 3.958672 5.046493 3.490937 10 C 1.501012 2.198584 2.476625 3.494296 2.909779 11 O 3.563064 4.496863 2.371078 2.603188 1.209532 12 O 2.371079 2.603190 3.563063 4.496862 4.110450 13 C 4.474383 5.377744 4.106857 4.788039 3.254348 14 C 5.089913 6.044470 4.892759 5.726655 3.899233 15 C 4.892823 5.726809 5.089792 6.044324 4.415356 16 C 4.106854 4.788132 4.474273 5.377657 4.179667 17 H 4.818424 5.717296 4.167219 4.643804 3.224446 18 H 5.918710 6.925099 5.613567 6.424024 4.430257 19 H 5.613631 6.424210 5.918559 6.924929 5.225030 20 H 4.167151 4.643873 4.818292 5.717234 4.812586 21 C 3.739282 4.450100 3.739264 4.450070 3.447620 22 H 2.759886 3.432223 2.759879 3.432213 2.801858 23 H 4.486522 5.031637 4.486548 5.031681 4.347586 6 7 8 9 10 6 C 0.000000 7 H 1.093388 0.000000 8 C 1.335101 2.138400 0.000000 9 H 2.138400 2.529589 1.093388 0.000000 10 C 2.474912 3.490937 1.496776 2.196837 0.000000 11 O 2.376136 2.614271 3.567508 4.500090 4.110451 12 O 3.567507 4.500089 2.376136 2.614271 1.209532 13 C 3.040555 3.118739 3.521679 3.963404 4.179929 14 C 3.148617 2.932330 3.447327 3.511644 4.415664 15 C 3.447018 3.511167 3.148576 2.932380 3.899398 16 C 3.521337 3.962971 3.040317 3.118499 3.254325 17 H 3.400428 3.390643 4.173818 4.753448 4.812887 18 H 3.599894 3.050274 4.059809 3.997352 5.225411 19 H 4.059393 3.996708 3.599773 3.050225 4.430417 20 H 4.173349 4.752892 3.399957 3.390080 3.224228 21 C 3.327697 3.831946 3.327719 3.831989 3.447661 22 H 3.008267 3.761330 3.008273 3.761345 2.801868 23 H 4.405447 4.890299 4.405421 4.890262 4.347524 11 12 13 14 15 11 O 0.000000 12 O 5.303783 0.000000 13 C 3.425015 4.926763 0.000000 14 C 4.183514 5.032762 1.353653 0.000000 15 C 5.032341 4.183861 2.306521 1.475047 0.000000 16 C 4.926471 3.425116 2.364442 2.306522 1.353654 17 H 3.015566 5.688957 1.074005 2.192841 3.358576 18 H 4.538652 5.881654 2.186663 1.074664 2.246241 19 H 5.881141 4.539055 3.319355 2.246240 1.074664 20 H 5.688667 3.015446 3.395145 3.358577 2.192842 21 C 3.971689 3.971744 1.515307 2.344979 2.344979 22 H 3.459354 3.459360 2.195564 3.142924 3.142925 23 H 4.735947 4.735833 2.173664 3.074323 3.074322 16 17 18 19 20 16 C 0.000000 17 H 3.395145 0.000000 18 H 3.319356 2.689675 0.000000 19 H 2.186664 4.336660 2.637672 0.000000 20 H 1.074005 4.387303 4.336662 2.689678 0.000000 21 C 1.515308 2.271176 3.396283 3.396283 2.271176 22 H 2.195566 2.671623 4.150172 4.150174 2.671627 23 H 2.173663 2.679670 4.070108 4.070107 2.679666 21 22 23 21 C 0.000000 22 H 1.101667 0.000000 23 H 1.108358 1.768441 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0663303 0.8124234 0.5776236 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.8682050088 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000191 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000118 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.732329785455E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=8.97D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.53D-05 Max=9.89D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.56D-05 Max=1.59D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.73D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.53D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.07D-08 Max=9.71D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.20D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.28D-09 Max=2.69D-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 -0.000153580 0.000003234 0.000078769 2 1 0.000018745 -0.000001479 0.000033818 3 6 -0.000153593 -0.000003429 0.000078830 4 1 0.000018745 0.000001492 0.000033828 5 6 -0.000497133 0.000039353 -0.000434243 6 6 -0.001312726 -0.000026288 -0.001188465 7 1 -0.000170203 0.000003401 -0.000132608 8 6 -0.001312656 0.000025175 -0.001188433 9 1 -0.000170177 -0.000003535 -0.000132608 10 6 -0.000497001 -0.000039834 -0.000434280 11 8 -0.000141247 0.000177634 -0.000238992 12 8 -0.000140888 -0.000177935 -0.000239064 13 6 0.001075063 0.000005337 0.000843742 14 6 0.000343244 -0.000007751 0.000357535 15 6 0.000343744 0.000008226 0.000358015 16 6 0.001075924 -0.000004330 0.000844453 17 1 0.000117451 0.000004838 0.000090961 18 1 -0.000012714 0.000004159 0.000008626 19 1 -0.000012622 -0.000004136 0.000008684 20 1 0.000117594 -0.000004753 0.000091067 21 6 0.001254448 0.000000538 0.000996047 22 1 0.000105899 0.000000078 0.000082532 23 1 0.000103684 0.000000006 0.000081785 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312726 RMS 0.000456775 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 = 0.000000218 at pt 68 Maximum DWI gradient std dev = 0.006225277 at pt 36 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31063 NET REACTION COORDINATE UP TO THIS POINT = 6.83290 # 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 -2.242995 0.666018 0.434375 2 1 0 -2.963472 1.266574 0.995430 3 6 0 -2.242484 -0.667610 0.434314 4 1 0 -2.962501 -1.268770 0.995314 5 6 0 -1.228872 -1.454760 -0.344078 6 6 0 -0.373872 -0.667482 -1.287393 7 1 0 0.261325 -1.264762 -1.947100 8 6 0 -0.374384 0.667477 -1.287332 9 1 0 0.260350 1.265304 -1.946989 10 6 0 -1.229983 1.454013 -0.343940 11 8 0 -1.112923 -2.650940 -0.207948 12 8 0 -1.114939 2.650267 -0.207692 13 6 0 1.830823 -1.181681 0.796370 14 6 0 2.612020 -0.736817 -0.215510 15 6 0 2.611507 0.738312 -0.215647 16 6 0 1.829999 1.182821 0.796148 17 1 0 1.601630 -2.193129 1.075325 18 1 0 3.164855 -1.317933 -0.930731 19 1 0 3.163940 1.319677 -0.930975 20 1 0 1.600102 2.194161 1.074917 21 6 0 1.278093 0.000449 1.566537 22 1 0 0.177640 0.000070 1.624437 23 1 0 1.645798 0.000677 2.611866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092949 0.000000 3 C 1.333628 2.139099 0.000000 4 H 2.139099 2.535344 1.092949 0.000000 5 C 2.476315 3.494107 1.500969 2.198643 0.000000 6 C 2.869901 3.957005 2.540864 3.503327 1.496889 7 H 3.958655 5.046332 3.506677 4.364730 2.196922 8 C 2.540863 3.503327 2.869899 3.957004 2.474625 9 H 3.506676 4.364729 3.958654 5.046330 3.490824 10 C 1.500968 2.198643 2.476313 3.494105 2.908774 11 O 3.562562 4.496617 2.371076 2.603684 1.209471 12 O 2.371077 2.603687 3.562561 4.496616 4.108872 13 C 4.487875 5.386914 4.121551 4.798242 3.276725 14 C 5.095240 6.046988 4.898293 5.729254 3.909530 15 C 4.898362 5.729412 5.095125 6.046849 4.424316 16 C 4.121558 4.798343 4.487777 5.386838 4.196861 17 H 4.833910 5.728533 4.185131 4.657482 3.251405 18 H 5.919833 6.924317 5.614765 6.423127 4.434831 19 H 5.614837 6.423320 5.919692 6.924156 5.228647 20 H 4.185082 4.657569 4.833796 5.728489 4.830245 21 C 3.758036 4.463195 3.758018 4.463167 3.471737 22 H 2.778347 3.444745 2.778344 3.444741 2.823093 23 H 4.506313 5.045863 4.506338 5.045905 4.372600 6 7 8 9 10 6 C 0.000000 7 H 1.093358 0.000000 8 C 1.334959 2.138449 0.000000 9 H 2.138449 2.530066 1.093357 0.000000 10 C 2.474626 3.490825 1.496890 2.196922 0.000000 11 O 2.376027 2.614325 3.566847 4.499678 4.108873 12 O 3.566846 4.499677 2.376027 2.614325 1.209472 13 C 3.076873 3.161780 3.553046 3.997516 4.197109 14 C 3.173215 2.966967 3.469791 3.540742 4.424615 15 C 3.469494 3.540281 3.173180 2.967019 3.909697 16 C 3.552719 3.997100 3.076650 3.161550 3.276711 17 H 3.436953 3.434143 4.203552 4.784785 4.830528 18 H 3.615645 3.076739 4.073724 4.017716 5.229016 19 H 4.073322 4.017090 3.615535 3.076698 4.434999 20 H 4.203105 4.784252 3.436508 3.433603 3.251209 21 C 3.364527 3.870429 3.364547 3.870467 3.471774 22 H 3.037852 3.789812 3.037855 3.789820 2.823095 23 H 4.441816 4.929733 4.441791 4.929696 4.372539 11 12 13 14 15 11 O 0.000000 12 O 5.301207 0.000000 13 C 3.439915 4.936545 0.000000 14 C 4.187973 5.036131 1.353541 0.000000 15 C 5.035719 4.188321 2.306517 1.475129 0.000000 16 C 4.936266 3.440022 2.364502 2.306517 1.353541 17 H 3.037298 5.699506 1.073952 2.192713 3.358543 18 H 4.538580 5.880989 2.186569 1.074645 2.246259 19 H 5.880487 4.538988 3.319294 2.246258 1.074645 20 H 5.699233 3.037197 3.395163 3.358544 2.192714 21 C 3.986931 3.986981 1.515288 2.344912 2.344912 22 H 3.471460 3.471455 2.194366 3.139206 3.139207 23 H 4.753205 4.753094 2.174450 3.077587 3.077586 16 17 18 19 20 16 C 0.000000 17 H 3.395163 0.000000 18 H 3.319295 2.689591 0.000000 19 H 2.186569 4.336573 2.637610 0.000000 20 H 1.073953 4.387291 4.336575 2.689594 0.000000 21 C 1.515289 2.271069 3.396225 3.396225 2.271068 22 H 2.194368 2.671964 4.146018 4.146020 2.671967 23 H 2.174449 2.678749 4.073851 4.073849 2.678745 21 22 23 21 C 0.000000 22 H 1.101975 0.000000 23 H 1.108116 1.769323 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0633114 0.8056818 0.5754158 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.2694030616 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000205 0.000000 0.000223 Rot= 1.000000 0.000000 -0.000121 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.699354339235E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.20D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=9.91D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.55D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.46D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=8.87D-08 Max=9.75D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.18D-08 Max=1.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.63D-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 -0.000102352 0.000003755 0.000084594 2 1 0.000019892 -0.000001946 0.000029449 3 6 -0.000102385 -0.000003901 0.000084617 4 1 0.000019886 0.000001959 0.000029453 5 6 -0.000409017 0.000031300 -0.000361990 6 6 -0.001088523 -0.000025771 -0.000966667 7 1 -0.000145214 0.000004443 -0.000106009 8 6 -0.001088466 0.000024836 -0.000966642 9 1 -0.000145192 -0.000004558 -0.000106012 10 6 -0.000408896 -0.000031702 -0.000362009 11 8 -0.000154383 0.000134274 -0.000252624 12 8 -0.000154078 -0.000134552 -0.000252690 13 6 0.000882739 0.000006662 0.000688073 14 6 0.000292119 -0.000006746 0.000312687 15 6 0.000292525 0.000007168 0.000313089 16 6 0.000883459 -0.000005831 0.000688656 17 1 0.000095118 0.000004235 0.000072823 18 1 -0.000010248 0.000003975 0.000010223 19 1 -0.000010171 -0.000003950 0.000010267 20 1 0.000095238 -0.000004169 0.000072907 21 6 0.001055575 0.000000447 0.000834188 22 1 0.000090085 0.000000065 0.000076882 23 1 0.000092291 0.000000007 0.000066732 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088523 RMS 0.000378648 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 = 0.000000195 at pt 68 Maximum DWI gradient std dev = 0.007343994 at pt 36 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31062 NET REACTION COORDINATE UP TO THIS POINT = 7.14352 # 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 -2.244284 0.666006 0.435845 2 1 0 -2.960909 1.266718 1.001627 3 6 0 -2.243775 -0.667600 0.435784 4 1 0 -2.959939 -1.268912 1.001511 5 6 0 -1.234855 -1.454322 -0.349030 6 6 0 -0.389210 -0.667427 -1.301221 7 1 0 0.239426 -1.264998 -1.966874 8 6 0 -0.389720 0.667409 -1.301160 9 1 0 0.238453 1.265521 -1.966761 10 6 0 -1.235963 1.453569 -0.348894 11 8 0 -1.114787 -2.649814 -0.210941 12 8 0 -1.116799 2.649139 -0.210685 13 6 0 1.843034 -1.181698 0.806456 14 6 0 2.616430 -0.736847 -0.211279 15 6 0 2.615923 0.738347 -0.211411 16 6 0 1.842220 1.182849 0.806243 17 1 0 1.617070 -2.193107 1.087981 18 1 0 3.164363 -1.317904 -0.930284 19 1 0 3.163458 1.319651 -0.930519 20 1 0 1.615560 2.194153 1.087589 21 6 0 1.293125 0.000456 1.578572 22 1 0 0.192422 0.000081 1.636873 23 1 0 1.662281 0.000678 2.623170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092938 0.000000 3 C 1.333606 2.139170 0.000000 4 H 2.139169 2.535630 1.092938 0.000000 5 C 2.476039 3.493937 1.500928 2.198694 0.000000 6 C 2.869973 3.956976 2.540983 3.503285 1.496992 7 H 3.958617 5.046159 3.506555 4.364317 2.196990 8 C 2.540983 3.503285 2.869972 3.956975 2.474377 9 H 3.506554 4.364315 3.958616 5.046158 3.490736 10 C 1.500927 2.198694 2.476038 3.493936 2.907892 11 O 3.562129 4.496411 2.371084 2.604135 1.209416 12 O 2.371084 2.604137 3.562128 4.496410 4.107489 13 C 4.500837 5.395433 4.135662 4.807723 3.298920 14 C 5.100324 6.049142 4.903577 5.731478 3.919967 15 C 4.903651 5.731639 5.100217 6.049009 4.433422 16 C 4.135679 4.807832 4.500750 5.395368 4.213991 17 H 4.848697 5.738966 4.202219 4.670184 3.277846 18 H 5.920783 6.923258 5.615780 6.421939 4.439547 19 H 5.615860 6.422138 5.920652 6.923106 5.232419 20 H 4.202190 4.670288 4.848603 5.738939 4.847691 21 C 3.776513 4.475834 3.776496 4.475807 3.496100 22 H 2.797045 3.457080 2.797046 3.457080 2.845385 23 H 4.526401 5.060251 4.526425 5.060292 4.398226 6 7 8 9 10 6 C 0.000000 7 H 1.093328 0.000000 8 C 1.334836 2.138503 0.000000 9 H 2.138503 2.530519 1.093328 0.000000 10 C 2.474378 3.490736 1.496993 2.196990 0.000000 11 O 2.375928 2.614366 3.566268 4.499335 4.107490 12 O 3.566267 4.499334 2.375928 2.614366 1.209416 13 C 3.112827 3.204662 3.584192 4.031661 4.214225 14 C 3.197915 3.001867 3.492379 3.570150 4.433711 15 C 3.492093 3.569704 3.197887 3.001921 3.920137 16 C 3.583882 4.031263 3.112617 3.204443 3.298915 17 H 3.472916 3.477273 4.232936 4.816030 4.847954 18 H 3.631610 3.103639 4.087851 4.038480 5.232776 19 H 4.087463 4.037872 3.631511 3.103608 4.439722 20 H 4.232512 4.815518 3.472495 3.476757 3.277672 21 C 3.401401 3.909200 3.401419 3.909234 3.496134 22 H 3.068592 3.819637 3.068591 3.819639 2.845379 23 H 4.478373 4.969402 4.478348 4.969364 4.398167 11 12 13 14 15 11 O 0.000000 12 O 5.298953 0.000000 13 C 3.455310 4.946766 0.000000 14 C 4.193021 5.040029 1.353446 0.000000 15 C 5.039627 4.193368 2.306509 1.475194 0.000000 16 C 4.946500 3.455422 2.364547 2.306509 1.353447 17 H 3.059218 5.710334 1.073902 2.192599 3.358505 18 H 4.539004 5.880782 2.186487 1.074628 2.246271 19 H 5.880292 4.539416 3.319239 2.246270 1.074628 20 H 5.710078 3.059136 3.395166 3.358505 2.192600 21 C 4.003040 4.003086 1.515273 2.344849 2.344849 22 H 3.484990 3.484973 2.193334 3.136007 3.136009 23 H 4.771729 4.771620 2.175117 3.080331 3.080330 16 17 18 19 20 16 C 0.000000 17 H 3.395166 0.000000 18 H 3.319240 2.689514 0.000000 19 H 2.186487 4.336488 2.637555 0.000000 20 H 1.073902 4.387261 4.336490 2.689517 0.000000 21 C 1.515273 2.270977 3.396168 3.396168 2.270977 22 H 2.193336 2.672261 4.142440 4.142442 2.672263 23 H 2.175116 2.677973 4.077001 4.076999 2.677970 21 22 23 21 C 0.000000 22 H 1.102246 0.000000 23 H 1.107908 1.770104 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0602629 0.7989959 0.5731695 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.6733259091 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000223 0.000000 0.000247 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.672125009822E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.53D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=9.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-05 Max=1.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.39D-07 Max=4.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=8.67D-08 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.16D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-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 -0.000055445 0.000004498 0.000091797 2 1 0.000021726 -0.000002505 0.000025896 3 6 -0.000055486 -0.000004597 0.000091799 4 1 0.000021718 0.000002519 0.000025897 5 6 -0.000333777 0.000025569 -0.000300601 6 6 -0.000893548 -0.000024699 -0.000778943 7 1 -0.000122642 0.000005258 -0.000082977 8 6 -0.000893504 0.000023918 -0.000778924 9 1 -0.000122624 -0.000005356 -0.000082981 10 6 -0.000333664 -0.000025905 -0.000300608 11 8 -0.000163334 0.000096709 -0.000260478 12 8 -0.000163075 -0.000096965 -0.000260536 13 6 0.000717574 0.000007553 0.000557166 14 6 0.000244855 -0.000006035 0.000271706 15 6 0.000245185 0.000006409 0.000272040 16 6 0.000718175 -0.000006874 0.000557643 17 1 0.000076328 0.000003687 0.000057910 18 1 -0.000008317 0.000003779 0.000011233 19 1 -0.000008252 -0.000003754 0.000011268 20 1 0.000076429 -0.000003638 0.000057979 21 6 0.000875819 0.000000367 0.000690814 22 1 0.000075954 0.000000054 0.000069315 23 1 0.000079903 0.000000006 0.000053586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893548 RMS 0.000311526 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 = 0.000000173 at pt 68 Maximum DWI gradient std dev = 0.008752369 at pt 36 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31061 NET REACTION COORDINATE UP TO THIS POINT = 7.45413 # 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 -2.245021 0.665996 0.437797 2 1 0 -2.957508 1.266839 1.008627 3 6 0 -2.244512 -0.667592 0.437735 4 1 0 -2.956540 -1.269030 1.008511 5 6 0 -1.240800 -1.453955 -0.354013 6 6 0 -0.404467 -0.667380 -1.314800 7 1 0 0.217487 -1.265216 -1.986421 8 6 0 -0.404976 0.667349 -1.314739 9 1 0 0.216517 1.265721 -1.986307 10 6 0 -1.241907 1.453196 -0.353876 11 8 0 -1.117169 -2.648889 -0.214682 12 8 0 -1.119178 2.648210 -0.214427 13 6 0 1.855049 -1.181709 0.816456 14 6 0 2.620934 -0.736869 -0.206842 15 6 0 2.620433 0.738376 -0.206968 16 6 0 1.854245 1.182872 0.816253 17 1 0 1.632091 -2.193078 1.100327 18 1 0 3.164056 -1.317878 -0.929503 19 1 0 3.163163 1.319628 -0.929729 20 1 0 1.630600 2.194138 1.099951 21 6 0 1.308228 0.000462 1.590709 22 1 0 0.207359 0.000092 1.650309 23 1 0 1.679549 0.000680 2.634350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092931 0.000000 3 C 1.333587 2.139229 0.000000 4 H 2.139229 2.535869 1.092931 0.000000 5 C 2.475805 3.493793 1.500889 2.198734 0.000000 6 C 2.870039 3.956960 2.541092 3.503261 1.497086 7 H 3.958580 5.046009 3.506440 4.363952 2.197039 8 C 2.541091 3.503260 2.870039 3.956960 2.474171 9 H 3.506439 4.363951 3.958578 5.046007 3.490672 10 C 1.500889 2.198734 2.475804 3.493792 2.907150 11 O 3.561775 4.496249 2.371095 2.604514 1.209366 12 O 2.371095 2.604516 3.561774 4.496248 4.106340 13 C 4.513089 5.403057 4.148994 4.816212 3.320903 14 C 5.105008 6.050721 4.908446 5.733105 3.930504 15 C 4.908524 5.733269 5.104908 6.050595 4.442641 16 C 4.149021 4.816329 4.513015 5.403003 4.231038 17 H 4.862638 5.748378 4.218316 4.681648 3.303772 18 H 5.921434 6.921753 5.616478 6.420279 4.444375 19 H 5.616566 6.420485 5.921313 6.921611 5.236325 20 H 4.218306 4.681769 4.862563 5.748369 4.864928 21 C 3.794433 4.487653 3.794418 4.487629 3.520627 22 H 2.815631 3.468830 2.815636 3.468837 2.868574 23 H 4.546399 5.074291 4.546423 5.074331 4.424332 6 7 8 9 10 6 C 0.000000 7 H 1.093301 0.000000 8 C 1.334729 2.138556 0.000000 9 H 2.138556 2.530937 1.093301 0.000000 10 C 2.474171 3.490673 1.497086 2.197039 0.000000 11 O 2.375833 2.614367 3.565779 4.499061 4.106341 12 O 3.565778 4.499060 2.375833 2.614367 1.209366 13 C 3.148365 3.247261 3.615069 4.065733 4.231258 14 C 3.222646 3.036875 3.515024 3.599734 4.442920 15 C 3.514749 3.599303 3.222624 3.036932 3.930677 16 C 3.614775 4.065353 3.148169 3.247054 3.320909 17 H 3.508299 3.519949 4.261951 4.847108 4.865170 18 H 3.647733 3.130834 4.102137 4.059533 5.236670 19 H 4.101764 4.058944 3.647646 3.130813 4.444557 20 H 4.261550 4.846619 3.507903 3.519457 3.303620 21 C 3.438214 3.948102 3.438231 3.948133 3.520658 22 H 3.100277 3.850572 3.100273 3.850568 2.868560 23 H 4.514999 5.009156 4.514975 5.009119 4.424274 11 12 13 14 15 11 O 0.000000 12 O 5.297099 0.000000 13 C 3.471303 4.957522 0.000000 14 C 4.198725 5.044527 1.353367 0.000000 15 C 5.044135 4.199073 2.306499 1.475245 0.000000 16 C 4.957270 3.471420 2.364582 2.306500 1.353367 17 H 3.081467 5.721549 1.073853 2.192498 3.358462 18 H 4.539984 5.881095 2.186417 1.074613 2.246278 19 H 5.880618 4.540400 3.319189 2.246277 1.074613 20 H 5.721312 3.081404 3.395157 3.358463 2.192499 21 C 4.020081 4.020122 1.515259 2.344790 2.344790 22 H 3.499952 3.499924 2.192452 3.133283 3.133284 23 H 4.791537 4.791432 2.175680 3.082622 3.082621 16 17 18 19 20 16 C 0.000000 17 H 3.395157 0.000000 18 H 3.319190 2.689443 0.000000 19 H 2.186417 4.336406 2.637506 0.000000 20 H 1.073853 4.387217 4.336408 2.689446 0.000000 21 C 1.515259 2.270899 3.396114 3.396114 2.270898 22 H 2.192454 2.672515 4.139388 4.139390 2.672517 23 H 2.175679 2.677322 4.079633 4.079632 2.677319 21 22 23 21 C 0.000000 22 H 1.102482 0.000000 23 H 1.107731 1.770786 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0571624 0.7923930 0.5708974 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.0816148446 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000243 0.000000 0.000278 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.649831003784E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.70D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.45D-05 Max=9.95D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-05 Max=1.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.66D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=8.46D-08 Max=9.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.15D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.52D-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 -0.000012985 0.000005618 0.000098980 2 1 0.000024129 -0.000003209 0.000022717 3 6 -0.000013023 -0.000005678 0.000098979 4 1 0.000024119 0.000003225 0.000022718 5 6 -0.000269848 0.000021735 -0.000248056 6 6 -0.000724971 -0.000023143 -0.000620816 7 1 -0.000102500 0.000005853 -0.000063332 8 6 -0.000724934 0.000022500 -0.000620799 9 1 -0.000102483 -0.000005936 -0.000063335 10 6 -0.000269745 -0.000022013 -0.000248058 11 8 -0.000168837 0.000064338 -0.000263580 12 8 -0.000168618 -0.000064576 -0.000263626 13 6 0.000576377 0.000008114 0.000447668 14 6 0.000201144 -0.000005527 0.000234359 15 6 0.000201412 0.000005854 0.000234636 16 6 0.000576878 -0.000007561 0.000448059 17 1 0.000060593 0.000003198 0.000045718 18 1 -0.000006904 0.000003577 0.000011726 19 1 -0.000006850 -0.000003552 0.000011754 20 1 0.000060676 -0.000003162 0.000045773 21 6 0.000715572 0.000000297 0.000565522 22 1 0.000063429 0.000000044 0.000060746 23 1 0.000067370 0.000000005 0.000042246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724971 RMS 0.000254333 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 = 0.000000159 at pt 37 Maximum DWI gradient std dev = 0.010566146 at pt 48 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31059 NET REACTION COORDINATE UP TO THIS POINT = 7.76472 # 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 -2.245009 0.665987 0.440385 2 1 0 -2.952964 1.266933 1.016713 3 6 0 -2.244501 -0.667584 0.440324 4 1 0 -2.951998 -1.269122 1.016597 5 6 0 -1.246679 -1.453671 -0.359039 6 6 0 -0.419570 -0.667340 -1.328105 7 1 0 0.195648 -1.265410 -2.005657 8 6 0 -0.420078 0.667295 -1.328044 9 1 0 0.194680 1.265896 -2.005543 10 6 0 -1.247784 1.452906 -0.358903 11 8 0 -1.120178 -2.648215 -0.219321 12 8 0 -1.122183 2.647532 -0.219067 13 6 0 1.866812 -1.181716 0.826388 14 6 0 2.625476 -0.736885 -0.202192 15 6 0 2.624981 0.738399 -0.202313 16 6 0 1.866018 1.182891 0.826193 17 1 0 1.646657 -2.193045 1.112402 18 1 0 3.163897 -1.317854 -0.928375 19 1 0 3.163015 1.319609 -0.928591 20 1 0 1.645185 2.194118 1.112043 21 6 0 1.323286 0.000469 1.602912 22 1 0 0.222328 0.000103 1.664567 23 1 0 1.697355 0.000681 2.645412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092927 0.000000 3 C 1.333571 2.139275 0.000000 4 H 2.139275 2.536055 1.092927 0.000000 5 C 2.475619 3.493678 1.500854 2.198760 0.000000 6 C 2.870113 3.956977 2.541203 3.503278 1.497168 7 H 3.958563 5.045913 3.506358 4.363680 2.197066 8 C 2.541203 3.503278 2.870112 3.956977 2.474012 9 H 3.506357 4.363679 3.958562 5.045912 3.490635 10 C 1.500853 2.198760 2.475618 3.493677 2.906576 11 O 3.561515 4.496139 2.371104 2.604794 1.209323 12 O 2.371104 2.604796 3.561514 4.496138 4.105478 13 C 4.524387 5.409469 4.161283 4.823355 3.342608 14 C 5.109068 6.051447 4.912667 5.733841 3.941061 15 C 4.912750 5.734008 5.108975 6.051329 4.451908 16 C 4.161320 4.823479 4.524325 5.409427 4.247954 17 H 4.875524 5.756485 4.233182 4.691529 3.329146 18 H 5.921604 6.919573 5.616668 6.417902 4.449244 19 H 5.616764 6.418114 5.921494 6.919441 5.240312 20 H 4.233193 4.691667 4.875470 5.756495 4.881939 21 C 3.811445 4.498208 3.811431 4.498186 3.545207 22 H 2.833686 3.479519 2.833694 3.479532 2.892477 23 H 4.565852 5.087388 4.565875 5.087427 4.450753 6 7 8 9 10 6 C 0.000000 7 H 1.093278 0.000000 8 C 1.334636 2.138605 0.000000 9 H 2.138604 2.531306 1.093278 0.000000 10 C 2.474012 3.490635 1.497168 2.197066 0.000000 11 O 2.375736 2.614296 3.565391 4.498856 4.105479 12 O 3.565391 4.498855 2.375735 2.614296 1.209323 13 C 3.183389 3.289419 3.645585 4.099593 4.248159 14 C 3.247279 3.071790 3.537607 3.629322 4.452177 15 C 3.537345 3.628907 3.247263 3.071849 3.941237 16 C 3.645308 4.099231 3.183208 3.289223 3.342622 17 H 3.543042 3.562054 4.290538 4.877919 4.882160 18 H 3.663904 3.158131 4.116484 4.080724 5.240643 19 H 4.116126 4.080155 3.663828 3.158120 4.449434 20 H 4.290161 4.877453 3.542672 3.561587 3.329016 21 C 3.474821 3.986953 3.474835 3.986980 3.545235 22 H 3.132667 3.882368 3.132659 3.882358 2.892455 23 H 4.551534 5.048818 4.551510 5.048780 4.450697 11 12 13 14 15 11 O 0.000000 12 O 5.295747 0.000000 13 C 3.488013 4.968924 0.000000 14 C 4.205163 5.049704 1.353300 0.000000 15 C 5.049323 4.205510 2.306488 1.475285 0.000000 16 C 4.968686 3.488136 2.364607 2.306489 1.353300 17 H 3.104198 5.733277 1.073805 2.192406 3.358416 18 H 4.541577 5.881997 2.186357 1.074600 2.246281 19 H 5.881533 4.541996 3.319144 2.246280 1.074600 20 H 5.733058 3.104153 3.395140 3.358417 2.192407 21 C 4.038140 4.038176 1.515247 2.344737 2.344737 22 H 3.516383 3.516342 2.191705 3.130984 3.130985 23 H 4.812674 4.812572 2.176150 3.084520 3.084519 16 17 18 19 20 16 C 0.000000 17 H 3.395140 0.000000 18 H 3.319145 2.689377 0.000000 19 H 2.186357 4.336327 2.637463 0.000000 20 H 1.073806 4.387163 4.336328 2.689379 0.000000 21 C 1.515247 2.270831 3.396063 3.396063 2.270830 22 H 2.191706 2.672732 4.136809 4.136811 2.672734 23 H 2.176149 2.676775 4.081818 4.081817 2.676772 21 22 23 21 C 0.000000 22 H 1.102683 0.000000 23 H 1.107580 1.771372 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0539815 0.7859134 0.5686184 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4967540244 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000268 0.000000 0.000316 Rot= 1.000000 0.000000 -0.000132 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.631736545944E-02 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.83D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=9.97D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.53D-05 Max=1.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.64D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.27D-07 Max=4.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=8.25D-08 Max=9.63D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.13D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.47D-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 0.000024963 0.000007354 0.000105033 2 1 0.000027074 -0.000004126 0.000019517 3 6 0.000024927 -0.000007378 0.000105027 4 1 0.000027063 0.000004143 0.000019518 5 6 -0.000216080 0.000019299 -0.000202662 6 6 -0.000580275 -0.000021141 -0.000488514 7 1 -0.000084722 0.000006230 -0.000046859 8 6 -0.000580246 0.000020614 -0.000488502 9 1 -0.000084706 -0.000006299 -0.000046862 10 6 -0.000215989 -0.000019525 -0.000202664 11 8 -0.000171412 0.000037131 -0.000262544 12 8 -0.000171226 -0.000037356 -0.000262577 13 6 0.000456351 0.000008411 0.000356652 14 6 0.000160820 -0.000005148 0.000200464 15 6 0.000161038 0.000005431 0.000200696 16 6 0.000456766 -0.000007964 0.000356968 17 1 0.000047482 0.000002771 0.000035807 18 1 -0.000005969 0.000003370 0.000011778 19 1 -0.000005923 -0.000003346 0.000011798 20 1 0.000047552 -0.000002745 0.000035851 21 6 0.000574766 0.000000235 0.000457577 22 1 0.000052406 0.000000036 0.000051894 23 1 0.000055339 0.000000003 0.000032606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580275 RMS 0.000206151 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 = 0.000000137 at pt 45 Maximum DWI gradient std dev = 0.012984018 at pt 72 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31056 NET REACTION COORDINATE UP TO THIS POINT = 8.07528 # 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 -2.243998 0.665979 0.443792 2 1 0 -2.946903 1.266995 1.026202 3 6 0 -2.243491 -0.667577 0.443731 4 1 0 -2.945939 -1.269181 1.026086 5 6 0 -1.252438 -1.453487 -0.364120 6 6 0 -0.434405 -0.667306 -1.341089 7 1 0 0.174094 -1.265572 -2.024481 8 6 0 -0.434913 0.667248 -1.341027 9 1 0 0.173129 1.266039 -2.024366 10 6 0 -1.253541 1.452715 -0.363983 11 8 0 -1.123940 -2.647856 -0.225035 12 8 0 -1.125942 2.647168 -0.224781 13 6 0 1.878228 -1.181719 0.836256 14 6 0 2.629964 -0.736897 -0.197329 15 6 0 2.629476 0.738418 -0.197444 16 6 0 1.877445 1.182905 0.836070 17 1 0 1.660694 -2.193008 1.124234 18 1 0 3.163810 -1.317833 -0.926892 19 1 0 3.162940 1.319592 -0.927098 20 1 0 1.659241 2.194095 1.123891 21 6 0 1.338145 0.000475 1.615142 22 1 0 0.237170 0.000115 1.679468 23 1 0 1.715421 0.000683 2.656350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092930 0.000000 3 C 1.333557 2.139306 0.000000 4 H 2.139306 2.536176 1.092930 0.000000 5 C 2.475490 3.493598 1.500820 2.198769 0.000000 6 C 2.870205 3.957049 2.541333 3.503365 1.497240 7 H 3.958590 5.045908 3.506335 4.363551 2.197068 8 C 2.541333 3.503365 2.870205 3.957048 2.473906 9 H 3.506334 4.363550 3.958589 5.045907 3.490627 10 C 1.500820 2.198768 2.475489 3.493597 2.906202 11 O 3.561371 4.496092 2.371106 2.604943 1.209287 12 O 2.371106 2.604944 3.561370 4.496092 4.104970 13 C 4.534399 5.414257 4.172169 4.828693 3.363901 14 C 5.112202 6.050955 4.915926 5.733303 3.951502 15 C 4.916013 5.733472 5.112117 6.050845 4.461108 16 C 4.172216 4.828825 4.534350 5.414227 4.264643 17 H 4.887068 5.762915 4.246491 4.699378 3.353868 18 H 5.921037 6.916411 5.616080 6.414478 4.454028 19 H 5.616184 6.414696 5.920938 6.916290 5.244280 20 H 4.246522 4.699534 4.887034 5.762944 4.898663 21 C 3.827101 4.506946 3.827090 4.506926 3.569678 22 H 2.850696 3.488562 2.850709 3.488581 2.916871 23 H 4.584216 5.098843 4.584239 5.098882 4.477280 6 7 8 9 10 6 C 0.000000 7 H 1.093260 0.000000 8 C 1.334554 2.138642 0.000000 9 H 2.138642 2.531611 1.093260 0.000000 10 C 2.473906 3.490627 1.497240 2.197067 0.000000 11 O 2.375629 2.614117 3.565124 4.498728 4.104971 12 O 3.565123 4.498727 2.375628 2.614117 1.209287 13 C 3.217721 3.330903 3.675576 4.133042 4.264832 14 C 3.271603 3.106328 3.559935 3.658668 4.461366 15 C 3.559684 3.658270 3.271594 3.106391 3.951680 16 C 3.675317 4.132698 3.217553 3.330720 3.363925 17 H 3.577013 3.603404 4.318581 4.908313 4.898863 18 H 3.679932 3.185252 4.130722 4.101831 5.244597 19 H 4.130381 4.101283 3.679868 3.185252 4.454225 20 H 4.318229 4.907871 3.576669 3.602962 3.353760 21 C 3.511007 4.025511 3.511019 4.025535 3.569702 22 H 3.165475 3.914738 3.165463 3.914722 2.916841 23 H 4.587754 5.088150 4.587731 5.088113 4.477225 11 12 13 14 15 11 O 0.000000 12 O 5.295024 0.000000 13 C 3.505554 4.981085 0.000000 14 C 4.212402 5.055638 1.353244 0.000000 15 C 5.055269 4.212747 2.306477 1.475315 0.000000 16 C 4.980861 3.505681 2.364624 2.306477 1.353244 17 H 3.127555 5.745649 1.073759 2.192322 3.358368 18 H 4.543828 5.883551 2.186307 1.074589 2.246281 19 H 5.883101 4.544250 3.319105 2.246280 1.074589 20 H 5.745449 3.127529 3.395115 3.358368 2.192323 21 C 4.057311 4.057342 1.515235 2.344689 2.344689 22 H 3.534331 3.534279 2.191075 3.129060 3.129061 23 H 4.835195 4.835095 2.176540 3.086081 3.086081 16 17 18 19 20 16 C 0.000000 17 H 3.395116 0.000000 18 H 3.319106 2.689314 0.000000 19 H 2.186308 4.336251 2.637426 0.000000 20 H 1.073759 4.387103 4.336252 2.689316 0.000000 21 C 1.515235 2.270771 3.396017 3.396017 2.270770 22 H 2.191076 2.672919 4.134649 4.134651 2.672920 23 H 2.176539 2.676314 4.083619 4.083618 2.676311 21 22 23 21 C 0.000000 22 H 1.102852 0.000000 23 H 1.107453 1.771871 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0506875 0.7796172 0.5663614 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.9226805315 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000296 0.000000 0.000361 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.617170083279E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=9.94D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.42D-05 Max=9.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.53D-05 Max=1.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.62D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.22D-07 Max=3.99D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=8.06D-08 Max=9.54D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.12D-08 Max=1.26D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.42D-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 0.000058382 0.000010057 0.000109015 2 1 0.000030621 -0.000005344 0.000015921 3 6 0.000058354 -0.000010051 0.000109010 4 1 0.000030610 0.000005364 0.000015922 5 6 -0.000171650 0.000017535 -0.000162944 6 6 -0.000457350 -0.000018720 -0.000378919 7 1 -0.000069192 0.000006377 -0.000033350 8 6 -0.000457327 0.000018295 -0.000378910 9 1 -0.000069179 -0.000006434 -0.000033354 10 6 -0.000171567 -0.000017721 -0.000162945 11 8 -0.000171407 0.000015730 -0.000257673 12 8 -0.000171251 -0.000015940 -0.000257697 13 6 0.000355087 0.000008488 0.000281611 14 6 0.000123869 -0.000004845 0.000169895 15 6 0.000124045 0.000005087 0.000170091 16 6 0.000355433 -0.000008133 0.000281863 17 1 0.000036629 0.000002400 0.000027807 18 1 -0.000005447 0.000003157 0.000011459 19 1 -0.000005407 -0.000003134 0.000011474 20 1 0.000036687 -0.000002382 0.000027841 21 6 0.000452999 0.000000182 0.000366022 22 1 0.000042783 0.000000029 0.000043305 23 1 0.000044278 0.000000002 0.000024555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457350 RMS 0.000166194 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 = 0.000000115 at pt 59 Maximum DWI gradient std dev = 0.016358977 at pt 144 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31050 NET REACTION COORDINATE UP TO THIS POINT = 8.38578 # 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 -2.241683 0.665973 0.448219 2 1 0 -2.938883 1.267021 1.037435 3 6 0 -2.241177 -0.667571 0.448157 4 1 0 -2.937921 -1.269201 1.037318 5 6 0 -1.257991 -1.453422 -0.369248 6 6 0 -0.448802 -0.667277 -1.353673 7 1 0 0.153079 -1.265693 -2.042752 8 6 0 -0.449308 0.667205 -1.353611 9 1 0 0.152116 1.266141 -2.042637 10 6 0 -1.259091 1.452644 -0.369112 11 8 0 -1.128592 -2.647881 -0.232012 12 8 0 -1.130590 2.647187 -0.231759 13 6 0 1.889146 -1.181719 0.846043 14 6 0 2.634256 -0.736904 -0.192272 15 6 0 2.633774 0.738433 -0.192381 16 6 0 1.888373 1.182916 0.845867 17 1 0 1.674066 -2.192970 1.135825 18 1 0 3.163673 -1.317814 -0.925065 19 1 0 3.162813 1.319579 -0.925260 20 1 0 1.672632 2.194069 1.135499 21 6 0 1.352597 0.000482 1.627339 22 1 0 0.251669 0.000126 1.694817 23 1 0 1.733424 0.000684 2.667140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092941 0.000000 3 C 1.333544 2.139319 0.000000 4 H 2.139319 2.536222 1.092941 0.000000 5 C 2.475427 3.493560 1.500789 2.198756 0.000000 6 C 2.870330 3.957197 2.541495 3.503550 1.497298 7 H 3.958681 5.046030 3.506400 4.363614 2.197038 8 C 2.541495 3.503549 2.870329 3.957196 2.473863 9 H 3.506399 4.363613 3.958680 5.046029 3.490652 10 C 1.500789 2.198756 2.475426 3.493559 2.906066 11 O 3.561364 4.496121 2.371098 2.604924 1.209260 12 O 2.371098 2.604925 3.561363 4.496120 4.104891 13 C 4.542684 5.416901 4.181176 4.831647 3.384557 14 C 5.114008 6.048782 4.917805 5.731002 3.961604 15 C 4.917896 5.731174 5.113931 6.048681 4.470050 16 C 4.181234 4.831787 4.542649 5.416885 4.280933 17 H 4.896881 5.767192 4.257800 4.704622 3.377741 18 H 5.919391 6.911871 5.614353 6.409583 4.458523 19 H 5.614466 6.409807 5.919303 6.911762 5.248065 20 H 4.257851 4.704795 4.896869 5.767241 4.914977 21 C 3.840840 4.513192 3.840830 4.513176 3.593795 22 H 2.866036 3.495253 2.866053 3.495279 2.941469 23 H 4.600837 5.107836 4.600859 5.107875 4.503625 6 7 8 9 10 6 C 0.000000 7 H 1.093249 0.000000 8 C 1.334483 2.138664 0.000000 9 H 2.138663 2.531834 1.093248 0.000000 10 C 2.473862 3.490652 1.497298 2.197038 0.000000 11 O 2.375505 2.613791 3.564997 4.498682 4.104891 12 O 3.564997 4.498681 2.375505 2.613791 1.209261 13 C 3.251062 3.371368 3.704776 4.165785 4.281106 14 C 3.295292 3.140085 3.581703 3.687419 4.470296 15 C 3.581466 3.687037 3.295288 3.140151 3.961784 16 C 3.704534 4.165459 3.250909 3.371196 3.384591 17 H 3.609973 3.643706 4.345872 4.938056 4.915154 18 H 3.695521 3.211793 4.144585 4.122531 5.248367 19 H 4.144261 4.122004 3.695470 3.211804 4.458727 20 H 4.345545 4.937639 3.609655 3.643290 3.377656 21 C 3.546459 4.063448 3.546469 4.063467 3.593814 22 H 3.198340 3.947333 3.198324 3.947311 2.941429 23 H 4.623334 5.126820 4.623311 5.126784 4.503571 11 12 13 14 15 11 O 0.000000 12 O 5.295068 0.000000 13 C 3.524000 4.994095 0.000000 14 C 4.220478 5.062380 1.353198 0.000000 15 C 5.062024 4.220821 2.306465 1.475338 0.000000 16 C 4.993886 3.524132 2.364635 2.306465 1.353199 17 H 3.151636 5.758776 1.073714 2.192244 3.358318 18 H 4.546750 5.885796 2.186267 1.074581 2.246279 19 H 5.885362 4.547175 3.319071 2.246278 1.074581 20 H 5.758595 3.151628 3.395086 3.358318 2.192245 21 C 4.077659 4.077684 1.515225 2.344647 2.344647 22 H 3.553833 3.553768 2.190549 3.127465 3.127466 23 H 4.859126 4.859029 2.176860 3.087357 3.087356 16 17 18 19 20 16 C 0.000000 17 H 3.395086 0.000000 18 H 3.319072 2.689255 0.000000 19 H 2.186267 4.336178 2.637393 0.000000 20 H 1.073714 4.387040 4.336179 2.689257 0.000000 21 C 1.515225 2.270718 3.395977 3.395977 2.270717 22 H 2.190550 2.673080 4.132858 4.132859 2.673081 23 H 2.176860 2.675924 4.085093 4.085092 2.675922 21 22 23 21 C 0.000000 22 H 1.102994 0.000000 23 H 1.107346 1.772290 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0472482 0.7735933 0.5641705 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.3656085265 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000328 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.605515246178E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.00D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=1.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=3.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=7.88D-08 Max=9.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.11D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.17D-09 Max=2.37D-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 0.000087294 0.000014170 0.000110135 2 1 0.000034869 -0.000006963 0.000011560 3 6 0.000087275 -0.000014137 0.000110130 4 1 0.000034857 0.000006986 0.000011562 5 6 -0.000135923 0.000015263 -0.000127527 6 6 -0.000354497 -0.000015946 -0.000289468 7 1 -0.000055789 0.000006281 -0.000022635 8 6 -0.000354479 0.000015605 -0.000289462 9 1 -0.000055778 -0.000006327 -0.000022639 10 6 -0.000135852 -0.000015413 -0.000127530 11 8 -0.000169058 0.000001599 -0.000249101 12 8 -0.000168924 -0.000001796 -0.000249116 13 6 0.000270557 0.000008372 0.000220444 14 6 0.000090418 -0.000004592 0.000142581 15 6 0.000090559 0.000004796 0.000142746 16 6 0.000270845 -0.000008091 0.000220646 17 1 0.000027735 0.000002085 0.000021417 18 1 -0.000005258 0.000002931 0.000010839 19 1 -0.000005226 -0.000002909 0.000010849 20 1 0.000027784 -0.000002075 0.000021445 21 6 0.000349628 0.000000138 0.000289780 22 1 0.000034471 0.000000023 0.000035365 23 1 0.000034493 0.000000000 0.000017977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354497 RMS 0.000133765 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 = 0.000000094 at pt 79 Maximum DWI gradient std dev = 0.021332210 at pt 192 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31042 NET REACTION COORDINATE UP TO THIS POINT = 8.69620 # 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 -2.237720 0.665969 0.453857 2 1 0 -2.928427 1.267004 1.050721 3 6 0 -2.237216 -0.667564 0.453795 4 1 0 -2.927467 -1.269177 1.050605 5 6 0 -1.263208 -1.453492 -0.374399 6 6 0 -0.462523 -0.667253 -1.365743 7 1 0 0.132930 -1.265766 -2.060295 8 6 0 -0.463028 0.667167 -1.365681 9 1 0 0.131970 1.266195 -2.060180 10 6 0 -1.264305 1.452709 -0.374263 11 8 0 -1.134243 -2.648352 -0.240411 12 8 0 -1.136237 2.647653 -0.240159 13 6 0 1.899344 -1.181716 0.855702 14 6 0 2.638145 -0.736908 -0.187066 15 6 0 2.637670 0.738446 -0.187169 16 6 0 1.898581 1.182924 0.855535 17 1 0 1.686563 -2.192931 1.147139 18 1 0 3.163301 -1.317797 -0.922927 19 1 0 3.162453 1.319568 -0.923112 20 1 0 1.685149 2.194043 1.146832 21 6 0 1.366363 0.000488 1.639411 22 1 0 0.265537 0.000137 1.710395 23 1 0 1.750973 0.000685 2.677724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092963 0.000000 3 C 1.333533 2.139310 0.000000 4 H 2.139310 2.536182 1.092963 0.000000 5 C 2.475439 3.493569 1.500760 2.198720 0.000000 6 C 2.870496 3.957440 2.541703 3.503855 1.497341 7 H 3.958856 5.046311 3.506578 4.363914 2.196972 8 C 2.541702 3.503855 2.870495 3.957440 2.473888 9 H 3.506577 4.363913 3.958855 5.046310 3.490712 10 C 1.500760 2.198720 2.475438 3.493568 2.906201 11 O 3.561516 4.496236 2.371074 2.604707 1.209246 12 O 2.371074 2.604708 3.561515 4.496235 4.105305 13 C 4.548705 5.416792 4.187721 4.831536 3.404224 14 C 5.113991 6.044378 4.917789 5.726358 3.971037 15 C 4.917885 5.726533 5.113923 6.044285 4.478447 16 C 4.187789 4.831685 4.548683 5.416788 4.296549 17 H 4.904482 5.768759 4.266557 4.706582 3.400440 18 H 5.916239 6.905478 5.611037 6.402706 4.462429 19 H 5.611159 6.402937 5.916163 6.905381 5.251421 20 H 4.266629 4.706774 4.904491 5.768828 4.930665 21 C 3.851989 4.516175 3.851981 4.516162 3.617199 22 H 2.878978 3.498790 2.879000 3.498823 2.965884 23 H 4.614960 5.113461 4.614983 5.113499 4.529390 6 7 8 9 10 6 C 0.000000 7 H 1.093245 0.000000 8 C 1.334420 2.138664 0.000000 9 H 2.138664 2.531961 1.093245 0.000000 10 C 2.473888 3.490713 1.497341 2.196972 0.000000 11 O 2.375360 2.613284 3.565029 4.498726 4.105306 12 O 3.565028 4.498725 2.375360 2.613284 1.209246 13 C 3.282972 3.410326 3.732789 4.197409 4.296705 14 C 3.317872 3.172504 3.602477 3.715090 4.478681 15 C 3.602252 3.714725 3.317876 3.172573 3.971219 16 C 3.732565 4.197103 3.282835 3.410167 3.404267 17 H 3.641545 3.682533 4.372090 4.966811 4.930819 18 H 3.710242 3.237199 4.157689 4.142381 5.251707 19 H 4.157383 4.141877 3.710203 3.237221 4.462639 20 H 4.371789 4.966419 3.641255 3.682145 3.400380 21 C 3.580734 4.100315 3.580742 4.100331 3.617215 22 H 3.230806 3.979724 3.230787 3.979695 2.965835 23 H 4.657826 5.164377 4.657803 5.164341 4.529337 11 12 13 14 15 11 O 0.000000 12 O 5.296005 0.000000 13 C 3.543323 5.007966 0.000000 14 C 4.229347 5.069914 1.353161 0.000000 15 C 5.069572 4.229687 2.306453 1.475354 0.000000 16 C 5.007774 3.543458 2.364639 2.306453 1.353161 17 H 3.176421 5.772698 1.073671 2.192171 3.358267 18 H 4.550284 5.888717 2.186235 1.074575 2.246277 19 H 5.888299 4.550711 3.319042 2.246276 1.074575 20 H 5.772539 3.176432 3.395052 3.358267 2.192172 21 C 4.099160 4.099179 1.515214 2.344611 2.344611 22 H 3.574846 3.574768 2.190114 3.126157 3.126158 23 H 4.884402 4.884307 2.177120 3.088388 3.088388 16 17 18 19 20 16 C 0.000000 17 H 3.395052 0.000000 18 H 3.319043 2.689199 0.000000 19 H 2.186236 4.336109 2.637365 0.000000 20 H 1.073671 4.386974 4.336110 2.689201 0.000000 21 C 1.515214 2.270671 3.395944 3.395944 2.270670 22 H 2.190115 2.673223 4.131388 4.131389 2.673223 23 H 2.177120 2.675592 4.086289 4.086288 2.675590 21 22 23 21 C 0.000000 22 H 1.103112 0.000000 23 H 1.107258 1.772638 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0436406 0.7679662 0.5621091 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.8348170935 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000361 0.000000 0.000472 Rot= 1.000000 0.000000 -0.000146 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.596206179011E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.00D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=1.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.59D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.13D-07 Max=3.87D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=7.73D-08 Max=9.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.10D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-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 0.000111684 0.000020146 0.000107750 2 1 0.000039874 -0.000009054 0.000006162 3 6 0.000111677 -0.000020093 0.000107747 4 1 0.000039861 0.000009081 0.000006164 5 6 -0.000108309 0.000010928 -0.000095297 6 6 -0.000270349 -0.000012978 -0.000217986 7 1 -0.000044401 0.000005933 -0.000014541 8 6 -0.000270334 0.000012709 -0.000217980 9 1 -0.000044391 -0.000005971 -0.000014544 10 6 -0.000108246 -0.000011055 -0.000095303 11 8 -0.000164514 -0.000003217 -0.000236903 12 8 -0.000164397 0.000003038 -0.000236912 13 6 0.000201062 0.000008096 0.000171407 14 6 0.000060698 -0.000004326 0.000118475 15 6 0.000060810 0.000004494 0.000118614 16 6 0.000201300 -0.000007877 0.000171569 17 1 0.000020536 0.000001804 0.000016398 18 1 -0.000005306 0.000002698 0.000009988 19 1 -0.000005277 -0.000002678 0.000009995 20 1 0.000020577 -0.000001798 0.000016418 21 6 0.000263869 0.000000102 0.000227667 22 1 0.000027401 0.000000017 0.000028354 23 1 0.000026174 -0.000000001 0.000012756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270349 RMS 0.000108181 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 = 0.000000075 at pt 95 Maximum DWI gradient std dev = 0.029043665 at pt 289 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31031 NET REACTION COORDINATE UP TO THIS POINT = 9.00651 # 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 -2.231784 0.665965 0.460837 2 1 0 -2.915114 1.266943 1.066247 3 6 0 -2.231281 -0.667558 0.460775 4 1 0 -2.914157 -1.269107 1.066130 5 6 0 -1.267918 -1.453706 -0.379522 6 6 0 -0.475286 -0.667231 -1.377173 7 1 0 0.114022 -1.265786 -2.076919 8 6 0 -0.475790 0.667133 -1.377111 9 1 0 0.113065 1.266197 -2.076803 10 6 0 -1.269013 1.452917 -0.379386 11 8 0 -1.140925 -2.649301 -0.250292 12 8 0 -1.142915 2.648594 -0.250040 13 6 0 1.908534 -1.181711 0.865142 14 6 0 2.641362 -0.736910 -0.181796 15 6 0 2.640894 0.738455 -0.181894 16 6 0 1.907782 1.182929 0.864985 17 1 0 1.697906 -2.192893 1.158101 18 1 0 3.162449 -1.317782 -0.920552 19 1 0 3.161613 1.319560 -0.920726 20 1 0 1.696512 2.194016 1.157811 21 6 0 1.379103 0.000493 1.651232 22 1 0 0.278427 0.000148 1.725958 23 1 0 1.767628 0.000686 2.688009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092994 0.000000 3 C 1.333523 2.139280 0.000000 4 H 2.139279 2.536050 1.092994 0.000000 5 C 2.475529 3.493627 1.500732 2.198656 0.000000 6 C 2.870710 3.957788 2.541962 3.504293 1.497369 7 H 3.959125 5.046768 3.506881 4.364474 2.196868 8 C 2.541961 3.504293 2.870709 3.957788 2.473986 9 H 3.506880 4.364474 3.959124 5.046768 3.490809 10 C 1.500732 2.198656 2.475529 3.493627 2.906623 11 O 3.561835 4.496442 2.371033 2.604276 1.209245 12 O 2.371033 2.604277 3.561834 4.496441 4.106246 13 C 4.551878 5.413310 4.191173 4.827668 3.422428 14 C 5.111613 6.037174 4.915318 5.718771 3.979367 15 C 4.915419 5.718949 5.111554 6.037090 4.485916 16 C 4.191252 4.827825 4.551871 5.413320 4.311115 17 H 4.909349 5.767049 4.272167 4.704568 3.421519 18 H 5.911111 6.896735 5.605638 6.393311 4.465349 19 H 5.605768 6.393547 5.911048 6.896650 5.254013 20 H 4.272261 4.704778 4.909380 5.767139 4.945413 21 C 3.859844 4.515130 3.859838 4.515120 3.639420 22 H 2.888771 3.498384 2.888797 3.498424 2.989635 23 H 4.625817 5.114840 4.625839 5.114878 4.554069 6 7 8 9 10 6 C 0.000000 7 H 1.093251 0.000000 8 C 1.334365 2.138641 0.000000 9 H 2.138641 2.531982 1.093250 0.000000 10 C 2.473986 3.490809 1.497369 2.196868 0.000000 11 O 2.375191 2.612580 3.565229 4.498861 4.106246 12 O 3.565228 4.498860 2.375191 2.612580 1.209246 13 C 3.312893 3.447182 3.759111 4.227410 4.311254 14 C 3.338754 3.202913 3.621705 3.741093 4.486136 15 C 3.621495 3.740747 3.338764 3.202985 3.979551 16 C 3.758906 4.227124 3.312771 3.447036 3.422481 17 H 3.671242 3.719351 4.396816 4.994159 4.945543 18 H 3.723552 3.260797 4.169546 4.160842 5.254283 19 H 4.169259 4.160361 3.723526 3.260830 4.465566 20 H 4.396542 4.993794 3.670980 3.718990 3.421482 21 C 3.613288 4.135578 3.613294 4.135590 3.639431 22 H 3.262345 4.011420 3.262322 4.011386 2.989578 23 H 4.690680 5.200279 4.690657 5.200243 4.554017 11 12 13 14 15 11 O 0.000000 12 O 5.297895 0.000000 13 C 3.563314 5.022569 0.000000 14 C 4.238823 5.078095 1.353131 0.000000 15 C 5.077767 4.239160 2.306441 1.475366 0.000000 16 C 5.022394 3.563454 2.364640 2.306441 1.353131 17 H 3.201693 5.787323 1.073629 2.192104 3.358216 18 H 4.554253 5.892188 2.186212 1.074572 2.246275 19 H 5.891788 4.554681 3.319019 2.246274 1.074572 20 H 5.787185 3.201723 3.395016 3.358216 2.192105 21 C 4.121619 4.121631 1.515203 2.344580 2.344580 22 H 3.597180 3.597088 2.189759 3.125099 3.125099 23 H 4.910776 4.910682 2.177329 3.089213 3.089213 16 17 18 19 20 16 C 0.000000 17 H 3.395017 0.000000 18 H 3.319019 2.689146 0.000000 19 H 2.186212 4.336044 2.637342 0.000000 20 H 1.073629 4.386909 4.336046 2.689148 0.000000 21 C 1.515203 2.270629 3.395917 3.395917 2.270628 22 H 2.189759 2.673352 4.130199 4.130199 2.673352 23 H 2.177328 2.675307 4.087248 4.087247 2.675305 21 22 23 21 C 0.000000 22 H 1.103210 0.000000 23 H 1.107184 1.772925 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0398646 0.7628908 0.5602606 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.3426413191 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000392 0.000000 0.000531 Rot= 1.000000 0.000000 -0.000151 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.588731096451E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.01D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.58D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.10D-07 Max=3.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=7.61D-08 Max=9.24D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.09D-08 Max=1.26D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.25D-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 0.000131428 0.000028142 0.000101586 2 1 0.000045457 -0.000011586 -0.000000353 3 6 0.000131428 -0.000028072 0.000101578 4 1 0.000045443 0.000011617 -0.000000351 5 6 -0.000087914 0.000002952 -0.000065565 6 6 -0.000203649 -0.000010117 -0.000162488 7 1 -0.000034951 0.000005358 -0.000008829 8 6 -0.000203635 0.000009906 -0.000162484 9 1 -0.000034941 -0.000005388 -0.000008832 10 6 -0.000087863 -0.000003062 -0.000065567 11 8 -0.000157840 0.000003079 -0.000221322 12 8 -0.000157732 -0.000003239 -0.000221331 13 6 0.000145110 0.000007672 0.000132939 14 6 0.000034963 -0.000004041 0.000097575 15 6 0.000035052 0.000004179 0.000097693 16 6 0.000145305 -0.000007504 0.000133064 17 1 0.000014832 0.000001557 0.000012540 18 1 -0.000005507 0.000002455 0.000008981 19 1 -0.000005482 -0.000002436 0.000008985 20 1 0.000014865 -0.000001555 0.000012555 21 6 0.000194713 0.000000073 0.000178437 22 1 0.000021526 0.000000013 0.000022433 23 1 0.000019392 -0.000000002 0.000008754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221331 RMS 0.000088710 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 = 0.000000058 at pt 125 Maximum DWI gradient std dev = 0.041176298 at pt 290 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31021 NET REACTION COORDINATE UP TO THIS POINT = 9.31672 # 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 -2.223659 0.665962 0.469160 2 1 0 -2.898705 1.266840 1.083962 3 6 0 -2.223157 -0.667551 0.469098 4 1 0 -2.897751 -1.268994 1.083845 5 6 0 -1.271937 -1.454053 -0.384544 6 6 0 -0.486829 -0.667213 -1.387860 7 1 0 0.096676 -1.265755 -2.092485 8 6 0 -0.487331 0.667102 -1.387798 9 1 0 0.095722 1.266148 -2.092369 10 6 0 -1.273029 1.453258 -0.384408 11 8 0 -1.148526 -2.650693 -0.261540 12 8 0 -1.150512 2.649977 -0.261287 13 6 0 1.916412 -1.181704 0.874251 14 6 0 2.643606 -0.736910 -0.176582 15 6 0 2.643144 0.738463 -0.176673 16 6 0 1.915671 1.182932 0.874103 17 1 0 1.707799 -2.192856 1.168607 18 1 0 3.160829 -1.317770 -0.918058 19 1 0 3.160005 1.319554 -0.918221 20 1 0 1.706424 2.193989 1.168336 21 6 0 1.390475 0.000498 1.662664 22 1 0 0.289988 0.000158 1.741275 23 1 0 1.782972 0.000686 2.697879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093034 0.000000 3 C 1.333514 2.139227 0.000000 4 H 2.139227 2.535834 1.093034 0.000000 5 C 2.475693 3.493730 1.500704 2.198565 0.000000 6 C 2.870968 3.958234 2.542269 3.504855 1.497382 7 H 3.959484 5.047392 3.507304 4.365281 2.196729 8 C 2.542269 3.504855 2.870968 3.958234 2.474151 9 H 3.507304 4.365280 3.959483 5.047391 3.490938 10 C 1.500703 2.198565 2.475692 3.493729 2.907312 11 O 3.562307 4.496728 2.370973 2.603640 1.209258 12 O 2.370973 2.603640 3.562307 4.496728 4.107676 13 C 4.551721 5.405988 4.191007 4.819515 3.438649 14 C 5.106398 6.026707 4.909898 5.707752 3.986103 15 C 4.910003 5.707931 5.106348 6.026634 4.492015 16 C 4.191097 4.819679 4.551727 5.406012 4.324203 17 H 4.911052 5.761644 4.274141 4.698063 3.440484 18 H 5.903582 6.885219 5.597704 6.380939 4.466836 19 H 5.597843 6.381182 5.903531 6.885147 5.255455 20 H 4.274256 4.698292 4.911106 5.761755 4.958859 21 C 3.863840 4.509499 3.863836 4.509493 3.659948 22 H 2.894822 3.493467 2.894852 3.493514 3.012216 23 H 4.632804 5.111358 4.632826 5.111396 4.577125 6 7 8 9 10 6 C 0.000000 7 H 1.093264 0.000000 8 C 1.334316 2.138594 0.000000 9 H 2.138594 2.531903 1.093264 0.000000 10 C 2.474151 3.490938 1.497382 2.196729 0.000000 11 O 2.375001 2.611694 3.565586 4.499081 4.107677 12 O 3.565585 4.499080 2.375001 2.611693 1.209259 13 C 3.340272 3.481383 3.783244 4.255317 4.324324 14 C 3.357332 3.230668 3.638827 3.764863 4.492222 15 C 3.638631 3.764535 3.357349 3.230743 3.986288 16 C 3.783058 4.255051 3.340165 3.481250 3.438711 17 H 3.698581 3.753659 4.419634 5.019707 4.958965 18 H 3.734882 3.281923 4.179646 4.177382 5.255708 19 H 4.179378 4.176924 3.734870 3.281967 4.467059 20 H 4.419387 5.019369 3.698346 3.753324 3.440470 21 C 3.643598 4.168748 3.643602 4.168756 3.659954 22 H 3.292464 4.041982 3.292436 4.041942 3.012150 23 H 4.721372 5.234029 4.721350 5.233993 4.577073 11 12 13 14 15 11 O 0.000000 12 O 5.300670 0.000000 13 C 3.583545 5.037584 0.000000 14 C 4.248535 5.086602 1.353108 0.000000 15 C 5.086290 4.248868 2.306431 1.475373 0.000000 16 C 5.037427 3.583687 2.364636 2.306431 1.353108 17 H 3.226999 5.802377 1.073589 2.192041 3.358166 18 H 4.558315 5.895933 2.186197 1.074571 2.246273 19 H 5.895551 4.558744 3.319001 2.246272 1.074571 20 H 5.802260 3.227047 3.394980 3.358167 2.192042 21 C 4.144623 4.144628 1.515192 2.344554 2.344554 22 H 3.620442 3.620337 2.189472 3.124254 3.124254 23 H 4.937778 4.937686 2.177493 3.089865 3.089864 16 17 18 19 20 16 C 0.000000 17 H 3.394980 0.000000 18 H 3.319001 2.689096 0.000000 19 H 2.186197 4.335986 2.637323 0.000000 20 H 1.073589 4.386845 4.335987 2.689098 0.000000 21 C 1.515193 2.270593 3.395896 3.395896 2.270592 22 H 2.189472 2.673471 4.129251 4.129252 2.673471 23 H 2.177492 2.675061 4.088009 4.088008 2.675059 21 22 23 21 C 0.000000 22 H 1.103291 0.000000 23 H 1.107125 1.773159 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0359519 0.7585260 0.5587177 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.9025925733 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000414 0.000000 0.000584 Rot= 1.000000 0.000000 -0.000155 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.582646103391E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=4.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.01D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=1.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.57D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.07D-07 Max=3.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=7.52D-08 Max=9.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.08D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.07D-09 Max=2.17D-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 0.000146173 0.000037566 0.000091923 2 1 0.000051059 -0.000014336 -0.000007640 3 6 0.000146186 -0.000037483 0.000091917 4 1 0.000051042 0.000014372 -0.000007635 5 6 -0.000073344 -0.000009020 -0.000038556 6 6 -0.000152841 -0.000007748 -0.000120879 7 1 -0.000027410 0.000004651 -0.000005100 8 6 -0.000152827 0.000007581 -0.000120873 9 1 -0.000027402 -0.000004675 -0.000005103 10 6 -0.000073307 0.000008922 -0.000038559 11 8 -0.000148922 0.000020057 -0.000202805 12 8 -0.000148812 -0.000020199 -0.000202813 13 6 0.000101237 0.000007171 0.000103481 14 6 0.000013316 -0.000003738 0.000079884 15 6 0.000013386 0.000003848 0.000079984 16 6 0.000101399 -0.000007042 0.000103579 17 1 0.000010432 0.000001349 0.000009645 18 1 -0.000005802 0.000002216 0.000007915 19 1 -0.000005781 -0.000002200 0.000007917 20 1 0.000010460 -0.000001351 0.000009656 21 6 0.000140822 0.000000050 0.000140586 22 1 0.000016832 0.000000010 0.000017688 23 1 0.000014101 -0.000000002 0.000005785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202813 RMS 0.000074542 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 = 0.000000044 at pt 161 Maximum DWI gradient std dev = 0.059296111 at pt 385 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31016 NET REACTION COORDINATE UP TO THIS POINT = 9.62689 # 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 -2.213319 0.665961 0.478664 2 1 0 -2.879241 1.266707 1.103543 3 6 0 -2.212819 -0.667545 0.478602 4 1 0 -2.878290 -1.268848 1.103426 5 6 0 -1.275108 -1.454502 -0.389395 6 6 0 -0.497015 -0.667198 -1.397799 7 1 0 0.081022 -1.265682 -2.106996 8 6 0 -0.497515 0.667075 -1.397737 9 1 0 0.080071 1.266059 -2.106880 10 6 0 -1.276197 1.453702 -0.389258 11 8 0 -1.156773 -2.652420 -0.273844 12 8 0 -1.158755 2.651696 -0.273592 13 6 0 1.922746 -1.181696 0.882934 14 6 0 2.644601 -0.736909 -0.171553 15 6 0 2.644145 0.738470 -0.171639 16 6 0 1.922015 1.182933 0.882797 17 1 0 1.716025 -2.192822 1.178580 18 1 0 3.158141 -1.317760 -0.915594 19 1 0 3.157328 1.319550 -0.915746 20 1 0 1.714669 2.193964 1.178327 21 6 0 1.400244 0.000503 1.673611 22 1 0 0.299980 0.000168 1.756213 23 1 0 1.796745 0.000686 2.707248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093079 0.000000 3 C 1.333506 2.139159 0.000000 4 H 2.139159 2.535556 1.093079 0.000000 5 C 2.475910 3.493864 1.500674 2.198448 0.000000 6 C 2.871259 3.958751 2.542611 3.505508 1.497384 7 H 3.959910 5.048140 3.507819 4.366274 2.196565 8 C 2.542610 3.505507 2.871259 3.958750 2.474368 9 H 3.507819 4.366273 3.959910 5.048140 3.491091 10 C 1.500674 2.198448 2.475910 3.493864 2.908204 11 O 3.562894 4.497071 2.370894 2.602838 1.209282 12 O 2.370894 2.602838 3.562893 4.497071 4.109479 13 C 4.548000 5.394667 4.186972 4.806886 3.452466 14 C 5.098060 6.012751 4.901228 5.693053 3.990804 15 C 4.901337 5.693234 5.098018 6.012687 4.496342 16 C 4.187072 4.807058 4.548021 5.394704 4.335451 17 H 4.909406 5.752429 4.272266 4.686907 3.456955 18 H 5.893360 6.870689 5.586929 6.365323 4.466462 19 H 5.587075 6.365571 5.893321 6.870629 5.255369 20 H 4.272401 4.687153 4.909482 5.752560 4.970697 21 C 3.863750 4.499137 3.863749 4.499134 3.678388 22 H 2.896910 3.483898 2.896945 3.483953 3.033250 23 H 4.635708 5.102893 4.635730 5.102931 4.598158 6 7 8 9 10 6 C 0.000000 7 H 1.093284 0.000000 8 C 1.334273 2.138529 0.000000 9 H 2.138529 2.531742 1.093284 0.000000 10 C 2.474368 3.491091 1.497383 2.196565 0.000000 11 O 2.374798 2.610675 3.566063 4.499365 4.109479 12 O 3.566062 4.499364 2.374797 2.610675 1.209282 13 C 3.364773 3.512646 3.804876 4.280881 4.335555 14 C 3.373171 3.255376 3.653435 3.786051 4.496535 15 C 3.653253 3.785741 3.373195 3.255454 3.990990 16 C 3.804709 4.280635 3.364680 3.512525 3.452536 17 H 3.723279 3.785213 4.440291 5.043258 4.970779 18 H 3.743784 3.300123 4.187583 4.191634 5.255605 19 H 4.187334 4.191201 3.743784 3.300178 4.466692 20 H 4.440070 5.042947 3.723071 3.784905 3.456964 21 C 3.671372 4.199590 3.671374 4.199595 3.678390 22 H 3.320899 4.071204 3.320869 4.071158 3.033174 23 H 4.749612 5.265391 4.749590 5.265355 4.598106 11 12 13 14 15 11 O 0.000000 12 O 5.304117 0.000000 13 C 3.603415 5.052534 0.000000 14 C 4.257944 5.094955 1.353091 0.000000 15 C 5.094659 4.258272 2.306421 1.475379 0.000000 16 C 5.052394 3.603560 2.364630 2.306421 1.353091 17 H 3.251728 5.817432 1.073552 2.191984 3.358120 18 H 4.561978 5.899520 2.186188 1.074573 2.246272 19 H 5.899157 4.562406 3.318988 2.246272 1.074573 20 H 5.817338 3.251792 3.394943 3.358120 2.191985 21 C 4.167603 4.167601 1.515181 2.344532 2.344532 22 H 3.644102 3.643984 2.189244 3.123589 3.123590 23 H 4.964791 4.964699 2.177619 3.090373 3.090372 16 17 18 19 20 16 C 0.000000 17 H 3.394943 0.000000 18 H 3.318988 2.689052 0.000000 19 H 2.186188 4.335933 2.637310 0.000000 20 H 1.073552 4.386786 4.335934 2.689054 0.000000 21 C 1.515181 2.270561 3.395880 3.395880 2.270560 22 H 2.189244 2.673583 4.128507 4.128508 2.673582 23 H 2.177619 2.674849 4.088604 4.088603 2.674847 21 22 23 21 C 0.000000 22 H 1.103360 0.000000 23 H 1.107077 1.773350 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0319621 0.7549896 0.5575608 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.5256347432 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_IRC_PM6_final.chk" B after Tr= 0.000423 0.000000 0.000623 Rot= 1.000000 0.000000 -0.000157 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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) = 0.577593297203E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=4.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.01D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=1.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.56D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.06D-07 Max=3.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=7.46D-08 Max=9.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.08D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.02D-09 Max=2.13D-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 0.000155512 0.000047022 0.000079701 2 1 0.000055840 -0.000016929 -0.000014981 3 6 0.000155533 -0.000046931 0.000079691 4 1 0.000055822 0.000016968 -0.000014978 5 6 -0.000062859 -0.000022910 -0.000015336 6 6 -0.000115797 -0.000006133 -0.000090834 7 1 -0.000021746 0.000003967 -0.000002769 8 6 -0.000115786 0.000006000 -0.000090832 9 1 -0.000021739 -0.000003986 -0.000002772 10 6 -0.000062839 0.000022821 -0.000015339 11 8 -0.000137469 0.000043473 -0.000181997 12 8 -0.000137352 -0.000043594 -0.000182005 13 6 0.000067870 0.000006721 0.000081335 14 6 -0.000004453 -0.000003474 0.000065362 15 6 -0.000004400 0.000003560 0.000065443 16 6 0.000068006 -0.000006624 0.000081414 17 1 0.000007154 0.000001197 0.000007514 18 1 -0.000006184 0.000002017 0.000006918 19 1 -0.000006166 -0.000002003 0.000006918 20 1 0.000007176 -0.000001200 0.000007522 21 6 0.000100408 0.000000034 0.000112340 22 1 0.000013325 0.000000007 0.000014096 23 1 0.000010142 -0.000000003 0.000003588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182005 RMS 0.000064732 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 = 0.000000036 at pt 191 Maximum DWI gradient std dev = 0.083288196 at pt 575 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31019 NET REACTION COORDINATE UP TO THIS POINT = 9.93707 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001493 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.048527 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04275 -9.93707 2 -0.04270 -9.62689 3 -0.04264 -9.31672 4 -0.04257 -9.00651 5 -0.04247 -8.69620 6 -0.04236 -8.38578 7 -0.04221 -8.07528 8 -0.04203 -7.76472 9 -0.04181 -7.45413 10 -0.04153 -7.14352 11 -0.04120 -6.83290 12 -0.04081 -6.52227 13 -0.04034 -6.21164 14 -0.03978 -5.90101 15 -0.03912 -5.59039 16 -0.03834 -5.27976 17 -0.03744 -4.96914 18 -0.03640 -4.65852 19 -0.03519 -4.34790 20 -0.03380 -4.03729 21 -0.03221 -3.72667 22 -0.03041 -3.41605 23 -0.02836 -3.10544 24 -0.02606 -2.79483 25 -0.02350 -2.48423 26 -0.02066 -2.17364 27 -0.01755 -1.86308 28 -0.01418 -1.55254 29 -0.01064 -1.24203 30 -0.00705 -0.93153 31 -0.00369 -0.62105 32 -0.00107 -0.31057 33 0.00000 0.00000 34 -0.00130 0.31067 35 -0.00528 0.62123 36 -0.01148 0.93181 37 -0.01921 1.24238 38 -0.02783 1.55297 39 -0.03685 1.86356 40 -0.04586 2.17416 41 -0.05445 2.48476 42 -0.06223 2.79535 43 -0.06878 3.10589 44 -0.07365 3.41620 45 -0.07650 3.72436 46 -0.07767 4.01874 47 -0.07829 4.32493 48 -0.07872 4.63427 49 -0.07902 4.94449 50 -0.07919 5.25501 51 -0.07924 5.55093 -------------------------------------------------------------------------- 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 -2.213319 0.665961 0.478664 2 1 0 -2.879241 1.266707 1.103543 3 6 0 -2.212819 -0.667545 0.478602 4 1 0 -2.878290 -1.268848 1.103426 5 6 0 -1.275108 -1.454502 -0.389395 6 6 0 -0.497015 -0.667198 -1.397799 7 1 0 0.081022 -1.265682 -2.106996 8 6 0 -0.497515 0.667075 -1.397737 9 1 0 0.080071 1.266059 -2.106880 10 6 0 -1.276197 1.453702 -0.389258 11 8 0 -1.156773 -2.652420 -0.273844 12 8 0 -1.158755 2.651696 -0.273592 13 6 0 1.922746 -1.181696 0.882934 14 6 0 2.644601 -0.736909 -0.171553 15 6 0 2.644145 0.738470 -0.171639 16 6 0 1.922015 1.182933 0.882797 17 1 0 1.716025 -2.192822 1.178580 18 1 0 3.158141 -1.317760 -0.915594 19 1 0 3.157328 1.319550 -0.915746 20 1 0 1.714669 2.193964 1.178327 21 6 0 1.400244 0.000503 1.673611 22 1 0 0.299980 0.000168 1.756213 23 1 0 1.796745 0.000686 2.707248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093079 0.000000 3 C 1.333506 2.139159 0.000000 4 H 2.139159 2.535556 1.093079 0.000000 5 C 2.475910 3.493864 1.500674 2.198448 0.000000 6 C 2.871259 3.958751 2.542611 3.505508 1.497384 7 H 3.959910 5.048140 3.507819 4.366274 2.196565 8 C 2.542610 3.505507 2.871259 3.958750 2.474368 9 H 3.507819 4.366273 3.959910 5.048140 3.491091 10 C 1.500674 2.198448 2.475910 3.493864 2.908204 11 O 3.562894 4.497071 2.370894 2.602838 1.209282 12 O 2.370894 2.602838 3.562893 4.497071 4.109479 13 C 4.548000 5.394667 4.186972 4.806886 3.452466 14 C 5.098060 6.012751 4.901228 5.693053 3.990804 15 C 4.901337 5.693234 5.098018 6.012687 4.496342 16 C 4.187072 4.807058 4.548021 5.394704 4.335451 17 H 4.909406 5.752429 4.272266 4.686907 3.456955 18 H 5.893360 6.870689 5.586929 6.365323 4.466462 19 H 5.587075 6.365571 5.893321 6.870629 5.255369 20 H 4.272401 4.687153 4.909482 5.752560 4.970697 21 C 3.863750 4.499137 3.863749 4.499134 3.678388 22 H 2.896910 3.483898 2.896945 3.483953 3.033250 23 H 4.635708 5.102893 4.635730 5.102931 4.598158 6 7 8 9 10 6 C 0.000000 7 H 1.093284 0.000000 8 C 1.334273 2.138529 0.000000 9 H 2.138529 2.531742 1.093284 0.000000 10 C 2.474368 3.491091 1.497383 2.196565 0.000000 11 O 2.374798 2.610675 3.566063 4.499365 4.109479 12 O 3.566062 4.499364 2.374797 2.610675 1.209282 13 C 3.364773 3.512646 3.804876 4.280881 4.335555 14 C 3.373171 3.255376 3.653435 3.786051 4.496535 15 C 3.653253 3.785741 3.373195 3.255454 3.990990 16 C 3.804709 4.280635 3.364680 3.512525 3.452536 17 H 3.723279 3.785213 4.440291 5.043258 4.970779 18 H 3.743784 3.300123 4.187583 4.191634 5.255605 19 H 4.187334 4.191201 3.743784 3.300178 4.466692 20 H 4.440070 5.042947 3.723071 3.784905 3.456964 21 C 3.671372 4.199590 3.671374 4.199595 3.678390 22 H 3.320899 4.071204 3.320869 4.071158 3.033174 23 H 4.749612 5.265391 4.749590 5.265355 4.598106 11 12 13 14 15 11 O 0.000000 12 O 5.304117 0.000000 13 C 3.603415 5.052534 0.000000 14 C 4.257944 5.094955 1.353091 0.000000 15 C 5.094659 4.258272 2.306421 1.475379 0.000000 16 C 5.052394 3.603560 2.364630 2.306421 1.353091 17 H 3.251728 5.817432 1.073552 2.191984 3.358120 18 H 4.561978 5.899520 2.186188 1.074573 2.246272 19 H 5.899157 4.562406 3.318988 2.246272 1.074573 20 H 5.817338 3.251792 3.394943 3.358120 2.191985 21 C 4.167603 4.167601 1.515181 2.344532 2.344532 22 H 3.644102 3.643984 2.189244 3.123589 3.123590 23 H 4.964791 4.964699 2.177619 3.090373 3.090372 16 17 18 19 20 16 C 0.000000 17 H 3.394943 0.000000 18 H 3.318988 2.689052 0.000000 19 H 2.186188 4.335933 2.637310 0.000000 20 H 1.073552 4.386786 4.335934 2.689054 0.000000 21 C 1.515181 2.270561 3.395880 3.395880 2.270560 22 H 2.189244 2.673583 4.128507 4.128508 2.673582 23 H 2.177619 2.674849 4.088604 4.088603 2.674847 21 22 23 21 C 0.000000 22 H 1.103360 0.000000 23 H 1.107077 1.773350 0.000000 Symmetry turned off by external request. Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0319621 0.7549896 0.5575608 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19613 -1.19236 -1.11144 -1.10121 -1.00388 Alpha occ. eigenvalues -- -0.91200 -0.90556 -0.90397 -0.82151 -0.79997 Alpha occ. eigenvalues -- -0.71379 -0.68840 -0.64565 -0.64422 -0.63728 Alpha occ. eigenvalues -- -0.63016 -0.59135 -0.57625 -0.55806 -0.55105 Alpha occ. eigenvalues -- -0.53865 -0.52165 -0.51844 -0.50153 -0.48544 Alpha occ. eigenvalues -- -0.46432 -0.46056 -0.43229 -0.42769 -0.40714 Alpha occ. eigenvalues -- -0.40494 -0.38632 -0.34465 Alpha virt. eigenvalues -- -0.07262 -0.00748 0.01051 0.01345 0.05514 Alpha virt. eigenvalues -- 0.06553 0.07513 0.09187 0.10225 0.12094 Alpha virt. eigenvalues -- 0.13167 0.13181 0.14874 0.15092 0.16330 Alpha virt. eigenvalues -- 0.16535 0.18159 0.18293 0.18989 0.19242 Alpha virt. eigenvalues -- 0.19509 0.19629 0.20707 0.21091 0.21589 Alpha virt. eigenvalues -- 0.22159 0.22906 0.23100 0.23320 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.237387 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.813699 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.237384 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.813699 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.486581 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.224074 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 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 H 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 0.811847 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.224080 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.811847 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.486581 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.427158 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.427160 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 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 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.145758 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.168703 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.168704 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.145759 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.849677 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851428 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.851429 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.849678 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.291011 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.844467 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.831887 Mulliken charges: 1 1 C -0.237387 2 H 0.186301 3 C -0.237384 4 H 0.186301 5 C 0.513419 6 C -0.224074 7 H 0.188153 8 C -0.224080 9 H 0.188153 10 C 0.513419 11 O -0.427158 12 O -0.427160 13 C -0.145758 14 C -0.168703 15 C -0.168704 16 C -0.145759 17 H 0.150323 18 H 0.148572 19 H 0.148571 20 H 0.150322 21 C -0.291011 22 H 0.155533 23 H 0.168113 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051085 3 C -0.051083 5 C 0.513419 6 C -0.035921 8 C -0.035927 10 C 0.513419 11 O -0.427158 12 O -0.427160 13 C 0.004564 14 C -0.020131 15 C -0.020134 16 C 0.004563 21 C 0.032635 APT charges: 1 1 C -0.237387 2 H 0.186301 3 C -0.237384 4 H 0.186301 5 C 0.513419 6 C -0.224074 7 H 0.188153 8 C -0.224080 9 H 0.188153 10 C 0.513419 11 O -0.427158 12 O -0.427160 13 C -0.145758 14 C -0.168703 15 C -0.168704 16 C -0.145759 17 H 0.150323 18 H 0.148572 19 H 0.148571 20 H 0.150322 21 C -0.291011 22 H 0.155533 23 H 0.168113 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.051085 3 C -0.051083 5 C 0.513419 6 C -0.035921 8 C -0.035927 10 C 0.513419 11 O -0.427158 12 O -0.427160 13 C 0.004564 14 C -0.020131 15 C -0.020134 16 C 0.004563 21 C 0.032635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6834 Y= -0.0002 Z= 0.0875 Tot= 0.6890 N-N= 4.175256347432D+02 E-N=-7.497732577931D+02 KE=-4.111073834407D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.462 -0.032 124.160 -27.451 -0.005 53.175 This type of calculation cannot be archived. A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 0 hours 4 minutes 7.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 14:45:25 2016.