Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9960. 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 14-Nov-2016 ****************************************** %chk=H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IR C.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 H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 D3 0 H 6 B6 4 A5 1 D4 0 C 1 B7 4 A6 6 D5 0 H 8 B8 1 A7 4 D6 0 C 8 B9 1 A8 4 D7 0 H 10 B10 8 A9 1 D8 0 C 8 B11 1 A10 4 D9 0 C 12 B12 8 A11 1 D10 0 C 13 B13 12 A12 8 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 H 13 B17 12 A16 8 D15 0 H 14 B18 13 A17 12 D16 0 H 16 B19 15 A18 14 D17 0 H 17 B20 16 A19 15 D18 0 O 15 B21 14 A20 13 D19 0 O 12 B22 8 A21 1 D20 0 Variables: B1 1.09835 B2 1.11213 B3 1.5202 B4 1.0783 B5 1.40972 B6 1.07648 B7 1.51973 B8 1.07814 B9 1.40916 B10 1.0765 B11 2.72885 B12 1.50175 B13 1.33316 B14 1.5015 B15 1.48773 B16 1.39647 B17 1.09292 B18 1.09293 B19 1.0935 B20 1.09323 B21 1.21423 B22 1.21434 A1 105.47911 A2 115.88902 A3 122.62009 A4 107.12179 A5 125.60262 A6 99.19913 A7 122.67079 A8 107.1755 A9 125.61543 A10 89.42076 A11 120.96967 A12 122.13544 A13 122.13674 A14 116.80641 A15 121.01246 A16 114.67906 A17 123.184 A18 114.45675 A19 120.10335 A20 120.51125 A21 97.12494 D1 122.16066 D2 -48.04096 D3 153.09856 D4 166.47009 D5 28.33529 D6 172.33273 D7 -28.30746 D8 -166.54325 D9 100.47321 D10 6.42808 D11 -57.88272 D12 0.00105 D13 -1.25782 D14 1.1487 D15 122.40867 D16 -179.68303 D17 -155.13324 D18 -155.29359 D19 179.37006 D20 138.58458 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.098346 3 1 0 1.071788 0.000000 -0.296812 4 6 0 -0.727986 -1.157785 -0.663765 5 1 0 -0.575735 -2.184433 -0.371276 6 6 0 -1.163532 -0.705302 -1.925855 7 1 0 -1.526440 -1.329402 -2.724355 8 6 0 -0.728172 1.157228 -0.663461 9 1 0 -0.582468 2.183404 -0.366612 10 6 0 -1.164484 0.705860 -1.925062 11 1 0 -1.528848 1.330289 -2.722667 12 6 0 -2.243360 1.457334 1.586156 13 6 0 -1.954710 0.658394 2.824554 14 6 0 -1.950705 -0.674761 2.823490 15 6 0 -2.234481 -1.473341 1.584032 16 6 0 -2.552007 -0.706072 0.349598 17 6 0 -2.557920 0.690381 0.351961 18 1 0 -1.755540 1.256484 3.717358 19 1 0 -1.747946 -1.273060 3.715354 20 1 0 -3.149078 -1.255161 -0.383723 21 1 0 -3.155124 1.237422 -0.382372 22 8 0 -2.211884 -2.686986 1.614001 23 8 0 -2.226392 2.671124 1.618365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098346 0.000000 3 H 1.112127 1.759317 0.000000 4 C 1.520202 2.230575 2.171245 0.000000 5 H 2.289338 2.694997 2.737084 1.078303 0.000000 6 C 2.358002 3.316180 2.854450 1.409721 2.224871 7 H 3.394030 4.325549 3.796190 2.216531 2.678040 8 C 1.519734 2.230107 2.171051 2.315012 3.357873 9 H 2.289307 2.693069 2.740198 3.357531 4.367845 10 C 2.357992 3.315910 2.854882 2.292286 3.333868 11 H 3.394107 4.325181 3.797071 3.327307 4.334829 12 C 3.110045 2.719273 4.081617 3.767937 4.458137 13 C 3.497496 2.689641 4.397283 4.119675 4.494060 14 C 3.497520 2.690106 4.396254 3.726834 3.791593 15 C 3.110112 2.720208 4.079182 2.724278 2.660887 16 C 2.670860 2.751708 3.748102 2.134947 2.571160 17 C 2.672725 2.752576 3.751308 2.792145 3.566047 18 H 4.298770 3.394097 5.068145 5.106740 5.472548 19 H 4.298820 3.394809 5.066464 4.497809 4.348014 20 H 3.411651 3.699817 4.404394 2.439178 2.736018 21 H 3.410605 3.698452 4.405147 3.421578 4.285145 22 O 3.836316 3.518270 4.653343 3.119074 2.621234 23 O 3.835470 3.515984 4.656264 4.702540 5.500889 6 7 8 9 10 6 C 0.000000 7 H 1.076478 0.000000 8 C 2.291766 3.326836 0.000000 9 H 3.333691 4.334725 1.078140 0.000000 10 C 1.411163 2.216342 1.409162 2.225005 0.000000 11 H 2.216303 2.659693 2.216159 2.678514 1.076497 12 C 4.263478 5.182699 2.728853 2.664403 3.749312 13 C 5.005198 5.909749 3.730882 3.793711 4.815139 14 C 4.814233 5.602422 4.124269 4.496435 5.007295 15 C 3.749149 4.368551 3.773604 4.461607 4.267031 16 C 2.665623 3.299926 2.797240 3.569469 3.015436 17 C 3.013419 3.821936 2.144063 2.578347 2.669595 18 H 6.003742 6.945139 4.500768 4.349033 5.699950 19 H 5.699748 6.443763 5.110799 5.474297 6.005901 20 H 2.573501 2.849039 3.429090 4.290863 3.187467 21 H 3.181659 3.837457 2.444492 2.741111 2.573926 22 O 4.190070 4.597194 4.708101 5.504409 5.013324 23 O 5.009133 5.945869 3.121423 2.623069 4.188769 11 12 13 14 15 11 H 0.000000 12 C 4.369511 0.000000 13 C 5.603969 1.501750 0.000000 14 C 5.912533 2.482433 1.333162 0.000000 15 C 5.187091 2.930689 2.482229 1.501504 0.000000 16 C 3.825237 2.510909 2.888587 2.546111 1.487733 17 C 3.304817 1.486742 2.545310 2.888040 2.510837 18 H 6.444436 2.195525 1.092922 2.137007 3.497486 19 H 6.947917 3.497709 2.137005 1.092929 2.195305 20 H 3.844523 3.472517 3.921893 3.472632 2.180859 21 H 2.851382 2.180545 3.472843 3.922323 3.473120 22 O 5.950775 4.144533 3.566952 2.362229 1.214226 23 O 4.596626 1.214335 2.362157 3.566970 4.144614 16 17 18 19 20 16 C 0.000000 17 C 1.396468 0.000000 18 H 3.978415 3.505735 0.000000 19 H 3.506608 3.977885 2.529556 0.000000 20 H 1.093505 2.162368 5.006912 4.331965 0.000000 21 H 2.162568 1.093230 4.332088 5.007397 2.492591 22 O 2.374535 3.622029 4.492584 2.574900 2.630466 23 O 3.622326 2.374243 2.574622 4.492533 4.502823 21 22 23 21 H 0.000000 22 O 4.502908 0.000000 23 O 2.630778 5.358131 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): 1.1359124 0.9441451 0.6128457 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 434.6490441715 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) = 0.485276804997E-01 A.U. after 18 cycles NFock= 17 Conv=0.49D-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=9.35D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.31D-03 Max=3.31D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.29D-04 Max=6.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.33D-04 Max=1.45D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.00D-05 Max=3.60D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.27D-06 Max=3.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.08D-06 Max=1.26D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=1.88D-07 Max=1.77D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.11D-08 Max=5.81D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.14D-08 Max=1.31D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.87D-09 Max=3.28D-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 -- -1.17858 -1.17768 -1.14762 -1.07607 -0.97693 Alpha occ. eigenvalues -- -0.92816 -0.92755 -0.88870 -0.80573 -0.78190 Alpha occ. eigenvalues -- -0.73767 -0.70102 -0.66024 -0.63176 -0.62403 Alpha occ. eigenvalues -- -0.61734 -0.60450 -0.55872 -0.54742 -0.54296 Alpha occ. eigenvalues -- -0.52785 -0.50977 -0.50767 -0.50259 -0.50009 Alpha occ. eigenvalues -- -0.49333 -0.48004 -0.44445 -0.42023 -0.39502 Alpha occ. eigenvalues -- -0.37773 -0.36213 -0.34969 Alpha virt. eigenvalues -- -0.06056 -0.01213 -0.00562 0.02403 0.04645 Alpha virt. eigenvalues -- 0.07011 0.09078 0.10822 0.11404 0.11865 Alpha virt. eigenvalues -- 0.12970 0.13600 0.14092 0.15173 0.16056 Alpha virt. eigenvalues -- 0.16687 0.17071 0.18146 0.18300 0.19246 Alpha virt. eigenvalues -- 0.19265 0.19984 0.20122 0.20207 0.20588 Alpha virt. eigenvalues -- 0.20949 0.21048 0.21273 0.21316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.322903 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.835809 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.821950 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.051144 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.844810 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.170979 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.842034 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.048844 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844804 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.172950 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.841810 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.478820 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.240449 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.241345 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.479302 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.269317 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.274214 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.817238 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.817157 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.820701 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.820301 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.471230 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.471887 Mulliken charges: 1 1 C -0.322903 2 H 0.164191 3 H 0.178050 4 C -0.051144 5 H 0.155190 6 C -0.170979 7 H 0.157966 8 C -0.048844 9 H 0.155196 10 C -0.172950 11 H 0.158190 12 C 0.521180 13 C -0.240449 14 C -0.241345 15 C 0.520698 16 C -0.269317 17 C -0.274214 18 H 0.182762 19 H 0.182843 20 H 0.179299 21 H 0.179699 22 O -0.471230 23 O -0.471887 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019338 4 C 0.104045 6 C -0.013013 8 C 0.106352 10 C -0.014760 12 C 0.521180 13 C -0.057687 14 C -0.058502 15 C 0.520698 16 C -0.090018 17 C -0.094515 22 O -0.471230 23 O -0.471887 APT charges: 1 1 C -0.322903 2 H 0.164191 3 H 0.178050 4 C -0.051144 5 H 0.155190 6 C -0.170979 7 H 0.157966 8 C -0.048844 9 H 0.155196 10 C -0.172950 11 H 0.158190 12 C 0.521180 13 C -0.240449 14 C -0.241345 15 C 0.520698 16 C -0.269317 17 C -0.274214 18 H 0.182762 19 H 0.182843 20 H 0.179299 21 H 0.179699 22 O -0.471230 23 O -0.471887 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019338 4 C 0.104045 6 C -0.013013 8 C 0.106352 10 C -0.014760 12 C 0.521180 13 C -0.057687 14 C -0.058502 15 C 0.520698 16 C -0.090018 17 C -0.094515 22 O -0.471230 23 O -0.471887 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5840 Y= -0.0059 Z= -1.3914 Tot= 2.1084 N-N= 4.346490441715D+02 E-N=-7.838240459092D+02 KE=-4.140663068899D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 44.475 -0.230 130.748 -6.721 0.179 84.199 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 0.000012135 -0.000006430 0.000000014 2 1 -0.000017312 0.000000119 0.000001640 3 1 0.000005677 0.000000734 0.000018249 4 6 0.000066884 -0.000035953 0.000070405 5 1 -0.000016175 0.000002694 0.000012867 6 6 -0.000054307 0.000064359 -0.000095499 7 1 0.000003526 0.000001594 -0.000004621 8 6 -0.000007423 0.000030590 0.000138095 9 1 0.000004665 0.000005576 0.000000846 10 6 -0.000069171 -0.000071632 -0.000123718 11 1 0.000003802 -0.000000847 -0.000004918 12 6 0.000009168 0.000008463 0.000019951 13 6 0.000008937 -0.000004213 -0.000005047 14 6 0.000009714 0.000006900 -0.000003976 15 6 0.000007608 0.000011117 -0.000015757 16 6 -0.000048562 -0.000146959 0.000046874 17 6 0.000026473 0.000138784 -0.000012616 18 1 -0.000003655 -0.000000832 0.000000284 19 1 -0.000003753 0.000000876 0.000000575 20 1 0.000037689 -0.000005488 -0.000018992 21 1 0.000022946 0.000010090 -0.000022683 22 8 0.000000535 -0.000004905 0.000000039 23 8 0.000000598 -0.000004637 -0.000002010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146959 RMS 0.000042428 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000002( 1) 3 H 1 0.000001( 2) 2 -0.000040( 23) 4 C 1 -0.000018( 3) 2 -0.000041( 24) 3 0.000001( 44) 0 5 H 4 -0.000001( 4) 1 0.000002( 25) 2 0.000036( 45) 0 6 C 4 0.000126( 5) 1 -0.000062( 26) 2 -0.000093( 46) 0 7 H 6 0.000001( 6) 4 0.000007( 27) 1 -0.000008( 47) 0 8 C 1 -0.000019( 7) 4 -0.000149( 28) 6 0.000035( 48) 0 9 H 8 0.000006( 8) 1 -0.000004( 29) 4 0.000006( 49) 0 10 C 8 0.000159( 9) 1 -0.000048( 30) 4 0.000065( 50) 0 11 H 10 0.000002( 10) 8 0.000006( 31) 1 0.000009( 51) 0 12 C 8 -0.000048( 11) 1 -0.000033( 32) 4 0.000019( 52) 0 13 C 12 -0.000018( 12) 8 0.000092( 33) 1 0.000056( 53) 0 14 C 13 -0.000010( 13) 12 0.000010( 34) 8 0.000207( 54) 0 15 C 14 0.000009( 14) 13 0.000045( 35) 12 0.000347( 55) 0 16 C 15 -0.000004( 15) 14 0.000070( 36) 13 0.000286( 56) 0 17 C 16 0.000149( 16) 15 0.000059( 37) 14 0.000131( 57) 0 18 H 13 -0.000001( 17) 12 0.000001( 38) 8 0.000007( 58) 0 19 H 14 -0.000001( 18) 13 -0.000001( 39) 12 0.000007( 59) 0 20 H 16 -0.000005( 19) 15 0.000016( 40) 14 -0.000078( 60) 0 21 H 17 0.000008( 20) 16 0.000014( 41) 15 -0.000057( 61) 0 22 O 15 0.000005( 21) 14 0.000000( 42) 13 -0.000001( 62) 0 23 O 12 -0.000005( 22) 8 -0.000004( 43) 1 0.000001( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000347247 RMS 0.000080646 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 1.672422 0.004970 -0.604450 2 1 0 1.665800 0.004936 0.493033 3 1 0 2.747653 0.005043 -0.894063 4 6 0 0.963149 -1.155577 -1.282043 5 1 0 1.098939 -2.179514 -0.973918 6 6 0 0.512398 -0.706743 -2.525139 7 1 0 0.139806 -1.322645 -3.325432 8 6 0 0.962728 1.165040 -1.281584 9 1 0 1.092478 2.188394 -0.969433 10 6 0 0.511404 0.717231 -2.524334 11 1 0 0.137391 1.333460 -3.323730 12 6 0 -0.569517 1.462364 0.983333 13 6 0 -0.280372 0.663369 2.221515 14 6 0 -0.276360 -0.669790 2.220447 15 6 0 -0.560660 -1.468412 0.981175 16 6 0 -0.897620 -0.693657 -0.244556 17 6 0 -0.903291 0.687812 -0.242349 18 1 0 -0.080812 1.261389 3.114290 19 1 0 -0.073210 -1.268024 3.112276 20 1 0 -1.464496 -1.253583 -0.994225 21 1 0 -1.470621 1.245829 -0.992770 22 8 0 -0.537729 -2.681567 1.009608 23 8 0 -0.552241 2.675646 1.013971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097503 0.000000 3 H 1.113553 1.759103 0.000000 4 C 1.519563 2.234145 2.163799 0.000000 5 H 2.288529 2.691673 2.738052 1.077881 0.000000 6 C 2.353983 3.308502 2.857169 1.396394 2.217966 7 H 3.393408 4.321088 3.804626 2.209354 2.680257 8 C 1.519189 2.233700 2.163729 2.320617 3.361436 9 H 2.288424 2.689794 2.740859 3.361041 4.367916 10 C 2.353983 3.308248 2.857588 2.292329 3.337683 11 H 3.393477 4.320728 3.805449 3.323503 4.334418 12 C 3.109878 2.713140 4.080688 3.786108 4.458459 13 C 3.497567 2.684915 4.394219 4.138820 4.493915 14 C 3.497585 2.685368 4.393203 3.746974 3.791396 15 C 3.109938 2.714067 4.078299 2.746273 2.661263 16 C 2.687511 2.757388 3.768031 2.179957 2.593451 17 C 2.689179 2.758139 3.770981 2.821816 3.572909 18 H 4.299004 3.391211 5.064140 5.124385 5.472208 19 H 4.299046 3.391904 5.062482 4.516273 4.347612 20 H 3.402372 3.687080 4.397315 2.446611 2.725612 21 H 3.401358 3.685724 4.398083 3.431278 4.282052 22 O 3.835027 3.512789 4.651406 3.135753 2.620136 23 O 3.834178 3.510523 4.654247 4.716605 5.500062 6 7 8 9 10 6 C 0.000000 7 H 1.076397 0.000000 8 C 2.291898 3.323115 0.000000 9 H 3.337444 4.334249 1.077742 0.000000 10 C 1.423975 2.222822 1.395942 2.218037 0.000000 11 H 2.222793 2.656107 2.209051 2.680638 1.076409 12 C 4.264380 5.179273 2.750640 2.665078 3.745309 13 C 5.003640 5.906727 3.750823 3.793754 4.811746 14 C 4.810831 5.599660 4.143207 4.496473 5.005732 15 C 3.745107 4.365635 3.791551 4.462059 4.267898 16 C 2.681302 3.311145 2.826849 3.576612 3.028753 17 C 3.026563 3.825623 2.188557 2.600671 2.685085 18 H 6.002382 6.942328 4.519067 4.348878 5.695692 19 H 5.695474 6.441463 5.128252 5.474121 6.004531 20 H 2.559461 2.830739 3.438565 4.287883 3.182691 21 H 3.176957 3.825160 2.451760 2.731017 2.559986 22 O 4.182957 4.593288 4.722003 5.503699 5.014106 23 O 5.009921 5.941017 3.137935 2.622290 4.181667 11 12 13 14 15 11 H 0.000000 12 C 4.366592 0.000000 13 C 5.601187 1.501697 0.000000 14 C 5.909493 2.482434 1.333166 0.000000 15 C 5.183625 2.930791 2.482236 1.501473 0.000000 16 C 3.829069 2.502756 2.881670 2.542198 1.488692 17 C 3.315839 1.487828 2.541506 2.881231 2.502741 18 H 6.442119 2.195495 1.092931 2.136971 3.497463 19 H 6.945088 3.497676 2.136972 1.092937 2.195303 20 H 3.832157 3.476794 3.926556 3.476579 2.182952 21 H 2.833153 2.182627 3.476720 3.926910 3.477297 22 O 5.945927 4.144136 3.567008 2.362560 1.213704 23 O 4.592680 1.213791 2.362485 3.567021 4.144197 16 17 18 19 20 16 C 0.000000 17 C 1.381483 0.000000 18 H 3.971299 3.503211 0.000000 19 H 3.503979 3.970874 2.529424 0.000000 20 H 1.094016 2.156220 5.011941 4.335809 0.000000 21 H 2.156330 1.093790 4.335868 5.012346 2.499420 22 O 2.377863 3.612997 4.492811 2.575868 2.629331 23 O 3.613223 2.377617 2.575598 4.492759 4.505985 21 22 23 21 H 0.000000 22 O 4.506023 0.000000 23 O 2.629602 5.357234 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): 1.1336573 0.9409679 0.6120743 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 434.3907608647 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 3.163227 0.009392 -1.140874 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) = 0.474640983672E-01 A.U. after 16 cycles NFock= 15 Conv=0.47D-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=9.32D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.33D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.08D-04 Max=6.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.25D-04 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.83D-05 Max=3.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.11D-06 Max=3.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.04D-06 Max=1.28D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.79D-07 Max=2.03D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.16D-08 Max=4.84D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 5 RMS=1.17D-08 Max=1.91D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.66D-09 Max=3.29D-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 -0.000243733 -0.000006392 -0.000544452 2 1 -0.000430311 -0.000001859 -0.000128002 3 1 0.000088890 0.000004383 0.000382125 4 6 0.008619983 -0.001795425 -0.006184745 5 1 0.000141393 0.000064518 -0.000027254 6 6 0.000737324 -0.002693733 0.001161288 7 1 -0.000266591 0.000100151 0.000129645 8 6 0.008419810 0.001823173 -0.006028563 9 1 0.000175213 -0.000052164 -0.000046197 10 6 0.000698912 0.002679844 0.001138327 11 1 -0.000266426 -0.000099731 0.000129156 12 6 -0.000228594 0.000095294 0.000768860 13 6 0.000295507 0.000022582 0.000379563 14 6 0.000299738 -0.000016506 0.000379216 15 6 -0.000244812 -0.000066962 0.000710588 16 6 -0.009771229 0.001864372 0.004579105 17 6 -0.009577514 -0.001922051 0.004437210 18 1 0.000033426 -0.000004260 0.000040925 19 1 0.000033741 0.000004352 0.000040880 20 1 0.000517793 -0.000008318 -0.000136274 21 1 0.000496718 0.000016706 -0.000138326 22 8 0.000236479 0.000415445 -0.000519414 23 8 0.000234281 -0.000423419 -0.000523664 ------------------------------------------------------------------- Cartesian Forces: Max 0.009771229 RMS 0.002647687 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000128( 1) 3 H 1 -0.000016( 2) 2 -0.000824( 23) 4 C 1 0.001021( 3) 2 -0.000970( 24) 3 0.000012( 44) 0 5 H 4 -0.000049( 4) 1 -0.000190( 25) 2 -0.000202( 45) 0 6 C 4 -0.002134( 5) 1 0.005054( 26) 2 -0.001168( 46) 0 7 H 6 -0.000064( 6) 4 0.000090( 27) 1 0.000501( 47) 0 8 C 1 0.005164( 7) 4 0.020359( 28) 6 0.002685( 48) 0 9 H 8 -0.000039( 8) 1 -0.000200( 29) 4 0.000268( 49) 0 10 C 8 -0.002095( 9) 1 0.005077( 30) 4 -0.001446( 50) 0 11 H 10 -0.000063( 10) 8 0.000089( 31) 1 -0.000501( 51) 0 12 C 8 0.018070( 11) 1 0.028745( 32) 4 0.028408( 52) 0 13 C 12 0.004499( 12) 8 -0.002068( 33) 1 -0.019981( 53) 0 14 C 13 -0.000349( 13) 12 0.005771( 34) 8 -0.070375( 54) 0 15 C 14 -0.004066( 14) 13 -0.007036( 35) 12 -0.094075( 55) 0 16 C 15 -0.003366( 15) 14 -0.012280( 36) 13 -0.070928( 56) 0 17 C 16 -0.001860( 16) 15 -0.005102( 37) 14 -0.022289( 57) 0 18 H 13 0.000037( 17) 12 0.000061( 38) 8 -0.000044( 58) 0 19 H 14 0.000037( 18) 13 -0.000061( 39) 12 -0.000041( 59) 0 20 H 16 -0.000187( 19) 15 0.000172( 40) 14 -0.000931( 60) 0 21 H 17 -0.000170( 20) 16 0.000238( 41) 15 -0.000846( 61) 0 22 O 15 -0.000424( 21) 14 0.001007( 42) 13 -0.000702( 62) 0 23 O 12 -0.000434( 22) 8 -0.001282( 43) 1 0.000202( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.094074870 RMS 0.018909012 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 = 0.000019549 at pt 1 Maximum DWI gradient std dev = 0.024697149 at pt 22 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31057 NET REACTION COORDINATE UP TO THIS POINT = 0.31057 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.671976 0.004958 -0.605713 2 1 0 1.655158 0.004823 0.490923 3 1 0 2.751093 0.005230 -0.884487 4 6 0 0.981198 -1.158790 -1.295813 5 1 0 1.103566 -2.179717 -0.974582 6 6 0 0.514307 -0.712420 -2.522187 7 1 0 0.132760 -1.321117 -3.323328 8 6 0 0.980299 1.168292 -1.295037 9 1 0 1.097644 2.188631 -0.970434 10 6 0 0.513224 0.722881 -2.521360 11 1 0 0.130343 1.331917 -3.321612 12 6 0 -0.570345 1.462479 0.985049 13 6 0 -0.279684 0.663393 2.222490 14 6 0 -0.275660 -0.669802 2.221411 15 6 0 -0.561548 -1.468493 0.982812 16 6 0 -0.918155 -0.688121 -0.234736 17 6 0 -0.923387 0.682205 -0.232828 18 1 0 -0.079645 1.261214 3.115353 19 1 0 -0.072031 -1.267853 3.113312 20 1 0 -1.454947 -1.256465 -1.000072 21 1 0 -1.461253 1.248768 -0.998512 22 8 0 -0.537260 -2.681077 1.008815 23 8 0 -0.551782 2.675165 1.013176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096765 0.000000 3 H 1.114544 1.758643 0.000000 4 C 1.519120 2.236212 2.157930 0.000000 5 H 2.287348 2.687783 2.737965 1.077245 0.000000 6 C 2.351107 3.300729 2.863616 1.386083 2.212526 7 H 3.393095 4.315591 3.816125 2.203864 2.682586 8 C 1.518859 2.235788 2.158003 2.327082 3.365569 9 H 2.287205 2.686151 2.740168 3.365213 4.368355 10 C 2.351132 3.300525 2.863989 2.293829 3.341572 11 H 3.393164 4.315283 3.816807 3.321361 4.334431 12 C 3.111735 2.705880 4.080526 3.805347 4.461808 13 C 3.498749 2.678740 4.389999 4.157960 4.496435 14 C 3.498746 2.679136 4.389021 3.766917 3.794270 15 C 3.111769 2.706733 4.078266 2.769136 2.666428 16 C 2.706800 2.762009 3.790289 2.225972 2.619082 17 C 2.708066 2.762527 3.792725 2.854233 3.584598 18 H 4.300312 3.387579 5.058586 5.142002 5.474264 19 H 4.300321 3.388187 5.056992 4.534487 4.350219 20 H 3.394755 3.672420 4.392722 2.455973 2.720117 21 H 3.393889 3.671217 4.393546 3.442425 4.281750 22 O 3.834346 3.505562 4.649096 3.151885 2.622506 23 O 3.833524 3.503436 4.651738 4.730821 5.501023 6 7 8 9 10 6 C 0.000000 7 H 1.076066 0.000000 8 C 2.293496 3.321060 0.000000 9 H 3.341305 4.334218 1.077139 0.000000 10 C 1.435301 2.228415 1.385791 2.212542 0.000000 11 H 2.228413 2.653036 2.203680 2.682847 1.076070 12 C 4.267008 5.177343 2.773056 2.670843 3.743799 13 C 5.003523 5.904616 3.770342 3.797124 4.810027 14 C 4.809115 5.597781 4.161903 4.499387 5.005575 15 C 3.743546 4.364245 3.810319 4.465720 4.270419 16 C 2.699068 3.323328 2.859132 3.588928 3.044408 17 C 3.041892 3.831441 2.233515 2.626395 2.702385 18 H 6.002488 6.940473 4.536922 4.351985 5.693314 19 H 5.693079 6.440118 5.145459 5.476533 6.004588 20 H 2.547701 2.814696 3.449185 4.287807 3.178966 21 H 3.173434 3.814440 2.460809 2.726185 2.548369 22 O 4.177245 4.589759 4.735859 5.504943 5.015235 23 O 5.011095 5.936678 3.153695 2.625268 4.175955 11 12 13 14 15 11 H 0.000000 12 C 4.365242 0.000000 13 C 5.599296 1.501428 0.000000 14 C 5.907354 2.482349 1.333201 0.000000 15 C 5.181610 2.930987 2.482173 1.501255 0.000000 16 C 3.835193 2.496784 2.876143 2.538857 1.489488 17 C 3.327621 1.488855 2.538365 2.875894 2.496841 18 H 6.440777 2.195334 1.092982 2.136908 3.497321 19 H 6.943199 3.497504 2.136912 1.092986 2.195203 20 H 3.821311 3.480788 3.930904 3.480352 2.185166 21 H 2.817248 2.184926 3.480464 3.931215 3.481182 22 O 5.941584 4.143756 3.567188 2.363060 1.213106 23 O 4.589118 1.213154 2.362987 3.567195 4.143781 16 17 18 19 20 16 C 0.000000 17 C 1.370338 0.000000 18 H 3.965615 3.501067 0.000000 19 H 3.501635 3.965374 2.529079 0.000000 20 H 1.094029 2.151665 5.016661 4.339645 0.000000 21 H 2.151708 1.093876 4.339687 5.017013 2.505242 22 O 2.379784 3.605890 4.493169 2.577315 2.628173 23 O 3.605996 2.379602 2.577076 4.493120 4.508503 21 22 23 21 H 0.000000 22 O 4.508526 0.000000 23 O 2.628429 5.356264 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): 1.1309034 0.9371229 0.6110656 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 434.0533903363 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000098 0.000002 0.000004 Rot= 1.000000 0.000000 0.000017 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) = 0.448528320774E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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=3.26D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.86D-04 Max=5.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.16D-04 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.57D-05 Max=3.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.77D-06 Max=3.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.71D-07 Max=1.16D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=1.87D-07 Max=2.08D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.75D-08 Max=7.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.25D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.72D-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 0.000091234 -0.000001429 -0.001187278 2 1 -0.000710827 -0.000006271 -0.000195300 3 1 0.000206190 0.000009870 0.000660389 4 6 0.013426683 -0.002575614 -0.009418899 5 1 0.000418480 0.000001557 -0.000119782 6 6 0.001275013 -0.003515646 0.001435497 7 1 -0.000425029 0.000115027 0.000153530 8 6 0.013178204 0.002607489 -0.009262206 9 1 0.000433362 0.000005854 -0.000126626 10 6 0.001224940 0.003503905 0.001467264 11 1 -0.000425810 -0.000115774 0.000154566 12 6 -0.000910967 0.000018682 0.001383373 13 6 0.000573132 0.000038231 0.000781711 14 6 0.000579655 -0.000031297 0.000776116 15 6 -0.000952501 -0.000008921 0.001355531 16 6 -0.015270927 0.002816320 0.007101715 17 6 -0.015050510 -0.002882399 0.006964132 18 1 0.000080897 -0.000011502 0.000072128 19 1 0.000081824 0.000011509 0.000070905 20 1 0.000558169 -0.000054456 -0.000167712 21 1 0.000552223 0.000061200 -0.000168038 22 8 0.000538095 0.000535376 -0.000865444 23 8 0.000528471 -0.000521710 -0.000865572 ------------------------------------------------------------------- Cartesian Forces: Max 0.015270927 RMS 0.004104989 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000195( 1) 3 H 1 0.000022( 2) 2 -0.001453( 23) 4 C 1 0.000984( 3) 2 -0.001698( 24) 3 0.000021( 44) 0 5 H 4 0.000025( 4) 1 -0.000394( 25) 2 -0.000668( 45) 0 6 C 4 -0.002777( 5) 1 0.006429( 26) 2 -0.001718( 46) 0 7 H 6 -0.000037( 6) 4 0.000131( 27) 1 0.000761( 47) 0 8 C 1 0.007605( 7) 4 0.029276( 28) 6 0.004283( 48) 0 9 H 8 0.000029( 8) 1 -0.000396( 29) 4 0.000697( 49) 0 10 C 8 -0.002785( 9) 1 0.006442( 30) 4 -0.002406( 50) 0 11 H 10 -0.000038( 10) 8 0.000131( 31) 1 -0.000763( 51) 0 12 C 8 0.029480( 11) 1 0.046738( 32) 4 0.046518( 52) 0 13 C 12 0.007435( 12) 8 -0.003065( 33) 1 -0.031929( 53) 0 14 C 13 -0.000546( 13) 12 0.009712( 34) 8 -0.113855( 54) 0 15 C 14 -0.006388( 14) 13 -0.010967( 35) 12 -0.151527( 55) 0 16 C 15 -0.005189( 15) 14 -0.019191( 36) 13 -0.113339( 56) 0 17 C 16 -0.002748( 16) 15 -0.008023( 37) 14 -0.035540( 57) 0 18 H 13 0.000067( 17) 12 0.000121( 38) 8 -0.000118( 58) 0 19 H 14 0.000067( 18) 13 -0.000118( 39) 12 -0.000111( 59) 0 20 H 16 -0.000165( 19) 15 0.000137( 40) 14 -0.001049( 60) 0 21 H 17 -0.000158( 20) 16 0.000329( 41) 15 -0.000957( 61) 0 22 O 15 -0.000546( 21) 14 0.001612( 42) 13 -0.001443( 62) 0 23 O 12 -0.000537( 22) 8 -0.002307( 43) 1 0.000078( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.151526591 RMS 0.030372888 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 = 0.000019098 at pt 67 Maximum DWI gradient std dev = 0.020234540 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31049 NET REACTION COORDINATE UP TO THIS POINT = 0.62106 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.672476 0.004958 -0.607553 2 1 0 1.643240 0.004724 0.488264 3 1 0 2.755673 0.005389 -0.873191 4 6 0 0.999553 -1.162059 -1.308824 5 1 0 1.111795 -2.180252 -0.977113 6 6 0 0.516198 -0.717087 -2.520272 7 1 0 0.125809 -1.319681 -3.321388 8 6 0 0.998330 1.171613 -1.307838 9 1 0 1.106080 2.189213 -0.973089 10 6 0 0.515046 0.727534 -2.519403 11 1 0 0.123377 1.330469 -3.319641 12 6 0 -0.572003 1.462503 0.987171 13 6 0 -0.278812 0.663430 2.223697 14 6 0 -0.274781 -0.669830 2.222611 15 6 0 -0.563264 -1.468505 0.984900 16 6 0 -0.939157 -0.683849 -0.224922 17 6 0 -0.944102 0.677842 -0.223196 18 1 0 -0.078008 1.261027 3.116592 19 1 0 -0.070378 -1.267663 3.114534 20 1 0 -1.448289 -1.258811 -1.004074 21 1 0 -1.454659 1.251172 -1.002464 22 8 0 -0.536603 -2.680570 1.007900 23 8 0 -0.551136 2.674673 1.012261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096206 0.000000 3 H 1.115293 1.758142 0.000000 4 C 1.518729 2.237240 2.153292 0.000000 5 H 2.286063 2.684006 2.736816 1.076730 0.000000 6 C 2.348792 3.292799 2.872298 1.378129 2.208377 7 H 3.392897 4.309303 3.829578 2.199702 2.684842 8 C 1.518537 2.236855 2.153427 2.333673 3.370053 9 H 2.285911 2.682552 2.738654 3.369732 4.369471 10 C 2.348815 3.292618 2.872614 2.295825 3.345144 11 H 3.392950 4.309028 3.830136 3.320206 4.334694 12 C 3.115328 2.698394 4.081367 3.824881 4.468026 13 C 3.501012 2.672060 4.385411 4.176761 4.501722 14 C 3.500997 2.672413 4.384468 3.786456 3.800291 15 C 3.115371 2.699206 4.079241 2.792396 2.676173 16 C 2.727910 2.766143 3.814062 2.272031 2.647909 17 C 2.728917 2.766515 3.816152 2.888186 3.600529 18 H 4.302459 3.383652 5.052201 5.159146 5.478727 19 H 4.302445 3.384191 5.050660 4.552142 4.355678 20 H 3.390209 3.658025 4.391882 2.468636 2.720995 21 H 3.389392 3.656895 4.392673 3.455531 4.285091 22 O 3.834291 3.497506 4.646715 3.167469 2.628272 23 O 3.833487 3.495495 4.649192 4.744742 5.503930 6 7 8 9 10 6 C 0.000000 7 H 1.075784 0.000000 8 C 2.295569 3.319974 0.000000 9 H 3.344894 4.334487 1.076651 0.000000 10 C 1.444622 2.232886 1.377918 2.208373 0.000000 11 H 2.232887 2.650152 2.199575 2.685043 1.075787 12 C 4.270475 5.176019 2.796003 2.680800 3.744051 13 C 5.004309 5.902916 3.789602 3.803338 4.809502 14 C 4.808620 5.596312 4.180407 4.504820 5.006311 15 C 3.743808 4.363609 3.829550 4.472061 4.273813 16 C 2.718051 3.335647 2.892976 3.605168 3.061267 17 C 3.058572 3.838437 2.278882 2.655152 2.721056 18 H 6.003354 6.938961 4.554348 4.357647 5.692167 19 H 5.691946 6.439121 5.162323 5.481123 6.005395 20 H 2.539987 2.802041 3.461962 4.291227 3.177495 21 H 3.172075 3.805860 2.473204 2.727300 2.540676 22 O 4.172728 4.586234 4.749525 5.507950 5.016274 23 O 5.012188 5.932422 3.169053 2.631283 4.171419 11 12 13 14 15 11 H 0.000000 12 C 4.364587 0.000000 13 C 5.597794 1.501157 0.000000 14 C 5.905615 2.482236 1.333267 0.000000 15 C 5.180232 2.931022 2.482072 1.501011 0.000000 16 C 3.842362 2.492148 2.871751 2.536141 1.490184 17 C 3.339671 1.489678 2.535765 2.871617 2.492256 18 H 6.439757 2.195235 1.093026 2.136850 3.497132 19 H 6.941645 3.497300 2.136857 1.093029 2.195135 20 H 3.812657 3.484033 3.934615 3.483607 2.187066 21 H 2.804602 2.186868 3.483701 3.934904 3.484371 22 O 5.937308 4.143277 3.567486 2.363716 1.212577 23 O 4.585545 1.212609 2.363648 3.567494 4.143286 16 17 18 19 20 16 C 0.000000 17 C 1.361701 0.000000 18 H 3.961040 3.499202 0.000000 19 H 3.499654 3.960912 2.528702 0.000000 20 H 1.094018 2.148162 5.020672 4.343000 0.000000 21 H 2.148168 1.093908 4.343028 5.021000 2.509992 22 O 2.380923 3.600081 4.493671 2.579066 2.626902 23 O 3.600118 2.380780 2.578847 4.493628 4.510298 21 22 23 21 H 0.000000 22 O 4.510321 0.000000 23 O 2.627133 5.355264 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): 1.1278503 0.9327850 0.6099182 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 433.6599726217 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000121 0.000002 0.000018 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) = 0.414942100134E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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=9.32D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.34D-03 Max=3.32D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.67D-04 Max=4.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=1.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.33D-05 Max=3.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.39D-06 Max=3.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.81D-07 Max=9.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.78D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 27 RMS=4.20D-08 Max=6.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.03D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.54D-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 0.000973124 0.000001422 -0.001826593 2 1 -0.000903900 -0.000007468 -0.000255173 3 1 0.000325825 0.000011726 0.000889017 4 6 0.015479982 -0.002804589 -0.010250895 5 1 0.000730444 -0.000045053 -0.000259148 6 6 0.001473904 -0.003225492 0.000881299 7 1 -0.000469219 0.000109695 0.000145972 8 6 0.015211994 0.002843834 -0.010079863 9 1 0.000742762 0.000050653 -0.000265821 10 6 0.001414825 0.003216290 0.000921449 11 1 -0.000470694 -0.000110379 0.000148145 12 6 -0.001821100 -0.000045796 0.001961014 13 6 0.000823988 0.000045076 0.001112597 14 6 0.000829711 -0.000035891 0.001106872 15 6 -0.001873756 0.000051667 0.001934620 16 6 -0.017732363 0.002419674 0.008109708 17 6 -0.017503119 -0.002498898 0.007966468 18 1 0.000131511 -0.000014588 0.000094295 19 1 0.000132565 0.000014911 0.000092954 20 1 0.000404623 -0.000067533 -0.000109890 21 1 0.000400628 0.000072255 -0.000108544 22 8 0.000855251 0.000589095 -0.001104375 23 8 0.000843014 -0.000570612 -0.001104109 ------------------------------------------------------------------- Cartesian Forces: Max 0.017732363 RMS 0.004683250 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000255( 1) 3 H 1 0.000077( 2) 2 -0.001983( 23) 4 C 1 0.000440( 3) 2 -0.002302( 24) 3 0.000027( 44) 0 5 H 4 0.000076( 4) 1 -0.000588( 25) 2 -0.001230( 45) 0 6 C 4 -0.002230( 5) 1 0.005852( 26) 2 -0.002010( 46) 0 7 H 6 -0.000014( 6) 4 0.000144( 27) 1 0.000824( 47) 0 8 C 1 0.008315( 7) 4 0.030872( 28) 6 0.005247( 48) 0 9 H 8 0.000075( 8) 1 -0.000586( 29) 4 0.001256( 49) 0 10 C 8 -0.002245( 9) 1 0.005877( 30) 4 -0.003049( 50) 0 11 H 10 -0.000014( 10) 8 0.000142( 31) 1 -0.000828( 51) 0 12 C 8 0.035604( 11) 1 0.056352( 32) 4 0.056231( 52) 0 13 C 12 0.008995( 12) 8 -0.003358( 33) 1 -0.037832( 53) 0 14 C 13 -0.000663( 13) 12 0.012055( 34) 8 -0.136334( 54) 0 15 C 14 -0.007377( 14) 13 -0.012459( 35) 12 -0.180521( 55) 0 16 C 15 -0.005848( 15) 14 -0.021762( 36) 13 -0.133818( 56) 0 17 C 16 -0.002341( 16) 15 -0.009084( 37) 14 -0.041829( 57) 0 18 H 13 0.000093( 17) 12 0.000164( 38) 8 -0.000201( 58) 0 19 H 14 0.000092( 18) 13 -0.000161( 39) 12 -0.000188( 59) 0 20 H 16 -0.000113( 19) 15 0.000038( 40) 14 -0.000769( 60) 0 21 H 17 -0.000110( 20) 16 0.000300( 41) 15 -0.000679( 61) 0 22 O 15 -0.000600( 21) 14 0.001975( 42) 13 -0.002163( 62) 0 23 O 12 -0.000588( 22) 8 -0.003164( 43) 1 -0.000213( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.180521286 RMS 0.036097035 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 = 0.000013240 at pt 45 Maximum DWI gradient std dev = 0.011773891 at pt 25 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31050 NET REACTION COORDINATE UP TO THIS POINT = 0.93156 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674129 0.004962 -0.609984 2 1 0 1.629999 0.004616 0.485005 3 1 0 2.761550 0.005560 -0.859936 4 6 0 1.018055 -1.165173 -1.321112 5 1 0 1.123733 -2.181059 -0.981645 6 6 0 0.518087 -0.720738 -2.519362 7 1 0 0.119199 -1.318415 -3.319676 8 6 0 1.016520 1.174776 -1.319925 9 1 0 1.118164 2.190084 -0.977708 10 6 0 0.516862 0.731177 -2.518442 11 1 0 0.116740 1.329195 -3.317889 12 6 0 -0.574665 1.462449 0.989760 13 6 0 -0.277737 0.663478 2.225171 14 6 0 -0.273701 -0.669865 2.224079 15 6 0 -0.565992 -1.468446 0.987459 16 6 0 -0.960502 -0.680745 -0.215164 17 6 0 -0.965181 0.674640 -0.213604 18 1 0 -0.075708 1.260845 3.117988 19 1 0 -0.068063 -1.267474 3.115912 20 1 0 -1.444783 -1.260743 -1.006268 21 1 0 -1.451195 1.253149 -1.004623 22 8 0 -0.535716 -2.680052 1.006874 23 8 0 -0.550261 2.674172 1.011236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095878 0.000000 3 H 1.115778 1.757633 0.000000 4 C 1.518338 2.237172 2.150133 0.000000 5 H 2.284678 2.680400 2.734696 1.076304 0.000000 6 C 2.347082 3.284617 2.883457 1.372331 2.205429 7 H 3.392869 4.302154 3.845159 2.196744 2.686938 8 C 1.518200 2.236829 2.150299 2.339949 3.374545 9 H 2.284530 2.679137 2.736190 3.374270 4.371149 10 C 2.347097 3.284457 2.883711 2.298029 3.348307 11 H 3.392904 4.301914 3.845590 3.319843 4.335199 12 C 3.120981 2.690835 4.083409 3.844643 4.477292 13 C 3.504501 2.664908 4.380412 4.195136 4.509898 14 C 3.504475 2.665216 4.379509 3.805567 3.809619 15 C 3.121041 2.691607 4.081433 2.816146 2.690791 16 C 2.750883 2.769594 3.839325 2.317861 2.680013 17 C 2.751643 2.769828 3.841085 2.923134 3.620562 18 H 4.305456 3.379371 5.044765 5.175663 5.485650 19 H 4.305418 3.379837 5.043282 4.569168 4.364056 20 H 3.389197 3.644079 4.395244 2.484719 2.728527 21 H 3.388415 3.643018 4.395979 3.470683 4.292385 22 O 3.834963 3.488569 4.644292 3.182543 2.637607 23 O 3.834181 3.486685 4.646597 4.758154 5.508820 6 7 8 9 10 6 C 0.000000 7 H 1.075561 0.000000 8 C 2.297837 3.319667 0.000000 9 H 3.348085 4.335010 1.076241 0.000000 10 C 1.451916 2.236278 1.372181 2.205410 0.000000 11 H 2.236281 2.647612 2.196658 2.687085 1.075564 12 C 4.274851 5.175509 2.819445 2.695561 3.746154 13 C 5.005995 5.901761 3.808443 3.812807 4.810181 14 C 4.809340 5.595374 4.198492 4.513096 5.007935 15 C 3.745943 4.363875 3.849024 4.481418 4.278114 16 C 2.738093 3.348189 2.927810 3.625463 3.079159 17 C 3.076310 3.846535 2.324053 2.687146 2.740789 18 H 6.004913 6.937874 4.571154 4.366182 5.692191 19 H 5.691995 6.438513 5.178567 5.488130 6.006887 20 H 2.536516 2.793066 3.476800 4.298571 3.178437 21 H 3.173127 3.799809 2.489011 2.734991 2.537194 22 O 4.169382 4.582794 4.762681 5.512904 5.017196 23 O 5.013173 5.928383 3.183913 2.640810 4.168046 11 12 13 14 15 11 H 0.000000 12 C 4.364818 0.000000 13 C 5.596812 1.500920 0.000000 14 C 5.904413 2.482114 1.333350 0.000000 15 C 5.179666 2.930909 2.481959 1.500798 0.000000 16 C 3.850611 2.488773 2.868508 2.534112 1.490776 17 C 3.351951 1.490379 2.533836 2.868473 2.488920 18 H 6.439117 2.195213 1.093063 2.136801 3.496936 19 H 6.940507 3.497091 2.136810 1.093064 2.195139 20 H 3.806536 3.486690 3.937870 3.486504 2.188690 21 H 2.795604 2.188532 3.486586 3.938145 3.486983 22 O 5.933239 4.142720 3.567912 2.364549 1.212140 23 O 4.582049 1.212159 2.364487 3.567921 4.142716 16 17 18 19 20 16 C 0.000000 17 C 1.355394 0.000000 18 H 3.957592 3.497757 0.000000 19 H 3.498109 3.957563 2.528331 0.000000 20 H 1.093970 2.145703 5.024168 4.346007 0.000000 21 H 2.145686 1.093889 4.346026 5.024480 2.513900 22 O 2.381397 3.595548 4.494339 2.581108 2.625563 23 O 3.595528 2.381285 2.580911 4.494301 4.511545 21 22 23 21 H 0.000000 22 O 4.511573 0.000000 23 O 2.625771 5.354245 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): 1.1245408 0.9279655 0.6086443 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 433.2127756782 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000152 0.000002 0.000027 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) = 0.379012502883E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-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=9.35D-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=4.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.00D-04 Max=1.04D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.14D-05 Max=2.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.05D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.91D-07 Max=7.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.73D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 21 RMS=3.59D-08 Max=4.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.19D-09 Max=8.86D-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 0.002008259 0.000004235 -0.002327624 2 1 -0.000991045 -0.000008093 -0.000312014 3 1 0.000409634 0.000012429 0.001027092 4 6 0.015703110 -0.002566435 -0.009954804 5 1 0.000997398 -0.000073389 -0.000403467 6 6 0.001564539 -0.002534864 0.000232594 7 1 -0.000448381 0.000094236 0.000129809 8 6 0.015447570 0.002605321 -0.009793052 9 1 0.001004868 0.000079315 -0.000407548 10 6 0.001501237 0.002529620 0.000278605 11 1 -0.000450879 -0.000094676 0.000132816 12 6 -0.002735432 -0.000105479 0.002372975 13 6 0.000996828 0.000049189 0.001361721 14 6 0.001000413 -0.000038500 0.001355991 15 6 -0.002794980 0.000104761 0.002353245 16 6 -0.018191019 0.001765411 0.008168868 17 6 -0.017980569 -0.001850350 0.008042908 18 1 0.000190410 -0.000012941 0.000103216 19 1 0.000191395 0.000013670 0.000101857 20 1 0.000156818 -0.000058733 -0.000002002 21 1 0.000154857 0.000062183 -0.000001566 22 8 0.001139399 0.000617960 -0.001230506 23 8 0.001125571 -0.000594872 -0.001229113 ------------------------------------------------------------------- Cartesian Forces: Max 0.018191019 RMS 0.004749722 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000312( 1) 3 H 1 0.000121( 2) 2 -0.002310( 23) 4 C 1 -0.000298( 3) 2 -0.002668( 24) 3 0.000030( 44) 0 5 H 4 0.000101( 4) 1 -0.000726( 25) 2 -0.001738( 45) 0 6 C 4 -0.001453( 5) 1 0.004446( 26) 2 -0.002018( 46) 0 7 H 6 0.000000( 6) 4 0.000131( 27) 1 0.000780( 47) 0 8 C 1 0.008015( 7) 4 0.028466( 28) 6 0.005679( 48) 0 9 H 8 0.000099( 8) 1 -0.000718( 29) 4 0.001756( 49) 0 10 C 8 -0.001473( 9) 1 0.004483( 30) 4 -0.003457( 50) 0 11 H 10 -0.000001( 10) 8 0.000129( 31) 1 -0.000786( 51) 0 12 C 8 0.038038( 11) 1 0.060228( 32) 4 0.059987( 52) 0 13 C 12 0.009601( 12) 8 -0.003217( 33) 1 -0.039721( 53) 0 14 C 13 -0.000741( 13) 12 0.013097( 34) 8 -0.144430( 54) 0 15 C 14 -0.007557( 14) 13 -0.012609( 35) 12 -0.190199( 55) 0 16 C 15 -0.005837( 15) 14 -0.021861( 36) 13 -0.139662( 56) 0 17 C 16 -0.001699( 16) 15 -0.009112( 37) 14 -0.043512( 57) 0 18 H 13 0.000112( 17) 12 0.000186( 38) 8 -0.000305( 58) 0 19 H 14 0.000111( 18) 13 -0.000183( 39) 12 -0.000284( 59) 0 20 H 16 -0.000055( 19) 15 -0.000089( 40) 14 -0.000286( 60) 0 21 H 17 -0.000052( 20) 16 0.000210( 41) 15 -0.000217( 61) 0 22 O 15 -0.000627( 21) 14 0.002104( 42) 13 -0.002768( 62) 0 23 O 12 -0.000611( 22) 8 -0.003764( 43) 1 -0.000587( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.190199239 RMS 0.037961863 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= -0.0025145426 Current lowest Hessian eigenvalue = 0.0000863836 Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007766 at pt 34 Maximum DWI gradient std dev = 0.008473684 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31050 NET REACTION COORDINATE UP TO THIS POINT = 1.24206 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.677017 0.004968 -0.612972 2 1 0 1.615917 0.004503 0.481066 3 1 0 2.768587 0.005735 -0.845173 4 6 0 1.036436 -1.167933 -1.332797 5 1 0 1.139080 -2.182026 -0.988184 6 6 0 0.520048 -0.723517 -2.519236 7 1 0 0.113072 -1.317330 -3.318136 8 6 0 1.034611 1.177582 -1.331426 9 1 0 1.133590 2.191128 -0.984294 10 6 0 0.518745 0.733951 -2.518262 11 1 0 0.110570 1.328105 -3.316298 12 6 0 -0.578383 1.462318 0.992774 13 6 0 -0.276495 0.663532 2.226910 14 6 0 -0.272457 -0.669906 2.225811 15 6 0 -0.569783 -1.468318 0.990453 16 6 0 -0.981960 -0.678514 -0.205542 17 6 0 -0.986402 0.672307 -0.204122 18 1 0 -0.072504 1.260705 3.119446 19 1 0 -0.064847 -1.267320 3.117351 20 1 0 -1.444688 -1.262271 -1.006615 21 1 0 -1.451117 1.254707 -1.004950 22 8 0 -0.534591 -2.679496 1.005759 23 8 0 -0.549148 2.673637 1.010122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095744 0.000000 3 H 1.115994 1.757146 0.000000 4 C 1.517955 2.236181 2.148399 0.000000 5 H 2.283222 2.677122 2.731674 1.075955 0.000000 6 C 2.345871 3.276089 2.896589 1.368137 2.203309 7 H 3.392979 4.294150 3.862357 2.194650 2.688693 8 C 1.517855 2.235880 2.148568 2.345516 3.378713 9 H 2.283088 2.676051 2.732859 3.378488 4.373159 10 C 2.345877 3.275950 2.896777 2.300107 3.350952 11 H 3.392996 4.293946 3.862665 3.319896 4.335778 12 C 3.128757 2.683658 4.086796 3.864472 4.489446 13 C 3.509252 2.657727 4.375262 4.213024 4.520828 14 C 3.509216 2.657991 4.374401 3.824255 3.822134 15 C 3.128843 2.684392 4.084981 2.840363 2.710092 16 C 2.775483 2.772527 3.865738 2.363082 2.715122 17 C 2.776023 2.772635 3.867197 2.958423 3.644125 18 H 4.309135 3.374886 5.036363 5.191387 5.494812 19 H 4.309074 3.375278 5.034940 4.585469 4.375106 20 H 3.392034 3.631145 4.402907 2.504251 2.742653 21 H 3.391270 3.630144 4.403562 3.487776 4.303549 22 O 3.836385 3.479057 4.641917 3.197154 2.650369 23 O 3.835628 3.477309 4.644049 4.770850 5.515506 6 7 8 9 10 6 C 0.000000 7 H 1.075399 0.000000 8 C 2.299967 3.319764 0.000000 9 H 3.350767 4.335614 1.075905 0.000000 10 C 1.457470 2.238777 1.368030 2.203283 0.000000 11 H 2.238779 2.645437 2.194591 2.688796 1.075401 12 C 4.280029 5.175761 2.843366 2.714924 3.749878 13 C 5.008422 5.901111 3.826879 3.825404 4.811863 14 C 4.811072 5.594921 4.216109 4.524076 5.010294 15 C 3.749717 4.364977 3.868590 4.493623 4.283219 16 C 2.758847 3.360866 2.962983 3.649226 3.097717 17 C 3.094749 3.855462 2.368673 2.722104 2.761252 18 H 6.006912 6.937086 4.587251 4.377331 5.693048 19 H 5.692886 6.438140 5.194032 5.497327 6.008811 20 H 2.537414 2.787970 3.493610 4.309754 3.181989 21 H 3.176779 3.796431 2.508262 2.749185 2.538042 22 O 4.166978 4.579413 4.775131 5.519612 5.017954 23 O 5.014001 5.924540 3.198331 2.653699 4.165606 11 12 13 14 15 11 H 0.000000 12 C 4.365865 0.000000 13 C 5.596305 1.500762 0.000000 14 C 5.903705 2.482006 1.333445 0.000000 15 C 5.179861 2.930650 2.481860 1.500658 0.000000 16 C 3.859656 2.486363 2.866285 2.532775 1.491336 17 C 3.364381 1.491025 2.532579 2.866327 2.486535 18 H 6.438700 2.195289 1.093091 2.136779 3.496779 19 H 6.939658 3.496923 2.136790 1.093091 2.195236 20 H 3.803093 3.488758 3.940695 3.489069 2.190021 21 H 2.790445 2.189901 3.489146 3.940963 3.489017 22 O 5.929357 4.142066 3.568426 2.365522 1.211786 23 O 4.578602 1.211796 2.365466 3.568436 4.142053 16 17 18 19 20 16 C 0.000000 17 C 1.350829 0.000000 18 H 3.955152 3.496787 0.000000 19 H 3.497058 3.955199 2.528038 0.000000 20 H 1.093895 2.143972 5.027193 4.348687 0.000000 21 H 2.143945 1.093835 4.348706 5.027497 2.516987 22 O 2.381453 3.592009 4.495151 2.583355 2.624204 23 O 3.591947 2.381365 2.583178 4.495120 4.512272 21 22 23 21 H 0.000000 22 O 4.512307 0.000000 23 O 2.624391 5.353155 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): 1.1210681 0.9227380 0.6072764 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 432.7231886233 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000184 0.000002 0.000031 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) = 0.343538624566E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-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=9.38D-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=4.41D-04 Max=4.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=9.52D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.00D-05 Max=2.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.79D-06 Max=3.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.15D-07 Max=6.84D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.50D-07 Max=1.51D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=3.11D-08 Max=5.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.73D-09 Max=8.02D-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 0.002958157 0.000006528 -0.002657192 2 1 -0.000988273 -0.000007971 -0.000359815 3 1 0.000455045 0.000011916 0.001072334 4 6 0.014915476 -0.002092320 -0.009201502 5 1 0.001174552 -0.000083136 -0.000519452 6 6 0.001609759 -0.001836206 -0.000277490 7 1 -0.000394951 0.000075984 0.000113136 8 6 0.014689228 0.002129766 -0.009058674 9 1 0.001177119 0.000088805 -0.000520927 10 6 0.001545107 0.001834679 -0.000230570 11 1 -0.000398662 -0.000076195 0.000116776 12 6 -0.003491062 -0.000155053 0.002612516 13 6 0.001072992 0.000050744 0.001518479 14 6 0.001073376 -0.000039094 0.001513155 15 6 -0.003552880 0.000148023 0.002599771 16 6 -0.017514531 0.001197870 0.007751106 17 6 -0.017335944 -0.001283328 0.007650206 18 1 0.000253297 -0.000008382 0.000098942 19 1 0.000254005 0.000009591 0.000097670 20 1 -0.000095988 -0.000045204 0.000103299 21 1 -0.000095980 0.000047015 0.000103184 22 8 0.001352110 0.000655809 -0.001263793 23 8 0.001338048 -0.000629842 -0.001261161 ------------------------------------------------------------------- Cartesian Forces: Max 0.017514531 RMS 0.004552163 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000360( 1) 3 H 1 0.000152( 2) 2 -0.002427( 23) 4 C 1 -0.000973( 3) 2 -0.002786( 24) 3 0.000031( 44) 0 5 H 4 0.000104( 4) 1 -0.000795( 25) 2 -0.002097( 45) 0 6 C 4 -0.000793( 5) 1 0.002979( 26) 2 -0.001826( 46) 0 7 H 6 0.000005( 6) 4 0.000105( 27) 1 0.000686( 47) 0 8 C 1 0.007278( 7) 4 0.024562( 28) 6 0.005756( 48) 0 9 H 8 0.000100( 8) 1 -0.000782( 29) 4 0.002106( 49) 0 10 C 8 -0.000816( 9) 1 0.003028( 30) 4 -0.003722( 50) 0 11 H 10 0.000004( 10) 8 0.000102( 31) 1 -0.000693( 51) 0 12 C 8 0.038139( 11) 1 0.060533( 32) 4 0.059911( 52) 0 13 C 12 0.009596( 12) 8 -0.002767( 33) 1 -0.039205( 53) 0 14 C 13 -0.000813( 13) 12 0.013232( 34) 8 -0.143600( 54) 0 15 C 14 -0.007331( 14) 13 -0.012133( 35) 12 -0.188035( 55) 0 16 C 15 -0.005515( 15) 14 -0.020765( 36) 13 -0.136801( 56) 0 17 C 16 -0.001149( 16) 15 -0.008649( 37) 14 -0.042490( 57) 0 18 H 13 0.000122( 17) 12 0.000190( 38) 8 -0.000422( 58) 0 19 H 14 0.000122( 18) 13 -0.000186( 39) 12 -0.000391( 59) 0 20 H 16 0.000006( 19) 15 -0.000206( 40) 14 0.000205( 60) 0 21 H 17 0.000007( 20) 16 0.000106( 41) 15 0.000249( 61) 0 22 O 15 -0.000662( 21) 14 0.002063( 42) 13 -0.003193( 62) 0 23 O 12 -0.000644( 22) 8 -0.004098( 43) 1 -0.000948( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.188035413 RMS 0.037489286 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 = 0.000004296 at pt 34 Maximum DWI gradient std dev = 0.006374494 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31052 NET REACTION COORDINATE UP TO THIS POINT = 1.55259 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.681150 0.004977 -0.616465 2 1 0 1.601560 0.004389 0.476401 3 1 0 2.776588 0.005905 -0.829507 4 6 0 1.054517 -1.170230 -1.343999 5 1 0 1.157259 -2.183044 -0.996552 6 6 0 0.522132 -0.725597 -2.519703 7 1 0 0.107522 -1.316430 -3.316727 8 6 0 1.052428 1.179925 -1.342460 9 1 0 1.151784 2.192229 -0.992672 10 6 0 0.520747 0.736031 -2.518671 11 1 0 0.104954 1.327203 -3.314830 12 6 0 -0.583125 1.462111 0.996161 13 6 0 -0.275145 0.663591 2.228886 14 6 0 -0.271108 -0.669950 2.227781 15 6 0 -0.574602 -1.468121 0.993826 16 6 0 -1.003360 -0.676903 -0.196082 17 6 0 -1.007596 0.670589 -0.194775 18 1 0 -0.068199 1.260635 3.120852 19 1 0 -0.060534 -1.267227 3.118741 20 1 0 -1.447936 -1.263444 -1.005251 21 1 0 -1.454359 1.255890 -1.003577 22 8 0 -0.533242 -2.678866 1.004582 23 8 0 -0.547812 2.673032 1.008948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095761 0.000000 3 H 1.115962 1.756726 0.000000 4 C 1.517592 2.234466 2.147911 0.000000 5 H 2.281745 2.674296 2.727935 1.075671 0.000000 6 C 2.345075 3.267214 2.911088 1.365069 2.201710 7 H 3.393205 4.285386 3.880561 2.193133 2.690015 8 C 1.517519 2.234208 2.148063 2.350156 3.382337 9 H 2.281629 2.673409 2.728850 3.382162 4.375278 10 C 2.345072 3.267096 2.911216 2.301868 3.353057 11 H 3.393206 4.285218 3.880759 3.320093 4.336311 12 C 3.138590 2.677303 4.091610 3.884255 4.504109 13 C 3.515236 2.650994 4.370285 4.230414 4.534155 14 C 3.515193 2.651217 4.369467 3.842548 3.837449 15 C 3.138706 2.678003 4.089960 2.864995 2.733507 16 C 2.801478 2.775248 3.893002 2.407477 2.752724 17 C 2.801825 2.775247 3.894193 2.993600 3.670513 18 H 4.313287 3.370367 5.027176 5.206197 5.505787 19 H 4.313205 3.370686 5.025812 4.600956 4.388323 20 H 3.398709 3.619685 4.414605 2.526996 2.762748 21 H 3.397949 3.618733 4.415164 3.506623 4.318201 22 O 3.838534 3.469325 4.639704 3.211354 2.666116 23 O 3.837807 3.467717 4.641672 4.782727 5.523655 6 7 8 9 10 6 C 0.000000 7 H 1.075282 0.000000 8 C 2.301767 3.319995 0.000000 9 H 3.352908 4.336174 1.075631 0.000000 10 C 1.461630 2.240591 1.364991 2.201679 0.000000 11 H 2.240592 2.643635 2.193089 2.690081 1.075284 12 C 4.285903 5.176706 2.867719 2.738328 3.754966 13 C 5.011446 5.900910 3.844939 3.840741 4.814352 14 C 4.813620 5.594897 4.233250 4.537401 5.013245 15 C 3.754871 4.366826 3.888137 4.508297 4.289023 16 C 2.780056 3.373645 2.998042 3.675747 3.116682 17 C 3.113631 3.865012 2.412531 2.759520 2.782196 18 H 6.009116 6.936467 4.602551 4.390593 5.694409 19 H 5.694288 6.437850 5.208604 5.508291 6.010936 20 H 2.542442 2.786607 3.512205 4.324393 3.188112 21 H 3.182993 3.795651 2.530729 2.769265 2.542992 22 O 4.165292 4.576082 4.786777 5.527740 5.018539 23 O 5.014663 5.920873 3.212360 2.669510 4.163879 11 12 13 14 15 11 H 0.000000 12 C 4.367642 0.000000 13 C 5.596216 1.500698 0.000000 14 C 5.903438 2.481920 1.333548 0.000000 15 C 5.180748 2.930246 2.481783 1.500610 0.000000 16 C 3.869288 2.484637 2.864906 2.532065 1.491892 17 C 3.376930 1.491647 2.531929 2.865002 2.484822 18 H 6.438355 2.195462 1.093111 2.136798 3.496684 19 H 6.938969 3.496818 2.136811 1.093111 2.195424 20 H 3.802246 3.490301 3.943164 3.491368 2.191098 21 H 2.788984 2.191011 3.491444 3.943427 3.490534 22 O 5.925640 4.141286 3.568972 2.366575 1.211499 23 O 4.575196 1.211503 2.366526 3.568984 4.141267 16 17 18 19 20 16 C 0.000000 17 C 1.347499 0.000000 18 H 3.953559 3.496284 0.000000 19 H 3.496492 3.953662 2.527875 0.000000 20 H 1.093816 2.142721 5.029848 4.351115 0.000000 21 H 2.142694 1.093771 4.351135 5.030147 2.519343 22 O 2.381274 3.589195 4.496058 2.585700 2.622883 23 O 3.589106 2.381203 2.585542 4.496032 4.512545 21 22 23 21 H 0.000000 22 O 4.512590 0.000000 23 O 2.623047 5.351920 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): 1.1175150 0.9171789 0.6058426 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 432.2024110095 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000215 0.000002 0.000028 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) = 0.309913217533E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-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=9.40D-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=9.18D-05 Max=9.59D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.59D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.56D-07 Max=6.12D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.38D-07 Max=1.44D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.72D-08 Max=4.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.52D-09 Max=6.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003705360 0.000008127 -0.002834561 2 1 -0.000918641 -0.000007293 -0.000395227 3 1 0.000468191 0.000010563 0.001039043 4 6 0.013655640 -0.001566616 -0.008306048 5 1 0.001255770 -0.000078509 -0.000593606 6 6 0.001625787 -0.001274424 -0.000613220 7 1 -0.000330621 0.000058184 0.000097821 8 6 0.013464651 0.001602544 -0.008185425 9 1 0.001254399 0.000083672 -0.000592943 10 6 0.001561971 0.001275876 -0.000568534 11 1 -0.000335533 -0.000058264 0.000101868 12 6 -0.004009201 -0.000194438 0.002705732 13 6 0.001058813 0.000049642 0.001584932 14 6 0.001055285 -0.000037592 0.001580250 15 6 -0.004069170 0.000182564 0.002698424 16 6 -0.016268951 0.000790213 0.007133832 17 6 -0.016125794 -0.000873294 0.007058397 18 1 0.000311747 -0.000003017 0.000084493 19 1 0.000311979 0.000004714 0.000083371 20 1 -0.000305067 -0.000032669 0.000185544 21 1 -0.000303735 0.000032940 0.000185232 22 8 0.001475056 0.000713233 -0.001226532 23 8 0.001462066 -0.000686155 -0.001222844 ------------------------------------------------------------------- Cartesian Forces: Max 0.016268951 RMS 0.004232606 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000395( 1) 3 H 1 0.000174( 2) 2 -0.002367( 23) 4 C 1 -0.001471( 3) 2 -0.002696( 24) 3 0.000030( 44) 0 5 H 4 0.000091( 4) 1 -0.000802( 25) 2 -0.002285( 45) 0 6 C 4 -0.000329( 5) 1 0.001773( 26) 2 -0.001511( 46) 0 7 H 6 0.000005( 6) 4 0.000076( 27) 1 0.000575( 47) 0 8 C 1 0.006428( 7) 4 0.020519( 28) 6 0.005603( 48) 0 9 H 8 0.000086( 8) 1 -0.000786( 29) 4 0.002285( 49) 0 10 C 8 -0.000352( 9) 1 0.001831( 30) 4 -0.003887( 50) 0 11 H 10 0.000004( 10) 8 0.000072( 31) 1 -0.000585( 51) 0 12 C 8 0.036843( 11) 1 0.058731( 32) 4 0.057505( 52) 0 13 C 12 0.009216( 12) 8 -0.002094( 33) 1 -0.037352( 53) 0 14 C 13 -0.000897( 13) 12 0.012782( 34) 8 -0.137562( 54) 0 15 C 14 -0.006941( 14) 13 -0.011428( 35) 12 -0.179080( 55) 0 16 C 15 -0.005082( 15) 14 -0.019210( 36) 13 -0.129175( 56) 0 17 C 16 -0.000759( 16) 15 -0.008005( 37) 14 -0.040014( 57) 0 18 H 13 0.000124( 17) 12 0.000180( 38) 8 -0.000535( 58) 0 19 H 14 0.000123( 18) 13 -0.000176( 39) 12 -0.000494( 59) 0 20 H 16 0.000059( 19) 15 -0.000295( 40) 14 0.000609( 60) 0 21 H 17 0.000058( 20) 16 0.000013( 41) 15 0.000630( 61) 0 22 O 15 -0.000716( 21) 14 0.001912( 42) 13 -0.003414( 62) 0 23 O 12 -0.000698( 22) 8 -0.004183( 43) 1 -0.001234( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.179080031 RMS 0.035693332 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 = 0.000002272 at pt 34 Maximum DWI gradient std dev = 0.005043812 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31055 NET REACTION COORDINATE UP TO THIS POINT = 1.86314 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.686478 0.004989 -0.620418 2 1 0 1.587501 0.004280 0.470993 3 1 0 2.785349 0.006064 -0.813596 4 6 0 1.072205 -1.172041 -1.354811 5 1 0 1.177576 -2.184024 -1.006452 6 6 0 0.524368 -0.727146 -2.520611 7 1 0 0.102576 -1.315713 -3.315425 8 6 0 1.069878 1.181784 -1.353122 9 1 0 1.172062 2.193295 -1.002550 10 6 0 0.522898 0.737583 -2.519521 11 1 0 0.099920 1.326485 -3.313459 12 6 0 -0.588787 1.461825 0.999864 13 6 0 -0.273754 0.663651 2.231056 14 6 0 -0.269725 -0.669994 2.229946 15 6 0 -0.580343 -1.467852 0.997520 16 6 0 -1.024596 -0.675720 -0.186772 17 6 0 -1.028658 0.669295 -0.185554 18 1 0 -0.062696 1.260647 3.122106 19 1 0 -0.055031 -1.267208 3.119979 20 1 0 -1.454233 -1.264323 -1.002393 21 1 0 -1.460636 1.256760 -1.000715 22 8 0 -0.531706 -2.678125 1.003375 23 8 0 -0.546288 2.672317 1.007745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095890 0.000000 3 H 1.115722 1.756421 0.000000 4 C 1.517255 2.232223 2.148420 0.000000 5 H 2.280302 2.671994 2.723713 1.075437 0.000000 6 C 2.344622 3.258056 2.926351 1.362772 2.200421 7 H 3.393532 4.276020 3.899168 2.191992 2.690900 8 C 1.517201 2.232005 2.148545 2.353827 3.385328 9 H 2.280205 2.671275 2.724405 3.385195 4.377324 10 C 2.344612 3.257958 2.926429 2.303248 3.354663 11 H 3.393521 4.275886 3.899276 3.320282 4.336738 12 C 3.150320 2.672147 4.097886 3.903926 4.520791 13 C 3.522393 2.645158 4.365826 4.247330 4.549403 14 C 3.522344 2.645344 4.365052 3.860480 3.855027 15 C 3.150470 2.672817 4.096395 2.889962 2.760268 16 C 2.828664 2.778148 3.920895 2.450964 2.792206 17 C 2.828847 2.778055 3.921857 3.028416 3.699023 18 H 4.317728 3.366008 5.017478 5.220034 5.518063 19 H 4.317628 3.366262 5.016173 4.615567 4.403101 20 H 3.408977 3.610037 4.429851 2.552568 2.787882 21 H 3.408208 3.609123 4.430309 3.527001 4.335802 22 O 3.841372 3.459734 4.637791 3.225191 2.684247 23 O 3.840677 3.458263 4.639612 4.793775 5.532878 6 7 8 9 10 6 C 0.000000 7 H 1.075197 0.000000 8 C 2.303178 3.320211 0.000000 9 H 3.354548 4.336626 1.075405 0.000000 10 C 1.464730 2.241909 1.362714 2.200389 0.000000 11 H 2.241911 2.642200 2.191958 2.690938 1.075199 12 C 4.292371 5.178263 2.892427 2.765013 3.761175 13 C 5.014943 5.901098 3.862660 3.858290 4.817479 14 C 4.816808 5.595239 4.249940 4.552604 5.016668 15 C 3.761154 4.369327 3.907598 4.524954 4.295424 16 C 2.801560 3.386529 3.032741 3.704328 3.135902 17 C 3.132799 3.875053 2.455548 2.798790 2.803461 18 H 6.011341 6.935903 4.616991 4.405366 5.696005 19 H 5.695931 6.437516 5.222223 5.520515 6.013082 20 H 2.551158 2.788622 3.532363 4.341952 3.196615 21 H 3.191583 3.797252 2.556035 2.794315 2.551611 22 O 4.164143 4.572801 4.797609 5.536903 5.018968 23 O 5.015172 5.917364 3.226046 2.687652 4.162687 11 12 13 14 15 11 H 0.000000 12 C 4.370055 0.000000 13 C 5.596483 1.500720 0.000000 14 C 5.903550 2.481845 1.333652 0.000000 15 C 5.182241 2.929690 2.481717 1.500645 0.000000 16 C 3.879373 2.483371 2.864188 2.531875 1.492442 17 C 3.389598 1.492248 2.531781 2.864318 2.483556 18 H 6.437956 2.195713 1.093124 2.136863 3.496646 19 H 6.938327 3.496771 2.136877 1.093123 2.195687 20 H 3.803774 3.491405 3.945353 3.493466 2.191977 21 H 2.790874 2.191915 3.493539 3.945608 3.491614 22 O 5.922069 4.140345 3.569483 2.367637 1.211264 23 O 4.571832 1.211264 2.367594 3.569496 4.140322 16 17 18 19 20 16 C 0.000000 17 C 1.345022 0.000000 18 H 3.952650 3.496197 0.000000 19 H 3.496357 3.952789 2.527868 0.000000 20 H 1.093746 2.141779 5.032231 4.353358 0.000000 21 H 2.141754 1.093713 4.353379 5.032520 2.521091 22 O 2.380969 3.586884 4.496990 2.588034 2.621640 23 O 3.586781 2.380911 2.587894 4.496969 4.512444 21 22 23 21 H 0.000000 22 O 4.512494 0.000000 23 O 2.621783 5.350464 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): 1.1139462 0.9113579 0.6043639 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 431.6599919094 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000244 0.000002 0.000018 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) = 0.278771478581E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-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=9.41D-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=4.26D-04 Max=4.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.90D-05 Max=9.56D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.83D-05 Max=2.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.45D-06 Max=2.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.13D-07 Max=5.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.28D-07 Max=1.38D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.39D-08 Max=4.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.78D-09 Max=6.01D-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 0.004215635 0.000009087 -0.002900869 2 1 -0.000806436 -0.000006295 -0.000416575 3 1 0.000459074 0.000008818 0.000948785 4 6 0.012239736 -0.001098452 -0.007402189 5 1 0.001256693 -0.000065569 -0.000625930 6 6 0.001615448 -0.000866180 -0.000807016 7 1 -0.000267955 0.000042561 0.000084276 8 6 0.012083387 0.001132838 -0.007303369 9 1 0.001252655 0.000070212 -0.000623754 10 6 0.001554209 0.000869829 -0.000766189 11 1 -0.000273838 -0.000042625 0.000088550 12 6 -0.004275805 -0.000225411 0.002686681 13 6 0.000976184 0.000046038 0.001574535 14 6 0.000968575 -0.000034104 0.001570624 15 6 -0.004330740 0.000210124 0.002682939 16 6 -0.014792271 0.000516507 0.006463600 17 6 -0.014682587 -0.000595323 0.006410341 18 1 0.000356792 0.000001513 0.000064197 19 1 0.000356394 0.000000578 0.000063268 20 1 -0.000454828 -0.000023103 0.000241019 21 1 -0.000452946 0.000022080 0.000240811 22 8 0.001506769 0.000784313 -0.001139058 23 8 0.001495857 -0.000757436 -0.001134677 ------------------------------------------------------------------- Cartesian Forces: Max 0.014792271 RMS 0.003866956 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000417( 1) 3 H 1 0.000189( 2) 2 -0.002179( 23) 4 C 1 -0.001774( 3) 2 -0.002458( 24) 3 0.000028( 44) 0 5 H 4 0.000070( 4) 1 -0.000765( 25) 2 -0.002321( 45) 0 6 C 4 -0.000034( 5) 1 0.000889( 26) 2 -0.001140( 46) 0 7 H 6 0.000003( 6) 4 0.000048( 27) 1 0.000468( 47) 0 8 C 1 0.005616( 7) 4 0.016918( 28) 6 0.005300( 48) 0 9 H 8 0.000064( 8) 1 -0.000748( 29) 4 0.002316( 49) 0 10 C 8 -0.000055( 9) 1 0.000952( 30) 4 -0.003963( 50) 0 11 H 10 0.000002( 10) 8 0.000045( 31) 1 -0.000480( 51) 0 12 C 8 0.034760( 11) 1 0.055756( 32) 4 0.053779( 52) 0 13 C 12 0.008620( 12) 8 -0.001272( 33) 1 -0.034833( 53) 0 14 C 13 -0.000990( 13) 12 0.011990( 34) 8 -0.128723( 54) 0 15 C 14 -0.006510( 14) 13 -0.010674( 35) 12 -0.166572( 55) 0 16 C 15 -0.004638( 15) 14 -0.017564( 36) 13 -0.119239( 56) 0 17 C 16 -0.000498( 16) 15 -0.007332( 37) 14 -0.036853( 57) 0 18 H 13 0.000118( 17) 12 0.000162( 38) 8 -0.000626( 58) 0 19 H 14 0.000117( 18) 13 -0.000158( 39) 12 -0.000577( 59) 0 20 H 16 0.000098( 19) 15 -0.000353( 40) 14 0.000895( 60) 0 21 H 17 0.000097( 20) 16 -0.000058( 41) 15 0.000900( 61) 0 22 O 15 -0.000784( 21) 14 0.001695( 42) 13 -0.003437( 62) 0 23 O 12 -0.000766( 22) 8 -0.004057( 43) 1 -0.001415( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.166571542 RMS 0.033214836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001111 at pt 34 Maximum DWI gradient std dev = 0.004256634 at pt 71 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31058 NET REACTION COORDINATE UP TO THIS POINT = 2.17371 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.692918 0.005003 -0.624806 2 1 0 1.574253 0.004178 0.464854 3 1 0 2.794700 0.006207 -0.798073 4 6 0 1.089473 -1.173408 -1.365305 5 1 0 1.199357 -2.184910 -1.017542 6 6 0 0.526773 -0.728301 -2.521849 7 1 0 0.098213 -1.315164 -3.314209 8 6 0 1.086936 1.183200 -1.363482 9 1 0 1.193763 2.194269 -1.013594 10 6 0 0.525214 0.738745 -2.520701 11 1 0 0.095445 1.325936 -3.312166 12 6 0 -0.595224 1.461456 1.003826 13 6 0 -0.272386 0.663709 2.233373 14 6 0 -0.268372 -0.670033 2.232258 15 6 0 -0.586857 -1.467507 1.001477 16 6 0 -1.045619 -0.674833 -0.177579 17 6 0 -1.049537 0.668294 -0.176429 18 1 0 -0.056026 1.260741 3.123135 19 1 0 -0.048375 -1.267262 3.120994 20 1 0 -1.463194 -1.264973 -0.998264 21 1 0 -1.469570 1.257383 -0.996582 22 8 0 -0.530033 -2.677238 1.002168 23 8 0 -0.544626 2.671458 1.006543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096103 0.000000 3 H 1.115323 1.756269 0.000000 4 C 1.516949 2.229619 2.149661 0.000000 5 H 2.278939 2.670234 2.719243 1.075245 0.000000 6 C 2.344440 3.248713 2.941836 1.361010 2.199323 7 H 3.393938 4.266225 3.917653 2.191100 2.691404 8 C 1.516907 2.229437 2.149758 2.356610 3.387696 9 H 2.278859 2.669659 2.719755 3.387598 4.379185 10 C 2.344425 3.248633 2.941875 2.304269 3.355848 11 H 3.393920 4.266123 3.917694 3.320404 4.337046 12 C 3.163746 2.668479 4.105627 3.923454 4.538990 13 C 3.530652 2.640590 4.362223 4.263817 4.566082 14 C 3.530602 2.640747 4.361492 3.878091 3.874310 15 C 3.163931 2.669123 4.104283 2.915173 2.789564 16 C 2.856882 2.781637 3.949288 2.493569 2.832982 17 C 2.856932 2.781469 3.950058 3.062786 3.729044 18 H 4.322354 3.362025 5.007631 5.232909 5.531157 19 H 4.322242 3.362225 5.006384 4.629296 4.418867 20 H 3.422478 3.602436 4.448105 2.580545 2.817061 21 H 3.421697 3.601552 4.448466 3.548718 4.355800 22 O 3.844863 3.450611 4.636334 3.238708 2.704145 23 O 3.844202 3.449270 4.638028 4.804054 5.542807 6 7 8 9 10 6 C 0.000000 7 H 1.075131 0.000000 8 C 2.304221 3.320351 0.000000 9 H 3.355760 4.336955 1.075218 0.000000 10 C 1.467047 2.242884 1.360966 2.199291 0.000000 11 H 2.242885 2.641103 2.191072 2.691420 1.075133 12 C 4.299337 5.180338 2.917402 2.794185 3.768287 13 C 5.018813 5.901606 3.880077 3.877500 4.821102 14 C 4.820496 5.595880 4.266226 4.569204 5.020464 15 C 3.768345 4.372377 3.926941 4.543096 4.302324 16 C 2.823274 3.399533 3.066993 3.734367 3.155303 17 C 3.152178 3.885499 2.497747 2.839338 2.824963 18 H 6.013467 6.935306 4.630563 4.421083 5.697649 19 H 5.697627 6.437051 5.234904 5.533527 6.015130 20 H 2.563064 2.793584 3.553885 4.361882 3.207252 21 H 3.202306 3.800965 2.583765 2.823365 2.563413 22 O 4.163398 4.569578 4.807689 5.546742 5.019272 23 O 5.015557 5.913992 3.239433 2.707519 4.161898 11 12 13 14 15 11 H 0.000000 12 C 4.373006 0.000000 13 C 5.597040 1.500803 0.000000 14 C 5.903973 2.481758 1.333749 0.000000 15 C 5.184243 2.928975 2.481640 1.500739 0.000000 16 C 3.889825 2.482399 2.863961 2.532084 1.492973 17 C 3.402400 1.492819 2.532021 2.864108 2.482575 18 H 6.437414 2.196017 1.093130 2.136970 3.496648 19 H 6.937644 3.496762 2.136984 1.093129 2.195999 20 H 3.807402 3.492156 3.947318 3.495401 2.192704 21 H 2.795693 2.192661 3.495470 3.947559 3.492341 22 O 5.918623 4.139207 3.569898 2.368641 1.211065 23 O 4.568520 1.211063 2.368604 3.569911 4.139184 16 17 18 19 20 16 C 0.000000 17 C 1.343133 0.000000 18 H 3.952272 3.496452 0.000000 19 H 3.496577 3.952429 2.528015 0.000000 20 H 1.093690 2.141039 5.034410 4.355457 0.000000 21 H 2.141019 1.093666 4.355478 5.034686 2.522365 22 O 2.380600 3.584907 4.497872 2.590261 2.620498 23 O 3.584802 2.380551 2.590138 4.497853 4.512041 21 22 23 21 H 0.000000 22 O 4.512092 0.000000 23 O 2.620619 5.348718 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): 1.1104071 0.9053322 0.6028538 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 431.1032325275 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000270 0.000001 0.000003 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) = 0.250352525074E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-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=9.42D-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=8.68D-05 Max=9.54D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.78D-05 Max=2.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.34D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.82D-07 Max=5.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.20D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 9 RMS=2.08D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.29D-09 Max=5.60D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004503409 0.000009577 -0.002895710 2 1 -0.000672962 -0.000005186 -0.000424026 3 1 0.000437107 0.000007054 0.000823769 4 6 0.010833083 -0.000731582 -0.006545902 5 1 0.001200369 -0.000049667 -0.000623635 6 6 0.001582287 -0.000584251 -0.000898434 7 1 -0.000212905 0.000030038 0.000072716 8 6 0.010707471 0.000764265 -0.006466562 9 1 0.001194828 0.000053863 -0.000620543 10 6 0.001524996 0.000589354 -0.000862052 11 1 -0.000219397 -0.000030152 0.000077058 12 6 -0.004316378 -0.000248693 0.002586276 13 6 0.000851769 0.000040518 0.001506935 14 6 0.000840447 -0.000029188 0.001503862 15 6 -0.004364291 0.000231446 0.002584503 16 6 -0.013271959 0.000336216 0.005809248 17 6 -0.013191167 -0.000409556 0.005773539 18 1 0.000382037 0.000004415 0.000042345 19 1 0.000380946 -0.000002085 0.000041640 20 1 -0.000548798 -0.000016650 0.000273690 21 1 -0.000546988 0.000014671 0.000273721 22 8 0.001457183 0.000855787 -0.001018548 23 8 0.001448914 -0.000830193 -0.001013891 ------------------------------------------------------------------- Cartesian Forces: Max 0.013271959 RMS 0.003493635 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000424( 1) 3 H 1 0.000201( 2) 2 -0.001914( 23) 4 C 1 -0.001910( 3) 2 -0.002134( 24) 3 0.000026( 44) 0 5 H 4 0.000048( 4) 1 -0.000702( 25) 2 -0.002245( 45) 0 6 C 4 0.000138( 5) 1 0.000278( 26) 2 -0.000758( 46) 0 7 H 6 0.000000( 6) 4 0.000025( 27) 1 0.000375( 47) 0 8 C 1 0.004895( 7) 4 0.013925( 28) 6 0.004901( 48) 0 9 H 8 0.000042( 8) 1 -0.000685( 29) 4 0.002237( 49) 0 10 C 8 0.000119( 9) 1 0.000343( 30) 4 -0.003959( 50) 0 11 H 10 0.000000( 10) 8 0.000022( 31) 1 -0.000387( 51) 0 12 C 8 0.032278( 11) 1 0.052184( 32) 4 0.049391( 52) 0 13 C 12 0.007917( 12) 8 -0.000369( 33) 1 -0.032047( 53) 0 14 C 13 -0.001081( 13) 12 0.011035( 34) 8 -0.118590( 54) 0 15 C 14 -0.006086( 14) 13 -0.009931( 35) 12 -0.152513( 55) 0 16 C 15 -0.004222( 15) 14 -0.015987( 36) 13 -0.108460( 56) 0 17 C 16 -0.000326( 16) 15 -0.006694( 37) 14 -0.033457( 57) 0 18 H 13 0.000107( 17) 12 0.000140( 38) 8 -0.000681( 58) 0 19 H 14 0.000106( 18) 13 -0.000135( 39) 12 -0.000627( 59) 0 20 H 16 0.000124( 19) 15 -0.000386( 40) 14 0.001074( 60) 0 21 H 17 0.000122( 20) 16 -0.000105( 41) 15 0.001068( 61) 0 22 O 15 -0.000853( 21) 14 0.001448( 42) 13 -0.003288( 62) 0 23 O 12 -0.000836( 22) 8 -0.003765( 43) 1 -0.001485( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.152512753 RMS 0.030444825 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 = 0.000000445 at pt 34 Maximum DWI gradient std dev = 0.003825827 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31060 NET REACTION COORDINATE UP TO THIS POINT = 2.48431 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.700379 0.005019 -0.629628 2 1 0 1.562238 0.004087 0.458012 3 1 0 2.804524 0.006333 -0.783485 4 6 0 1.106337 -1.174403 -1.375537 5 1 0 1.222031 -2.185676 -1.029495 6 6 0 0.529356 -0.729170 -2.523336 7 1 0 0.094378 -1.314761 -3.313062 8 6 0 1.103613 1.184248 -1.373597 9 1 0 1.216327 2.195123 -1.025482 10 6 0 0.527706 0.739623 -2.522131 11 1 0 0.091477 1.325531 -3.310935 12 6 0 -0.602267 1.461001 1.007995 13 6 0 -0.271095 0.663760 2.235792 14 6 0 -0.267102 -0.670067 2.234673 15 6 0 -0.593973 -1.467079 1.005643 16 6 0 -1.066420 -0.674154 -0.168461 17 6 0 -1.070223 0.667498 -0.167359 18 1 0 -0.048353 1.260905 3.123903 19 1 0 -0.040730 -1.267379 3.121752 20 1 0 -1.474443 -1.265458 -0.993049 21 1 0 -1.480795 1.257824 -0.991360 22 8 0 -0.528283 -2.676180 1.000993 23 8 0 -0.542886 2.670431 1.005374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096377 0.000000 3 H 1.114814 1.756301 0.000000 4 C 1.516674 2.226787 2.151395 0.000000 5 H 2.277686 2.668984 2.714721 1.075083 0.000000 6 C 2.344453 3.239281 2.957099 1.359626 2.198356 7 H 3.394389 4.256168 3.935599 2.190381 2.691612 8 C 1.516641 2.226636 2.151468 2.358653 3.389516 9 H 2.277622 2.668529 2.715094 3.389446 4.380805 10 C 2.344435 3.239217 2.957112 2.304993 3.356699 11 H 3.394367 4.256091 3.935596 3.320449 4.337246 12 C 3.178658 2.666488 4.114812 3.942829 4.558254 13 C 3.539955 2.637571 4.359779 4.279937 4.583755 14 C 3.539907 2.637706 4.359092 3.895421 3.894789 15 C 3.178873 2.667110 4.113600 2.940532 2.820645 16 C 2.886022 2.786094 3.978130 2.535381 2.874559 17 C 2.885967 2.785867 3.978745 3.096725 3.760094 18 H 4.327160 3.358657 4.998054 5.244902 5.544684 19 H 4.327043 3.358815 4.996867 4.642198 4.435164 20 H 3.438848 3.597047 4.468884 2.610558 2.849403 21 H 3.438057 3.596190 4.469161 3.571634 4.377718 22 O 3.848985 3.442229 4.635498 3.251955 2.725266 23 O 3.848362 3.441009 4.637088 4.813670 5.553143 6 7 8 9 10 6 C 0.000000 7 H 1.075077 0.000000 8 C 2.304960 3.320411 0.000000 9 H 3.356633 4.337174 1.075061 0.000000 10 C 1.468795 2.243622 1.359593 2.198326 0.000000 11 H 2.243624 2.640295 2.190356 2.691611 1.075079 12 C 4.306706 5.182827 2.942550 2.825110 3.776111 13 C 5.022975 5.902364 3.897232 3.897872 4.825109 14 C 4.824571 5.596755 4.282167 4.586773 5.024553 15 C 3.776251 4.375870 3.946152 4.562278 4.309628 16 C 2.845165 3.412675 3.100815 3.765391 3.174865 17 C 3.171744 3.896292 2.539213 2.880681 2.846670 18 H 6.015435 6.934620 4.643319 4.437294 5.699236 19 H 5.699270 6.436406 5.246728 5.546950 6.017025 20 H 2.577710 2.801087 3.576625 4.383710 3.219789 21 H 3.214934 3.806528 2.613558 2.855549 2.577958 22 O 4.162973 4.566425 4.817123 5.556965 5.019485 23 O 5.015853 5.910732 3.252569 2.728576 4.161428 11 12 13 14 15 11 H 0.000000 12 C 4.376390 0.000000 13 C 5.597820 1.500918 0.000000 14 C 5.904639 2.481637 1.333833 0.000000 15 C 5.186653 2.928093 2.481531 1.500863 0.000000 16 C 3.900592 2.481606 2.864086 2.532583 1.493471 17 C 3.415352 1.493348 2.532540 2.864235 2.481767 18 H 6.436682 2.196344 1.093132 2.137109 3.496660 19 H 6.936867 3.496762 2.137122 1.093131 2.196332 20 H 3.812863 3.492628 3.949094 3.497193 2.193319 21 H 2.803043 2.193289 3.497256 3.949317 3.492789 22 O 5.915279 4.137849 3.570165 2.369531 1.210893 23 O 4.565271 1.210890 2.369499 3.570176 4.137826 16 17 18 19 20 16 C 0.000000 17 C 1.341657 0.000000 18 H 3.952287 3.496964 0.000000 19 H 3.497063 3.952449 2.528297 0.000000 20 H 1.093650 2.140438 5.036422 4.357422 0.000000 21 H 2.140422 1.093633 4.357442 5.036678 2.523291 22 O 2.380194 3.583145 4.498636 2.592306 2.619458 23 O 3.583047 2.380153 2.592198 4.498618 4.511399 21 22 23 21 H 0.000000 22 O 4.511445 0.000000 23 O 2.619558 5.346633 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): 1.1069262 0.8991458 0.6013192 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 430.5372606002 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000290 0.000001 -0.000015 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) = 0.224688763852E-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=9.43D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.34D-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=8.50D-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=3.26D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.61D-07 Max=5.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.14D-07 Max=1.19D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=3.73D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.86D-09 Max=5.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004605864 0.000009752 -0.002846987 2 1 -0.000534548 -0.000004113 -0.000419137 3 1 0.000409344 0.000005503 0.000683156 4 6 0.009511574 -0.000468792 -0.005758639 5 1 0.001108801 -0.000034390 -0.000596379 6 6 0.001530951 -0.000394316 -0.000920066 7 1 -0.000167278 0.000020837 0.000063181 8 6 0.009411649 0.000499525 -0.005695701 9 1 0.001102651 0.000038218 -0.000592855 10 6 0.001478590 0.000400231 -0.000888136 11 1 -0.000173971 -0.000021024 0.000067446 12 6 -0.004175406 -0.000264015 0.002429340 13 6 0.000709315 0.000033924 0.001402447 14 6 0.000695083 -0.000023613 0.001400271 15 6 -0.004215454 0.000246058 0.002428455 16 6 -0.011803505 0.000217054 0.005198362 17 6 -0.011746229 -0.000284135 0.005175660 18 1 0.000385195 0.000005656 0.000022346 19 1 0.000383458 -0.000003264 0.000021888 20 1 -0.000598433 -0.000012772 0.000289527 21 1 -0.000597071 0.000010160 0.000289817 22 8 0.001342452 0.000914197 -0.000879278 23 8 0.001336968 -0.000890682 -0.000874716 ------------------------------------------------------------------- Cartesian Forces: Max 0.011803505 RMS 0.003131098 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000419( 1) 3 H 1 0.000212( 2) 2 -0.001613( 23) 4 C 1 -0.001922( 3) 2 -0.001770( 24) 3 0.000023( 44) 0 5 H 4 0.000028( 4) 1 -0.000627( 25) 2 -0.002096( 45) 0 6 C 4 0.000226( 5) 1 -0.000128( 26) 2 -0.000394( 46) 0 7 H 6 -0.000003( 6) 4 0.000008( 27) 1 0.000298( 47) 0 8 C 1 0.004272( 7) 4 0.011511( 28) 6 0.004448( 48) 0 9 H 8 0.000022( 8) 1 -0.000611( 29) 4 0.002085( 49) 0 10 C 8 0.000209( 9) 1 -0.000065( 30) 4 -0.003885( 50) 0 11 H 10 -0.000003( 10) 8 0.000005( 31) 1 -0.000310( 51) 0 12 C 8 0.029634( 11) 1 0.048358( 32) 4 0.044759( 52) 0 13 C 12 0.007180( 12) 8 0.000555( 33) 1 -0.029224( 53) 0 14 C 13 -0.001155( 13) 12 0.010036( 34) 8 -0.108074( 54) 0 15 C 14 -0.005681( 14) 13 -0.009208( 35) 12 -0.138096( 55) 0 16 C 15 -0.003843( 15) 14 -0.014531( 36) 13 -0.097667( 56) 0 17 C 16 -0.000212( 16) 15 -0.006110( 37) 14 -0.030079( 57) 0 18 H 13 0.000092( 17) 12 0.000116( 38) 8 -0.000696( 58) 0 19 H 14 0.000091( 18) 13 -0.000112( 39) 12 -0.000638( 59) 0 20 H 16 0.000139( 19) 15 -0.000401( 40) 14 0.001167( 60) 0 21 H 17 0.000137( 20) 16 -0.000132( 41) 15 0.001155( 61) 0 22 O 15 -0.000910( 21) 14 0.001194( 42) 13 -0.003005( 62) 0 23 O 12 -0.000895( 22) 8 -0.003354( 43) 1 -0.001456( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.138096142 RMS 0.027613248 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 = 0.000000066 at pt 33 Maximum DWI gradient std dev = 0.003608126 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31061 NET REACTION COORDINATE UP TO THIS POINT = 2.79492 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.708774 0.005037 -0.634899 2 1 0 1.551781 0.004006 0.450505 3 1 0 2.814754 0.006442 -0.770276 4 6 0 1.122829 -1.175112 -1.385553 5 1 0 1.245149 -2.186318 -1.042031 6 6 0 0.532123 -0.729832 -2.525011 7 1 0 0.090999 -1.314472 -3.311965 8 6 0 1.119940 1.185011 -1.383509 9 1 0 1.239314 2.195852 -1.037941 10 6 0 0.530381 0.740297 -2.523751 11 1 0 0.087950 1.325240 -3.309748 12 6 0 -0.609744 1.460459 1.012320 13 6 0 -0.269919 0.663802 2.238277 14 6 0 -0.265955 -0.670091 2.237155 15 6 0 -0.601518 -1.466569 1.009966 16 6 0 -1.087016 -0.673623 -0.159371 17 6 0 -1.090730 0.666848 -0.158304 18 1 0 -0.039937 1.261128 3.124416 19 1 0 -0.032357 -1.267549 3.122257 20 1 0 -1.487677 -1.265831 -0.986879 21 1 0 -1.494013 1.258137 -0.985179 22 8 0 -0.526523 -2.674942 0.999879 23 8 0 -0.541132 2.669222 1.004267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096699 0.000000 3 H 1.114235 1.756534 0.000000 4 C 1.516431 2.223832 2.153427 0.000000 5 H 2.276564 2.668185 2.710297 1.074945 0.000000 6 C 2.344582 3.229848 2.971801 1.358518 2.197495 7 H 3.394846 4.245992 3.952700 2.189785 2.691612 8 C 1.516404 2.223705 2.153480 2.360125 3.390891 9 H 2.276512 2.667826 2.710567 3.390841 4.382176 10 C 2.344565 3.229796 2.971798 2.305489 3.357300 11 H 3.394824 4.245935 3.952671 3.320431 4.337360 12 C 3.194857 2.666286 4.125410 3.962050 4.578206 13 C 3.550259 2.636295 4.358753 4.295753 4.602069 14 C 3.550218 2.636416 4.358108 3.912516 3.916049 15 C 3.195099 2.666887 4.124311 2.965946 2.852878 16 C 2.916016 2.791842 4.007431 2.576515 2.916561 17 C 2.915881 2.791571 4.007924 3.130303 3.791815 18 H 4.332229 3.356147 4.989201 5.256150 5.558382 19 H 4.332116 3.356279 4.988077 4.654390 4.451680 20 H 3.457788 3.594004 4.491828 2.642331 2.884212 21 H 3.456994 3.593173 4.492038 3.595673 4.401195 22 O 3.853744 3.434811 4.635451 3.264987 2.747175 23 O 3.853158 3.433702 4.636957 4.822749 5.563668 6 7 8 9 10 6 C 0.000000 7 H 1.075030 0.000000 8 C 2.305467 3.320402 0.000000 9 H 3.357250 4.337301 1.074927 0.000000 10 C 1.470131 2.244195 1.358493 2.197467 0.000000 11 H 2.244198 2.639714 2.189763 2.691600 1.075032 12 C 4.314388 5.185626 2.967774 2.857165 3.784484 13 C 5.027365 5.903305 3.914167 3.919001 4.829415 14 C 4.828946 5.597801 4.297827 4.604967 5.028874 15 C 3.784704 4.379703 3.965226 4.582130 4.317246 16 C 2.867232 3.425967 3.134276 3.797049 3.194594 17 C 3.191499 3.907389 2.580055 2.922451 2.868577 18 H 6.017242 6.933820 4.655374 4.453697 5.700730 19 H 5.700826 6.435575 5.257829 5.560534 6.018765 20 H 2.594752 2.810802 3.600501 4.407079 3.234051 21 H 3.229293 3.813727 2.645140 2.890185 2.594906 22 O 4.162815 4.563355 4.826035 5.567363 5.019649 23 O 5.016099 5.907560 3.265504 2.750396 4.161226 11 12 13 14 15 11 H 0.000000 12 C 4.380107 0.000000 13 C 5.598764 1.501037 0.000000 14 C 5.905483 2.481462 1.333900 0.000000 15 C 5.189364 2.927040 2.481368 1.500990 0.000000 16 C 3.911633 2.480918 2.864450 2.533277 1.493928 17 C 3.428464 1.493829 2.533247 2.864591 2.481058 18 H 6.435755 2.196671 1.093130 2.137270 3.496656 19 H 6.935973 3.496746 2.137282 1.093128 2.196662 20 H 3.819944 3.492881 3.950703 3.498844 2.193847 21 H 2.812603 2.193825 3.498901 3.950902 3.493018 22 O 5.912015 4.136256 3.570250 2.370269 1.210740 23 O 4.562100 1.210736 2.370242 3.570259 4.136236 16 17 18 19 20 16 C 0.000000 17 C 1.340476 0.000000 18 H 3.952581 3.497654 0.000000 19 H 3.497733 3.952736 2.528689 0.000000 20 H 1.093622 2.139942 5.038276 4.359238 0.000000 21 H 2.139930 1.093610 4.359257 5.038508 2.523977 22 O 2.379767 3.581519 4.499230 2.594117 2.618514 23 O 3.581432 2.379733 2.594024 4.499211 4.510572 21 22 23 21 H 0.000000 22 O 4.510610 0.000000 23 O 2.618595 5.344186 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): 1.1035183 0.8928309 0.5997619 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 429.9653530098 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000304 0.000001 -0.000033 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) = 0.201703117643E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-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=9.43D-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=4.13D-04 Max=4.01D-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=2.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.47D-07 Max=4.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-07 Max=1.08D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.67D-08 Max=3.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.45D-09 Max=5.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004565851 0.000009721 -0.002770013 2 1 -0.000402261 -0.000003166 -0.000404015 3 1 0.000380215 0.000004258 0.000541547 4 6 0.008303633 -0.000293049 -0.005046134 5 1 0.000999305 -0.000021522 -0.000553323 6 6 0.001465494 -0.000267652 -0.000896620 7 1 -0.000130684 0.000014609 0.000055488 8 6 0.008224375 0.000321602 -0.004996447 9 1 0.000993142 0.000025034 -0.000549714 10 6 0.001418684 0.000273862 -0.000868900 11 1 -0.000137204 -0.000014861 0.000059548 12 6 -0.003902658 -0.000271117 0.002235379 13 6 0.000566126 0.000027101 0.001278284 14 6 0.000550053 -0.000018124 0.001277013 15 6 -0.003934921 0.000253465 0.002234821 16 6 -0.010429844 0.000137339 0.004638781 17 6 -0.010390916 -0.000197725 0.004625277 18 1 0.000368031 0.000005670 0.000006402 19 1 0.000365778 -0.000003382 0.000006198 20 1 -0.000616174 -0.000010744 0.000293905 21 1 -0.000615405 0.000007770 0.000294410 22 8 0.001181141 0.000949056 -0.000733040 23 8 0.001178239 -0.000928146 -0.000728848 ------------------------------------------------------------------- Cartesian Forces: Max 0.010429844 RMS 0.002787820 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000404( 1) 3 H 1 0.000222( 2) 2 -0.001310( 23) 4 C 1 -0.001850( 3) 2 -0.001403( 24) 3 0.000020( 44) 0 5 H 4 0.000012( 4) 1 -0.000549( 25) 2 -0.001905( 45) 0 6 C 4 0.000259( 5) 1 -0.000391( 26) 2 -0.000064( 46) 0 7 H 6 -0.000006( 6) 4 -0.000003( 27) 1 0.000236( 47) 0 8 C 1 0.003737( 7) 4 0.009580( 28) 6 0.003970( 48) 0 9 H 8 0.000007( 8) 1 -0.000533( 29) 4 0.001895( 49) 0 10 C 8 0.000245( 9) 1 -0.000331( 30) 4 -0.003755( 50) 0 11 H 10 -0.000006( 10) 8 -0.000006( 31) 1 -0.000248( 51) 0 12 C 8 0.026973( 11) 1 0.044478( 32) 4 0.040143( 52) 0 13 C 12 0.006456( 12) 8 0.001446( 33) 1 -0.026484( 53) 0 14 C 13 -0.001200( 13) 12 0.009067( 34) 8 -0.097696( 54) 0 15 C 14 -0.005290( 14) 13 -0.008498( 35) 12 -0.123998( 55) 0 16 C 15 -0.003501( 15) 14 -0.013203( 36) 13 -0.087296( 56) 0 17 C 16 -0.000135( 16) 15 -0.005580( 37) 14 -0.026845( 57) 0 18 H 13 0.000075( 17) 12 0.000094( 38) 8 -0.000671( 58) 0 19 H 14 0.000075( 18) 13 -0.000090( 39) 12 -0.000614( 59) 0 20 H 16 0.000145( 19) 15 -0.000404( 40) 14 0.001200( 60) 0 21 H 17 0.000142( 20) 16 -0.000144( 41) 15 0.001186( 61) 0 22 O 15 -0.000945( 21) 14 0.000950( 42) 13 -0.002629( 62) 0 23 O 12 -0.000931( 22) 8 -0.002872( 43) 1 -0.001345( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.123997576 RMS 0.024848801 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 = 0.000000152 at pt 15 Maximum DWI gradient std dev = 0.003502236 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31062 NET REACTION COORDINATE UP TO THIS POINT = 3.10554 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.718035 0.005057 -0.640641 2 1 0 1.543126 0.003938 0.442383 3 1 0 2.825371 0.006538 -0.758782 4 6 0 1.138987 -1.175612 -1.395391 5 1 0 1.268379 -2.186845 -1.054927 6 6 0 0.535078 -0.730344 -2.526831 7 1 0 0.088008 -1.314265 -3.310899 8 6 0 1.135951 1.185567 -1.393256 9 1 0 1.262400 2.196467 -1.050751 10 6 0 0.533245 0.740821 -2.525517 11 1 0 0.084800 1.325030 -3.308589 12 6 0 -0.617492 1.459832 1.016754 13 6 0 -0.268886 0.663834 2.240801 14 6 0 -0.264956 -0.670105 2.239678 15 6 0 -0.609326 -1.465976 1.014398 16 6 0 -1.107431 -0.673201 -0.150270 17 6 0 -1.111077 0.666307 -0.149225 18 1 0 -0.031096 1.261394 3.124711 19 1 0 -0.023576 -1.267760 3.122549 20 1 0 -1.502682 -1.266135 -0.979832 21 1 0 -1.509014 1.258368 -0.978116 22 8 0 -0.524820 -2.673524 0.998854 23 8 0 -0.539431 2.667834 1.003248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097059 0.000000 3 H 1.113621 1.756974 0.000000 4 C 1.516219 2.220829 2.155606 0.000000 5 H 2.275578 2.667761 2.706077 1.074826 0.000000 6 C 2.344763 3.220491 2.985705 1.357617 2.196731 7 H 3.395272 4.235818 3.968750 2.189281 2.691483 8 C 1.516197 2.220723 2.155645 2.361181 3.391926 9 H 2.275537 2.667478 2.706272 3.391890 4.383318 10 C 2.344746 3.220449 2.985694 2.305824 3.357721 11 H 3.395251 4.235775 3.968711 3.320368 4.337409 12 C 3.212167 2.667920 4.137378 3.981109 4.598546 13 C 3.561538 2.636884 4.359353 4.311330 4.620755 14 C 3.561508 2.636998 4.358753 3.929418 3.937771 15 C 3.212430 2.668501 4.136376 2.991320 2.885747 16 C 2.946821 2.799144 4.037234 2.617086 2.958715 17 C 2.946628 2.798844 4.037633 3.163603 3.823949 18 H 4.337709 3.354735 4.981524 5.266822 5.572105 19 H 4.337611 3.354855 4.980467 4.666029 4.468240 20 H 3.479080 3.593428 4.516703 2.675687 2.920980 21 H 3.478293 3.592627 4.516865 3.620813 4.425980 22 O 3.859163 3.428536 4.636355 3.277866 2.769555 23 O 3.858615 3.427529 4.637794 4.831421 5.574241 6 7 8 9 10 6 C 0.000000 7 H 1.074988 0.000000 8 C 2.305809 3.320346 0.000000 9 H 3.357683 4.337362 1.074811 0.000000 10 C 1.471167 2.244647 1.357597 2.196704 0.000000 11 H 2.244651 2.639297 2.189262 2.691464 1.074990 12 C 4.322301 5.188634 2.992980 2.889845 3.793265 13 C 5.031939 5.904373 3.930921 3.940573 4.833957 14 C 4.833559 5.598967 4.313266 4.623524 5.033381 15 C 3.793563 4.383775 3.984152 4.602357 4.325093 16 C 2.889489 3.439420 3.167458 3.829094 3.214511 17 C 3.211460 3.918757 2.620378 2.964378 2.890695 18 H 6.018928 6.932913 4.666880 4.470120 5.702154 19 H 5.702315 6.434583 5.268377 5.574139 6.020390 20 H 2.613952 2.822496 3.625485 4.431740 3.249926 21 H 3.245274 3.822407 2.678335 2.926780 2.614025 22 O 4.162906 4.560385 4.834555 5.577799 5.019805 23 O 5.016337 5.904460 3.278300 2.772669 4.161273 11 12 13 14 15 11 H 0.000000 12 C 4.384060 0.000000 13 C 5.599822 1.501143 0.000000 14 C 5.906450 2.481221 1.333945 0.000000 15 C 5.192277 2.925821 2.481140 1.501103 0.000000 16 C 3.922922 2.480285 2.864968 2.534093 1.494341 17 C 3.441747 1.494261 2.534071 2.865096 2.480404 18 H 6.434658 2.196980 1.093124 2.137443 3.496615 19 H 6.934972 3.496693 2.137454 1.093122 2.196973 20 H 3.828491 3.492967 3.952153 3.500352 2.194306 21 H 2.824144 2.194289 3.500402 3.952326 3.493079 22 O 5.908818 4.134433 3.570139 2.370835 1.210601 23 O 4.559026 1.210596 2.370812 3.570144 4.134416 16 17 18 19 20 16 C 0.000000 17 C 1.339513 0.000000 18 H 3.953057 3.498449 0.000000 19 H 3.498512 3.953198 2.529166 0.000000 20 H 1.093603 2.139531 5.039965 4.360881 0.000000 21 H 2.139522 1.093595 4.360899 5.040168 2.524511 22 O 2.379330 3.579979 4.499623 2.595669 2.617662 23 O 3.579908 2.379303 2.595589 4.499604 4.509608 21 22 23 21 H 0.000000 22 O 4.509636 0.000000 23 O 2.617725 5.341379 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): 1.1001880 0.8864102 0.5981799 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 429.3893534614 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000309 0.000001 -0.000050 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) = 0.181259295154E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-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=9.42D-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=4.10D-04 Max=4.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.22D-05 Max=9.61D-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=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.36D-07 Max=5.64D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-07 Max=9.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.59D-08 Max=3.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=4.80D-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 0.004422512 0.000009544 -0.002671164 2 1 -0.000282669 -0.000002381 -0.000380970 3 1 0.000352017 0.000003320 0.000408910 4 6 0.007215030 -0.000181453 -0.004406926 5 1 0.000883989 -0.000011555 -0.000501837 6 6 0.001388835 -0.000183244 -0.000846307 7 1 -0.000101810 0.000010680 0.000049296 8 6 0.007151997 0.000207660 -0.004367653 9 1 0.000878167 0.000014782 -0.000498364 10 6 0.001347864 0.000189371 -0.000822484 11 1 -0.000107861 -0.000010983 0.000053050 12 6 -0.003545501 -0.000269741 0.002020117 13 6 0.000432880 0.000020684 0.001147136 14 6 0.000416110 -0.000013216 0.001146769 15 6 -0.003570722 0.000253143 0.002019593 16 6 -0.009166109 0.000083262 0.004129977 17 6 -0.009140976 -0.000136832 0.004122694 18 1 0.000335197 0.000005013 -0.000004539 19 1 0.000332638 -0.000002948 -0.000004499 20 1 -0.000612219 -0.000009885 0.000290841 21 1 -0.000612030 0.000006753 0.000291499 22 8 0.000991703 0.000954617 -0.000589400 23 8 0.000990958 -0.000936592 -0.000585738 ------------------------------------------------------------------- Cartesian Forces: Max 0.009166109 RMS 0.002467556 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000381( 1) 3 H 1 0.000230( 2) 2 -0.001026( 23) 4 C 1 -0.001725( 3) 2 -0.001054( 24) 3 0.000017( 44) 0 5 H 4 0.000000( 4) 1 -0.000472( 25) 2 -0.001699( 45) 0 6 C 4 0.000261( 5) 1 -0.000553( 26) 2 0.000222( 46) 0 7 H 6 -0.000008( 6) 4 -0.000011( 27) 1 0.000187( 47) 0 8 C 1 0.003275( 7) 4 0.008022( 28) 6 0.003490( 48) 0 9 H 8 -0.000004( 8) 1 -0.000459( 29) 4 0.001688( 49) 0 10 C 8 0.000248( 9) 1 -0.000499( 30) 4 -0.003579( 50) 0 11 H 10 -0.000009( 10) 8 -0.000013( 31) 1 -0.000199( 51) 0 12 C 8 0.024376( 11) 1 0.040655( 32) 4 0.035695( 52) 0 13 C 12 0.005774( 12) 8 0.002261( 33) 1 -0.023888( 53) 0 14 C 13 -0.001208( 13) 12 0.008168( 34) 8 -0.087742( 54) 0 15 C 14 -0.004907( 14) 13 -0.007792( 35) 12 -0.110576( 55) 0 16 C 15 -0.003191( 15) 14 -0.011995( 36) 13 -0.077556( 56) 0 17 C 16 -0.000081( 16) 15 -0.005098( 37) 14 -0.023817( 57) 0 18 H 13 0.000060( 17) 12 0.000075( 38) 8 -0.000615( 58) 0 19 H 14 0.000060( 18) 13 -0.000071( 39) 12 -0.000563( 59) 0 20 H 16 0.000144( 19) 15 -0.000398( 40) 14 0.001192( 60) 0 21 H 17 0.000142( 20) 16 -0.000146( 41) 15 0.001178( 61) 0 22 O 15 -0.000950( 21) 14 0.000729( 42) 13 -0.002200( 62) 0 23 O 12 -0.000938( 22) 8 -0.002358( 43) 1 -0.001176( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.110576135 RMS 0.022218795 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 = 0.000000266 at pt 68 Maximum DWI gradient std dev = 0.003449098 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31063 NET REACTION COORDINATE UP TO THIS POINT = 3.41617 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.728106 0.005079 -0.646877 2 1 0 1.536449 0.003879 0.433706 3 1 0 2.836382 0.006624 -0.749241 4 6 0 1.154846 -1.175966 -1.405083 5 1 0 1.291482 -2.187271 -1.068011 6 6 0 0.538225 -0.730745 -2.528767 7 1 0 0.085340 -1.314114 -3.309849 8 6 0 1.151677 1.185980 -1.402865 9 1 0 1.285352 2.196981 -1.063743 10 6 0 0.536303 0.741237 -2.527401 11 1 0 0.081968 1.324874 -3.307444 12 6 0 -0.625360 1.459129 1.021252 13 6 0 -0.268013 0.663853 2.243347 14 6 0 -0.264123 -0.670109 2.242224 15 6 0 -0.617247 -1.465309 1.018894 16 6 0 -1.127686 -0.672861 -0.141121 17 6 0 -1.131284 0.665848 -0.140088 18 1 0 -0.022156 1.261693 3.124846 19 1 0 -0.014710 -1.268002 3.122686 20 1 0 -1.519316 -1.266402 -0.971947 21 1 0 -1.525656 1.258550 -0.970210 22 8 0 -0.523239 -2.671941 0.997939 23 8 0 -0.537851 2.666280 1.002339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097449 0.000000 3 H 1.112995 1.757611 0.000000 4 C 1.516037 2.217837 2.157825 0.000000 5 H 2.274729 2.667640 2.702130 1.074721 0.000000 6 C 2.344944 3.211288 2.998658 1.356874 2.196058 7 H 3.395640 4.225758 3.983629 2.188850 2.691286 8 C 1.516019 2.217748 2.157855 2.361949 3.392712 9 H 2.274696 2.667415 2.702272 3.392686 4.384258 10 C 2.344929 3.211253 2.998645 2.306049 3.358016 11 H 3.395621 4.225725 3.983589 3.320278 4.337412 12 C 3.230436 2.671401 4.150672 3.999995 4.619040 13 C 3.573775 2.639403 4.361743 4.326720 4.639614 14 C 3.573760 2.639518 4.361188 3.946164 3.959715 15 C 3.230714 2.671959 4.149752 3.016571 2.918844 16 C 2.978412 2.808206 4.067597 2.657192 3.000823 17 C 2.978181 2.807890 4.067926 3.196699 3.856310 18 H 4.343776 3.354636 4.975439 5.277099 5.585790 19 H 4.343702 3.354756 4.974456 4.677288 4.484766 20 H 3.502583 3.595439 4.543380 2.710523 2.959361 21 H 3.501814 3.594673 4.543515 3.647064 4.451912 22 O 3.865282 3.423549 4.638362 3.290657 2.792179 23 O 3.864772 3.422636 4.639746 4.839809 5.584779 6 7 8 9 10 6 C 0.000000 7 H 1.074948 0.000000 8 C 2.306038 3.320261 0.000000 9 H 3.357987 4.337374 1.074708 0.000000 10 C 1.471984 2.245008 1.356858 2.196033 0.000000 11 H 2.245012 2.638991 2.188833 2.691263 1.074951 12 C 4.330371 5.191764 3.018081 2.922747 3.802337 13 C 5.036665 5.905523 3.947530 3.962356 4.838693 14 C 4.838366 5.600213 4.328536 4.642251 5.038045 15 C 3.802709 4.387996 4.002916 4.622729 4.333097 16 C 2.911952 3.453039 3.200435 3.861344 3.234635 17 C 3.231644 3.930371 2.660273 3.006266 2.913038 18 H 6.020563 6.931929 4.678010 4.486493 5.703565 19 H 5.703797 6.433478 5.278550 5.587706 6.021971 20 H 2.635164 2.836016 3.651585 4.457534 3.267356 21 H 3.262821 3.832469 2.713037 2.964990 2.635172 22 O 4.163244 4.557532 4.842804 5.588196 5.020003 23 O 5.016614 5.901429 3.291017 2.795174 4.161569 11 12 13 14 15 11 H 0.000000 12 C 4.388160 0.000000 13 C 5.600957 1.501225 0.000000 14 C 5.907499 2.480911 1.333968 0.000000 15 C 5.195308 2.924449 2.480842 1.501191 0.000000 16 C 3.934439 2.479682 2.865576 2.534972 1.494709 17 C 3.455205 1.494645 2.534956 2.865687 2.479779 18 H 6.433443 2.197258 1.093114 2.137622 3.496527 19 H 6.933897 3.496593 2.137631 1.093113 2.197253 20 H 3.838407 3.492924 3.953449 3.501710 2.194708 21 H 2.837520 2.194695 3.501754 3.953597 3.493014 22 O 5.905686 4.132398 3.569833 2.371228 1.210471 23 O 4.556070 1.210467 2.371208 3.569836 4.132384 16 17 18 19 20 16 C 0.000000 17 C 1.338715 0.000000 18 H 3.953636 3.499285 0.000000 19 H 3.499334 3.953759 2.529707 0.000000 20 H 1.093589 2.139194 5.041475 4.362323 0.000000 21 H 2.139187 1.093584 4.362340 5.041649 2.524960 22 O 2.378893 3.578500 4.499811 2.596959 2.616900 23 O 3.578445 2.378871 2.596891 4.499791 4.508555 21 22 23 21 H 0.000000 22 O 4.508571 0.000000 23 O 2.616947 5.338243 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): 1.0969323 0.8799001 0.5965685 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 428.8101020553 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000307 0.000001 -0.000065 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) = 0.163188771789E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-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=9.41D-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=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.12D-05 Max=9.64D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.67D-05 Max=1.89D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.09D-06 Max=2.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.27D-07 Max=5.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.06D-07 Max=8.97D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.51D-08 Max=3.04D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.91D-09 Max=4.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004207514 0.000009250 -0.002552513 2 1 -0.000179047 -0.000001757 -0.000352207 3 1 0.000325609 0.000002639 0.000291193 4 6 0.006241877 -0.000112848 -0.003836592 5 1 0.000770615 -0.000004271 -0.000447262 6 6 0.001303281 -0.000126749 -0.000781983 7 1 -0.000079145 0.000008326 0.000044241 8 6 0.006191430 0.000136625 -0.003805364 9 1 0.000765305 0.000007228 -0.000444046 10 6 0.001268120 0.000132541 -0.000761720 11 1 -0.000084526 -0.000008660 0.000047615 12 6 -0.003145325 -0.000260182 0.001796494 13 6 0.000315203 0.000015090 0.001017353 14 6 0.000298810 -0.000009173 0.001017774 15 6 -0.003164548 0.000245110 0.001795950 16 6 -0.008014096 0.000046169 0.003668496 17 6 -0.007998974 -0.000093061 0.003665257 18 1 0.000292701 0.000004129 -0.000010595 19 1 0.000290051 -0.000002362 -0.000010355 20 1 -0.000593689 -0.000009618 0.000283005 21 1 -0.000593973 0.000006473 0.000283753 22 8 0.000790954 0.000929653 -0.000455787 23 8 0.000791854 -0.000914551 -0.000452707 ------------------------------------------------------------------- Cartesian Forces: Max 0.008014096 RMS 0.002171891 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000352( 1) 3 H 1 0.000236( 2) 2 -0.000772( 23) 4 C 1 -0.001572( 3) 2 -0.000737( 24) 3 0.000015( 44) 0 5 H 4 -0.000008( 4) 1 -0.000401( 25) 2 -0.001491( 45) 0 6 C 4 0.000244( 5) 1 -0.000645( 26) 2 0.000463( 46) 0 7 H 6 -0.000011( 6) 4 -0.000015( 27) 1 0.000149( 47) 0 8 C 1 0.002871( 7) 4 0.006748( 28) 6 0.003023( 48) 0 9 H 8 -0.000012( 8) 1 -0.000389( 29) 4 0.001482( 49) 0 10 C 8 0.000233( 9) 1 -0.000597( 30) 4 -0.003371( 50) 0 11 H 10 -0.000012( 10) 8 -0.000017( 31) 1 -0.000159( 51) 0 12 C 8 0.021892( 11) 1 0.036950( 32) 4 0.031505( 52) 0 13 C 12 0.005146( 12) 8 0.002966( 33) 1 -0.021458( 53) 0 14 C 13 -0.001178( 13) 12 0.007355( 34) 8 -0.078353( 54) 0 15 C 14 -0.004527( 14) 13 -0.007091( 35) 12 -0.098006( 55) 0 16 C 15 -0.002910( 15) 14 -0.010893( 36) 13 -0.068525( 56) 0 17 C 16 -0.000044( 16) 15 -0.004659( 37) 14 -0.021015( 57) 0 18 H 13 0.000047( 17) 12 0.000058( 38) 8 -0.000540( 58) 0 19 H 14 0.000047( 18) 13 -0.000055( 39) 12 -0.000493( 59) 0 20 H 16 0.000139( 19) 15 -0.000388( 40) 14 0.001157( 60) 0 21 H 17 0.000137( 20) 16 -0.000142( 41) 15 0.001144( 61) 0 22 O 15 -0.000926( 21) 14 0.000539( 42) 13 -0.001752( 62) 0 23 O 12 -0.000915( 22) 8 -0.001850( 43) 1 -0.000969( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.098005689 RMS 0.019755017 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 = 0.000000328 at pt 68 Maximum DWI gradient std dev = 0.003416391 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31063 NET REACTION COORDINATE UP TO THIS POINT = 3.72680 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.738943 0.005103 -0.653620 2 1 0 1.531879 0.003830 0.424541 3 1 0 2.847816 0.006703 -0.741809 4 6 0 1.170434 -1.176222 -1.414653 5 1 0 1.314287 -2.187611 -1.081156 6 6 0 0.541562 -0.731064 -2.530799 7 1 0 0.082944 -1.313999 -3.308805 8 6 0 1.167143 1.186296 -1.412359 9 1 0 1.307999 2.197410 -1.076793 10 6 0 0.539553 0.741570 -2.529383 11 1 0 0.079408 1.324752 -3.306304 12 6 0 -0.633223 1.458360 1.025774 13 6 0 -0.267310 0.663861 2.245902 14 6 0 -0.263462 -0.670103 2.244782 15 6 0 -0.625155 -1.464577 1.023414 16 6 0 -1.147793 -0.672586 -0.131893 17 6 0 -1.151359 0.665455 -0.130866 18 1 0 -0.013413 1.262013 3.124892 19 1 0 -0.006050 -1.268268 3.122738 20 1 0 -1.537484 -1.266655 -0.963238 21 1 0 -1.543845 1.258708 -0.961476 22 8 0 -0.521842 -2.670222 0.997150 23 8 0 -0.536451 2.664587 1.001556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097865 0.000000 3 H 1.112375 1.758428 0.000000 4 C 1.515884 2.214904 2.160009 0.000000 5 H 2.274008 2.667748 2.698495 1.074626 0.000000 6 C 2.345094 3.202317 3.010580 1.356256 2.195472 7 H 3.395934 4.215917 3.997278 2.188477 2.691064 8 C 1.515868 2.214828 2.160032 2.362522 3.393316 9 H 2.273982 2.667568 2.698601 3.393297 4.385027 10 C 2.345082 3.202287 3.010570 2.306201 3.358225 11 H 3.395919 4.215889 3.997245 3.320174 4.337384 12 C 3.249537 2.676716 4.165248 4.018692 4.639510 13 C 3.586954 2.643876 4.366038 4.341967 4.658504 14 C 3.586957 2.643996 4.365529 3.962787 3.981706 15 C 3.249825 2.677250 4.164397 3.041621 2.951852 16 C 3.010764 2.819184 4.098575 2.696905 3.042735 17 C 3.010511 2.818864 4.098854 3.229645 3.888759 18 H 4.350601 3.356017 4.971299 5.287150 5.599423 19 H 4.350558 3.356148 4.970395 4.688337 4.501245 20 H 3.528201 3.600146 4.571796 2.746775 2.999110 21 H 3.527463 3.599423 4.571920 3.674448 4.478879 22 O 3.872151 3.419972 4.641605 3.303427 2.814896 23 O 3.871676 3.419147 4.642944 4.848024 5.595243 6 7 8 9 10 6 C 0.000000 7 H 1.074912 0.000000 8 C 2.306194 3.320161 0.000000 9 H 3.358202 4.337352 1.074614 0.000000 10 C 1.472636 2.245296 1.356243 2.195449 0.000000 11 H 2.245300 2.638754 2.188462 2.691038 1.074914 12 C 4.338538 5.194944 3.042996 2.955559 3.811605 13 C 5.041524 5.906723 3.964022 3.984179 4.843596 14 C 4.843341 5.601511 4.343677 4.661007 5.042847 15 C 3.812047 4.392289 4.021498 4.643071 4.341198 16 C 2.934636 3.466828 3.233258 3.893665 3.254986 17 C 3.252064 3.942212 2.699805 3.047968 2.935619 18 H 6.022226 6.930915 4.688933 4.502806 5.705039 19 H 5.705344 6.432322 5.288513 5.601225 6.023588 20 H 2.658295 2.851265 3.678815 4.484352 3.286314 21 H 3.281903 3.843854 2.749180 3.004576 2.658253 22 O 4.163843 4.554817 4.850890 5.598518 5.020291 23 O 5.016980 5.898475 3.303719 2.817763 4.162128 11 12 13 14 15 11 H 0.000000 12 C 4.392334 0.000000 13 C 5.602142 1.501278 0.000000 14 C 5.908601 2.480536 1.333970 0.000000 15 C 5.198387 2.922950 2.480480 1.501250 0.000000 16 C 3.946172 2.479094 2.866225 2.535868 1.495036 17 C 3.468843 1.494985 2.535858 2.866318 2.479171 18 H 6.432173 2.197502 1.093102 2.137801 3.496389 19 H 6.932795 3.496443 2.137808 1.093101 2.197497 20 H 3.849635 3.492788 3.954595 3.502913 2.195063 21 H 2.852636 2.195053 3.502950 3.954717 3.492859 22 O 5.902630 4.130184 3.569353 2.371460 1.210348 23 O 4.553252 1.210344 2.371442 3.569355 4.130175 16 17 18 19 20 16 C 0.000000 17 C 1.338046 0.000000 18 H 3.954256 3.500110 0.000000 19 H 3.500148 3.954360 2.530293 0.000000 20 H 1.093578 2.138922 5.042794 4.363542 0.000000 21 H 2.138916 1.093576 4.363558 5.042939 2.525372 22 O 2.378467 3.577073 4.499807 2.598007 2.616228 23 O 3.577033 2.378449 2.597949 4.499788 4.507455 21 22 23 21 H 0.000000 22 O 4.507461 0.000000 23 O 2.616263 5.334831 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): 1.0937431 0.8733132 0.5949211 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 428.2278254255 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000297 0.000001 -0.000077 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) = 0.147306407366E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-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=9.40D-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=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.19D-07 Max=5.47D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.04D-07 Max=8.86D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.44D-08 Max=2.85D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.80D-09 Max=3.79D-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 0.003944807 0.000008857 -0.002415326 2 1 -0.000092512 -0.000001278 -0.000319757 3 1 0.000301002 0.000002156 0.000191240 4 6 0.005376817 -0.000070979 -0.003329672 5 1 0.000663796 0.000000798 -0.000393170 6 6 0.001211076 -0.000088545 -0.000712137 7 1 -0.000061302 0.000006939 0.000040005 8 6 0.005336070 0.000092329 -0.003304595 9 1 0.000659065 0.000001887 -0.000390262 10 6 0.001181466 0.000093851 -0.000695108 11 1 -0.000065923 -0.000007292 0.000042954 12 6 -0.002735869 -0.000243257 0.001575204 13 6 0.000215606 0.000010549 0.000893791 14 6 0.000200488 -0.000006091 0.000894801 15 6 -0.002750220 0.000229946 0.001574626 16 6 -0.006970144 0.000020525 0.003250268 17 6 -0.006961994 -0.000061106 0.003249518 18 1 0.000246444 0.000003279 -0.000012641 19 1 0.000243898 -0.000001830 -0.000012258 20 1 -0.000565084 -0.000009481 0.000272033 21 1 -0.000565694 0.000006424 0.000272815 22 8 0.000593086 0.000876906 -0.000337424 23 8 0.000595122 -0.000864588 -0.000334904 ------------------------------------------------------------------- Cartesian Forces: Max 0.006970144 RMS 0.001901356 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000320( 1) 3 H 1 0.000239( 2) 2 -0.000556( 23) 4 C 1 -0.001409( 3) 2 -0.000459( 24) 3 0.000013( 44) 0 5 H 4 -0.000014( 4) 1 -0.000337( 25) 2 -0.001293( 45) 0 6 C 4 0.000220( 5) 1 -0.000687( 26) 2 0.000658( 46) 0 7 H 6 -0.000013( 6) 4 -0.000018( 27) 1 0.000119( 47) 0 8 C 1 0.002514( 7) 4 0.005686( 28) 6 0.002580( 48) 0 9 H 8 -0.000017( 8) 1 -0.000327( 29) 4 0.001284( 49) 0 10 C 8 0.000211( 9) 1 -0.000646( 30) 4 -0.003141( 50) 0 11 H 10 -0.000014( 10) 8 -0.000019( 31) 1 -0.000128( 51) 0 12 C 8 0.019546( 11) 1 0.033397( 32) 4 0.027620( 52) 0 13 C 12 0.004580( 12) 8 0.003535( 33) 1 -0.019199( 53) 0 14 C 13 -0.001113( 13) 12 0.006628( 34) 8 -0.069594( 54) 0 15 C 14 -0.004147( 14) 13 -0.006398( 35) 12 -0.086359( 55) 0 16 C 15 -0.002653( 15) 14 -0.009885( 36) 13 -0.060218( 56) 0 17 C 16 -0.000017( 16) 15 -0.004257( 37) 14 -0.018442( 57) 0 18 H 13 0.000036( 17) 12 0.000045( 38) 8 -0.000456( 58) 0 19 H 14 0.000036( 18) 13 -0.000043( 39) 12 -0.000416( 59) 0 20 H 16 0.000131( 19) 15 -0.000373( 40) 14 0.001103( 60) 0 21 H 17 0.000129( 20) 16 -0.000132( 41) 15 0.001093( 61) 0 22 O 15 -0.000874( 21) 14 0.000383( 42) 13 -0.001316( 62) 0 23 O 12 -0.000865( 22) 8 -0.001375( 43) 1 -0.000746( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.086358624 RMS 0.017469969 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 = 0.000000357 at pt 68 Maximum DWI gradient std dev = 0.003389864 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31063 NET REACTION COORDINATE UP TO THIS POINT = 4.03743 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750508 0.005130 -0.660872 2 1 0 1.529502 0.003789 0.414963 3 1 0 2.859702 0.006778 -0.736573 4 6 0 1.185771 -1.176412 -1.424119 5 1 0 1.336672 -2.187876 -1.094268 6 6 0 0.545083 -0.731320 -2.532919 7 1 0 0.080780 -1.313905 -3.307759 8 6 0 1.182367 1.186547 -1.421756 9 1 0 1.330224 2.197765 -1.089809 10 6 0 0.542992 0.741841 -2.531454 11 1 0 0.077084 1.324652 -3.305165 12 6 0 -0.640982 1.457545 1.030287 13 6 0 -0.266782 0.663859 2.248460 14 6 0 -0.262978 -0.670089 2.247344 15 6 0 -0.632952 -1.463798 1.027924 16 6 0 -1.167750 -0.672361 -0.122562 17 6 0 -1.171298 0.665114 -0.121537 18 1 0 -0.005096 1.262345 3.124917 19 1 0 0.002179 -1.268549 3.122774 20 1 0 -1.557098 -1.266912 -0.953710 21 1 0 -1.563492 1.258860 -0.951920 22 8 0 -0.520685 -2.668403 0.996499 23 8 0 -0.535289 2.662792 1.000910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098301 0.000000 3 H 1.111776 1.759396 0.000000 4 C 1.515755 2.212069 2.162106 0.000000 5 H 2.273404 2.668025 2.695195 1.074539 0.000000 6 C 2.345200 3.193661 3.021441 1.355737 2.194968 7 H 3.396153 4.206396 4.009690 2.188152 2.690842 8 C 1.515743 2.212003 2.162125 2.362962 3.393787 9 H 2.273384 2.667880 2.695275 3.393774 4.385648 10 C 2.345190 3.193634 3.021434 2.306307 3.358374 11 H 3.396141 4.206370 4.009666 3.320066 4.337335 12 C 3.269365 2.683846 4.181065 4.037185 4.659822 13 C 3.601055 2.650291 4.372308 4.357103 4.677316 14 C 3.601078 2.650418 4.371846 3.979306 4.003614 15 C 3.269658 2.684352 4.180273 3.066409 2.984528 16 C 3.043846 2.832187 4.130207 2.736271 3.084336 17 C 3.043585 2.831873 4.130453 3.262470 3.921182 18 H 4.358318 3.358989 4.969369 5.297116 5.613011 19 H 4.358313 3.359137 4.968547 4.699321 4.517685 20 H 3.555854 3.607637 4.601908 2.784386 3.040038 21 H 3.555157 3.606963 4.602035 3.702967 4.506795 22 O 3.879816 3.417903 4.646197 3.316236 2.837602 23 O 3.879376 3.417162 4.647497 4.856161 5.605621 6 7 8 9 10 6 C 0.000000 7 H 1.074877 0.000000 8 C 2.306301 3.320054 0.000000 9 H 3.358355 4.337308 1.074529 0.000000 10 C 1.473163 2.245525 1.355726 2.194946 0.000000 11 H 2.245530 2.638561 2.188139 2.690815 1.074880 12 C 4.346759 5.198126 3.067662 2.988040 3.820998 13 C 5.046507 5.907954 3.980417 4.005913 4.848649 14 C 4.848466 5.602842 4.358717 4.679687 5.047777 15 C 3.821504 4.396593 4.039882 4.663250 4.349353 16 C 2.957549 3.480788 3.265960 3.925947 3.275571 17 C 3.272729 3.954267 2.739014 3.089366 2.958442 18 H 6.023994 6.929918 4.699793 4.519072 5.706651 19 H 5.707033 6.431173 5.298405 5.614704 6.025318 20 H 2.683268 2.868169 3.707181 4.512110 3.306772 21 H 3.302493 3.856517 2.786703 3.045349 2.683191 22 O 4.164725 4.552258 4.858907 5.608755 5.020720 23 O 5.017484 5.895616 3.316467 2.840334 4.162973 11 12 13 14 15 11 H 0.000000 12 C 4.396524 0.000000 13 C 5.603360 1.501303 0.000000 14 C 5.909737 2.480110 1.333954 0.000000 15 C 5.201468 2.921356 2.480063 1.501279 0.000000 16 C 3.958110 2.478517 2.866876 2.536745 1.495327 17 C 3.482663 1.495286 2.536738 2.866951 2.478577 18 H 6.430910 2.197710 1.093088 2.137976 3.496204 19 H 6.931717 3.496248 2.137982 1.093087 2.197706 20 H 3.862136 3.492589 3.955589 3.503954 2.195378 21 H 2.869422 2.195369 3.503986 3.955689 3.492643 22 O 5.899671 4.127839 3.568731 2.371557 1.210233 23 O 4.550594 1.210229 2.371542 3.568732 4.127834 16 17 18 19 20 16 C 0.000000 17 C 1.337480 0.000000 18 H 3.954867 3.500882 0.000000 19 H 3.500912 3.954953 2.530906 0.000000 20 H 1.093567 2.138709 5.043912 4.364524 0.000000 21 H 2.138705 1.093566 4.364541 5.044032 2.525780 22 O 2.378061 3.575700 4.499642 2.598850 2.615654 23 O 3.575674 2.378048 2.598800 4.499625 4.506352 21 22 23 21 H 0.000000 22 O 4.506348 0.000000 23 O 2.615678 5.331217 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): 1.0906095 0.8666608 0.5932308 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 427.6424607656 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000283 0.000001 -0.000086 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) = 0.133420513080E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-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=9.38D-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=4.77D-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= 56 RMS=1.03D-07 Max=8.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.39D-08 Max=2.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=3.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003651967 0.000008379 -0.002261761 2 1 -0.000022829 -0.000000915 -0.000285462 3 1 0.000277799 0.000001808 0.000109695 4 6 0.004611469 -0.000044907 -0.002880502 5 1 0.000566055 0.000004150 -0.000341784 6 6 0.001114793 -0.000062460 -0.000641928 7 1 -0.000047132 0.000006106 0.000036327 8 6 0.004578257 0.000063882 -0.002860145 9 1 0.000561898 -0.000001728 -0.000339194 10 6 0.001090241 0.000067206 -0.000627791 11 1 -0.000050974 -0.000006462 0.000038843 12 6 -0.002342618 -0.000220304 0.001364631 13 6 0.000134899 0.000007138 0.000778891 14 6 0.000121659 -0.000003949 0.000780241 15 6 -0.002353125 0.000208804 0.001364043 16 6 -0.006028990 0.000002751 0.002871356 17 6 -0.006025444 -0.000037522 0.002872032 18 1 0.000201306 0.000002546 -0.000011940 19 1 0.000199019 -0.000001400 -0.000011485 20 1 -0.000529145 -0.000009140 0.000258863 21 1 -0.000529930 0.000006236 0.000259638 22 8 0.000409043 0.000802146 -0.000237301 23 8 0.000411780 -0.000792365 -0.000235268 ------------------------------------------------------------------- Cartesian Forces: Max 0.006028990 RMS 0.001655859 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000285( 1) 3 H 1 0.000238( 2) 2 -0.000378( 23) 4 C 1 -0.001245( 3) 2 -0.000223( 24) 3 0.000011( 44) 0 5 H 4 -0.000017( 4) 1 -0.000281( 25) 2 -0.001110( 45) 0 6 C 4 0.000194( 5) 1 -0.000694( 26) 2 0.000808( 46) 0 7 H 6 -0.000015( 6) 4 -0.000019( 27) 1 0.000095( 47) 0 8 C 1 0.002196( 7) 4 0.004788( 28) 6 0.002170( 48) 0 9 H 8 -0.000019( 8) 1 -0.000271( 29) 4 0.001102( 49) 0 10 C 8 0.000186( 9) 1 -0.000659( 30) 4 -0.002898( 50) 0 11 H 10 -0.000015( 10) 8 -0.000020( 31) 1 -0.000102( 51) 0 12 C 8 0.017352( 11) 1 0.030014( 32) 4 0.024064( 52) 0 13 C 12 0.004071( 12) 8 0.003954( 33) 1 -0.017107( 53) 0 14 C 13 -0.001019( 13) 12 0.005980( 34) 8 -0.061488( 54) 0 15 C 14 -0.003771( 14) 13 -0.005721( 35) 12 -0.075655( 55) 0 16 C 15 -0.002416( 15) 14 -0.008959( 36) 13 -0.052620( 56) 0 17 C 16 0.000002( 16) 15 -0.003885( 37) 14 -0.016092( 57) 0 18 H 13 0.000028( 17) 12 0.000036( 38) 8 -0.000373( 58) 0 19 H 14 0.000028( 18) 13 -0.000033( 39) 12 -0.000340( 59) 0 20 H 16 0.000120( 19) 15 -0.000355( 40) 14 0.001036( 60) 0 21 H 17 0.000118( 20) 16 -0.000120( 41) 15 0.001028( 61) 0 22 O 15 -0.000800( 21) 14 0.000261( 42) 13 -0.000915( 62) 0 23 O 12 -0.000792( 22) 8 -0.000951( 43) 1 -0.000523( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.075655390 RMS 0.015366435 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 = 0.000000366 at pt 68 Maximum DWI gradient std dev = 0.003367223 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31063 NET REACTION COORDINATE UP TO THIS POINT = 4.34806 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.762763 0.005158 -0.668626 2 1 0 1.529364 0.003755 0.405048 3 1 0 2.872068 0.006851 -0.733562 4 6 0 1.200871 -1.176554 -1.433497 5 1 0 1.358548 -2.188078 -1.107279 6 6 0 0.548785 -0.731527 -2.535120 7 1 0 0.078818 -1.313827 -3.306708 8 6 0 1.197360 1.186752 -1.431069 9 1 0 1.351939 2.198056 -1.102723 10 6 0 0.546615 0.742064 -2.533610 11 1 0 0.074972 1.324565 -3.304026 12 6 0 -0.648568 1.456704 1.034767 13 6 0 -0.266424 0.663849 2.251015 14 6 0 -0.262662 -0.670070 2.249904 15 6 0 -0.640571 -1.462993 1.032402 16 6 0 -1.187548 -0.672177 -0.113110 17 6 0 -1.191088 0.664816 -0.112082 18 1 0 0.002646 1.262680 3.124977 19 1 0 0.009832 -1.268837 3.122848 20 1 0 -1.578057 -1.267180 -0.943373 21 1 0 -1.584492 1.259015 -0.941553 22 8 0 -0.519814 -2.666525 0.995988 23 8 0 -0.534411 2.660937 1.000404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098751 0.000000 3 H 1.111205 1.760482 0.000000 4 C 1.515650 2.209364 2.164083 0.000000 5 H 2.272903 2.668416 2.692233 1.074458 0.000000 6 C 2.345260 3.185398 3.031247 1.355300 2.194535 7 H 3.396302 4.197290 4.020885 2.187868 2.690634 8 C 1.515639 2.209306 2.164100 2.363310 3.394156 9 H 2.272888 2.668297 2.692295 3.394147 4.386141 10 C 2.345252 3.185374 3.031244 2.306381 3.358479 11 H 3.396292 4.197264 4.020871 3.319958 4.337271 12 C 3.289841 2.692767 4.198088 4.055466 4.679884 13 C 3.616044 2.658603 4.380579 4.372147 4.695972 14 C 3.616089 2.658738 4.380162 3.995735 4.025338 15 C 3.290134 2.693240 4.197345 3.090893 3.016698 16 C 3.077616 2.847277 4.162514 2.775314 3.125529 17 C 3.077356 2.846978 4.162738 3.295186 3.953487 18 H 4.367013 3.363595 4.969810 5.307099 5.626562 19 H 4.367048 3.363763 4.969071 4.710347 4.534095 20 H 3.585443 3.617952 4.633658 2.823274 3.081974 21 H 3.584796 3.617335 4.633800 3.732594 4.535570 22 O 3.888315 3.417417 4.652219 3.329140 2.860226 23 O 3.887908 3.416757 4.653483 4.864301 5.615921 6 7 8 9 10 6 C 0.000000 7 H 1.074845 0.000000 8 C 2.306377 3.319948 0.000000 9 H 3.358463 4.337247 1.074450 0.000000 10 C 1.473593 2.245708 1.355291 2.194516 0.000000 11 H 2.245713 2.638396 2.187856 2.690607 1.074847 12 C 4.355009 5.201283 3.092034 3.020016 3.830469 13 C 5.051606 5.909203 3.996728 4.027462 4.853842 14 C 4.853728 5.604192 4.373673 4.698211 5.052827 15 C 3.831035 4.400870 4.058058 4.683177 4.357538 16 C 2.980689 3.494920 3.298549 3.958102 3.296395 17 C 3.293637 3.966526 2.777918 3.130364 2.981506 18 H 6.025930 6.928981 4.710697 4.535303 5.708464 19 H 5.708920 6.430084 5.308324 5.628148 6.027220 20 H 2.709988 2.886653 3.736652 4.540719 3.328685 21 H 3.324543 3.870411 2.825518 3.087135 2.709890 22 O 4.165915 4.549874 4.866933 5.618914 5.021336 23 O 5.018172 5.892879 3.329312 2.862817 4.164127 11 12 13 14 15 11 H 0.000000 12 C 4.400693 0.000000 13 C 5.604603 1.501303 0.000000 14 C 5.910896 2.479647 1.333924 0.000000 15 C 5.204526 2.919709 2.479609 1.501283 0.000000 16 C 3.970249 2.477955 2.867494 2.537569 1.495585 17 C 3.496667 1.495553 2.537564 2.867555 2.478000 18 H 6.429708 2.197886 1.093073 2.138145 3.495983 19 H 6.930706 3.496019 2.138150 1.093072 2.197881 20 H 3.875864 3.492353 3.956434 3.504828 2.195657 21 H 2.887801 2.195650 3.504856 3.956514 3.492394 22 O 5.896837 4.125421 3.568009 2.371553 1.210123 23 O 4.548116 1.210119 2.371541 3.568011 4.125420 16 17 18 19 20 16 C 0.000000 17 C 1.336998 0.000000 18 H 3.955433 3.501570 0.000000 19 H 3.501592 3.955502 2.531528 0.000000 20 H 1.093554 2.138550 5.044828 4.365266 0.000000 21 H 2.138547 1.093555 4.365283 5.044924 2.526203 22 O 2.377686 3.574390 4.499357 2.599536 2.615180 23 O 3.574374 2.377677 2.599493 4.499343 4.505282 21 22 23 21 H 0.000000 22 O 4.505271 0.000000 23 O 2.615197 5.327484 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): 1.0875190 0.8599540 0.5914904 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 427.0538971835 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000265 0.000001 -0.000092 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) = 0.121340047709E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-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=9.36D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.33D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-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= 56 RMS=1.02D-07 Max=8.48D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.33D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-09 Max=2.80D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003342041 0.000007829 -0.002095168 2 1 0.000031019 -0.000000643 -0.000250945 3 1 0.000255496 0.000001552 0.000045759 4 6 0.003937454 -0.000028004 -0.002483562 5 1 0.000478528 0.000006189 -0.000294364 6 6 0.001017140 -0.000044499 -0.000574223 7 1 -0.000035716 0.000005574 0.000033016 8 6 0.003910160 0.000044719 -0.002466852 9 1 0.000474914 -0.000004030 -0.000292078 10 6 0.000997052 0.000048663 -0.000562620 11 1 -0.000038839 -0.000005926 0.000035115 12 6 -0.001982631 -0.000193135 0.001170705 13 6 0.000072919 0.000004810 0.000673563 14 6 0.000061929 -0.000002640 0.000675005 15 6 -0.001990174 0.000183390 0.001170110 16 6 -0.005185260 -0.000009559 0.002528121 17 6 -0.005184539 -0.000020001 0.002529535 18 1 0.000160669 0.000001921 -0.000009803 19 1 0.000158736 -0.000001037 -0.000009343 20 1 -0.000487742 -0.000008392 0.000244036 21 1 -0.000488573 0.000005682 0.000244772 22 8 0.000246162 0.000712982 -0.000156212 23 8 0.000249255 -0.000705444 -0.000154568 ------------------------------------------------------------------- Cartesian Forces: Max 0.005185260 RMS 0.001434828 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000251( 1) 3 H 1 0.000234( 2) 2 -0.000236( 23) 4 C 1 -0.001089( 3) 2 -0.000029( 24) 3 0.000010( 44) 0 5 H 4 -0.000018( 4) 1 -0.000231( 25) 2 -0.000944( 45) 0 6 C 4 0.000169( 5) 1 -0.000676( 26) 2 0.000917( 46) 0 7 H 6 -0.000016( 6) 4 -0.000019( 27) 1 0.000075( 47) 0 8 C 1 0.001911( 7) 4 0.004024( 28) 6 0.001800( 48) 0 9 H 8 -0.000020( 8) 1 -0.000223( 29) 4 0.000937( 49) 0 10 C 8 0.000162( 9) 1 -0.000647( 30) 4 -0.002651( 50) 0 11 H 10 -0.000016( 10) 8 -0.000020( 31) 1 -0.000081( 51) 0 12 C 8 0.015317( 11) 1 0.026813( 32) 4 0.020845( 52) 0 13 C 12 0.003616( 12) 8 0.004217( 33) 1 -0.015178( 53) 0 14 C 13 -0.000905( 13) 12 0.005395( 34) 8 -0.054038( 54) 0 15 C 14 -0.003401( 14) 13 -0.005071( 35) 12 -0.065892( 55) 0 16 C 15 -0.002197( 15) 14 -0.008102( 36) 13 -0.045708( 56) 0 17 C 16 0.000014( 16) 15 -0.003540( 37) 14 -0.013959( 57) 0 18 H 13 0.000022( 17) 12 0.000028( 38) 8 -0.000298( 58) 0 19 H 14 0.000022( 18) 13 -0.000026( 39) 12 -0.000271( 59) 0 20 H 16 0.000107( 19) 15 -0.000334( 40) 14 0.000959( 60) 0 21 H 17 0.000105( 20) 16 -0.000107( 41) 15 0.000954( 61) 0 22 O 15 -0.000712( 21) 14 0.000172( 42) 13 -0.000562( 62) 0 23 O 12 -0.000706( 22) 8 -0.000592( 43) 1 -0.000315( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.065891514 RMS 0.013442657 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 = 0.000000363 at pt 68 Maximum DWI gradient std dev = 0.003359667 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31063 NET REACTION COORDINATE UP TO THIS POINT = 4.65869 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.775665 0.005189 -0.676864 2 1 0 1.531472 0.003728 0.394875 3 1 0 2.884927 0.006924 -0.732756 4 6 0 1.215744 -1.176662 -1.442796 5 1 0 1.379859 -2.188224 -1.120140 6 6 0 0.552661 -0.731695 -2.537402 7 1 0 0.077046 -1.313760 -3.305657 8 6 0 1.212132 1.186924 -1.440306 9 1 0 1.373087 2.198292 -1.115485 10 6 0 0.550418 0.742247 -2.535849 11 1 0 0.073058 1.324488 -3.302890 12 6 0 -0.655948 1.455860 1.039203 13 6 0 -0.266223 0.663832 2.253559 14 6 0 -0.262501 -0.670047 2.252454 15 6 0 -0.647978 -1.462185 1.036835 16 6 0 -1.207169 -0.672028 -0.103524 17 6 0 -1.210707 0.664555 -0.102490 18 1 0 0.009753 1.263008 3.125109 19 1 0 0.016854 -1.269123 3.122994 20 1 0 -1.600224 -1.267463 -0.932254 21 1 0 -1.606706 1.259178 -0.930402 22 8 0 -0.519268 -2.664633 0.995617 23 8 0 -0.533856 2.659063 1.000038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099207 0.000000 3 H 1.110671 1.761647 0.000000 4 C 1.515564 2.206816 2.165919 0.000000 5 H 2.272491 2.668877 2.689603 1.074382 0.000000 6 C 2.345280 3.177604 3.040028 1.354931 2.194167 7 H 3.396392 4.188683 4.030908 2.187619 2.690445 8 C 1.515555 2.206766 2.165933 2.363590 3.394445 9 H 2.272478 2.668780 2.689653 3.394438 4.386524 10 C 2.345274 3.177581 3.040029 2.306434 3.358551 11 H 3.396385 4.188657 4.030902 3.319854 4.337196 12 C 3.310902 2.703453 4.216284 4.073540 4.699641 13 C 3.631872 2.668736 4.390826 4.387105 4.714409 14 C 3.631938 2.668879 4.390452 4.012075 4.046801 15 C 3.311192 2.703889 4.215584 3.115053 3.048245 16 C 3.112015 2.864472 4.195492 2.814038 3.166239 17 C 3.111765 2.864195 4.195704 3.327787 3.985598 18 H 4.376705 3.369806 4.972674 5.317157 5.640064 19 H 4.376780 3.369992 4.972016 4.721475 4.550463 20 H 3.616834 3.631076 4.666951 2.863315 3.124739 21 H 3.616241 3.630520 4.667116 3.763256 4.565102 22 O 3.897673 3.418563 4.659724 3.342182 2.882720 23 O 3.897299 3.417984 4.660954 4.872508 5.626158 6 7 8 9 10 6 C 0.000000 7 H 1.074814 0.000000 8 C 2.306430 3.319845 0.000000 9 H 3.358538 4.337175 1.074375 0.000000 10 C 1.473944 2.245852 1.354924 2.194149 0.000000 11 H 2.245858 2.638252 2.187609 2.690419 1.074816 12 C 4.363283 5.204410 3.116090 3.051372 3.839995 13 C 5.056815 5.910464 4.012953 4.048748 4.859165 14 C 4.859117 5.605556 4.388548 4.716517 5.057990 15 C 3.840615 4.405103 4.076029 4.702795 4.365747 16 C 3.004051 3.509228 3.331021 3.990053 3.317452 17 C 3.314781 3.978984 2.816517 3.170884 3.004801 18 H 6.028069 6.928132 4.721706 4.551491 5.710513 19 H 5.711042 6.429088 5.318323 5.641546 6.029329 20 H 2.738332 2.906617 3.767157 4.570078 3.351971 21 H 3.347968 3.885469 2.865497 3.129754 2.738222 22 O 4.167434 4.547681 4.875033 5.629014 5.022182 23 O 5.019088 5.890292 3.342297 2.885165 4.165613 11 12 13 14 15 11 H 0.000000 12 C 4.404825 0.000000 13 C 5.605863 1.501284 0.000000 14 C 5.912074 2.479165 1.333885 0.000000 15 C 5.207557 2.918057 2.479134 1.501267 0.000000 16 C 3.982587 2.477413 2.868056 2.538313 1.495815 17 C 3.510858 1.495789 2.538310 2.868104 2.477448 18 H 6.428605 2.198034 1.093057 2.138305 3.495736 19 H 6.929788 3.495766 2.138309 1.093056 2.198030 20 H 3.890758 3.492104 3.957128 3.505534 2.195905 21 H 2.907675 2.195898 3.505559 3.957192 3.492134 22 O 5.894157 4.122990 3.567230 2.371485 1.210019 23 O 4.545836 1.210016 2.371474 3.567234 4.122992 16 17 18 19 20 16 C 0.000000 17 C 1.336588 0.000000 18 H 3.955924 3.502152 0.000000 19 H 3.502167 3.955978 2.532142 0.000000 20 H 1.093539 2.138439 5.045542 4.365773 0.000000 21 H 2.138437 1.093540 4.365790 5.045619 2.526650 22 O 2.377350 3.573152 4.498995 2.600117 2.614810 23 O 3.573145 2.377343 2.600079 4.498986 4.504276 21 22 23 21 H 0.000000 22 O 4.504260 0.000000 23 O 2.614820 5.323718 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): 1.0844600 0.8532042 0.5896939 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 426.4621360877 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000249 0.000000 -0.000097 Rot= 1.000000 0.000000 -0.000095 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.110879995642E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-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=9.34D-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=5.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.01D-07 Max=8.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.28D-08 Max=2.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.43D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003025025 0.000007225 -0.001919690 2 1 0.000070543 -0.000000442 -0.000217553 3 1 0.000233663 0.000001351 -0.000002218 4 6 0.003346628 -0.000016567 -0.002133595 5 1 0.000401468 0.000007260 -0.000251510 6 6 0.000920723 -0.000032064 -0.000510453 7 1 -0.000026370 0.000005208 0.000029931 8 6 0.003324057 0.000031154 -0.002119750 9 1 0.000398351 -0.000005346 -0.000249509 10 6 0.000904425 0.000035662 -0.000501027 11 1 -0.000028859 -0.000005548 0.000031658 12 6 -0.001665101 -0.000163986 0.000996819 13 6 0.000028867 0.000003413 0.000577855 14 6 0.000020238 -0.000001995 0.000579159 15 6 -0.001670388 0.000155828 0.000996206 16 6 -0.004433754 -0.000018016 0.002217257 17 6 -0.004434575 -0.000006957 0.002218945 18 1 0.000126357 0.000001360 -0.000007330 19 1 0.000124818 -0.000000687 -0.000006916 20 1 -0.000442486 -0.000007178 0.000227898 21 1 -0.000443264 0.000004692 0.000228571 22 8 0.000108216 0.000617495 -0.000093050 23 8 0.000111418 -0.000611862 -0.000091698 ------------------------------------------------------------------- Cartesian Forces: Max 0.004434575 RMS 0.001237267 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000218( 1) 3 H 1 0.000226( 2) 2 -0.000127( 23) 4 C 1 -0.000944( 3) 2 0.000124( 24) 3 0.000009( 44) 0 5 H 4 -0.000018( 4) 1 -0.000189( 25) 2 -0.000797( 45) 0 6 C 4 0.000145( 5) 1 -0.000643( 26) 2 0.000986( 46) 0 7 H 6 -0.000016( 6) 4 -0.000019( 27) 1 0.000059( 47) 0 8 C 1 0.001656( 7) 4 0.003371( 28) 6 0.001473( 48) 0 9 H 8 -0.000020( 8) 1 -0.000182( 29) 4 0.000791( 49) 0 10 C 8 0.000139( 9) 1 -0.000619( 30) 4 -0.002406( 50) 0 11 H 10 -0.000017( 10) 8 -0.000019( 31) 1 -0.000064( 51) 0 12 C 8 0.013442( 11) 1 0.023801( 32) 4 0.017961( 52) 0 13 C 12 0.003207( 12) 8 0.004327( 33) 1 -0.013403( 53) 0 14 C 13 -0.000782( 13) 12 0.004861( 34) 8 -0.047238( 54) 0 15 C 14 -0.003042( 14) 13 -0.004458( 35) 12 -0.057050( 55) 0 16 C 15 -0.001992( 15) 14 -0.007305( 36) 13 -0.039457( 56) 0 17 C 16 0.000023( 16) 15 -0.003214( 37) 14 -0.012034( 57) 0 18 H 13 0.000018( 17) 12 0.000023( 38) 8 -0.000234( 58) 0 19 H 14 0.000018( 18) 13 -0.000022( 39) 12 -0.000213( 59) 0 20 H 16 0.000092( 19) 15 -0.000310( 40) 14 0.000876( 60) 0 21 H 17 0.000091( 20) 16 -0.000092( 41) 15 0.000873( 61) 0 22 O 15 -0.000617( 21) 14 0.000110( 42) 13 -0.000266( 62) 0 23 O 12 -0.000612( 22) 8 -0.000298( 43) 1 -0.000130( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.057049528 RMS 0.011694652 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 = 0.000000351 at pt 68 Maximum DWI gradient std dev = 0.003391571 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31063 NET REACTION COORDINATE UP TO THIS POINT = 4.96932 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.789164 0.005222 -0.685561 2 1 0 1.535794 0.003706 0.384514 3 1 0 2.898278 0.006998 -0.734095 4 6 0 1.230396 -1.176743 -1.452022 5 1 0 1.400571 -2.188322 -1.132813 6 6 0 0.556707 -0.731831 -2.539767 7 1 0 0.075461 -1.313701 -3.304613 8 6 0 1.226687 1.187069 -1.449471 9 1 0 1.393636 2.198481 -1.128059 10 6 0 0.554395 0.742399 -2.538173 11 1 0 0.071341 1.324419 -3.301767 12 6 0 -0.663116 1.455036 1.043590 13 6 0 -0.266155 0.663813 2.256085 14 6 0 -0.262469 -0.670023 2.254986 15 6 0 -0.655167 -1.461394 1.041219 16 6 0 -1.226591 -0.671907 -0.093797 17 6 0 -1.230134 0.664324 -0.092756 18 1 0 0.016245 1.263321 3.125324 19 1 0 0.023270 -1.269398 3.123224 20 1 0 -1.623428 -1.267760 -0.920396 21 1 0 -1.629960 1.259350 -0.918513 22 8 0 -0.519077 -2.662764 0.995379 23 8 0 -0.533655 2.657211 0.999805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099663 0.000000 3 H 1.110177 1.762855 0.000000 4 C 1.515495 2.204448 2.167600 0.000000 5 H 2.272152 2.669373 2.687291 1.074311 0.000000 6 C 2.345267 3.170338 3.047831 1.354620 2.193853 7 H 3.396435 4.180645 4.039815 2.187402 2.690277 8 C 1.515488 2.204404 2.167614 2.363816 3.394668 9 H 2.272143 2.669293 2.687332 3.394663 4.386811 10 C 2.345262 3.170317 3.047835 2.306471 3.358597 11 H 3.396430 4.180619 4.039816 3.319756 4.337114 12 C 3.332507 2.715869 4.235623 4.091421 4.719067 13 C 3.648473 2.680586 4.402978 4.401973 4.732577 14 C 3.648557 2.680732 4.402645 4.028314 4.067938 15 C 3.332790 2.716264 4.234960 3.138889 3.079107 16 C 3.146977 2.883749 4.229118 2.852441 3.206408 17 C 3.146743 2.883498 4.229323 3.360259 4.017452 18 H 4.387357 3.377529 4.977909 5.327305 5.653489 19 H 4.387468 3.377729 4.977325 4.732717 4.566753 20 H 3.649851 3.646930 4.701653 2.904345 3.168142 21 H 3.649317 3.646439 4.701843 3.794841 4.595267 22 O 3.907900 3.421361 4.668728 3.355397 2.905056 23 O 3.907556 3.420862 4.669926 4.880834 5.636354 6 7 8 9 10 6 C 0.000000 7 H 1.074784 0.000000 8 C 2.306468 3.319748 0.000000 9 H 3.358585 4.337095 1.074305 0.000000 10 C 1.474232 2.245965 1.354613 2.193837 0.000000 11 H 2.245971 2.638125 2.187393 2.690252 1.074786 12 C 4.371590 5.207521 3.139827 3.082044 3.849573 13 C 5.062126 5.911737 4.029084 4.069710 4.864605 14 C 4.864619 5.606929 4.403337 4.734552 5.063257 15 C 3.850241 4.409295 4.093809 4.722081 4.373990 16 C 3.027624 3.523717 3.363364 4.021742 3.338734 17 C 3.336152 3.991640 2.854804 3.210865 3.028316 18 H 6.030422 6.927384 4.732836 4.567603 5.712807 19 H 5.713405 6.428202 5.328413 5.654864 6.031652 20 H 2.768134 2.927939 3.798587 4.600068 3.376515 21 H 3.372651 3.901606 2.906470 3.173012 2.768021 22 O 4.169301 4.545699 4.883257 5.639075 5.023293 23 O 5.020265 5.887885 3.355455 2.907351 4.167451 11 12 13 14 15 11 H 0.000000 12 C 4.408925 0.000000 13 C 5.607141 1.501251 0.000000 14 C 5.913267 2.478683 1.333841 0.000000 15 C 5.210575 2.916442 2.478656 1.501236 0.000000 16 C 3.995124 2.476901 2.868542 2.538959 1.496020 17 C 3.525240 1.496000 2.538958 2.868579 2.476926 18 H 6.427618 2.198159 1.093040 2.138455 3.495478 19 H 6.928976 3.495503 2.138458 1.093039 2.198155 20 H 3.906733 3.491856 3.957676 3.506073 2.196123 21 H 2.928918 2.196117 3.506095 3.957727 3.491879 22 O 5.891663 4.120600 3.566436 2.371386 1.209922 23 O 4.543774 1.209919 2.371378 3.566442 4.120606 16 17 18 19 20 16 C 0.000000 17 C 1.336236 0.000000 18 H 3.956323 3.502613 0.000000 19 H 3.502624 3.956366 2.532729 0.000000 20 H 1.093520 2.138368 5.046063 4.366060 0.000000 21 H 2.138367 1.093522 4.366077 5.046124 2.527119 22 O 2.377056 3.571996 4.498597 2.600641 2.614540 23 O 3.571996 2.377051 2.600606 4.498592 4.503352 21 22 23 21 H 0.000000 22 O 4.503334 0.000000 23 O 2.614545 5.319997 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): 1.0814223 0.8464229 0.5878366 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 425.8673768803 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000235 0.000000 -0.000099 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) = 0.101865227372E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-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=9.31D-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=7.75D-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=4.91D-07 Max=5.03D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=9.92D-08 Max=9.00D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=2.20D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.35D-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 0.002708921 0.000006592 -0.001739633 2 1 0.000097535 -0.000000290 -0.000186313 3 1 0.000212038 0.000001186 -0.000036323 4 6 0.002831123 -0.000008574 -0.001825706 5 1 0.000334531 0.000007629 -0.000213379 6 6 0.000827717 -0.000023453 -0.000451244 7 1 -0.000018594 0.000004938 0.000026993 8 6 0.002812404 0.000021198 -0.001814162 9 1 0.000331865 -0.000005952 -0.000211637 10 6 0.000814542 0.000026515 -0.000443624 11 1 -0.000020558 -0.000005261 0.000028397 12 6 -0.001392601 -0.000135150 0.000844035 13 6 0.000001317 0.000002732 0.000491339 14 6 -0.000005063 -0.000001818 0.000492358 15 6 -0.001396181 0.000128380 0.000843391 16 6 -0.003769143 -0.000023713 0.001935749 17 6 -0.003770659 0.000002724 0.001937450 18 1 0.000098898 0.000000838 -0.000005283 19 1 0.000097750 -0.000000323 -0.000004948 20 1 -0.000395029 -0.000005572 0.000210741 21 1 -0.000395692 0.000003327 0.000211338 22 8 -0.000004134 0.000522919 -0.000045343 23 8 -0.000000987 -0.000518871 -0.000044198 ------------------------------------------------------------------- Cartesian Forces: Max 0.003770659 RMS 0.001061818 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000186( 1) 3 H 1 0.000214( 2) 2 -0.000045( 23) 4 C 1 -0.000813( 3) 2 0.000240( 24) 3 0.000007( 44) 0 5 H 4 -0.000018( 4) 1 -0.000153( 25) 2 -0.000668( 45) 0 6 C 4 0.000124( 5) 1 -0.000601( 26) 2 0.001021( 46) 0 7 H 6 -0.000017( 6) 4 -0.000018( 27) 1 0.000045( 47) 0 8 C 1 0.001428( 7) 4 0.002815( 28) 6 0.001192( 48) 0 9 H 8 -0.000019( 8) 1 -0.000147( 29) 4 0.000663( 49) 0 10 C 8 0.000119( 9) 1 -0.000582( 30) 4 -0.002170( 50) 0 11 H 10 -0.000017( 10) 8 -0.000019( 31) 1 -0.000049( 51) 0 12 C 8 0.011728( 11) 1 0.020983( 32) 4 0.015400( 52) 0 13 C 12 0.002835( 12) 8 0.004296( 33) 1 -0.011779( 53) 0 14 C 13 -0.000659( 13) 12 0.004364( 34) 8 -0.041076( 54) 0 15 C 14 -0.002699( 14) 13 -0.003888( 35) 12 -0.049103( 55) 0 16 C 15 -0.001798( 15) 14 -0.006556( 36) 13 -0.033843( 56) 0 17 C 16 0.000027( 16) 15 -0.002905( 37) 14 -0.010308( 57) 0 18 H 13 0.000014( 17) 12 0.000019( 38) 8 -0.000183( 58) 0 19 H 14 0.000014( 18) 13 -0.000018( 39) 12 -0.000167( 59) 0 20 H 16 0.000077( 19) 15 -0.000285( 40) 14 0.000788( 60) 0 21 H 17 0.000076( 20) 16 -0.000078( 41) 15 0.000787( 61) 0 22 O 15 -0.000524( 21) 14 0.000069( 42) 13 -0.000026( 62) 0 23 O 12 -0.000520( 22) 8 -0.000066( 43) 1 0.000027( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.049102545 RMS 0.010116927 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 = 0.000000334 at pt 68 Maximum DWI gradient std dev = 0.003499251 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31063 NET REACTION COORDINATE UP TO THIS POINT = 5.27995 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.803206 0.005256 -0.694682 2 1 0 1.542259 0.003689 0.374030 3 1 0 2.912105 0.007073 -0.737480 4 6 0 1.244834 -1.176803 -1.461177 5 1 0 1.420668 -2.188381 -1.145275 6 6 0 0.560923 -0.731941 -2.542215 7 1 0 0.074072 -1.313651 -3.303590 8 6 0 1.241030 1.187193 -1.458568 9 1 0 1.413570 2.198629 -1.140422 10 6 0 0.558547 0.742525 -2.540582 11 1 0 0.069830 1.324356 -3.300670 12 6 0 -0.670089 1.454248 1.047934 13 6 0 -0.266183 0.663793 2.258581 14 6 0 -0.262527 -0.669999 2.257487 15 6 0 -0.662157 -1.460640 1.045558 16 6 0 -1.245798 -0.671810 -0.083928 17 6 0 -1.249348 0.664120 -0.082879 18 1 0 0.022209 1.263613 3.125614 19 1 0 0.029170 -1.269655 3.123526 20 1 0 -1.647474 -1.268069 -0.907865 21 1 0 -1.654054 1.259527 -0.905951 22 8 0 -0.519269 -2.660950 0.995272 23 8 0 -0.533835 2.655412 0.999703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100109 0.000000 3 H 1.109726 1.764070 0.000000 4 C 1.515440 2.202272 2.169122 0.000000 5 H 2.271874 2.669876 2.685274 1.074244 0.000000 6 C 2.345231 3.163646 3.054712 1.354356 2.193586 7 H 3.396442 4.173229 4.047673 2.187212 2.690129 8 C 1.515434 2.202235 2.169134 2.364000 3.394837 9 H 2.271867 2.669810 2.685309 3.394833 4.387018 10 C 2.345227 3.163627 3.054718 2.306496 3.358622 11 H 3.396438 4.173204 4.047679 3.319664 4.337028 12 C 3.354619 2.729973 4.256069 4.109135 4.738161 13 C 3.665761 2.694019 4.416920 4.416737 4.750432 14 C 3.665859 2.694164 4.416621 4.044434 4.088694 15 C 3.354892 2.730322 4.255438 3.162419 3.109263 16 C 3.182431 2.905045 4.263352 2.890515 3.245995 17 C 3.182215 2.904825 4.263555 3.392587 4.049004 18 H 4.398872 3.386618 4.985367 5.337517 5.666784 19 H 4.399013 3.386823 4.984848 4.744044 4.582902 20 H 3.684290 3.665381 4.737591 2.946171 3.211982 21 H 3.683813 3.664956 4.737809 3.827210 4.625934 22 O 3.918991 3.425805 4.679220 3.368812 2.927221 23 O 3.918676 3.425386 4.680385 4.889321 5.646533 6 7 8 9 10 6 C 0.000000 7 H 1.074757 0.000000 8 C 2.306493 3.319656 0.000000 9 H 3.358611 4.337010 1.074239 0.000000 10 C 1.474468 2.246053 1.354351 2.193571 0.000000 11 H 2.246059 2.638012 2.187204 2.690105 1.074758 12 C 4.379952 5.210643 3.163264 3.112014 3.859215 13 C 5.067527 5.913020 4.045101 4.090295 4.870149 14 C 4.870221 5.608312 4.418021 4.752274 5.068615 15 C 3.859928 4.413471 4.111421 4.741033 4.382289 16 C 3.051398 3.538395 3.395562 4.053127 3.360231 17 C 3.357737 4.004497 2.892768 3.250268 3.052038 18 H 6.032971 6.926734 4.744059 4.583579 5.715328 19 H 5.715988 6.427423 5.338567 5.668051 6.034172 20 H 2.799205 2.950474 3.830801 4.630557 3.402173 21 H 3.398445 3.918716 2.948242 3.216707 2.799092 22 O 4.171536 4.543950 4.891645 5.649121 5.024699 23 O 5.021736 5.885689 3.368814 2.929363 4.169659 11 12 13 14 15 11 H 0.000000 12 C 4.413016 0.000000 13 C 5.608434 1.501209 0.000000 14 C 5.914476 2.478215 1.333797 0.000000 15 C 5.213608 2.914900 2.478192 1.501196 0.000000 16 C 4.007865 2.476424 2.868943 2.539498 1.496204 17 C 3.539819 1.496189 2.539498 2.868972 2.476442 18 H 6.426748 2.198266 1.093024 2.138592 3.495217 19 H 6.928264 3.495239 2.138594 1.093023 2.198263 20 H 3.923687 3.491624 3.958085 3.506453 2.196313 21 H 2.951383 2.196308 3.506472 3.958125 3.491641 22 O 5.889382 4.118298 3.565659 2.371285 1.209831 23 O 4.541952 1.209828 2.371278 3.565667 4.118306 16 17 18 19 20 16 C 0.000000 17 C 1.335935 0.000000 18 H 3.956623 3.502953 0.000000 19 H 3.502960 3.956657 2.533279 0.000000 20 H 1.093499 2.138331 5.046405 4.366148 0.000000 21 H 2.138331 1.093501 4.366164 5.046454 2.527606 22 O 2.376804 3.570927 4.498195 2.601145 2.614363 23 O 3.570931 2.376801 2.601113 4.498194 4.502522 21 22 23 21 H 0.000000 22 O 4.502503 0.000000 23 O 2.614364 5.316384 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): 1.0783990 0.8396212 0.5859159 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 425.2700399229 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000226 0.000000 -0.000102 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) = 0.941329302788E-02 A.U. after 12 cycles NFock= 11 Conv=0.70D-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=9.28D-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=7.70D-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=2.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.83D-07 Max=4.91D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.78D-08 Max=9.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=2.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-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 0.002400245 0.000005943 -0.001559067 2 1 0.000113931 -0.000000178 -0.000157908 3 1 0.000190545 0.000001041 -0.000058798 4 6 0.002383398 -0.000002888 -0.001555361 5 1 0.000277023 0.000007520 -0.000179847 6 6 0.000739672 -0.000017505 -0.000396743 7 1 -0.000012051 0.000004724 0.000024162 8 6 0.002367855 0.000013720 -0.001545695 9 1 0.000274763 -0.000006061 -0.000178341 10 6 0.000729018 0.000020076 -0.000390602 11 1 -0.000013598 -0.000005029 0.000025303 12 6 -0.001162899 -0.000108610 0.000711592 13 6 -0.000011739 0.000002536 0.000413339 14 6 -0.000016127 -0.000001924 0.000414004 15 6 -0.001165222 0.000103025 0.000710912 16 6 -0.003185660 -0.000027366 0.001680992 17 6 -0.003187356 0.000009808 0.001682560 18 1 0.000077889 0.000000344 -0.000004062 19 1 0.000077093 0.000000057 -0.000003822 20 1 -0.000347079 -0.000003732 0.000192883 21 1 -0.000347601 0.000001735 0.000193394 22 8 -0.000092539 0.000434649 -0.000009950 23 8 -0.000089561 -0.000431888 -0.000008946 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187356 RMS 0.000906859 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000158( 1) 3 H 1 0.000199( 2) 2 0.000012( 23) 4 C 1 -0.000696( 3) 2 0.000321( 24) 3 0.000007( 44) 0 5 H 4 -0.000017( 4) 1 -0.000123( 25) 2 -0.000557( 45) 0 6 C 4 0.000105( 5) 1 -0.000555( 26) 2 0.001024( 46) 0 7 H 6 -0.000017( 6) 4 -0.000017( 27) 1 0.000033( 47) 0 8 C 1 0.001225( 7) 4 0.002343( 28) 6 0.000957( 48) 0 9 H 8 -0.000018( 8) 1 -0.000118( 29) 4 0.000552( 49) 0 10 C 8 0.000101( 9) 1 -0.000539( 30) 4 -0.001946( 50) 0 11 H 10 -0.000017( 10) 8 -0.000017( 31) 1 -0.000037( 51) 0 12 C 8 0.010169( 11) 1 0.018363( 32) 4 0.013146( 52) 0 13 C 12 0.002494( 12) 8 0.004143( 33) 1 -0.010299( 53) 0 14 C 13 -0.000545( 13) 12 0.003895( 34) 8 -0.035530( 54) 0 15 C 14 -0.002376( 14) 13 -0.003365( 35) 12 -0.042014( 55) 0 16 C 15 -0.001613( 15) 14 -0.005850( 36) 13 -0.028837( 56) 0 17 C 16 0.000030( 16) 15 -0.002610( 37) 14 -0.008772( 57) 0 18 H 13 0.000011( 17) 12 0.000015( 38) 8 -0.000144( 58) 0 19 H 14 0.000011( 18) 13 -0.000015( 39) 12 -0.000131( 59) 0 20 H 16 0.000062( 19) 15 -0.000258( 40) 14 0.000699( 60) 0 21 H 17 0.000061( 20) 16 -0.000064( 41) 15 0.000700( 61) 0 22 O 15 -0.000436( 21) 14 0.000043( 42) 13 0.000163( 62) 0 23 O 12 -0.000433( 22) 8 0.000112( 43) 1 0.000154( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.042014196 RMS 0.008702493 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 = 0.000000313 at pt 45 Maximum DWI gradient std dev = 0.003722611 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31064 NET REACTION COORDINATE UP TO THIS POINT = 5.59059 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.817730 0.005293 -0.704189 2 1 0 1.550761 0.003676 0.363477 3 1 0 2.926376 0.007150 -0.742784 4 6 0 1.259063 -1.176845 -1.470261 5 1 0 1.440153 -2.188407 -1.157509 6 6 0 0.565313 -0.732029 -2.544751 7 1 0 0.072898 -1.313607 -3.302604 8 6 0 1.255167 1.187300 -1.467596 9 1 0 1.432892 2.198743 -1.152556 10 6 0 0.562875 0.742629 -2.543081 11 1 0 0.068542 1.324299 -3.299615 12 6 0 -0.676898 1.453509 1.052242 13 6 0 -0.266257 0.663774 2.261033 14 6 0 -0.262623 -0.669976 2.259942 15 6 0 -0.668980 -1.459933 1.049861 16 6 0 -1.264778 -0.671734 -0.073923 17 6 0 -1.268337 0.663939 -0.072866 18 1 0 0.027785 1.263881 3.125946 19 1 0 0.034696 -1.269891 3.123867 20 1 0 -1.672159 -1.268385 -0.894735 21 1 0 -1.678785 1.259708 -0.892793 22 8 0 -0.519871 -2.659215 0.995293 23 8 0 -0.534424 2.653687 0.999728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100539 0.000000 3 H 1.109319 1.765260 0.000000 4 C 1.515396 2.200298 2.170484 0.000000 5 H 2.271647 2.670367 2.683528 1.074181 0.000000 6 C 2.345178 3.157556 3.060734 1.354134 2.193358 7 H 3.396424 4.166469 4.054555 2.187046 2.689998 8 C 1.515391 2.200265 2.170495 2.364150 3.394962 9 H 2.271642 2.670312 2.683559 3.394959 4.387158 10 C 2.345176 3.157538 3.060741 2.306513 3.358630 11 H 3.396421 4.166445 4.054564 3.319578 4.336938 12 C 3.377211 2.745702 4.277577 4.126710 4.756938 13 C 3.683632 2.708875 4.432491 4.431369 4.767934 14 C 3.683739 2.709013 4.432221 4.060401 4.109021 15 C 3.377470 2.746002 4.276972 3.185672 3.138726 16 C 3.218300 2.928269 4.298143 2.928254 3.284982 17 C 3.218104 2.928080 4.298346 3.424755 4.080225 18 H 4.411110 3.396883 4.994825 5.347739 5.679883 19 H 4.411272 3.397084 4.994360 4.755391 4.598821 20 H 3.719931 3.686251 4.774579 2.988590 3.256067 21 H 3.719510 3.685892 4.774822 3.860209 4.656968 22 O 3.930931 3.431865 4.691165 3.382452 2.949222 23 O 3.930643 3.431526 4.692296 4.898001 5.656721 6 7 8 9 10 6 C 0.000000 7 H 1.074731 0.000000 8 C 2.306509 3.319570 0.000000 9 H 3.358620 4.336922 1.074176 0.000000 10 C 1.474661 2.246121 1.354130 2.193344 0.000000 11 H 2.246127 2.637911 2.187039 2.689976 1.074732 12 C 4.388397 5.213810 3.186428 3.141293 3.868945 13 C 5.073000 5.914314 4.060971 4.110453 4.875776 14 C 4.875900 5.609702 4.432573 4.769640 5.074045 15 C 3.869697 4.417663 4.128894 4.759665 4.390669 16 C 3.075363 3.553274 3.427601 4.084178 3.381934 17 C 3.379529 4.017562 2.930401 3.289072 3.075954 18 H 6.035678 6.926163 4.755309 4.599334 5.718033 19 H 5.718748 6.426733 5.348726 5.681036 6.036846 20 H 2.831344 2.974071 3.863650 4.661415 3.428789 21 H 3.425195 3.936691 2.990605 3.260644 2.831231 22 O 4.174156 4.542461 4.900230 5.659177 5.026427 23 O 5.023527 5.883733 3.382398 2.951209 4.172254 11 12 13 14 15 11 H 0.000000 12 C 4.417130 0.000000 13 C 5.609741 1.501161 0.000000 14 C 5.915698 2.477772 1.333755 0.000000 15 C 5.216687 2.913454 2.477751 1.501150 0.000000 16 C 4.020818 2.475986 2.869258 2.539930 1.496370 17 C 3.554607 1.496358 2.539930 2.869282 2.475999 18 H 6.425975 2.198360 1.093007 2.138716 3.494964 19 H 6.927632 3.494983 2.138718 1.093007 2.198358 20 H 3.941509 3.491414 3.958367 3.506690 2.196478 21 H 2.974915 2.196473 3.506706 3.958400 3.491426 22 O 5.887346 4.116115 3.564922 2.371199 1.209747 23 O 4.540396 1.209745 2.371193 3.564933 4.116124 16 17 18 19 20 16 C 0.000000 17 C 1.335677 0.000000 18 H 3.956828 3.503179 0.000000 19 H 3.503182 3.956854 2.533783 0.000000 20 H 1.093474 2.138321 5.046589 4.366065 0.000000 21 H 2.138321 1.093476 4.366081 5.046627 2.528102 22 O 2.376592 3.569946 4.497810 2.601652 2.614265 23 O 3.569953 2.376590 2.601623 4.497814 4.501786 21 22 23 21 H 0.000000 22 O 4.501767 0.000000 23 O 2.614263 5.312923 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): 1.0753855 0.8328099 0.5839312 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 424.6707409262 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000223 0.000000 -0.000105 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) = 0.875337575536E-02 A.U. after 12 cycles NFock= 11 Conv=0.63D-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=9.25D-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=2.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.76D-07 Max=4.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.62D-08 Max=9.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.20D-08 Max=1.89D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=2.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002104268 0.000005297 -0.001381573 2 1 0.000121681 -0.000000094 -0.000132694 3 1 0.000169280 0.000000912 -0.000071861 4 6 0.001996272 0.000001174 -0.001318423 5 1 0.000228052 0.000007108 -0.000150623 6 6 0.000657495 -0.000013418 -0.000346827 7 1 -0.000006541 0.000004540 0.000021449 8 6 0.001983379 0.000008039 -0.001310324 9 1 0.000226151 -0.000005848 -0.000149329 10 6 0.000648843 0.000015552 -0.000341867 11 1 -0.000007760 -0.000004825 0.000022376 12 6 -0.000971013 -0.000085686 0.000597580 13 6 -0.000012760 0.000002624 0.000343060 14 6 -0.000015520 -0.000002160 0.000343371 15 6 -0.000972416 0.000081099 0.000596879 16 6 -0.002676938 -0.000029490 0.001450840 17 6 -0.002678521 0.000014868 0.001452200 18 1 0.000062390 -0.000000113 -0.000003785 19 1 0.000061885 0.000000439 -0.000003637 20 1 -0.000300249 -0.000001839 0.000174694 21 1 -0.000300628 0.000000092 0.000175118 22 8 -0.000160048 0.000355774 0.000016228 23 8 -0.000157302 -0.000354043 0.000017150 ------------------------------------------------------------------- Cartesian Forces: Max 0.002678521 RMS 0.000770627 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000133( 1) 3 H 1 0.000182( 2) 2 0.000051( 23) 4 C 1 -0.000593( 3) 2 0.000372( 24) 3 0.000006( 44) 0 5 H 4 -0.000015( 4) 1 -0.000098( 25) 2 -0.000461( 45) 0 6 C 4 0.000087( 5) 1 -0.000507( 26) 2 0.000999( 46) 0 7 H 6 -0.000016( 6) 4 -0.000016( 27) 1 0.000023( 47) 0 8 C 1 0.001045( 7) 4 0.001944( 28) 6 0.000765( 48) 0 9 H 8 -0.000016( 8) 1 -0.000094( 29) 4 0.000457( 49) 0 10 C 8 0.000084( 9) 1 -0.000494( 30) 4 -0.001736( 50) 0 11 H 10 -0.000017( 10) 8 -0.000016( 31) 1 -0.000026( 51) 0 12 C 8 0.008761( 11) 1 0.015942( 32) 4 0.011175( 52) 0 13 C 12 0.002180( 12) 8 0.003890( 33) 1 -0.008959( 53) 0 14 C 13 -0.000443( 13) 12 0.003450( 34) 8 -0.030573( 54) 0 15 C 14 -0.002075( 14) 13 -0.002892( 35) 12 -0.035738( 55) 0 16 C 15 -0.001436( 15) 14 -0.005182( 36) 13 -0.024407( 56) 0 17 C 16 0.000030( 16) 15 -0.002326( 37) 14 -0.007416( 57) 0 18 H 13 0.000008( 17) 12 0.000013( 38) 8 -0.000116( 58) 0 19 H 14 0.000008( 18) 13 -0.000012( 39) 12 -0.000106( 59) 0 20 H 16 0.000048( 19) 15 -0.000231( 40) 14 0.000612( 60) 0 21 H 17 0.000047( 20) 16 -0.000052( 41) 15 0.000615( 61) 0 22 O 15 -0.000358( 21) 14 0.000025( 42) 13 0.000306( 62) 0 23 O 12 -0.000356( 22) 8 0.000247( 43) 1 0.000253( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.035738133 RMS 0.007442791 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 = 0.000000290 at pt 45 Maximum DWI gradient std dev = 0.004092322 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31064 NET REACTION COORDINATE UP TO THIS POINT = 5.90122 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.832675 0.005330 -0.714040 2 1 0 1.561167 0.003668 0.352900 3 1 0 2.941052 0.007228 -0.749854 4 6 0 1.273093 -1.176873 -1.479273 5 1 0 1.459040 -2.188406 -1.169504 6 6 0 0.569883 -0.732100 -2.547377 7 1 0 0.071966 -1.313569 -3.301675 8 6 0 1.269106 1.187392 -1.476553 9 1 0 1.451618 2.198830 -1.164451 10 6 0 0.567387 0.742715 -2.545671 11 1 0 0.067502 1.324247 -3.298621 12 6 0 -0.683584 1.452824 1.056525 13 6 0 -0.266309 0.663756 2.263418 14 6 0 -0.262692 -0.669955 2.262328 15 6 0 -0.675675 -1.459278 1.054138 16 6 0 -1.283525 -0.671674 -0.063793 17 6 0 -1.287093 0.663776 -0.062727 18 1 0 0.033146 1.264125 3.126270 19 1 0 0.040022 -1.270105 3.124195 20 1 0 -1.697291 -1.268704 -0.881092 21 1 0 -1.703959 1.259890 -0.879122 22 8 0 -0.520914 -2.657571 0.995445 23 8 0 -0.535453 2.652051 0.999886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100946 0.000000 3 H 1.108957 1.766398 0.000000 4 C 1.515360 2.198527 2.171689 0.000000 5 H 2.271460 2.670830 2.682028 1.074120 0.000000 6 C 2.345116 3.152079 3.065964 1.353947 2.193163 7 H 3.396387 4.160379 4.060535 2.186902 2.689883 8 C 1.515356 2.198499 2.171699 2.364270 3.395051 9 H 2.271457 2.670784 2.682055 3.395048 4.387246 10 C 2.345114 3.152063 3.065972 2.306521 3.358624 11 H 3.396385 4.160356 4.060546 3.319499 4.336848 12 C 3.400250 2.762978 4.300085 4.144172 4.775416 13 C 3.701961 2.724970 4.449495 4.445830 4.785041 14 C 3.702073 2.725096 4.449247 4.076172 4.128865 15 C 3.400493 2.763224 4.299504 3.208678 3.167525 16 C 3.254514 2.953302 4.333433 2.965654 3.323362 17 C 3.254337 2.953146 4.333637 3.456753 4.111101 18 H 4.423896 3.408105 5.006001 5.357888 5.692699 19 H 4.424069 3.408292 5.005578 4.766663 4.614406 20 H 3.756558 3.709341 4.812427 3.031408 3.300222 21 H 3.756188 3.709045 4.812691 3.893691 4.688244 22 O 3.943700 3.439494 4.704512 3.396345 2.971084 23 O 3.943438 3.439235 4.705610 4.906906 5.666946 6 7 8 9 10 6 C 0.000000 7 H 1.074706 0.000000 8 C 2.306518 3.319491 0.000000 9 H 3.358615 4.336832 1.074116 0.000000 10 C 1.474818 2.246172 1.353943 2.193150 0.000000 11 H 2.246178 2.637822 2.186896 2.689861 1.074708 12 C 4.396951 5.217058 3.209351 3.169912 3.878789 13 C 5.078521 5.915615 4.076650 4.130134 4.881457 14 C 4.881629 5.611093 4.446951 4.786607 5.079521 15 C 3.879576 4.421912 4.146255 4.777998 4.399159 16 C 3.099510 3.568370 3.459472 4.114882 3.403835 17 C 3.401517 4.030846 2.967698 3.327270 3.100055 18 H 6.038482 6.925640 4.766494 4.614761 5.720857 19 H 5.721619 6.426097 5.358807 5.693733 6.039614 20 H 2.864355 2.998584 3.896985 4.692517 3.456211 21 H 3.452746 3.955422 3.033364 3.304647 2.864240 22 O 4.177184 4.541265 4.909041 5.669274 5.028504 23 O 5.025666 5.882051 3.396234 2.972914 4.175260 11 12 13 14 15 11 H 0.000000 12 C 4.421307 0.000000 13 C 5.611056 1.501112 0.000000 14 C 5.916927 2.477358 1.333717 0.000000 15 C 5.219850 2.912114 2.477340 1.501103 0.000000 16 C 4.033991 2.475588 2.869497 2.540264 1.496520 17 C 3.569616 1.496511 2.540266 2.869515 2.475597 18 H 6.425264 2.198444 1.092992 2.138828 3.494723 19 H 6.927047 3.494740 2.138830 1.092991 2.198442 20 H 3.960092 3.491228 3.958542 3.506803 2.196619 21 H 2.999365 2.196615 3.506818 3.958568 3.491237 22 O 5.885585 4.114067 3.564238 2.371137 1.209670 23 O 4.539138 1.209667 2.371132 3.564251 4.114078 16 17 18 19 20 16 C 0.000000 17 C 1.335456 0.000000 18 H 3.956949 3.503306 0.000000 19 H 3.503307 3.956969 2.534240 0.000000 20 H 1.093446 2.138332 5.046641 4.365843 0.000000 21 H 2.138333 1.093449 4.365858 5.046671 2.528603 22 O 2.376415 3.569049 4.497455 2.602170 2.614232 23 O 3.569058 2.376414 2.602144 4.497462 4.501140 21 22 23 21 H 0.000000 22 O 4.501122 0.000000 23 O 2.614229 5.309644 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): 1.0723788 0.8259990 0.5818843 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 424.0702364273 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000226 0.000000 -0.000109 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) = 0.819319652419E-02 A.U. after 12 cycles NFock= 11 Conv=0.54D-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=9.21D-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=7.61D-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= 53 RMS=9.45D-08 Max=9.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.19D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.22D-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 0.001825135 0.000004668 -0.001210183 2 1 0.000122622 -0.000000033 -0.000110745 3 1 0.000148459 0.000000793 -0.000077585 4 6 0.001662980 0.000004069 -0.001111162 5 1 0.000186656 0.000006521 -0.000125331 6 6 0.000581512 -0.000010624 -0.000301171 7 1 -0.000001939 0.000004372 0.000018882 8 6 0.001652305 0.000003698 -0.001104370 9 1 0.000185070 -0.000005443 -0.000124224 10 6 0.000574448 0.000012368 -0.000297159 11 1 -0.000002905 -0.000004636 0.000019643 12 6 -0.000810960 -0.000066933 0.000499626 13 6 -0.000004480 0.000002862 0.000279654 14 6 -0.000006006 -0.000002444 0.000279674 15 6 -0.000811726 0.000063180 0.000498915 16 6 -0.002236070 -0.000030425 0.001243569 17 6 -0.002237441 0.000018315 0.001244721 18 1 0.000051280 -0.000000541 -0.000004391 19 1 0.000050995 0.000000817 -0.000004320 20 1 -0.000255868 -0.000000045 0.000156578 21 1 -0.000256126 -0.000001462 0.000156922 22 8 -0.000210198 0.000287189 0.000035793 23 8 -0.000207742 -0.000286267 0.000036664 ------------------------------------------------------------------- Cartesian Forces: Max 0.002237441 RMS 0.000651338 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000111( 1) 3 H 1 0.000164( 2) 2 0.000074( 23) 4 C 1 -0.000503( 3) 2 0.000397( 24) 3 0.000005( 44) 0 5 H 4 -0.000014( 4) 1 -0.000078( 25) 2 -0.000380( 45) 0 6 C 4 0.000072( 5) 1 -0.000459( 26) 2 0.000953( 46) 0 7 H 6 -0.000016( 6) 4 -0.000014( 27) 1 0.000015( 47) 0 8 C 1 0.000887( 7) 4 0.001610( 28) 6 0.000612( 48) 0 9 H 8 -0.000014( 8) 1 -0.000075( 29) 4 0.000376( 49) 0 10 C 8 0.000069( 9) 1 -0.000449( 30) 4 -0.001541( 50) 0 11 H 10 -0.000016( 10) 8 -0.000014( 31) 1 -0.000017( 51) 0 12 C 8 0.007495( 11) 1 0.013720( 32) 4 0.009460( 52) 0 13 C 12 0.001889( 12) 8 0.003562( 33) 1 -0.007754( 53) 0 14 C 13 -0.000356( 13) 12 0.003028( 34) 8 -0.026172( 54) 0 15 C 14 -0.001798( 14) 13 -0.002466( 35) 12 -0.030219( 55) 0 16 C 15 -0.001268( 15) 14 -0.004552( 36) 13 -0.020514( 56) 0 17 C 16 0.000030( 16) 15 -0.002055( 37) 14 -0.006227( 57) 0 18 H 13 0.000005( 17) 12 0.000010( 38) 8 -0.000096( 58) 0 19 H 14 0.000005( 18) 13 -0.000009( 39) 12 -0.000088( 59) 0 20 H 16 0.000035( 19) 15 -0.000204( 40) 14 0.000529( 60) 0 21 H 17 0.000034( 20) 16 -0.000041( 41) 15 0.000532( 61) 0 22 O 15 -0.000290( 21) 14 0.000013( 42) 13 0.000414( 62) 0 23 O 12 -0.000288( 22) 8 0.000346( 43) 1 0.000327( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.030218943 RMS 0.006327813 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 = 0.000000266 at pt 45 Maximum DWI gradient std dev = 0.004624940 at pt 36 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31064 NET REACTION COORDINATE UP TO THIS POINT = 6.21186 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.847977 0.005369 -0.724187 2 1 0 1.573319 0.003664 0.342337 3 1 0 2.956080 0.007309 -0.758520 4 6 0 1.286933 -1.176888 -1.488208 5 1 0 1.477356 -2.188386 -1.181251 6 6 0 0.574644 -0.732156 -2.550093 7 1 0 0.071307 -1.313537 -3.300821 8 6 0 1.282858 1.187472 -1.485432 9 1 0 1.469773 2.198896 -1.176098 10 6 0 0.572092 0.742786 -2.548354 11 1 0 0.066740 1.324200 -3.297704 12 6 0 -0.690184 1.452194 1.060790 13 6 0 -0.266261 0.663741 2.265706 14 6 0 -0.262654 -0.669937 2.264616 15 6 0 -0.682280 -1.458679 1.058396 16 6 0 -1.302040 -0.671630 -0.053553 17 6 0 -1.305617 0.663631 -0.052479 18 1 0 0.038489 1.264346 3.126518 19 1 0 0.045344 -1.270295 3.124443 20 1 0 -1.722701 -1.269022 -0.867019 21 1 0 -1.729405 1.260070 -0.865024 22 8 0 -0.522442 -2.656032 0.995740 23 8 0 -0.536967 2.650516 1.000187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101323 0.000000 3 H 1.108637 1.767463 0.000000 4 C 1.515332 2.196956 2.172745 0.000000 5 H 2.271305 2.671256 2.680746 1.074062 0.000000 6 C 2.345049 3.147210 3.070469 1.353788 2.192994 7 H 3.396338 4.154956 4.065692 2.186776 2.689779 8 C 1.515329 2.196931 2.172754 2.364366 3.395110 9 H 2.271303 2.671218 2.680771 3.395108 4.387291 10 C 2.345048 3.147196 3.070477 2.306525 3.358607 11 H 3.396337 4.154935 4.065703 3.319426 4.336757 12 C 3.423697 2.781701 4.323520 4.161545 4.793620 13 C 3.720607 2.742099 4.467698 4.460067 4.801701 14 C 3.720718 2.742205 4.467467 4.091687 4.148170 15 C 3.423922 2.781891 4.322959 3.231470 3.195703 16 C 3.291000 2.980007 4.369156 3.002716 3.361145 17 C 3.290844 2.979884 4.369361 3.488573 4.141625 18 H 4.437026 3.420043 5.018566 5.367861 5.705135 19 H 4.437202 3.420204 5.018173 4.777742 4.629530 20 H 3.793971 3.734437 4.850957 3.074453 3.344299 21 H 3.793649 3.734201 4.851240 3.927521 4.719657 22 O 3.957283 3.448643 4.719209 3.410528 2.992854 23 O 3.957047 3.448463 4.720273 4.916070 5.677247 6 7 8 9 10 6 C 0.000000 7 H 1.074684 0.000000 8 C 2.306521 3.319419 0.000000 9 H 3.358598 4.336743 1.074059 0.000000 10 C 1.474945 2.246210 1.353786 2.192982 0.000000 11 H 2.246216 2.637743 2.186770 2.689759 1.074685 12 C 4.405639 5.220421 3.232061 3.197912 3.888768 13 C 5.084051 5.916909 4.092078 4.149280 4.887152 14 C 4.887367 5.612472 4.461102 4.803125 5.085003 15 C 3.889587 4.426255 4.163525 4.796055 4.407782 16 C 3.123831 3.583696 3.491165 4.145234 3.425927 17 C 3.423694 4.044359 3.004657 3.364869 3.124332 18 H 6.041308 6.925118 4.777494 4.629737 5.723716 19 H 5.724519 6.425463 5.368707 5.706044 6.042399 20 H 2.898062 3.023878 3.930672 4.723756 3.484298 21 H 3.480958 3.974812 3.076346 3.348567 2.897943 22 O 4.180650 4.540404 4.918114 5.679448 5.030961 23 O 5.028185 5.880679 3.410361 2.994526 4.178707 11 12 13 14 15 11 H 0.000000 12 C 4.425583 0.000000 13 C 5.612363 1.501063 0.000000 14 C 5.918148 2.476978 1.333683 0.000000 15 C 5.223126 2.910885 2.476961 1.501055 0.000000 16 C 4.047395 2.475228 2.869671 2.540518 1.496655 17 C 3.584857 1.496649 2.540520 2.869686 2.475235 18 H 6.424563 2.198519 1.092976 2.138928 3.494496 19 H 6.926459 3.494512 2.138930 1.092976 2.198517 20 H 3.979338 3.491068 3.958630 3.506818 2.196739 21 H 3.024596 2.196736 3.506831 3.958652 3.491075 22 O 5.884135 4.112164 3.563613 2.371099 1.209599 23 O 4.538221 1.209596 2.371095 3.563626 4.112175 16 17 18 19 20 16 C 0.000000 17 C 1.335265 0.000000 18 H 3.957003 3.503356 0.000000 19 H 3.503356 3.957018 2.534651 0.000000 20 H 1.093417 2.138360 5.046591 4.365518 0.000000 21 H 2.138361 1.093419 4.365533 5.046615 2.529102 22 O 2.376266 3.568233 4.497135 2.602696 2.614247 23 O 3.568243 2.376266 2.602671 4.497144 4.500578 21 22 23 21 H 0.000000 22 O 4.500561 0.000000 23 O 2.614242 5.306570 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): 1.0693754 0.8191988 0.5797783 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 423.4693681234 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000236 0.000000 -0.000114 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) = 0.772048629261E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-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=9.14D-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= 53 RMS=9.27D-08 Max=9.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.19D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.16D-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 0.001565873 0.000004066 -0.001047333 2 1 0.000118451 0.000000010 -0.000091944 3 1 0.000128362 0.000000686 -0.000077805 4 6 0.001377267 0.000006106 -0.000930235 5 1 0.000151876 0.000005858 -0.000103567 6 6 0.000511639 -0.000008714 -0.000259356 7 1 0.000001814 0.000004203 0.000016515 8 6 0.001368453 0.000000378 -0.000924545 9 1 0.000150563 -0.000004941 -0.000102629 10 6 0.000505841 0.000010116 -0.000256097 11 1 0.000001047 -0.000004447 0.000017145 12 6 -0.000677004 -0.000052166 0.000415454 13 6 0.000010382 0.000003184 0.000222309 14 6 0.000009699 -0.000002741 0.000222127 15 6 -0.000677361 0.000049105 0.000414751 16 6 -0.001855928 -0.000030466 0.001057774 17 6 -0.001857067 0.000020497 0.001058721 18 1 0.000043467 -0.000000953 -0.000005733 19 1 0.000043331 0.000001197 -0.000005720 20 1 -0.000214887 0.000001560 0.000138934 21 1 -0.000215051 -0.000002838 0.000139209 22 8 -0.000246447 0.000228324 0.000050588 23 8 -0.000244321 -0.000228022 0.000051435 ------------------------------------------------------------------- Cartesian Forces: Max 0.001857067 RMS 0.000547283 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000092( 1) 3 H 1 0.000144( 2) 2 0.000086( 23) 4 C 1 -0.000426( 3) 2 0.000402( 24) 3 0.000004( 44) 0 5 H 4 -0.000012( 4) 1 -0.000061( 25) 2 -0.000311( 45) 0 6 C 4 0.000057( 5) 1 -0.000414( 26) 2 0.000889( 46) 0 7 H 6 -0.000015( 6) 4 -0.000013( 27) 1 0.000007( 47) 0 8 C 1 0.000749( 7) 4 0.001330( 28) 6 0.000491( 48) 0 9 H 8 -0.000013( 8) 1 -0.000059( 29) 4 0.000308( 49) 0 10 C 8 0.000055( 9) 1 -0.000406( 30) 4 -0.001361( 50) 0 11 H 10 -0.000016( 10) 8 -0.000013( 31) 1 -0.000009( 51) 0 12 C 8 0.006364( 11) 1 0.011697( 32) 4 0.007971( 52) 0 13 C 12 0.001620( 12) 8 0.003182( 33) 1 -0.006678( 53) 0 14 C 13 -0.000282( 13) 12 0.002630( 34) 8 -0.022286( 54) 0 15 C 14 -0.001545( 14) 13 -0.002085( 35) 12 -0.025395( 55) 0 16 C 15 -0.001109( 15) 14 -0.003963( 36) 13 -0.017117( 56) 0 17 C 16 0.000028( 16) 15 -0.001798( 37) 14 -0.005192( 57) 0 18 H 13 0.000003( 17) 12 0.000007( 38) 8 -0.000082( 58) 0 19 H 14 0.000003( 18) 13 -0.000006( 39) 12 -0.000075( 59) 0 20 H 16 0.000023( 19) 15 -0.000178( 40) 14 0.000451( 60) 0 21 H 17 0.000023( 20) 16 -0.000031( 41) 15 0.000455( 61) 0 22 O 15 -0.000232( 21) 14 0.000003( 42) 13 0.000491( 62) 0 23 O 12 -0.000230( 22) 8 0.000420( 43) 1 0.000381( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025394560 RMS 0.005346498 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 = 0.000000242 at pt 45 Maximum DWI gradient std dev = 0.005331470 at pt 36 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31064 NET REACTION COORDINATE UP TO THIS POINT = 6.52250 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.863575 0.005410 -0.734577 2 1 0 1.587046 0.003664 0.331819 3 1 0 2.971408 0.007391 -0.768596 4 6 0 1.300597 -1.176894 -1.497056 5 1 0 1.495133 -2.188349 -1.192743 6 6 0 0.579608 -0.732200 -2.552898 7 1 0 0.070952 -1.313510 -3.300058 8 6 0 1.296434 1.187542 -1.494226 9 1 0 1.487389 2.198944 -1.187491 10 6 0 0.577001 0.742844 -2.551125 11 1 0 0.066286 1.324156 -3.296880 12 6 0 -0.696733 1.451620 1.065041 13 6 0 -0.266014 0.663729 2.267855 14 6 0 -0.262411 -0.669919 2.266762 15 6 0 -0.688833 -1.458134 1.062639 16 6 0 -1.320324 -0.671597 -0.043221 17 6 0 -1.323909 0.663499 -0.042139 18 1 0 0.044032 1.264547 3.126607 19 1 0 0.050877 -1.270463 3.124528 20 1 0 -1.748242 -1.269338 -0.852594 21 1 0 -1.754979 1.260245 -0.850577 22 8 0 -0.524514 -2.654609 0.996196 23 8 0 -0.539024 2.649094 1.000651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101667 0.000000 3 H 1.108358 1.768441 0.000000 4 C 1.515309 2.195576 2.173660 0.000000 5 H 2.271177 2.671639 2.679658 1.074007 0.000000 6 C 2.344980 3.142932 3.074319 1.353655 2.192848 7 H 3.396284 4.150183 4.070102 2.186666 2.689687 8 C 1.515306 2.195555 2.173668 2.364442 3.395146 9 H 2.271176 2.671608 2.679681 3.395145 4.387303 10 C 2.344980 3.142919 3.074327 2.306523 3.358581 11 H 3.396283 4.150164 4.070114 3.319359 4.336668 12 C 3.447510 2.801756 4.347790 4.178846 4.811574 13 C 3.739402 2.760028 4.486838 4.474004 4.817855 14 C 3.739508 2.760111 4.486617 4.106865 4.166865 15 C 3.447713 2.801888 4.347246 3.254069 3.223301 16 C 3.327690 3.008227 4.405242 3.039438 3.398343 17 C 3.327552 3.008137 4.405448 3.520208 4.171801 18 H 4.450269 3.432427 5.032154 5.377532 5.717077 19 H 4.450439 3.432555 5.031781 4.788485 4.644052 20 H 3.831988 3.761318 4.890010 3.117579 3.388181 21 H 3.831710 3.761142 4.890307 3.961582 4.751117 22 O 3.971680 3.459263 4.735210 3.425051 3.014602 23 O 3.971469 3.459164 4.736239 4.925539 5.687674 6 7 8 9 10 6 C 0.000000 7 H 1.074663 0.000000 8 C 2.306520 3.319352 0.000000 9 H 3.358573 4.336654 1.074004 0.000000 10 C 1.475047 2.246237 1.353652 2.192836 0.000000 11 H 2.246243 2.637672 2.186661 2.689667 1.074665 12 C 4.414477 5.223924 3.254582 3.225335 3.898900 13 C 5.089534 5.918165 4.107174 4.167820 4.892801 14 C 4.893056 5.613807 4.474952 4.819133 5.090437 15 C 3.899748 4.430724 4.180723 4.813860 4.416552 16 C 3.148316 3.599262 3.522674 4.175238 3.448198 17 C 3.446051 4.058108 3.041279 3.401885 3.148772 18 H 6.044056 6.924531 4.788166 4.644116 5.726506 19 H 5.727342 6.424762 5.378298 5.717855 6.045101 20 H 2.932309 3.049836 3.964594 4.755045 3.512925 21 H 3.509706 3.994772 3.119405 3.392288 2.932183 22 O 4.184593 4.539926 4.927493 5.689748 5.033837 23 O 5.031123 5.879660 3.424829 3.016115 4.182632 11 12 13 14 15 11 H 0.000000 12 C 4.429989 0.000000 13 C 5.613631 1.501016 0.000000 14 C 5.919331 2.476630 1.333654 0.000000 15 C 5.226542 2.909765 2.476615 1.501009 0.000000 16 C 4.061036 2.474906 2.869797 2.540709 1.496779 17 C 3.600340 1.496774 2.540711 2.869809 2.474910 18 H 6.423801 2.198586 1.092962 2.139019 3.494287 19 H 6.925804 3.494301 2.139021 1.092962 2.198585 20 H 3.999157 3.490932 3.958655 3.506762 2.196841 21 H 3.050490 2.196839 3.506774 3.958673 3.490938 22 O 5.883037 4.110416 3.563048 2.371082 1.209533 23 O 4.537690 1.209531 2.371079 3.563061 4.110427 16 17 18 19 20 16 C 0.000000 17 C 1.335101 0.000000 18 H 3.957010 3.503351 0.000000 19 H 3.503351 3.957022 2.535020 0.000000 20 H 1.093386 2.138400 5.046470 4.365127 0.000000 21 H 2.138402 1.093389 4.365140 5.046490 2.529593 22 O 2.376140 3.567494 4.496852 2.603215 2.614291 23 O 3.567505 2.376141 2.603193 4.496862 4.500093 21 22 23 21 H 0.000000 22 O 4.500078 0.000000 23 O 2.614286 5.303726 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): 1.0663693 0.8124208 0.5776182 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 422.8690352843 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000252 0.000000 -0.000121 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) = 0.732418717928E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=3.54D-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=2.74D-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= 51 RMS=9.07D-08 Max=9.71D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.18D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.17D-09 Max=2.11D-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 0.001328498 0.000003502 -0.000894894 2 1 0.000110655 0.000000037 -0.000076026 3 1 0.000109285 0.000000588 -0.000074106 4 6 0.001133390 0.000007505 -0.000772695 5 1 0.000122820 0.000005182 -0.000084935 6 6 0.000447548 -0.000007415 -0.000220910 7 1 0.000004766 0.000004031 0.000014400 8 6 0.001126132 -0.000002147 -0.000767935 9 1 0.000121738 -0.000004408 -0.000084142 10 6 0.000442767 0.000008517 -0.000218259 11 1 0.000004156 -0.000004257 0.000014926 12 6 -0.000564243 -0.000040900 0.000343058 13 6 0.000029302 0.000003584 0.000170363 14 6 0.000029129 -0.000003081 0.000170058 15 6 -0.000564356 0.000038407 0.000342396 16 6 -0.001529534 -0.000029806 0.000892169 17 6 -0.001530455 0.000021667 0.000892947 18 1 0.000038008 -0.000001376 -0.000007661 19 1 0.000037961 0.000001602 -0.000007686 20 1 -0.000177849 0.000002931 0.000122106 21 1 -0.000177940 -0.000004000 0.000122321 22 8 -0.000271769 0.000177806 0.000061832 23 8 -0.000270008 -0.000177968 0.000062673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001530455 RMS 0.000456888 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000076( 1) 3 H 1 0.000125( 2) 2 0.000089( 23) 4 C 1 -0.000361( 3) 2 0.000390( 24) 3 0.000004( 44) 0 5 H 4 -0.000011( 4) 1 -0.000048( 25) 2 -0.000253( 45) 0 6 C 4 0.000044( 5) 1 -0.000370( 26) 2 0.000813( 46) 0 7 H 6 -0.000015( 6) 4 -0.000011( 27) 1 0.000002( 47) 0 8 C 1 0.000630( 7) 4 0.001098( 28) 6 0.000396( 48) 0 9 H 8 -0.000011( 8) 1 -0.000046( 29) 4 0.000250( 49) 0 10 C 8 0.000042( 9) 1 -0.000364( 30) 4 -0.001193( 50) 0 11 H 10 -0.000015( 10) 8 -0.000011( 31) 1 -0.000003( 51) 0 12 C 8 0.005357( 11) 1 0.009871( 32) 4 0.006681( 52) 0 13 C 12 0.001373( 12) 8 0.002772( 33) 1 -0.005725( 53) 0 14 C 13 -0.000220( 13) 12 0.002260( 34) 8 -0.018873( 54) 0 15 C 14 -0.001316( 14) 13 -0.001744( 35) 12 -0.021200( 55) 0 16 C 15 -0.000960( 15) 14 -0.003417( 36) 13 -0.014169( 56) 0 17 C 16 0.000027( 16) 15 -0.001558( 37) 14 -0.004294( 57) 0 18 H 13 0.000000( 17) 12 0.000004( 38) 8 -0.000073( 58) 0 19 H 14 0.000000( 18) 13 -0.000004( 39) 12 -0.000067( 59) 0 20 H 16 0.000014( 19) 15 -0.000153( 40) 14 0.000380( 60) 0 21 H 17 0.000013( 20) 16 -0.000023( 41) 15 0.000385( 61) 0 22 O 15 -0.000181( 21) 14 -0.000006( 42) 13 0.000547( 62) 0 23 O 12 -0.000180( 22) 8 0.000473( 43) 1 0.000418( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021199871 RMS 0.004487286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000218 at pt 68 Maximum DWI gradient std dev = 0.006227034 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31064 NET REACTION COORDINATE UP TO THIS POINT = 6.83314 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879409 0.005451 -0.745151 2 1 0 1.602163 0.003666 0.321377 3 1 0 2.986978 0.007476 -0.779884 4 6 0 1.314098 -1.176893 -1.505803 5 1 0 1.512410 -2.188301 -1.203971 6 6 0 0.584786 -0.732234 -2.555783 7 1 0 0.070931 -1.313488 -3.299394 8 6 0 1.309848 1.187603 -1.502919 9 1 0 1.504506 2.198980 -1.198620 10 6 0 0.582124 0.742892 -2.553976 11 1 0 0.066167 1.324116 -3.296155 12 6 0 -0.703261 1.451102 1.069277 13 6 0 -0.265452 0.663720 2.269806 14 6 0 -0.261850 -0.669903 2.268709 15 6 0 -0.695362 -1.457645 1.066865 16 6 0 -1.338376 -0.671574 -0.032821 17 6 0 -1.341970 0.663380 -0.031731 18 1 0 0.050014 1.264728 3.126432 19 1 0 0.056858 -1.270610 3.124345 20 1 0 -1.773795 -1.269646 -0.837897 21 1 0 -1.780559 1.260414 -0.835858 22 8 0 -0.527209 -2.653322 0.996840 23 8 0 -0.541706 2.647805 1.001303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101975 0.000000 3 H 1.108116 1.769323 0.000000 4 C 1.515290 2.194376 2.174445 0.000000 5 H 2.271069 2.671978 2.678738 1.073954 0.000000 6 C 2.344913 3.139213 3.077583 1.353542 2.192719 7 H 3.396226 4.146028 4.073844 2.186571 2.689602 8 C 1.515288 2.194359 2.174453 2.364502 3.395163 9 H 2.271069 2.671952 2.678759 3.395163 4.387291 10 C 2.344913 3.139202 3.077590 2.306518 3.358547 11 H 3.396226 4.146012 4.073856 3.319298 4.336581 12 C 3.471633 2.823013 4.372793 4.196085 4.829297 13 C 3.758153 2.778495 4.506614 4.487545 4.833420 14 C 3.758250 2.778551 4.506401 4.121601 4.184858 15 C 3.471814 2.823084 4.372264 3.276488 3.250356 16 C 3.364508 3.037792 4.441610 3.075816 3.434973 17 C 3.364389 3.037733 4.441816 3.551646 4.201633 18 H 4.463363 3.444964 5.046360 5.386745 5.728386 19 H 4.463521 3.445051 5.046000 4.798719 4.657801 20 H 3.870448 3.789767 4.929439 3.160662 3.431775 21 H 3.870210 3.789646 4.929746 3.995772 4.782551 22 O 3.986906 3.471321 4.752484 3.439982 3.036422 23 O 3.986719 3.471302 4.753480 4.935372 5.698293 6 7 8 9 10 6 C 0.000000 7 H 1.074644 0.000000 8 C 2.306515 3.319291 0.000000 9 H 3.358540 4.336568 1.073952 0.000000 10 C 1.475129 2.246256 1.353540 2.192709 0.000000 11 H 2.246262 2.637610 2.186567 2.689584 1.074646 12 C 4.423469 5.227583 3.276925 3.252217 3.909187 13 C 5.094890 5.919333 4.121830 4.185660 4.898319 14 C 4.898612 5.615044 4.488401 4.834550 5.095741 15 C 3.910062 4.435337 4.197857 4.831433 4.425475 16 C 3.172944 3.615066 3.553987 4.204896 3.470629 17 C 3.468568 4.072090 3.077555 3.438331 3.173355 18 H 6.046603 6.923791 4.798335 4.657729 5.729092 19 H 5.729958 6.423898 5.387427 5.729028 6.047597 20 H 2.966959 3.076346 3.998648 4.786308 3.541976 21 H 3.538876 4.015221 3.162418 3.435718 2.966822 22 O 4.189062 4.539885 4.937235 5.700241 5.037181 23 O 5.034531 5.879044 3.439705 3.037776 4.187087 11 12 13 14 15 11 H 0.000000 12 C 4.434540 0.000000 13 C 5.614804 1.500972 0.000000 14 C 5.920424 2.476316 1.333628 0.000000 15 C 5.230112 2.908759 2.476303 1.500966 0.000000 16 C 4.074908 2.474621 2.869890 2.540856 1.496892 17 C 3.616060 1.496888 2.540858 2.869900 2.474623 18 H 6.422882 2.198646 1.092949 2.139099 3.494097 19 H 6.924992 3.494110 2.139101 1.092949 2.198645 20 H 4.019465 3.490821 3.958639 3.506661 2.196926 21 H 3.076933 2.196924 3.506671 3.958654 3.490825 22 O 5.882340 4.108837 3.562546 2.371080 1.209472 23 O 4.537599 1.209470 2.371078 3.562558 4.108847 16 17 18 19 20 16 C 0.000000 17 C 1.334959 0.000000 18 H 3.956990 3.503317 0.000000 19 H 3.503315 3.957000 2.535348 0.000000 20 H 1.093356 2.138449 5.046309 4.364706 0.000000 21 H 2.138451 1.093358 4.364718 5.046325 2.530070 22 O 2.376030 3.566834 4.496607 2.603710 2.614344 23 O 3.566844 2.376031 2.603691 4.496617 4.499680 21 22 23 21 H 0.000000 22 O 4.499667 0.000000 23 O 2.614340 5.301149 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): 1.0633499 0.8056793 0.5754106 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 422.2702258696 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000274 0.000000 -0.000128 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) = 0.699434054957E-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=9.21D-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= 51 RMS=8.87D-08 Max=9.75D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.17D-08 Max=1.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.06D-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 0.001114141 0.000002982 -0.000754221 2 1 0.000100497 0.000000054 -0.000062655 3 1 0.000091497 0.000000499 -0.000067800 4 6 0.000926133 0.000008427 -0.000635936 5 1 0.000098671 0.000004526 -0.000069058 6 6 0.000388820 -0.000006510 -0.000185404 7 1 0.000006953 0.000003854 0.000012584 8 6 0.000920172 -0.000004052 -0.000631955 9 1 0.000097785 -0.000003876 -0.000068388 10 6 0.000384867 0.000007349 -0.000183251 11 1 0.000006467 -0.000004064 0.000013027 12 6 -0.000468772 -0.000032567 0.000280856 13 6 0.000050105 0.000004120 0.000123301 14 6 0.000050202 -0.000003537 0.000122951 15 6 -0.000468756 0.000030547 0.000280243 16 6 -0.001250345 -0.000028600 0.000745475 17 6 -0.001251078 0.000022017 0.000746119 18 1 0.000034150 -0.000001850 -0.000010061 19 1 0.000034146 0.000002063 -0.000010108 20 1 -0.000144957 0.000004059 0.000106340 21 1 -0.000144999 -0.000004938 0.000106509 22 8 -0.000288544 0.000134197 0.000070297 23 8 -0.000287155 -0.000134701 0.000071134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001251078 RMS 0.000378742 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000063( 1) 3 H 1 0.000106( 2) 2 0.000086( 23) 4 C 1 -0.000305( 3) 2 0.000367( 24) 3 0.000003( 44) 0 5 H 4 -0.000009( 4) 1 -0.000038( 25) 2 -0.000204( 45) 0 6 C 4 0.000032( 5) 1 -0.000329( 26) 2 0.000730( 46) 0 7 H 6 -0.000014( 6) 4 -0.000010( 27) 1 -0.000003( 47) 0 8 C 1 0.000527( 7) 4 0.000906( 28) 6 0.000321( 48) 0 9 H 8 -0.000009( 8) 1 -0.000036( 29) 4 0.000202( 49) 0 10 C 8 0.000030( 9) 1 -0.000324( 30) 4 -0.001038( 50) 0 11 H 10 -0.000014( 10) 8 -0.000010( 31) 1 0.000002( 51) 0 12 C 8 0.004466( 11) 1 0.008235( 32) 4 0.005562( 52) 0 13 C 12 0.001147( 12) 8 0.002351( 33) 1 -0.004889( 53) 0 14 C 13 -0.000168( 13) 12 0.001918( 34) 8 -0.015890( 54) 0 15 C 14 -0.001109( 14) 13 -0.001440( 35) 12 -0.017570( 55) 0 16 C 15 -0.000822( 15) 14 -0.002917( 36) 13 -0.011625( 56) 0 17 C 16 0.000024( 16) 15 -0.001336( 37) 14 -0.003520( 57) 0 18 H 13 -0.000003( 17) 12 0.000001( 38) 8 -0.000067( 58) 0 19 H 14 -0.000003( 18) 13 -0.000001( 39) 12 -0.000061( 59) 0 20 H 16 0.000006( 19) 15 -0.000131( 40) 14 0.000316( 60) 0 21 H 17 0.000005( 20) 16 -0.000016( 41) 15 0.000321( 61) 0 22 O 15 -0.000138( 21) 14 -0.000013( 42) 13 0.000584( 62) 0 23 O 12 -0.000137( 22) 8 0.000509( 43) 1 0.000442( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.017570181 RMS 0.003738673 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 = 0.000000195 at pt 68 Maximum DWI gradient std dev = 0.007345794 at pt 36 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31063 NET REACTION COORDINATE UP TO THIS POINT = 7.14378 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.895420 0.005493 -0.755842 2 1 0 1.618478 0.003672 0.311044 3 1 0 3.002730 0.007562 -0.792178 4 6 0 1.327451 -1.176884 -1.514426 5 1 0 1.529228 -2.188245 -1.214920 6 6 0 0.590185 -0.732260 -2.558729 7 1 0 0.071268 -1.313470 -3.298827 8 6 0 1.323113 1.187657 -1.511489 9 1 0 1.521164 2.199005 -1.209470 10 6 0 0.587470 0.742931 -2.556889 11 1 0 0.066407 1.324079 -3.295528 12 6 0 -0.709790 1.450647 1.073488 13 6 0 -0.264436 0.663714 2.271482 14 6 0 -0.260832 -0.669887 2.270379 15 6 0 -0.701891 -1.457218 1.071066 16 6 0 -1.356190 -0.671560 -0.022381 17 6 0 -1.359790 0.663271 -0.021283 18 1 0 0.056704 1.264891 3.125864 19 1 0 0.063552 -1.270733 3.123768 20 1 0 -1.799250 -1.269942 -0.823006 21 1 0 -1.806038 1.260572 -0.820947 22 8 0 -0.530636 -2.652199 0.997706 23 8 0 -0.545119 2.646674 1.002179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102247 0.000000 3 H 1.107908 1.770104 0.000000 4 C 1.515274 2.193343 2.175113 0.000000 5 H 2.270977 2.672271 2.677963 1.073903 0.000000 6 C 2.344849 3.136014 3.080327 1.353447 2.192605 7 H 3.396169 4.142450 4.076994 2.186489 2.689525 8 C 1.515272 2.193328 2.175120 2.364547 3.395166 9 H 2.270978 2.672250 2.677984 3.395166 4.387261 10 C 2.344849 3.136005 3.080334 2.306511 3.358509 11 H 3.396169 4.142435 4.077005 3.319243 4.336496 12 C 3.496004 2.845328 4.398410 4.213261 4.846808 13 C 3.776629 2.797202 4.526690 4.500556 4.848289 14 C 3.776715 2.797227 4.526481 4.135752 4.202028 15 C 3.496161 2.845337 4.397895 3.298725 3.276893 16 C 3.401372 3.068511 4.478167 3.111828 3.471040 17 C 3.401271 3.068484 4.478372 3.582863 4.231116 18 H 4.476003 3.457314 5.060731 5.395309 5.738892 19 H 4.476144 3.457357 5.060379 4.808231 4.670573 20 H 3.909199 3.819559 4.969103 3.203589 3.475004 21 H 3.908997 3.819492 4.969418 4.029995 4.813892 22 O 4.002999 3.484801 4.771025 3.455408 3.058432 23 O 4.002838 3.484865 4.771987 4.945646 5.709194 6 7 8 9 10 6 C 0.000000 7 H 1.074627 0.000000 8 C 2.306508 3.319236 0.000000 9 H 3.358502 4.336483 1.073901 0.000000 10 C 1.475194 2.246268 1.353446 2.192596 0.000000 11 H 2.246274 2.637555 2.186485 2.689508 1.074629 12 C 4.432608 5.231398 3.299085 3.278581 3.919615 13 C 5.100005 5.920328 4.135903 4.202678 4.903589 14 C 4.903917 5.616097 4.501320 4.849268 5.100803 15 C 3.920515 4.440090 4.214925 4.848792 4.434542 16 C 3.197674 3.631085 3.585079 4.234204 3.493183 17 C 3.491209 4.086285 3.113465 3.474214 3.198041 18 H 6.048786 6.922774 4.807785 4.670367 5.731303 19 H 5.732195 6.422741 5.395904 5.739395 6.049727 20 H 3.001872 3.103293 4.032736 4.817478 3.571336 21 H 3.568354 4.036069 3.205270 3.478776 3.001721 22 O 4.194118 4.540338 4.947417 5.711014 5.041052 23 O 5.038469 5.878888 3.455075 3.059627 4.192131 11 12 13 14 15 11 H 0.000000 12 C 4.439235 0.000000 13 C 5.615794 1.500930 0.000000 14 C 5.921344 2.476040 1.333606 0.000000 15 C 5.233836 2.907876 2.476029 1.500925 0.000000 16 C 4.088991 2.474373 2.869963 2.540976 1.496994 17 C 3.631995 1.496992 2.540979 2.869971 2.474375 18 H 6.421672 2.198696 1.092938 2.139170 3.493929 19 H 6.923902 3.493940 2.139171 1.092938 2.198696 20 H 4.040172 3.490733 3.958602 3.506541 2.196993 21 H 3.103810 2.196992 3.506550 3.958615 3.490736 22 O 5.882100 4.107454 3.562113 2.371087 1.209417 23 O 4.538007 1.209415 2.371085 3.562124 4.107463 16 17 18 19 20 16 C 0.000000 17 C 1.334836 0.000000 18 H 3.956963 3.503275 0.000000 19 H 3.503274 3.956971 2.535634 0.000000 20 H 1.093327 2.138503 5.046139 4.364293 0.000000 21 H 2.138505 1.093329 4.364304 5.046152 2.530523 22 O 2.375930 3.566255 4.496400 2.604159 2.614384 23 O 3.566264 2.375932 2.604142 4.496410 4.499336 21 22 23 21 H 0.000000 22 O 4.499324 0.000000 23 O 2.614381 5.298895 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): 1.0603008 0.7989934 0.5731645 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 421.6741382670 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000303 0.000001 -0.000138 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) = 0.672196983061E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-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=9.54D-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=7.48D-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=2.69D-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= 50 RMS=8.66D-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=2.14D-09 Max=2.01D-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 0.000923174 0.000002507 -0.000626187 2 1 0.000089020 0.000000062 -0.000051470 3 1 0.000075226 0.000000421 -0.000059968 4 6 0.000750815 0.000008968 -0.000517661 5 1 0.000078683 0.000003933 -0.000055592 6 6 0.000335042 -0.000005897 -0.000152467 7 1 0.000008436 0.000003665 0.000011091 8 6 0.000745936 -0.000005444 -0.000514336 9 1 0.000077965 -0.000003391 -0.000055028 10 6 0.000331763 0.000006506 -0.000150722 11 1 0.000008051 -0.000003861 0.000011466 12 6 -0.000387514 -0.000026596 0.000227644 13 6 0.000071021 0.000004887 0.000080750 14 6 0.000071217 -0.000004213 0.000080406 15 6 -0.000387452 0.000024967 0.000227087 16 6 -0.001012477 -0.000026945 0.000616350 17 6 -0.001013054 0.000021680 0.000616873 18 1 0.000031296 -0.000002415 -0.000012878 19 1 0.000031307 0.000002620 -0.000012933 20 1 -0.000116190 0.000004950 0.000091796 21 1 -0.000116198 -0.000005662 0.000091928 22 8 -0.000298546 0.000096461 0.000076507 23 8 -0.000297521 -0.000097204 0.000077345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013054 RMS 0.000311606 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000051( 1) 3 H 1 0.000089( 2) 2 0.000079( 23) 4 C 1 -0.000258( 3) 2 0.000336( 24) 3 0.000003( 44) 0 5 H 4 -0.000008( 4) 1 -0.000030( 25) 2 -0.000163( 45) 0 6 C 4 0.000020( 5) 1 -0.000290( 26) 2 0.000644( 46) 0 7 H 6 -0.000013( 6) 4 -0.000009( 27) 1 -0.000006( 47) 0 8 C 1 0.000439( 7) 4 0.000748( 28) 6 0.000260( 48) 0 9 H 8 -0.000008( 8) 1 -0.000028( 29) 4 0.000161( 49) 0 10 C 8 0.000019( 9) 1 -0.000286( 30) 4 -0.000894( 50) 0 11 H 10 -0.000013( 10) 8 -0.000009( 31) 1 0.000005( 51) 0 12 C 8 0.003682( 11) 1 0.006783( 32) 4 0.004592( 52) 0 13 C 12 0.000942( 12) 8 0.001934( 33) 1 -0.004159( 53) 0 14 C 13 -0.000124( 13) 12 0.001605( 34) 8 -0.013295( 54) 0 15 C 14 -0.000925( 14) 13 -0.001170( 35) 12 -0.014444( 55) 0 16 C 15 -0.000697( 15) 14 -0.002463( 36) 13 -0.009441( 56) 0 17 C 16 0.000022( 16) 15 -0.001133( 37) 14 -0.002857( 57) 0 18 H 13 -0.000006( 17) 12 -0.000002( 38) 8 -0.000063( 58) 0 19 H 14 -0.000006( 18) 13 0.000002( 39) 12 -0.000058( 59) 0 20 H 16 -0.000001( 19) 15 -0.000110( 40) 14 0.000260( 60) 0 21 H 17 -0.000001( 20) 16 -0.000011( 41) 15 0.000265( 61) 0 22 O 15 -0.000100( 21) 14 -0.000019( 42) 13 0.000607( 62) 0 23 O 12 -0.000099( 22) 8 0.000533( 43) 1 0.000456( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.014444225 RMS 0.003089690 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 = 0.000000173 at pt 68 Maximum DWI gradient std dev = 0.008754021 at pt 36 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31062 NET REACTION COORDINATE UP TO THIS POINT = 7.45440 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.911549 0.005535 -0.766571 2 1 0 1.635794 0.003679 0.300866 3 1 0 3.018602 0.007649 -0.805256 4 6 0 1.340663 -1.176871 -1.522889 5 1 0 1.545626 -2.188183 -1.225565 6 6 0 0.595808 -0.732280 -2.561702 7 1 0 0.071979 -1.313456 -3.298336 8 6 0 1.336238 1.187705 -1.519897 9 1 0 1.537399 2.199022 -1.220014 10 6 0 0.593039 0.742962 -2.559829 11 1 0 0.067021 1.324044 -3.294978 12 6 0 -0.716336 1.450262 1.077656 13 6 0 -0.262794 0.663712 2.272776 14 6 0 -0.259186 -0.669870 2.271668 15 6 0 -0.708436 -1.456861 1.075222 16 6 0 -1.373741 -0.671553 -0.011943 17 6 0 -1.377348 0.663171 -0.010837 18 1 0 0.064412 1.265033 3.124742 19 1 0 0.071267 -1.270830 3.122634 20 1 0 -1.824502 -1.270219 -0.808007 21 1 0 -1.831311 1.260713 -0.805929 22 8 0 -0.534932 -2.651277 0.998839 23 8 0 -0.549404 2.645742 1.003325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102482 0.000000 3 H 1.107731 1.770785 0.000000 4 C 1.515260 2.192460 2.175676 0.000000 5 H 2.270898 2.672523 2.677312 1.073854 0.000000 6 C 2.344790 3.133289 3.082617 1.353368 2.192503 7 H 3.396114 4.139397 4.079627 2.186418 2.689453 8 C 1.515258 2.192448 2.175682 2.364582 3.395158 9 H 2.270900 2.672506 2.677332 3.395158 4.387217 10 C 2.344791 3.133281 3.082624 2.306501 3.358466 11 H 3.396114 4.139384 4.079637 3.319192 4.336413 12 C 3.520539 2.868540 4.424506 4.230355 4.864112 13 C 3.794549 2.815797 4.546676 4.512859 4.862312 14 C 3.794623 2.815791 4.546470 4.149124 4.218206 15 C 3.520672 2.868487 4.424003 3.320750 3.302915 16 C 3.438174 3.100175 4.514791 3.147426 3.506529 17 C 3.438090 3.100179 4.514996 3.613812 4.260230 18 H 4.487825 3.469083 5.074756 5.402980 5.748380 19 H 4.487947 3.469077 5.074408 4.816749 4.682105 20 H 3.948081 3.850462 5.008854 3.246235 3.517780 21 H 3.947914 3.850447 5.009175 4.064144 4.845068 22 O 4.020024 3.499715 4.790851 3.471432 3.080771 23 O 4.019890 3.499862 4.791781 4.956458 5.720483 6 7 8 9 10 6 C 0.000000 7 H 1.074612 0.000000 8 C 2.306498 3.319186 0.000000 9 H 3.358460 4.336401 1.073852 0.000000 10 C 1.475245 2.246274 1.353366 2.192494 0.000000 11 H 2.246280 2.637506 2.186415 2.689437 1.074613 12 C 4.441862 5.235349 3.321035 3.304429 3.930144 13 C 5.104721 5.921027 4.149198 4.218703 4.908443 14 C 4.908806 5.616833 4.513527 4.863137 5.105462 15 C 3.931068 4.444955 4.231910 4.865940 4.443721 16 C 3.222434 3.647262 3.615902 4.263141 3.515793 17 C 3.513907 4.100640 3.148959 3.509515 3.222755 18 H 6.050396 6.921314 4.816243 4.681766 5.732919 19 H 5.733835 6.421111 5.403484 5.748740 6.051280 20 H 3.036895 3.130535 4.066750 4.848480 3.600873 21 H 3.598009 4.057210 3.247837 3.521377 3.036726 22 O 4.199831 4.541345 4.958134 5.722174 5.045523 23 O 5.043011 5.879255 3.471046 3.081808 4.197834 11 12 13 14 15 11 H 0.000000 12 C 4.444041 0.000000 13 C 5.616467 1.500892 0.000000 14 C 5.921963 2.475805 1.333587 0.000000 15 C 5.237692 2.907135 2.475795 1.500887 0.000000 16 C 4.103232 2.474167 2.870031 2.541085 1.497087 17 C 3.648086 1.497086 2.541087 2.870038 2.474168 18 H 6.419992 2.198736 1.092930 2.139229 3.493785 19 H 6.922364 3.493795 2.139231 1.092930 2.198736 20 H 4.061168 3.490669 3.958566 3.506427 2.197042 21 H 3.130981 2.197041 3.506435 3.958577 3.490671 22 O 5.882380 4.106306 3.561759 2.371098 1.209367 23 O 4.538972 1.209365 2.371096 3.561770 4.106314 16 17 18 19 20 16 C 0.000000 17 C 1.334729 0.000000 18 H 3.956948 3.503251 0.000000 19 H 3.503249 3.956955 2.535874 0.000000 20 H 1.093300 2.138556 5.045990 4.363929 0.000000 21 H 2.138559 1.093302 4.363938 5.046000 2.530941 22 O 2.375835 3.565765 4.496239 2.604538 2.614385 23 O 3.565774 2.375837 2.604523 4.496248 4.499060 21 22 23 21 H 0.000000 22 O 4.499050 0.000000 23 O 2.614381 5.297041 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): 1.0571996 0.7923906 0.5708925 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 421.0824149908 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000339 0.000001 -0.000148 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) = 0.649896354474E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=4.77D-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=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.46D-08 Max=9.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 5 RMS=1.15D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=1.97D-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 0.000755332 0.000002078 -0.000511290 2 1 0.000077071 0.000000065 -0.000042117 3 1 0.000060631 0.000000350 -0.000051450 4 6 0.000603259 0.000009229 -0.000415824 5 1 0.000062229 0.000003405 -0.000044225 6 6 0.000285874 -0.000005471 -0.000121865 7 1 0.000009280 0.000003468 0.000009926 8 6 0.000599281 -0.000006433 -0.000413050 9 1 0.000061646 -0.000002954 -0.000043751 10 6 0.000283155 0.000005879 -0.000120457 11 1 0.000008979 -0.000003652 0.000010248 12 6 -0.000318101 -0.000022650 0.000182573 13 6 0.000090632 0.000006042 0.000042416 14 6 0.000090844 -0.000005264 0.000042123 15 6 -0.000318060 0.000021216 0.000182011 16 6 -0.000810792 -0.000024884 0.000503482 17 6 -0.000811289 0.000020744 0.000503849 18 1 0.000028990 -0.000003123 -0.000016132 19 1 0.000029003 0.000003321 -0.000016186 20 1 -0.000091375 0.000005603 0.000078539 21 1 -0.000091341 -0.000006183 0.000078634 22 8 -0.000302974 0.000064009 0.000080857 23 8 -0.000302273 -0.000064795 0.000081687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811289 RMS 0.000254406 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000042( 1) 3 H 1 0.000072( 2) 2 0.000070( 23) 4 C 1 -0.000218( 3) 2 0.000300( 24) 3 0.000002( 44) 0 5 H 4 -0.000006( 4) 1 -0.000023( 25) 2 -0.000129( 45) 0 6 C 4 0.000008( 5) 1 -0.000254( 26) 2 0.000559( 46) 0 7 H 6 -0.000013( 6) 4 -0.000008( 27) 1 -0.000008( 47) 0 8 C 1 0.000364( 7) 4 0.000619( 28) 6 0.000210( 48) 0 9 H 8 -0.000007( 8) 1 -0.000022( 29) 4 0.000128( 49) 0 10 C 8 0.000008( 9) 1 -0.000251( 30) 4 -0.000760( 50) 0 11 H 10 -0.000013( 10) 8 -0.000008( 31) 1 0.000007( 51) 0 12 C 8 0.002995( 11) 1 0.005507( 32) 4 0.003750( 52) 0 13 C 12 0.000757( 12) 8 0.001533( 33) 1 -0.003528( 53) 0 14 C 13 -0.000087( 13) 12 0.001323( 34) 8 -0.011047( 54) 0 15 C 14 -0.000763( 14) 13 -0.000932( 35) 12 -0.011766( 55) 0 16 C 15 -0.000583( 15) 14 -0.002055( 36) 13 -0.007577( 56) 0 17 C 16 0.000019( 16) 15 -0.000949( 37) 14 -0.002292( 57) 0 18 H 13 -0.000010( 17) 12 -0.000005( 38) 8 -0.000060( 58) 0 19 H 14 -0.000010( 18) 13 0.000005( 39) 12 -0.000055( 59) 0 20 H 16 -0.000006( 19) 15 -0.000092( 40) 14 0.000211( 60) 0 21 H 17 -0.000006( 20) 16 -0.000006( 41) 15 0.000215( 61) 0 22 O 15 -0.000068( 21) 14 -0.000024( 42) 13 0.000618( 62) 0 23 O 12 -0.000067( 22) 8 0.000547( 43) 1 0.000461( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011766028 RMS 0.002530220 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 = 0.000000159 at pt 37 Maximum DWI gradient std dev = 0.010565828 at pt 48 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31060 NET REACTION COORDINATE UP TO THIS POINT = 7.76500 # 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 1.927729 0.005578 -0.777236 2 1 0 1.653903 0.003687 0.290904 3 1 0 3.034524 0.007738 -0.818883 4 6 0 1.353734 -1.176854 -1.531132 5 1 0 1.561629 -2.188118 -1.235860 6 6 0 0.601647 -0.732294 -2.564648 7 1 0 0.073067 -1.313445 -3.297880 8 6 0 1.349220 1.187747 -1.528086 9 1 0 1.553238 2.199034 -1.230207 10 6 0 0.598823 0.742987 -2.562741 11 1 0 0.068011 1.324011 -3.294462 12 6 0 -0.722905 1.449962 1.081746 13 6 0 -0.260318 0.663714 2.273550 14 6 0 -0.256707 -0.669852 2.272434 15 6 0 -0.715003 -1.456588 1.079301 16 6 0 -1.390985 -0.671550 -0.001569 17 6 0 -1.394597 0.663081 -0.000456 18 1 0 0.073498 1.265153 3.122859 19 1 0 0.080361 -1.270896 3.120738 20 1 0 -1.849430 -1.270469 -0.793010 21 1 0 -1.856255 1.260831 -0.790914 22 8 0 -0.540272 -2.650610 1.000297 23 8 0 -0.554736 2.645058 1.004798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102683 0.000000 3 H 1.107580 1.771372 0.000000 4 C 1.515247 2.191711 2.176147 0.000000 5 H 2.270829 2.672739 2.676766 1.073807 0.000000 6 C 2.344737 3.130989 3.084515 1.353301 2.192411 7 H 3.396063 4.136817 4.081811 2.186359 2.689386 8 C 1.515246 2.191701 2.176152 2.364607 3.395140 9 H 2.270832 2.672725 2.676784 3.395140 4.387163 10 C 2.344737 3.130983 3.084521 2.306490 3.358420 11 H 3.396063 4.136806 4.081821 3.319148 4.336333 12 C 3.545127 2.892466 4.450919 4.247320 4.881190 13 C 3.811560 2.833860 4.566118 4.524208 4.875283 14 C 3.811622 2.833822 4.565915 4.161453 4.233155 15 C 3.545235 2.892350 4.450428 3.342497 3.328387 16 C 3.474770 3.132544 4.551325 3.182511 3.541380 17 C 3.474701 3.132578 4.551528 3.644400 4.288919 18 H 4.498383 3.479791 5.087838 5.409440 5.756565 19 H 4.498484 3.479735 5.087495 4.823922 4.692056 20 H 3.986913 3.882227 5.048514 3.288442 3.559988 21 H 3.986776 3.882262 5.048836 4.098080 4.875977 22 O 4.038068 3.516097 4.812006 3.488173 3.103592 23 O 4.037962 3.516329 4.812905 4.967918 5.732289 6 7 8 9 10 6 C 0.000000 7 H 1.074599 0.000000 8 C 2.306487 3.319142 0.000000 9 H 3.358414 4.336322 1.073805 0.000000 10 C 1.475285 2.246277 1.353299 2.192403 0.000000 11 H 2.246283 2.637463 2.186356 2.689371 1.074600 12 C 4.451165 5.239381 3.342706 3.329724 3.940694 13 C 5.108814 5.921244 4.161449 4.233498 4.912649 14 C 4.913047 5.617060 4.524779 4.875951 5.109498 15 C 3.941640 4.449860 4.248763 4.882859 4.452947 16 C 3.247097 3.663487 3.646362 4.291649 3.538340 17 C 3.536543 4.115057 3.183937 3.544174 3.247370 18 H 6.051155 6.919181 4.823354 4.691583 5.733644 19 H 5.734583 6.418764 5.409851 5.756779 6.051980 20 H 3.071825 3.157882 4.100552 4.879215 3.630413 21 H 3.627666 4.078488 3.289959 3.563403 3.071635 22 O 4.206275 4.542964 4.969495 5.733845 5.050671 23 O 5.048235 5.880215 3.487736 3.104470 4.204272 11 12 13 14 15 11 H 0.000000 12 C 4.448889 0.000000 13 C 5.616632 1.500856 0.000000 14 C 5.922100 2.475619 1.333571 0.000000 15 C 5.241626 2.906561 2.475610 1.500852 0.000000 16 C 4.117533 2.474008 2.870105 2.541197 1.497169 17 C 3.664222 1.497169 2.541199 2.870111 2.474008 18 H 6.417594 2.198762 1.092927 2.139276 3.493671 19 H 6.920151 3.493679 2.139277 1.092927 2.198762 20 H 4.082300 3.490632 3.958551 3.506345 2.197069 21 H 3.158250 2.197068 3.506352 3.958560 3.490634 22 O 5.883246 4.105445 3.561501 2.371107 1.209323 23 O 4.540552 1.209321 2.371105 3.561510 4.105452 16 17 18 19 20 16 C 0.000000 17 C 1.334636 0.000000 18 H 3.956966 3.503269 0.000000 19 H 3.503267 3.956972 2.536059 0.000000 20 H 1.093277 2.138605 5.045895 4.363659 0.000000 21 H 2.138607 1.093278 4.363667 5.045905 2.531311 22 O 2.375737 3.565379 4.496130 2.604816 2.614313 23 O 3.565386 2.375740 2.604804 4.496138 4.498856 21 22 23 21 H 0.000000 22 O 4.498847 0.000000 23 O 2.614311 5.295690 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): 1.0540178 0.7859111 0.5686136 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 420.4975424818 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000382 0.000001 -0.000160 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) = 0.631796095979E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=3.92D-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=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=8.25D-08 Max=9.63D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.14D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.70D-09 Max=1.56D-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 0.000609896 0.000001704 -0.000409688 2 1 0.000065305 0.000000063 -0.000034283 3 1 0.000047809 0.000000288 -0.000042897 4 6 0.000479798 0.000009269 -0.000328634 5 1 0.000048753 0.000002945 -0.000034680 6 6 0.000241089 -0.000005168 -0.000093485 7 1 0.000009568 0.000003267 0.000009077 8 6 0.000476578 -0.000007097 -0.000326319 9 1 0.000048286 -0.000002571 -0.000034281 10 6 0.000238831 0.000005398 -0.000092361 11 1 0.000009334 -0.000003439 0.000009352 12 6 -0.000258581 -0.000020030 0.000144959 13 6 0.000107825 0.000007800 0.000008065 14 6 0.000108014 -0.000006949 0.000007787 15 6 -0.000258548 0.000018948 0.000144531 16 6 -0.000641001 -0.000022465 0.000405520 17 6 -0.000641331 0.000019250 0.000405865 18 1 0.000026838 -0.000004041 -0.000019913 19 1 0.000026836 0.000004236 -0.000019963 20 1 -0.000070281 0.000006042 0.000066564 21 1 -0.000070250 -0.000006480 0.000066643 22 8 -0.000302585 0.000036665 0.000083660 23 8 -0.000302182 -0.000037635 0.000084482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641331 RMS 0.000206219 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000034( 1) 3 H 1 0.000058( 2) 2 0.000060( 23) 4 C 1 -0.000186( 3) 2 0.000262( 24) 3 0.000002( 44) 0 5 H 4 -0.000005( 4) 1 -0.000018( 25) 2 -0.000101( 45) 0 6 C 4 -0.000002( 5) 1 -0.000220( 26) 2 0.000476( 46) 0 7 H 6 -0.000012( 6) 4 -0.000008( 27) 1 -0.000009( 47) 0 8 C 1 0.000302( 7) 4 0.000514( 28) 6 0.000167( 48) 0 9 H 8 -0.000005( 8) 1 -0.000018( 29) 4 0.000100( 49) 0 10 C 8 -0.000003( 9) 1 -0.000217( 30) 4 -0.000635( 50) 0 11 H 10 -0.000012( 10) 8 -0.000008( 31) 1 0.000008( 51) 0 12 C 8 0.002399( 11) 1 0.004397( 32) 4 0.003020( 52) 0 13 C 12 0.000590( 12) 8 0.001157( 33) 1 -0.002986( 53) 0 14 C 13 -0.000056( 13) 12 0.001069( 34) 8 -0.009112( 54) 0 15 C 14 -0.000621( 14) 13 -0.000723( 35) 12 -0.009486( 55) 0 16 C 15 -0.000482( 15) 14 -0.001692( 36) 13 -0.005999( 56) 0 17 C 16 0.000017( 16) 15 -0.000785( 37) 14 -0.001813( 57) 0 18 H 13 -0.000014( 17) 12 -0.000008( 38) 8 -0.000057( 58) 0 19 H 14 -0.000014( 18) 13 0.000008( 39) 12 -0.000053( 59) 0 20 H 16 -0.000009( 19) 15 -0.000076( 40) 14 0.000168( 60) 0 21 H 17 -0.000010( 20) 16 -0.000003( 41) 15 0.000173( 61) 0 22 O 15 -0.000040( 21) 14 -0.000029( 42) 13 0.000619( 62) 0 23 O 12 -0.000040( 22) 8 0.000551( 43) 1 0.000459( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.009486294 RMS 0.002051259 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 = 0.000000137 at pt 45 Maximum DWI gradient std dev = 0.012981227 at pt 72 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31057 NET REACTION COORDINATE UP TO THIS POINT = 8.07557 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.943874 0.005620 -0.787704 2 1 0 1.672586 0.003696 0.281259 3 1 0 3.050407 0.007829 -0.832796 4 6 0 1.366640 -1.176834 -1.539065 5 1 0 1.577241 -2.188051 -1.245723 6 6 0 0.607672 -0.732306 -2.567478 7 1 0 0.074514 -1.313439 -3.297387 8 6 0 1.362035 1.187784 -1.535962 9 1 0 1.568683 2.199041 -1.239967 10 6 0 0.604792 0.743005 -2.565537 11 1 0 0.069359 1.323979 -3.293908 12 6 0 -0.729489 1.449762 1.085707 13 6 0 -0.256761 0.663720 2.273619 14 6 0 -0.253146 -0.669831 2.272496 15 6 0 -0.721585 -1.456414 1.083249 16 6 0 -1.407841 -0.671552 0.008646 17 6 0 -1.411458 0.662998 0.009767 18 1 0 0.084382 1.265246 3.119954 19 1 0 0.091253 -1.270925 3.117820 20 1 0 -1.873877 -1.270685 -0.778160 21 1 0 -1.880716 1.260920 -0.776048 22 8 0 -0.546864 -2.650261 1.002148 23 8 0 -0.561322 2.644686 1.006667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102852 0.000000 3 H 1.107453 1.771870 0.000000 4 C 1.515236 2.191080 2.176537 0.000000 5 H 2.270769 2.672923 2.676305 1.073760 0.000000 6 C 2.344689 3.129064 3.086077 1.353245 2.192327 7 H 3.396017 4.134657 4.083612 2.186309 2.689323 8 C 1.515235 2.191072 2.176542 2.364624 3.395115 9 H 2.270772 2.672913 2.676323 3.395116 4.387104 10 C 2.344689 3.129059 3.086083 2.306478 3.358371 11 H 3.396018 4.134647 4.083622 3.319108 4.336257 12 C 3.569606 2.916883 4.477437 4.264058 4.897984 13 C 3.827216 2.850878 4.584470 4.534272 4.886913 14 C 3.827265 2.850809 4.584269 4.172380 4.246548 15 C 3.569689 2.916704 4.476958 3.363833 3.353207 16 C 3.510944 3.165329 4.587543 3.216902 3.575461 17 C 3.510891 3.165393 4.587744 3.674464 4.317065 18 H 4.507124 3.488853 5.099278 5.414277 5.763074 19 H 4.507204 3.488746 5.098938 4.829290 4.699977 20 H 4.025453 3.914565 5.087843 3.329974 3.601443 21 H 4.025345 3.914647 5.088165 4.131604 4.906471 22 O 4.057222 3.533996 4.834544 3.505744 3.127040 23 O 4.057147 3.534316 4.835413 4.980141 5.744741 6 7 8 9 10 6 C 0.000000 7 H 1.074588 0.000000 8 C 2.306476 3.319102 0.000000 9 H 3.358366 4.336246 1.073759 0.000000 10 C 1.475315 2.246278 1.353244 2.192319 0.000000 11 H 2.246283 2.637426 2.186306 2.689308 1.074590 12 C 4.460401 5.243398 3.363964 3.354367 3.951126 13 C 5.111981 5.920727 4.172296 4.246733 4.915892 14 C 4.916326 5.616511 4.534744 4.887421 5.112605 15 C 3.952096 4.454681 4.265386 4.899490 4.462103 16 C 3.271452 3.679572 3.676296 4.319610 3.560629 17 C 3.558925 4.129368 3.218220 3.578058 3.271675 18 H 6.050697 6.916067 4.828660 4.699366 5.733095 19 H 5.734057 6.415370 5.414594 5.763139 6.051462 20 H 3.106380 3.185052 4.133940 4.909530 3.659708 21 H 3.657081 4.099683 3.331404 3.604670 3.106164 22 O 4.213518 4.545239 4.981614 5.746159 5.056574 23 O 5.054219 5.881830 3.505257 3.127760 4.211514 11 12 13 14 15 11 H 0.000000 12 C 4.453652 0.000000 13 C 5.616018 1.500823 0.000000 14 C 5.921499 2.475489 1.333557 0.000000 15 C 5.245539 2.906188 2.475482 1.500819 0.000000 16 C 4.131722 2.473903 2.870198 2.541327 1.497240 17 C 3.680215 1.497240 2.541329 2.870203 2.473903 18 H 6.414149 2.198771 1.092930 2.139307 3.493592 19 H 6.916955 3.493599 2.139308 1.092930 2.198770 20 H 4.103345 3.490625 3.958579 3.506323 2.197070 21 H 3.185340 2.197070 3.506329 3.958586 3.490626 22 O 5.884761 4.104939 3.561358 2.371109 1.209287 23 O 4.542793 1.209285 2.371108 3.561366 4.104945 16 17 18 19 20 16 C 0.000000 17 C 1.334555 0.000000 18 H 3.957039 3.503357 0.000000 19 H 3.503355 3.957043 2.536181 0.000000 20 H 1.093259 2.138642 5.045892 4.363530 0.000000 21 H 2.138644 1.093260 4.363538 5.045899 2.531615 22 O 2.375630 3.565112 4.496084 2.604963 2.614133 23 O 3.565119 2.375633 2.604952 4.496091 4.498727 21 22 23 21 H 0.000000 22 O 4.498719 0.000000 23 O 2.614131 5.294969 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): 1.0507229 0.7796151 0.5663567 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 419.9234599171 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000434 0.000001 -0.000174 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) = 0.617224402470E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-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= 47 RMS=8.06D-08 Max=9.54D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.12D-08 Max=1.27D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=1.87D-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 0.000485834 0.000001378 -0.000321273 2 1 0.000054212 0.000000058 -0.000027704 3 1 0.000036793 0.000000234 -0.000034784 4 6 0.000377315 0.000009135 -0.000254547 5 1 0.000037791 0.000002546 -0.000026715 6 6 0.000200558 -0.000004924 -0.000067358 7 1 0.000009371 0.000003059 0.000008506 8 6 0.000374718 -0.000007482 -0.000252618 9 1 0.000037422 -0.000002237 -0.000026379 10 6 0.000198687 0.000005000 -0.000066463 11 1 0.000009193 -0.000003224 0.000008742 12 6 -0.000207272 -0.000018114 0.000114578 13 6 0.000121694 0.000010525 -0.000022613 14 6 0.000121856 -0.000009603 -0.000022855 15 6 -0.000207250 0.000017305 0.000114211 16 6 -0.000499388 -0.000019709 0.000321464 17 6 -0.000499640 0.000017267 0.000321741 18 1 0.000024481 -0.000005265 -0.000024387 19 1 0.000024464 0.000005455 -0.000024429 20 1 -0.000052719 0.000006234 0.000055846 21 1 -0.000052677 -0.000006567 0.000055908 22 8 -0.000297813 0.000015190 0.000085165 23 8 -0.000297631 -0.000016260 0.000085965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499640 RMS 0.000166258 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000028( 1) 3 H 1 0.000045( 2) 2 0.000050( 23) 4 C 1 -0.000158( 3) 2 0.000224( 24) 3 0.000001( 44) 0 5 H 4 -0.000004( 4) 1 -0.000015( 25) 2 -0.000078( 45) 0 6 C 4 -0.000013( 5) 1 -0.000188( 26) 2 0.000398( 46) 0 7 H 6 -0.000011( 6) 4 -0.000007( 27) 1 -0.000009( 47) 0 8 C 1 0.000251( 7) 4 0.000429( 28) 6 0.000129( 48) 0 9 H 8 -0.000004( 8) 1 -0.000014( 29) 4 0.000077( 49) 0 10 C 8 -0.000013( 9) 1 -0.000187( 30) 4 -0.000521( 50) 0 11 H 10 -0.000011( 10) 8 -0.000007( 31) 1 0.000009( 51) 0 12 C 8 0.001886( 11) 1 0.003445( 32) 4 0.002388( 52) 0 13 C 12 0.000440( 12) 8 0.000814( 33) 1 -0.002524( 53) 0 14 C 13 -0.000031( 13) 12 0.000843( 34) 8 -0.007455( 54) 0 15 C 14 -0.000499( 14) 13 -0.000543( 35) 12 -0.007563( 55) 0 16 C 15 -0.000392( 15) 14 -0.001373( 36) 13 -0.004677( 56) 0 17 C 16 0.000014( 16) 15 -0.000639( 37) 14 -0.001413( 57) 0 18 H 13 -0.000018( 17) 12 -0.000011( 38) 8 -0.000055( 58) 0 19 H 14 -0.000018( 18) 13 0.000012( 39) 12 -0.000051( 59) 0 20 H 16 -0.000012( 19) 15 -0.000061( 40) 14 0.000132( 60) 0 21 H 17 -0.000012( 20) 16 0.000000( 41) 15 0.000136( 61) 0 22 O 15 -0.000019( 21) 14 -0.000034( 42) 13 0.000611( 62) 0 23 O 12 -0.000018( 22) 8 0.000547( 43) 1 0.000450( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.007562775 RMS 0.001645020 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 = 0.000000115 at pt 59 Maximum DWI gradient std dev = 0.016355474 at pt 144 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31051 NET REACTION COORDINATE UP TO THIS POINT = 8.38608 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.959864 0.005662 -0.797794 2 1 0 1.691593 0.003705 0.272076 3 1 0 3.066128 0.007920 -0.846693 4 6 0 1.379320 -1.176812 -1.546547 5 1 0 1.592425 -2.187983 -1.255026 6 6 0 0.613824 -0.732315 -2.570063 7 1 0 0.076277 -1.313438 -3.296741 8 6 0 1.374623 1.187815 -1.543388 9 1 0 1.583696 2.199044 -1.249166 10 6 0 0.610887 0.743019 -2.568087 11 1 0 0.071020 1.323948 -3.293201 12 6 0 -0.736057 1.449682 1.089457 13 6 0 -0.251837 0.663732 2.272753 14 6 0 -0.248219 -0.669807 2.271623 15 6 0 -0.728149 -1.456358 1.086984 16 6 0 -1.424182 -0.671556 0.018563 17 6 0 -1.427803 0.662922 0.019692 18 1 0 0.097520 1.265308 3.115709 19 1 0 0.104398 -1.270908 3.113560 20 1 0 -1.897635 -1.270857 -0.763658 21 1 0 -1.904485 1.260971 -0.761529 22 8 0 -0.554927 -2.650300 1.004462 23 8 0 -0.569384 2.644695 1.009003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102994 0.000000 3 H 1.107347 1.772289 0.000000 4 C 1.515225 2.190554 2.176857 0.000000 5 H 2.270716 2.673083 2.675916 1.073715 0.000000 6 C 2.344647 3.127469 3.087353 1.353199 2.192248 7 H 3.395977 4.132864 4.085087 2.186268 2.689263 8 C 1.515224 2.190547 2.176862 2.364635 3.395086 9 H 2.270719 2.673076 2.675932 3.395086 4.387040 10 C 2.344647 3.127465 3.087358 2.306466 3.358321 11 H 3.395978 4.132856 4.085095 3.319074 4.336184 12 C 3.593731 2.941503 4.503772 4.280398 4.914370 13 C 3.840955 2.866227 4.601078 4.542612 4.896815 14 C 3.840990 2.866125 4.600880 4.181430 4.257943 15 C 3.593787 2.941260 4.503305 3.384532 3.377181 16 C 3.546383 3.198171 4.623120 3.250304 3.608531 17 C 3.546345 3.198264 4.623317 3.703736 4.344461 18 H 4.513373 3.495562 5.108257 5.416972 5.767433 19 H 4.513433 3.495405 5.107921 4.832275 4.705295 20 H 4.063368 3.947127 5.126510 3.370488 3.641851 21 H 4.063288 3.947256 5.126830 4.164422 4.936314 22 O 4.077552 3.553446 4.858492 3.524219 3.151213 23 O 4.077512 3.553857 4.859335 4.993215 5.757953 6 7 8 9 10 6 C 0.000000 7 H 1.074580 0.000000 8 C 2.306464 3.319069 0.000000 9 H 3.358316 4.336174 1.073714 0.000000 10 C 1.475338 2.246276 1.353198 2.192241 0.000000 11 H 2.246281 2.637393 2.186266 2.689249 1.074581 12 C 4.469382 5.247233 3.384585 3.378159 3.961220 13 C 5.113822 5.919131 4.181264 4.257966 4.917755 14 C 4.918225 5.614823 4.542982 4.897160 5.114385 15 C 3.962212 4.459212 4.281608 4.915709 4.470998 16 C 3.295170 3.695217 3.705437 4.346816 3.582358 17 C 3.580747 4.143305 3.251510 3.610927 3.295341 18 H 6.048559 6.911577 4.831582 4.704542 5.730783 19 H 5.731768 6.410504 5.417191 5.767346 6.049261 20 H 3.140151 3.211643 4.166620 4.939190 3.688406 21 H 3.685900 4.120473 3.371825 3.644884 3.139908 22 O 4.221596 4.548183 4.994580 5.759226 5.063284 23 O 5.061016 5.884142 3.523686 3.151775 4.219596 11 12 13 14 15 11 H 0.000000 12 C 4.458125 0.000000 13 C 5.614264 1.500791 0.000000 14 C 5.919817 2.475426 1.333544 0.000000 15 C 5.249266 2.906052 2.475419 1.500788 0.000000 16 C 4.145533 2.473860 2.870323 2.541490 1.497298 17 C 3.695765 1.497298 2.541492 2.870327 2.473859 18 H 6.409233 2.198759 1.092941 2.139320 3.493554 19 H 6.912379 3.493561 2.139320 1.092941 2.198758 20 H 4.123979 3.490650 3.958671 3.506389 2.197040 21 H 3.211845 2.197040 3.506395 3.958677 3.490651 22 O 5.886965 4.104861 3.561352 2.371100 1.209261 23 O 4.545707 1.209259 2.371099 3.561359 4.104866 16 17 18 19 20 16 C 0.000000 17 C 1.334483 0.000000 18 H 3.957188 3.503542 0.000000 19 H 3.503539 3.957191 2.536226 0.000000 20 H 1.093247 2.138664 5.046015 4.363595 0.000000 21 H 2.138666 1.093249 4.363601 5.046022 2.531838 22 O 2.375506 3.564986 4.496113 2.604942 2.613805 23 O 3.564992 2.375509 2.604933 4.496119 4.498681 21 22 23 21 H 0.000000 22 O 4.498674 0.000000 23 O 2.613804 5.295016 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): 1.0472825 0.7735915 0.5641658 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 419.3663842892 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000493 0.000001 -0.000188 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) = 0.605564709349E-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=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=7.41D-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= 47 RMS=7.88D-08 Max=9.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.11D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=1.87D-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 0.000381922 0.000001097 -0.000245782 2 1 0.000044139 0.000000053 -0.000022179 3 1 0.000027569 0.000000189 -0.000027446 4 6 0.000293167 0.000008849 -0.000192265 5 1 0.000028967 0.000002201 -0.000020130 6 6 0.000164215 -0.000004711 -0.000043600 7 1 0.000008814 0.000002841 0.000008157 8 6 0.000291094 -0.000007630 -0.000190658 9 1 0.000028675 -0.000001946 -0.000019847 10 6 0.000162660 0.000004657 -0.000042896 11 1 0.000008681 -0.000002999 0.000008362 12 6 -0.000162708 -0.000015746 0.000091218 13 6 0.000131472 0.000014660 -0.000049864 14 6 0.000131626 -0.000013674 -0.000050069 15 6 -0.000162705 0.000015131 0.000090886 16 6 -0.000383033 -0.000016661 0.000250450 17 6 -0.000383224 0.000014851 0.000250673 18 1 0.000021608 -0.000006888 -0.000029756 19 1 0.000021575 0.000007071 -0.000029791 20 1 -0.000038465 0.000006176 0.000046315 21 1 -0.000038420 -0.000006421 0.000046362 22 8 -0.000288829 0.000001013 0.000085552 23 8 -0.000288801 -0.000002114 0.000086307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383224 RMS 0.000133825 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000022( 1) 3 H 1 0.000034( 2) 2 0.000040( 23) 4 C 1 -0.000136( 3) 2 0.000188( 24) 3 0.000001( 44) 0 5 H 4 -0.000003( 4) 1 -0.000012( 25) 2 -0.000060( 45) 0 6 C 4 -0.000022( 5) 1 -0.000160( 26) 2 0.000328( 46) 0 7 H 6 -0.000011( 6) 4 -0.000007( 27) 1 -0.000008( 47) 0 8 C 1 0.000209( 7) 4 0.000361( 28) 6 0.000094( 48) 0 9 H 8 -0.000003( 8) 1 -0.000011( 29) 4 0.000059( 49) 0 10 C 8 -0.000023( 9) 1 -0.000159( 30) 4 -0.000417( 50) 0 11 H 10 -0.000011( 10) 8 -0.000007( 31) 1 0.000008( 51) 0 12 C 8 0.001449( 11) 1 0.002641( 32) 4 0.001844( 52) 0 13 C 12 0.000306( 12) 8 0.000508( 33) 1 -0.002133( 53) 0 14 C 13 -0.000011( 13) 12 0.000643( 34) 8 -0.006051( 54) 0 15 C 14 -0.000399( 14) 13 -0.000389( 35) 12 -0.005960( 55) 0 16 C 15 -0.000314( 15) 14 -0.001095( 36) 13 -0.003587( 56) 0 17 C 16 0.000011( 16) 15 -0.000512( 37) 14 -0.001083( 57) 0 18 H 13 -0.000024( 17) 12 -0.000015( 38) 8 -0.000052( 58) 0 19 H 14 -0.000024( 18) 13 0.000015( 39) 12 -0.000048( 59) 0 20 H 16 -0.000013( 19) 15 -0.000049( 40) 14 0.000102( 60) 0 21 H 17 -0.000013( 20) 16 0.000001( 41) 15 0.000106( 61) 0 22 O 15 -0.000004( 21) 14 -0.000038( 42) 13 0.000595( 62) 0 23 O 12 -0.000004( 22) 8 0.000536( 43) 1 0.000434( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.006051024 RMS 0.001304927 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 = 0.000000093 at pt 79 Maximum DWI gradient std dev = 0.021330868 at pt 192 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31043 NET REACTION COORDINATE UP TO THIS POINT = 8.69651 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.975528 0.005702 -0.807268 2 1 0 1.710626 0.003713 0.263563 3 1 0 3.081516 0.008011 -0.860219 4 6 0 1.391660 -1.176790 -1.553382 5 1 0 1.607083 -2.187917 -1.263579 6 6 0 0.619996 -0.732323 -2.572219 7 1 0 0.078265 -1.313440 -3.295779 8 6 0 1.386868 1.187842 -1.550166 9 1 0 1.598181 2.199044 -1.257614 10 6 0 0.617001 0.743027 -2.570209 11 1 0 0.072904 1.323916 -3.292177 12 6 0 -0.742545 1.449739 1.092881 13 6 0 -0.245261 0.663750 2.270682 14 6 0 -0.241640 -0.669778 2.269544 15 6 0 -0.734634 -1.456437 1.090392 16 6 0 -1.439830 -0.671561 0.027991 17 6 0 -1.443454 0.662854 0.029127 18 1 0 0.113352 1.265336 3.109764 19 1 0 0.120235 -1.270839 3.107600 20 1 0 -1.920437 -1.270977 -0.749763 21 1 0 -1.927296 1.260978 -0.747616 22 8 0 -0.564645 -2.650789 1.007299 23 8 0 -0.579105 2.645146 1.011866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103112 0.000000 3 H 1.107258 1.772637 0.000000 4 C 1.515214 2.190118 2.177118 0.000000 5 H 2.270668 2.673224 2.675584 1.073671 0.000000 6 C 2.344611 3.126161 3.088385 1.353161 2.192176 7 H 3.395944 4.131394 4.086283 2.186236 2.689207 8 C 1.515214 2.190113 2.177122 2.364640 3.395052 9 H 2.270672 2.673219 2.675600 3.395053 4.386974 10 C 2.344611 3.126158 3.088389 2.306454 3.358269 11 H 3.395944 4.131387 4.086291 3.319045 4.336114 12 C 3.617143 2.965941 4.529528 4.296067 4.930132 13 C 3.852104 2.879179 4.615190 4.548688 4.904507 14 C 3.852126 2.879044 4.614995 4.188018 4.266789 15 C 3.617173 2.965633 4.529072 3.404242 3.399983 16 C 3.580644 3.230614 4.657607 3.282275 3.640216 17 C 3.580620 3.230735 4.657801 3.731822 4.370785 18 H 4.516361 3.499119 5.113866 5.416916 5.769083 19 H 4.516400 3.498911 5.113535 4.832196 4.707331 20 H 4.100214 3.979483 5.164063 3.409495 3.680786 21 H 4.100160 3.979658 5.164378 4.196122 4.965172 22 O 4.099034 3.574407 4.883783 3.543570 3.176089 23 O 4.099032 3.574912 4.884601 5.007155 5.771964 6 7 8 9 10 6 C 0.000000 7 H 1.074574 0.000000 8 C 2.306452 3.319040 0.000000 9 H 3.358265 4.336105 1.073670 0.000000 10 C 1.475354 2.246274 1.353161 2.192169 0.000000 11 H 2.246279 2.637365 2.186234 2.689193 1.074575 12 C 4.477820 5.250641 3.404216 3.400776 3.970646 13 C 5.113842 5.916033 4.187768 4.266647 4.917723 14 C 4.918231 5.611548 4.548954 4.904684 5.114341 15 C 3.971660 4.463155 4.297154 4.931298 4.479348 16 C 3.317780 3.709996 3.733388 4.372946 3.603089 17 C 3.601576 4.156486 3.283368 3.642406 3.317898 18 H 6.044192 6.905237 4.831438 4.706434 5.726129 19 H 5.727138 6.403659 5.417035 5.768840 6.044828 20 H 3.172585 3.237099 4.198179 4.967859 3.716022 21 H 3.713639 4.140415 3.410736 3.683619 3.172312 22 O 4.230465 4.551738 5.008406 5.773087 5.070782 23 O 5.068609 5.887134 3.542992 3.176495 4.228473 11 12 13 14 15 11 H 0.000000 12 C 4.462008 0.000000 13 C 5.610922 1.500762 0.000000 14 C 5.916629 2.475438 1.333533 0.000000 15 C 5.252561 2.906188 2.475432 1.500759 0.000000 16 C 4.158582 2.473886 2.870490 2.541697 1.497341 17 C 3.710446 1.497342 2.541699 2.870494 2.473885 18 H 6.402336 2.198722 1.092962 2.139311 3.493564 19 H 6.905950 3.493570 2.139312 1.092962 2.198722 20 H 4.143760 3.490710 3.958847 3.506567 2.196974 21 H 3.237213 2.196974 3.506572 3.958852 3.490711 22 O 5.889843 4.105278 3.561504 2.371076 1.209246 23 O 4.549236 1.209245 2.371076 3.561510 4.105282 16 17 18 19 20 16 C 0.000000 17 C 1.334420 0.000000 18 H 3.957432 3.503848 0.000000 19 H 3.503845 3.957435 2.536185 0.000000 20 H 1.093244 2.138664 5.046298 4.363896 0.000000 21 H 2.138666 1.093245 4.363902 5.046303 2.531964 22 O 2.375361 3.565019 4.496229 2.604724 2.613297 23 O 3.565024 2.375364 2.604717 4.496234 4.498724 21 22 23 21 H 0.000000 22 O 4.498718 0.000000 23 O 2.613296 5.295957 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): 1.0436740 0.7679648 0.5621044 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 418.8355921731 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000559 0.000001 -0.000202 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) = 0.596251026462E-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=1.01D-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=4.78D-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= 47 RMS=7.73D-08 Max=9.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.10D-08 Max=1.19D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-09 Max=1.87D-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 0.000296813 0.000000865 -0.000182797 2 1 0.000035319 0.000000047 -0.000017557 3 1 0.000020079 0.000000150 -0.000021094 4 6 0.000225179 0.000008425 -0.000140678 5 1 0.000021970 0.000001900 -0.000014759 6 6 0.000132092 -0.000004477 -0.000022458 7 1 0.000007968 0.000002612 0.000007963 8 6 0.000223532 -0.000007556 -0.000139340 9 1 0.000021744 -0.000001689 -0.000014520 10 6 0.000130799 0.000004316 -0.000021911 11 1 0.000007872 -0.000002763 0.000008142 12 6 -0.000123628 -0.000011322 0.000074621 13 6 0.000136545 0.000020653 -0.000073856 14 6 0.000136718 -0.000019626 -0.000074043 15 6 -0.000123616 0.000010889 0.000074327 16 6 -0.000289479 -0.000013476 0.000191840 17 6 -0.000289627 0.000012169 0.000192025 18 1 0.000017966 -0.000008985 -0.000036161 19 1 0.000017919 0.000009161 -0.000036189 20 1 -0.000027309 0.000005857 0.000037906 21 1 -0.000027263 -0.000006033 0.000037943 22 8 -0.000275777 -0.000003829 0.000084949 23 8 -0.000275818 0.000002712 0.000085645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296813 RMS 0.000108241 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000018( 1) 3 H 1 0.000025( 2) 2 0.000031( 23) 4 C 1 -0.000118( 3) 2 0.000157( 24) 3 0.000001( 44) 0 5 H 4 -0.000003( 4) 1 -0.000010( 25) 2 -0.000045( 45) 0 6 C 4 -0.000031( 5) 1 -0.000134( 26) 2 0.000268( 46) 0 7 H 6 -0.000010( 6) 4 -0.000007( 27) 1 -0.000007( 47) 0 8 C 1 0.000176( 7) 4 0.000308( 28) 6 0.000059( 48) 0 9 H 8 -0.000003( 8) 1 -0.000010( 29) 4 0.000044( 49) 0 10 C 8 -0.000031( 9) 1 -0.000134( 30) 4 -0.000323( 50) 0 11 H 10 -0.000010( 10) 8 -0.000007( 31) 1 0.000007( 51) 0 12 C 8 0.001084( 11) 1 0.001977( 32) 4 0.001381( 52) 0 13 C 12 0.000186( 12) 8 0.000245( 33) 1 -0.001804( 53) 0 14 C 13 0.000002( 13) 12 0.000468( 34) 8 -0.004875( 54) 0 15 C 14 -0.000319( 14) 13 -0.000263( 35) 12 -0.004648( 55) 0 16 C 15 -0.000247( 15) 14 -0.000860( 36) 13 -0.002709( 56) 0 17 C 16 0.000008( 16) 15 -0.000404( 37) 14 -0.000817( 57) 0 18 H 13 -0.000031( 17) 12 -0.000019( 38) 8 -0.000048( 58) 0 19 H 14 -0.000031( 18) 13 0.000020( 39) 12 -0.000044( 59) 0 20 H 16 -0.000013( 19) 15 -0.000039( 40) 14 0.000077( 60) 0 21 H 17 -0.000014( 20) 16 0.000002( 41) 15 0.000081( 61) 0 22 O 15 0.000001( 21) 14 -0.000044( 42) 13 0.000569( 62) 0 23 O 12 0.000001( 22) 8 0.000518( 43) 1 0.000410( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004874620 RMS 0.001025359 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 = 0.000000075 at pt 95 Maximum DWI gradient std dev = 0.029041499 at pt 289 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31033 NET REACTION COORDINATE UP TO THIS POINT = 9.00684 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.990642 0.005740 -0.815840 2 1 0 1.729349 0.003719 0.255978 3 1 0 3.096348 0.008100 -0.872984 4 6 0 1.403488 -1.176768 -1.559322 5 1 0 1.621057 -2.187854 -1.271140 6 6 0 0.626026 -0.732332 -2.573716 7 1 0 0.080334 -1.313449 -3.294290 8 6 0 1.398601 1.187864 -1.556050 9 1 0 1.611978 2.199041 -1.265069 10 6 0 0.622973 0.743029 -2.571671 11 1 0 0.074869 1.323885 -3.290625 12 6 0 -0.748853 1.449941 1.095831 13 6 0 -0.236810 0.663775 2.267137 14 6 0 -0.233186 -0.669742 2.265991 15 6 0 -0.740937 -1.456658 1.093325 16 6 0 -1.454576 -0.671565 0.036698 17 6 0 -1.458203 0.662794 0.037843 18 1 0 0.132179 1.265328 3.101772 19 1 0 0.139067 -1.270715 3.099594 20 1 0 -1.941987 -1.271038 -0.736773 21 1 0 -1.948854 1.260937 -0.734610 22 8 0 -0.576085 -2.651760 1.010669 23 8 0 -0.590552 2.646069 1.015265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103210 0.000000 3 H 1.107184 1.772924 0.000000 4 C 1.515204 2.189761 2.177326 0.000000 5 H 2.270627 2.673352 2.675300 1.073629 0.000000 6 C 2.344580 3.125102 3.089210 1.353131 2.192108 7 H 3.395916 4.130204 4.087243 2.186213 2.689153 8 C 1.515203 2.189758 2.177330 2.364640 3.395016 9 H 2.270631 2.673350 2.675314 3.395017 4.386909 10 C 2.344580 3.125099 3.089214 2.306442 3.358218 11 H 3.395917 4.130198 4.087250 3.319021 4.336050 12 C 3.639373 2.989715 4.554197 4.310686 4.944955 13 C 3.859960 2.888981 4.626036 4.551919 4.909466 14 C 3.859969 2.888814 4.625843 4.191515 4.272490 15 C 3.639374 2.989342 4.553751 3.422490 3.421163 16 C 3.613183 3.262127 4.690456 3.312256 3.670026 17 C 3.613174 3.262277 4.690646 3.758218 4.395619 18 H 4.515322 3.498736 5.115232 5.413489 5.767459 19 H 4.515339 3.498475 5.114904 4.828362 4.705395 20 H 4.135454 4.011143 5.199958 3.446400 3.717712 21 H 4.135425 4.011363 5.200270 4.226198 4.992623 22 O 4.121471 3.596687 4.910170 3.563589 3.201451 23 O 4.121510 3.597286 4.910966 5.021830 5.786680 6 7 8 9 10 6 C 0.000000 7 H 1.074571 0.000000 8 C 2.306441 3.319017 0.000000 9 H 3.358214 4.336041 1.073628 0.000000 10 C 1.475366 2.246272 1.353131 2.192101 0.000000 11 H 2.246277 2.637342 2.186211 2.689141 1.074572 12 C 4.485330 5.253288 3.422385 3.421773 3.978970 13 C 5.111502 5.910961 4.191180 4.272182 4.915238 14 C 4.915783 5.606190 4.552079 4.909474 5.111937 15 C 3.980004 4.466112 4.311648 4.945945 4.486766 16 C 3.338691 3.723364 3.759647 4.397583 3.622275 17 C 3.620860 4.168422 3.313234 3.672008 3.338756 18 H 6.037027 6.896549 4.827539 4.704353 5.718534 19 H 5.719565 6.394296 5.413507 5.767058 6.037596 20 H 3.203007 3.260747 4.228113 4.995119 3.741969 21 H 3.739711 4.158970 3.447544 3.720342 3.202704 22 O 4.239940 4.555725 5.022961 5.787648 5.078926 23 O 5.076853 5.890681 3.562969 3.201702 4.237960 11 12 13 14 15 11 H 0.000000 12 C 4.464908 0.000000 13 C 5.605497 1.500734 0.000000 14 C 5.911465 2.475529 1.333523 0.000000 15 C 5.255091 2.906611 2.475524 1.500731 0.000000 16 C 4.170384 2.473984 2.870705 2.541957 1.497369 17 C 3.723714 1.497370 2.541959 2.870708 2.473983 18 H 6.392922 2.198659 1.092994 2.139280 3.493623 19 H 6.897171 3.493628 2.139281 1.092994 2.198658 20 H 4.162149 3.490807 3.959117 3.506872 2.196870 21 H 3.260771 2.196870 3.506876 3.959122 3.490807 22 O 5.893269 4.106221 3.561824 2.371035 1.209246 23 O 4.553201 1.209244 2.371035 3.561830 4.106224 16 17 18 19 20 16 C 0.000000 17 C 1.334365 0.000000 18 H 3.957781 3.504287 0.000000 19 H 3.504285 3.957783 2.536054 0.000000 20 H 1.093250 2.138641 5.046756 4.364459 0.000000 21 H 2.138643 1.093251 4.364464 5.046761 2.531986 22 O 2.375192 3.565219 4.496435 2.604292 2.612591 23 O 3.565224 2.375194 2.604285 4.496440 4.498860 21 22 23 21 H 0.000000 22 O 4.498854 0.000000 23 O 2.612591 5.297850 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): 1.0398971 0.7628897 0.5602558 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 418.3434128961 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000625 0.000001 -0.000213 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) = 0.588771518596E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-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=3.91D-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= 47 RMS=7.61D-08 Max=9.24D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.09D-08 Max=1.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=2.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228990 0.000000677 -0.000131746 2 1 0.000027901 0.000000040 -0.000013743 3 1 0.000014216 0.000000119 -0.000015838 4 6 0.000171406 0.000007888 -0.000098836 5 1 0.000016539 0.000001638 -0.000010465 6 6 0.000104256 -0.000004219 -0.000004158 7 1 0.000006932 0.000002373 0.000007864 8 6 0.000170101 -0.000007293 -0.000097721 9 1 0.000016364 -0.000001463 -0.000010264 10 6 0.000103188 0.000003973 -0.000003740 11 1 0.000006864 -0.000002518 0.000008019 12 6 -0.000089131 -0.000003250 0.000064153 13 6 0.000136605 0.000028647 -0.000094557 14 6 0.000136806 -0.000027604 -0.000094726 15 6 -0.000089088 0.000002973 0.000063886 16 6 -0.000216426 -0.000010450 0.000145029 17 6 -0.000216538 0.000009534 0.000145182 18 1 0.000013442 -0.000011523 -0.000043449 19 1 0.000013377 0.000011689 -0.000043471 20 1 -0.000019011 0.000005302 0.000030624 21 1 -0.000018971 -0.000005428 0.000030657 22 8 -0.000258894 0.000002474 0.000083341 23 8 -0.000258929 -0.000003581 0.000083959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258929 RMS 0.000088767 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000014( 1) 3 H 1 0.000018( 2) 2 0.000024( 23) 4 C 1 -0.000103( 3) 2 0.000131( 24) 3 0.000001( 44) 0 5 H 4 -0.000002( 4) 1 -0.000008( 25) 2 -0.000033( 45) 0 6 C 4 -0.000038( 5) 1 -0.000112( 26) 2 0.000220( 46) 0 7 H 6 -0.000010( 6) 4 -0.000007( 27) 1 -0.000006( 47) 0 8 C 1 0.000150( 7) 4 0.000266( 28) 6 0.000025( 48) 0 9 H 8 -0.000002( 8) 1 -0.000008( 29) 4 0.000032( 49) 0 10 C 8 -0.000038( 9) 1 -0.000112( 30) 4 -0.000241( 50) 0 11 H 10 -0.000010( 10) 8 -0.000007( 31) 1 0.000005( 51) 0 12 C 8 0.000787( 11) 1 0.001445( 32) 4 0.000991( 52) 0 13 C 12 0.000081( 12) 8 0.000027( 33) 1 -0.001531( 53) 0 14 C 13 0.000009( 13) 12 0.000315( 34) 8 -0.003905( 54) 0 15 C 14 -0.000259( 14) 13 -0.000166( 35) 12 -0.003599( 55) 0 16 C 15 -0.000192( 15) 14 -0.000666( 36) 13 -0.002022( 56) 0 17 C 16 0.000005( 16) 15 -0.000314( 37) 14 -0.000609( 57) 0 18 H 13 -0.000039( 17) 12 -0.000024( 38) 8 -0.000043( 58) 0 19 H 14 -0.000039( 18) 13 0.000025( 39) 12 -0.000039( 59) 0 20 H 16 -0.000013( 19) 15 -0.000030( 40) 14 0.000058( 60) 0 21 H 17 -0.000013( 20) 16 0.000003( 41) 15 0.000061( 61) 0 22 O 15 -0.000005( 21) 14 -0.000049( 42) 13 0.000536( 62) 0 23 O 12 -0.000005( 22) 8 0.000493( 43) 1 0.000380( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003904605 RMS 0.000801060 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 = 0.000000058 at pt 125 Maximum DWI gradient std dev = 0.041162707 at pt 290 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31022 NET REACTION COORDINATE UP TO THIS POINT = 9.31706 # 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 2.004971 0.005775 -0.823225 2 1 0 1.747436 0.003724 0.249585 3 1 0 3.110389 0.008187 -0.884624 4 6 0 1.414604 -1.176748 -1.564113 5 1 0 1.634158 -2.187796 -1.277455 6 6 0 0.631710 -0.732342 -2.574303 7 1 0 0.082286 -1.313463 -3.292031 8 6 0 1.409622 1.187881 -1.560785 9 1 0 1.624904 2.199036 -1.271281 10 6 0 0.628598 0.743027 -2.572222 11 1 0 0.076716 1.323852 -3.288305 12 6 0 -0.754857 1.450278 1.098154 13 6 0 -0.226418 0.663808 2.261912 14 6 0 -0.222792 -0.669701 2.260757 15 6 0 -0.746935 -1.457011 1.095629 16 6 0 -1.468246 -0.671569 0.044466 17 6 0 -1.471875 0.662742 0.045620 18 1 0 0.154028 1.265288 3.091493 19 1 0 0.160921 -1.270539 3.089298 20 1 0 -1.962055 -1.271043 -0.724954 21 1 0 -1.968929 1.260853 -0.722773 22 8 0 -0.589103 -2.653177 1.014501 23 8 0 -0.603581 2.647431 1.019130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103291 0.000000 3 H 1.107125 1.773159 0.000000 4 C 1.515193 2.189474 2.177490 0.000000 5 H 2.270590 2.673470 2.675054 1.073590 0.000000 6 C 2.344554 3.124257 3.089862 1.353108 2.192045 7 H 3.395895 4.129255 4.088003 2.186198 2.689104 8 C 1.515192 2.189471 2.177494 2.364636 3.394979 9 H 2.270594 2.673470 2.675068 3.394981 4.386846 10 C 2.344554 3.124255 3.089865 2.306431 3.358169 11 H 3.395896 4.129250 4.088010 3.319003 4.335990 12 C 3.659909 3.012318 4.577244 4.323829 4.958477 13 C 3.863959 2.895043 4.633014 4.551821 4.911264 14 C 3.863954 2.894842 4.632823 4.191396 4.274555 15 C 3.659881 3.011881 4.576807 3.438754 3.440230 16 C 3.643476 3.292219 4.721142 3.339694 3.697476 17 C 3.643482 3.292396 4.721329 3.782423 4.418545 18 H 4.509699 3.493842 5.111740 5.406225 5.762142 19 H 4.509694 3.493529 5.111415 4.820245 4.698970 20 H 4.168599 4.041669 5.233700 3.480647 3.752125 21 H 4.168596 4.041933 5.234008 4.254180 5.018275 22 O 4.144452 3.619895 4.937184 3.583844 3.226846 23 O 4.144534 3.620589 4.937961 5.036920 5.801827 6 7 8 9 10 6 C 0.000000 7 H 1.074571 0.000000 8 C 2.306430 3.318999 0.000000 9 H 3.358165 4.335982 1.073589 0.000000 10 C 1.475373 2.246270 1.353108 2.192039 0.000000 11 H 2.246275 2.637323 2.186196 2.689092 1.074572 12 C 4.491473 5.254788 3.438571 3.440657 3.985701 13 C 5.106329 5.903489 4.190977 4.274082 4.909805 14 C 4.910387 5.598300 4.551875 4.911102 5.106697 15 C 3.986754 4.467636 4.324664 4.959290 4.492815 16 C 3.357299 3.734754 3.783716 4.420309 3.639353 17 C 3.638039 4.178602 3.340559 3.699252 3.357310 18 H 6.026604 6.885092 4.819357 4.697783 5.707508 19 H 5.708562 6.381958 5.406140 5.761584 6.027104 20 H 3.230775 3.281922 4.255951 5.020577 3.765682 21 H 3.763550 4.175604 3.481694 3.754555 3.230441 22 O 4.249648 4.559804 5.037928 5.802637 5.087394 23 O 5.085426 5.894506 3.583187 3.226947 4.247685 11 12 13 14 15 11 H 0.000000 12 C 4.466376 0.000000 13 C 5.597540 1.500705 0.000000 14 C 5.903901 2.475692 1.333514 0.000000 15 C 5.256470 2.907301 2.475687 1.500703 0.000000 16 C 4.180427 2.474149 2.870964 2.542264 1.497382 17 C 3.735004 1.497383 2.542266 2.870966 2.474148 18 H 6.380535 2.198567 1.093034 2.139228 3.493726 19 H 6.885621 3.493730 2.139228 1.093034 2.198566 20 H 4.178616 3.490936 3.959477 3.507296 2.196730 21 H 3.281857 2.196731 3.507300 3.959481 3.490936 22 O 5.896966 4.107654 3.562298 2.370974 1.209259 23 O 4.557264 1.209257 2.370974 3.562303 4.107657 16 17 18 19 20 16 C 0.000000 17 C 1.334316 0.000000 18 H 3.958227 3.504850 0.000000 19 H 3.504847 3.958229 2.535838 0.000000 20 H 1.093263 2.138594 5.047381 4.365267 0.000000 21 H 2.138596 1.093264 4.365272 5.047385 2.531906 22 O 2.375002 3.565577 4.496723 2.603653 2.611704 23 O 3.565581 2.375004 2.603648 4.496727 4.499079 21 22 23 21 H 0.000000 22 O 4.499074 0.000000 23 O 2.611704 5.300630 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): 1.0359837 0.7585248 0.5587126 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 417.9033445383 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000682 0.000001 -0.000218 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) = 0.582682319271E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=3.91D-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=1.52D-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= 46 RMS=7.52D-08 Max=9.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.08D-08 Max=1.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.96D-09 Max=2.19D-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 0.000176632 0.000000531 -0.000091798 2 1 0.000021959 0.000000035 -0.000010701 3 1 0.000009788 0.000000094 -0.000011693 4 6 0.000129902 0.000007297 -0.000065812 5 1 0.000012429 0.000001417 -0.000007127 6 6 0.000080744 -0.000003932 0.000011194 7 1 0.000005815 0.000002140 0.000007837 8 6 0.000128869 -0.000006911 -0.000064880 9 1 0.000012294 -0.000001274 -0.000006958 10 6 0.000079859 0.000003622 0.000011511 11 1 0.000005768 -0.000002275 0.000007972 12 6 -0.000059005 0.000008805 0.000058437 13 6 0.000131828 0.000038060 -0.000111551 14 6 0.000132075 -0.000037023 -0.000111712 15 6 -0.000058910 -0.000008935 0.000058173 16 6 -0.000161411 -0.000007962 0.000109168 17 6 -0.000161502 0.000007329 0.000109294 18 1 0.000008185 -0.000014280 -0.000050986 19 1 0.000008104 0.000014434 -0.000051001 20 1 -0.000013180 0.000004611 0.000024564 21 1 -0.000013146 -0.000004699 0.000024592 22 8 -0.000238570 0.000019459 0.000080478 23 8 -0.000238527 -0.000020541 0.000080998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238570 RMS 0.000074596 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000011( 1) 3 H 1 0.000013( 2) 2 0.000018( 23) 4 C 1 -0.000091( 3) 2 0.000113( 24) 3 0.000000( 44) 0 5 H 4 -0.000002( 4) 1 -0.000007( 25) 2 -0.000024( 45) 0 6 C 4 -0.000044( 5) 1 -0.000092( 26) 2 0.000185( 46) 0 7 H 6 -0.000009( 6) 4 -0.000007( 27) 1 -0.000004( 47) 0 8 C 1 0.000130( 7) 4 0.000234( 28) 6 -0.000010( 48) 0 9 H 8 -0.000001( 8) 1 -0.000007( 29) 4 0.000023( 49) 0 10 C 8 -0.000044( 9) 1 -0.000092( 30) 4 -0.000171( 50) 0 11 H 10 -0.000009( 10) 8 -0.000007( 31) 1 0.000004( 51) 0 12 C 8 0.000550( 11) 1 0.001033( 32) 4 0.000669( 52) 0 13 C 12 -0.000009( 12) 8 -0.000144( 33) 1 -0.001307( 53) 0 14 C 13 0.000011( 13) 12 0.000182( 34) 8 -0.003119( 54) 0 15 C 14 -0.000218( 14) 13 -0.000099( 35) 12 -0.002783( 55) 0 16 C 15 -0.000148( 15) 14 -0.000513( 36) 13 -0.001507( 56) 0 17 C 16 0.000004( 16) 15 -0.000243( 37) 14 -0.000453( 57) 0 18 H 13 -0.000048( 17) 12 -0.000029( 38) 8 -0.000036( 58) 0 19 H 14 -0.000048( 18) 13 0.000029( 39) 12 -0.000033( 59) 0 20 H 16 -0.000012( 19) 15 -0.000024( 40) 14 0.000043( 60) 0 21 H 17 -0.000012( 20) 16 0.000003( 41) 15 0.000046( 61) 0 22 O 15 -0.000022( 21) 14 -0.000055( 42) 13 0.000495( 62) 0 23 O 12 -0.000022( 22) 8 0.000462( 43) 1 0.000345( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.003118657 RMS 0.000626205 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 = 0.000000044 at pt 161 Maximum DWI gradient std dev = 0.059258123 at pt 385 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31017 NET REACTION COORDINATE UP TO THIS POINT = 9.62724 # 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 2.018354 0.005806 -0.829230 2 1 0 1.764687 0.003726 0.244573 3 1 0 3.123477 0.008269 -0.894918 4 6 0 1.424847 -1.176730 -1.567560 5 1 0 1.646246 -2.187744 -1.282341 6 6 0 0.636839 -0.732354 -2.573755 7 1 0 0.083886 -1.313483 -3.288764 8 6 0 1.419771 1.187892 -1.564176 9 1 0 1.636820 2.199028 -1.276067 10 6 0 0.633669 0.743019 -2.571641 11 1 0 0.078213 1.323818 -3.284978 12 6 0 -0.760442 1.450719 1.099722 13 6 0 -0.214233 0.663848 2.254934 14 6 0 -0.210604 -0.669653 2.253770 15 6 0 -0.752514 -1.457463 1.097177 16 6 0 -1.480792 -0.671571 0.051166 17 6 0 -1.484425 0.662697 0.052329 18 1 0 0.178577 1.265226 3.078867 19 1 0 0.185475 -1.270322 3.076655 20 1 0 -1.980607 -1.271001 -0.714430 21 1 0 -1.987487 1.260733 -0.712231 22 8 0 -0.603322 -2.654934 1.018628 23 8 0 -0.617813 2.649125 1.023292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103359 0.000000 3 H 1.107077 1.773350 0.000000 4 C 1.515181 2.189245 2.177617 0.000000 5 H 2.270558 2.673581 2.674842 1.073553 0.000000 6 C 2.344532 3.123592 3.090370 1.353091 2.191988 7 H 3.395880 4.128511 4.088599 2.186189 2.689059 8 C 1.515181 2.189243 2.177620 2.364630 3.394943 9 H 2.270562 2.673582 2.674855 3.394944 4.386786 10 C 2.344533 3.123590 3.090373 2.306422 3.358122 11 H 3.395881 4.128507 4.088605 3.318990 4.335937 12 C 3.678360 3.033372 4.598269 4.335132 4.970390 13 C 3.863875 2.897144 4.635910 4.548161 4.909712 14 C 3.863856 2.896910 4.635722 4.187409 4.272771 15 C 3.678302 3.032872 4.597839 3.452612 3.456799 16 C 3.671234 3.320628 4.749375 3.364253 3.722283 17 C 3.671254 3.320832 4.749559 3.804128 4.439308 18 H 4.499348 3.484301 5.103268 5.394963 5.753015 19 H 4.499320 3.483935 5.102945 4.807654 4.687895 20 H 4.199417 4.070853 5.265053 3.511956 3.783782 21 H 4.199440 4.071161 5.265359 4.279818 5.041928 22 O 4.167409 3.643501 4.964206 3.603737 3.251658 23 O 4.167535 3.644289 4.964968 5.051944 5.816975 6 7 8 9 10 6 C 0.000000 7 H 1.074573 0.000000 8 C 2.306421 3.318986 0.000000 9 H 3.358118 4.335930 1.073552 0.000000 10 C 1.475379 2.246270 1.353090 2.191982 0.000000 11 H 2.246274 2.637310 2.186187 2.689047 1.074574 12 C 4.495846 5.254761 3.452356 3.457051 3.990399 13 C 5.098033 5.893327 4.186908 4.272136 4.901126 14 C 4.901743 5.587570 4.548111 4.909384 5.098336 15 C 3.991469 4.467301 4.335842 4.971029 4.497094 16 C 3.373169 3.743716 3.805286 4.440877 3.653920 17 C 3.652704 4.186621 3.365007 3.723858 3.373128 18 H 6.012692 6.870621 4.806703 4.686566 5.692807 19 H 5.693880 6.366376 5.394777 5.752302 6.013125 20 H 3.255496 3.300172 4.281448 5.044038 3.786813 21 H 3.784806 4.189952 3.512909 3.786015 3.255133 22 O 4.259052 4.563483 5.052830 5.817629 5.095710 23 O 5.093849 5.898175 3.603047 3.251616 4.257110 11 12 13 14 15 11 H 0.000000 12 C 4.465987 0.000000 13 C 5.586745 1.500676 0.000000 14 C 5.893648 2.475910 1.333506 0.000000 15 C 5.256322 2.908195 2.475906 1.500673 0.000000 16 C 4.188310 2.474366 2.871256 2.542606 1.497383 17 C 3.743867 1.497385 2.542608 2.871257 2.474365 18 H 6.364906 2.198450 1.093079 2.139159 3.493861 19 H 6.871059 3.493865 2.139160 1.093079 2.198449 20 H 4.192797 3.491090 3.959904 3.507812 2.196566 21 H 3.300020 2.196567 3.507816 3.959908 3.491090 22 O 5.900507 4.109458 3.562886 2.370895 1.209282 23 O 4.560930 1.209281 2.370895 3.562890 4.109461 16 17 18 19 20 16 C 0.000000 17 C 1.334273 0.000000 18 H 3.958745 3.505502 0.000000 19 H 3.505500 3.958746 2.535558 0.000000 20 H 1.093284 2.138529 5.048131 4.366261 0.000000 21 H 2.138530 1.093285 4.366266 5.048134 2.531744 22 O 2.374798 3.566055 4.497066 2.602850 2.610684 23 O 3.566059 2.374801 2.602845 4.497070 4.499363 21 22 23 21 H 0.000000 22 O 4.499359 0.000000 23 O 2.610685 5.304080 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): 1.0319932 0.7549879 0.5575550 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 417.5263359379 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000722 0.000002 -0.000215 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) = 0.577625596355E-02 A.U. after 12 cycles NFock= 11 Conv=0.57D-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=4.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.41D-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= 45 RMS=7.46D-08 Max=9.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.08D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.91D-09 Max=2.22D-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 0.000137496 0.000000419 -0.000061798 2 1 0.000017472 0.000000032 -0.000008442 3 1 0.000006498 0.000000075 -0.000008582 4 6 0.000098579 0.000006777 -0.000040599 5 1 0.000009389 0.000001257 -0.000004635 6 6 0.000061440 -0.000003675 0.000023798 7 1 0.000004738 0.000001943 0.000007912 8 6 0.000097765 -0.000006550 -0.000039831 9 1 0.000009285 -0.000001135 -0.000004486 10 6 0.000060702 0.000003327 0.000024031 11 1 0.000004710 -0.000002073 0.000008028 12 6 -0.000033724 0.000022769 0.000055457 13 6 0.000122967 0.000047491 -0.000124157 14 6 0.000123267 -0.000046485 -0.000124313 15 6 -0.000033565 -0.000022781 0.000055195 16 6 -0.000121579 -0.000006267 0.000082930 17 6 -0.000121652 0.000005832 0.000083041 18 1 0.000002632 -0.000016881 -0.000057757 19 1 0.000002533 0.000017020 -0.000057766 20 1 -0.000009250 0.000003936 0.000019872 21 1 -0.000009220 -0.000004000 0.000019897 22 8 -0.000215324 0.000042901 0.000075896 23 8 -0.000215160 -0.000043933 0.000076312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215324 RMS 0.000064781 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000008( 1) 3 H 1 0.000009( 2) 2 0.000014( 23) 4 C 1 -0.000082( 3) 2 0.000102( 24) 3 0.000000( 44) 0 5 H 4 -0.000001( 4) 1 -0.000007( 25) 2 -0.000017( 45) 0 6 C 4 -0.000049( 5) 1 -0.000076( 26) 2 0.000162( 46) 0 7 H 6 -0.000009( 6) 4 -0.000007( 27) 1 -0.000002( 47) 0 8 C 1 0.000115( 7) 4 0.000210( 28) 6 -0.000046( 48) 0 9 H 8 -0.000001( 8) 1 -0.000007( 29) 4 0.000017( 49) 0 10 C 8 -0.000049( 9) 1 -0.000076( 30) 4 -0.000113( 50) 0 11 H 10 -0.000009( 10) 8 -0.000007( 31) 1 0.000002( 51) 0 12 C 8 0.000368( 11) 1 0.000727( 32) 4 0.000407( 52) 0 13 C 12 -0.000083( 12) 8 -0.000273( 33) 1 -0.001126( 53) 0 14 C 13 0.000009( 13) 12 0.000066( 34) 8 -0.002491( 54) 0 15 C 14 -0.000192( 14) 13 -0.000062( 35) 12 -0.002166( 55) 0 16 C 15 -0.000115( 15) 14 -0.000398( 36) 13 -0.001134( 56) 0 17 C 16 0.000003( 16) 15 -0.000189( 37) 14 -0.000341( 57) 0 18 H 13 -0.000056( 17) 12 -0.000034( 38) 8 -0.000029( 58) 0 19 H 14 -0.000056( 18) 13 0.000034( 39) 12 -0.000026( 59) 0 20 H 16 -0.000010( 19) 15 -0.000019( 40) 14 0.000033( 60) 0 21 H 17 -0.000010( 20) 16 0.000003( 41) 15 0.000035( 61) 0 22 O 15 -0.000045( 21) 14 -0.000058( 42) 13 0.000448( 62) 0 23 O 12 -0.000045( 22) 8 0.000423( 43) 1 0.000305( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002491204 RMS 0.000493730 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 = 0.000000036 at pt 191 Maximum DWI gradient std dev = 0.083204923 at pt 383 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31020 NET REACTION COORDINATE UP TO THIS POINT = 9.93744 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001494 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.675336 0.004971 -0.603060 2 1 0 1.681958 0.005005 0.496149 3 1 0 2.743680 0.004898 -0.907071 4 6 0 0.928636 -1.150051 -1.252996 5 1 0 1.097349 -2.179411 -0.976145 6 6 0 0.508295 -0.693920 -2.534080 7 1 0 0.155071 -1.326218 -3.330787 8 6 0 0.928686 1.159357 -1.252849 9 1 0 1.090344 2.188354 -0.971301 10 6 0 0.507386 0.704430 -2.533300 11 1 0 0.152671 1.337059 -3.329115 12 6 0 -0.569447 1.462245 0.981469 13 6 0 -0.281291 0.663360 2.220083 14 6 0 -0.277292 -0.669791 2.219022 15 6 0 -0.560546 -1.468328 0.979378 16 6 0 -0.858636 -0.708547 -0.263758 17 6 0 -0.864792 0.702891 -0.261239 18 1 0 -0.082510 1.261520 3.112916 19 1 0 -0.074925 -1.268155 3.110922 20 1 0 -1.485902 -1.246799 -0.980731 21 1 0 -1.491869 1.238956 -0.979484 22 8 0 -0.538281 -2.682464 1.010883 23 8 0 -0.552786 2.676542 1.015249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099229 0.000000 3 H 1.110757 1.759625 0.000000 4 C 1.521201 2.227365 2.178980 0.000000 5 H 2.290150 2.698349 2.736126 1.079210 0.000000 6 C 2.362049 3.323894 2.851746 1.423348 2.231778 7 H 3.394667 4.330009 3.787765 2.224107 2.675849 8 C 1.520631 2.226868 2.178656 2.309408 3.354457 9 H 2.290192 2.696374 2.739549 3.354169 4.367774 10 C 2.362028 3.323609 2.852188 2.292538 3.330065 11 H 3.394753 4.329634 3.788704 3.331382 4.335257 12 C 3.110214 2.725419 4.082555 3.749824 4.457816 13 C 3.497428 2.694388 4.400354 4.100568 4.494204 14 C 3.497457 2.694865 4.399310 3.706726 3.791791 15 C 3.110287 2.726361 4.080073 2.702306 2.660512 16 C 2.654288 2.746130 3.728208 2.089943 2.548885 17 C 2.656348 2.747111 3.731671 2.762854 3.559320 18 H 4.298537 3.397006 5.072154 5.089134 5.472887 19 H 4.298596 3.397736 5.070451 4.479383 4.348417 20 H 3.420963 3.712616 4.411522 2.431765 2.746447 21 H 3.419884 3.711241 4.412258 3.411892 4.288275 22 O 3.837606 3.523763 4.655291 3.102464 2.622332 23 O 3.836763 3.521457 4.658292 4.688536 5.501716 6 7 8 9 10 6 C 0.000000 7 H 1.076712 0.000000 8 C 2.291924 3.330824 0.000000 9 H 3.329950 4.335219 1.078999 0.000000 10 C 1.398351 2.209897 1.422676 2.231975 0.000000 11 H 2.209847 2.663278 2.223659 2.676419 1.076737 12 C 4.262589 5.186136 2.707087 2.663728 3.753325 13 C 5.006768 5.912782 3.710972 3.793668 4.818542 14 C 4.817645 5.605195 4.105369 4.496396 5.008869 15 C 3.753201 4.371479 3.755713 4.461155 4.266177 16 C 2.650109 3.288736 2.768011 3.562467 3.002223 17 C 3.000377 3.818315 2.099575 2.556041 2.654268 18 H 6.005111 6.947959 4.482506 4.349188 5.704216 19 H 5.704029 6.446075 5.093383 5.474472 6.007281 20 H 2.587545 2.867379 3.419629 4.293880 3.192328 21 H 3.186446 3.849825 2.437243 2.751227 2.587872 22 O 4.197189 4.601113 4.694259 5.505120 5.012555 23 O 5.008358 5.950729 3.104977 2.623849 4.195878 11 12 13 14 15 11 H 0.000000 12 C 4.372443 0.000000 13 C 5.606763 1.501804 0.000000 14 C 5.915584 2.482432 1.333158 0.000000 15 C 5.190567 2.930587 2.482221 1.501535 0.000000 16 C 3.821473 2.519237 2.895672 2.550227 1.487115 17 C 3.293822 1.485991 2.549312 2.895014 2.519104 18 H 6.446765 2.195555 1.092913 2.137042 3.497509 19 H 6.950757 3.497743 2.137038 1.092922 2.195308 20 H 3.856961 3.468290 3.917269 3.468730 2.178850 21 H 2.869652 2.178545 3.469011 3.917774 3.468990 22 O 5.955633 4.144931 3.566896 2.361899 1.214749 23 O 4.600585 1.214881 2.361829 3.566919 4.145032 16 17 18 19 20 16 C 0.000000 17 C 1.411454 0.000000 18 H 3.985656 3.508411 0.000000 19 H 3.509391 3.985019 2.529687 0.000000 20 H 1.094179 2.169040 5.001911 4.328156 0.000000 21 H 2.169335 1.093832 4.328341 5.002475 2.485762 22 O 2.371431 3.631189 4.492358 2.573934 2.631662 23 O 3.631561 2.371090 2.573646 4.492308 4.499694 21 22 23 21 H 0.000000 22 O 4.499825 0.000000 23 O 2.632013 5.359028 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): 1.1381307 0.9472568 0.6135882 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 434.9028339920 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= -0.009869 -0.000031 0.002798 Rot= 0.999997 -0.000003 0.002562 0.000007 Ang= -0.29 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) = 0.472165594112E-01 A.U. after 19 cycles NFock= 18 Conv=0.41D-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=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.28D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.38D-04 Max=6.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.34D-04 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=3.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.22D-06 Max=4.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.13D-06 Max=1.23D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.45D-07 Max=3.59D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 42 RMS=5.91D-08 Max=7.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.95D-09 Max=3.95D-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 0.001221018 -0.000007600 0.000365136 2 1 0.000348511 0.000001484 0.000014009 3 1 -0.000120231 -0.000002713 -0.000256171 4 6 -0.010578539 0.001374641 0.009334301 5 1 0.000014517 0.000099325 -0.000113536 6 6 -0.001402499 0.003661268 -0.003309512 7 1 0.000458932 -0.000064951 -0.000112310 8 6 -0.010526262 -0.001431133 0.009327536 9 1 0.000024812 -0.000084191 -0.000117016 10 6 -0.001394995 -0.003665274 -0.003348893 11 1 0.000460061 0.000066620 -0.000114336 12 6 -0.000062508 0.000134451 -0.000234529 13 6 -0.000255481 0.000006602 -0.000432064 14 6 -0.000258320 -0.000006129 -0.000428350 15 6 -0.000053701 -0.000121677 -0.000260811 16 6 0.011756159 -0.005697213 -0.006036489 17 6 0.011693115 0.005743140 -0.006016007 18 1 -0.000042171 0.000004292 -0.000023557 19 1 -0.000042617 -0.000004170 -0.000022585 20 1 -0.000405092 0.000300088 0.000448741 21 1 -0.000420789 -0.000295485 0.000437322 22 8 -0.000208479 -0.000209325 0.000450662 23 8 -0.000205443 0.000197951 0.000448456 ------------------------------------------------------------------- Cartesian Forces: Max 0.011756159 RMS 0.003553296 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000014( 1) 3 H 1 -0.000048( 2) 2 0.000586( 23) 4 C 1 -0.000883( 3) 2 0.000731( 24) 3 -0.000008( 44) 0 5 H 4 -0.000123( 4) 1 0.000081( 25) 2 -0.000135( 45) 0 6 C 4 0.004509( 5) 1 -0.005939( 26) 2 0.001166( 46) 0 7 H 6 -0.000034( 6) 4 -0.000106( 27) 1 -0.000782( 47) 0 8 C 1 -0.006088( 7) 4 -0.024564( 28) 6 -0.002188( 48) 0 9 H 8 -0.000109( 8) 1 0.000082( 29) 4 0.000152( 49) 0 10 C 8 0.004543( 9) 1 -0.005941( 30) 4 0.000957( 50) 0 11 H 10 -0.000032( 10) 8 -0.000107( 31) 1 0.000785( 51) 0 12 C 8 -0.021549( 11) 1 -0.034545( 32) 4 -0.033158( 52) 0 13 C 12 -0.005467( 12) 8 0.003613( 33) 1 0.024814( 53) 0 14 C 13 0.000366( 13) 12 -0.006270( 34) 8 0.085695( 54) 0 15 C 14 0.004984( 14) 13 0.009313( 35) 12 0.115609( 55) 0 16 C 15 0.004463( 15) 14 0.016384( 36) 13 0.088024( 56) 0 17 C 16 0.005390( 16) 15 0.007088( 37) 14 0.027783( 57) 0 18 H 13 -0.000025( 17) 12 -0.000044( 38) 8 0.000067( 58) 0 19 H 14 -0.000024( 18) 13 0.000043( 39) 12 0.000063( 59) 0 20 H 16 -0.000230( 19) 15 -0.000081( 40) 14 0.001191( 60) 0 21 H 17 -0.000212( 20) 16 -0.000446( 41) 15 0.001079( 61) 0 22 O 15 0.000216( 21) 14 -0.000882( 42) 13 0.000612( 62) 0 23 O 12 0.000207( 22) 8 0.001110( 43) 1 -0.000174( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.115609113 RMS 0.023207518 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 = 0.000016250 at pt 41 Maximum DWI gradient std dev = 0.042238317 at pt 1 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31067 NET REACTION COORDINATE UP TO THIS POINT = 0.31067 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.677190 0.004960 -0.602553 2 1 0 1.688769 0.004997 0.497300 3 1 0 2.742083 0.004882 -0.912246 4 6 0 0.911573 -1.147592 -1.238362 5 1 0 1.098108 -2.179035 -0.978009 6 6 0 0.506214 -0.687904 -2.539149 7 1 0 0.163616 -1.328262 -3.333899 8 6 0 0.911679 1.156798 -1.238240 9 1 0 1.091094 2.188054 -0.973145 10 6 0 0.505318 0.698411 -2.538387 11 1 0 0.161236 1.339118 -3.332254 12 6 0 -0.569656 1.462362 0.981119 13 6 0 -0.281690 0.663360 2.219484 14 6 0 -0.277694 -0.669792 2.218422 15 6 0 -0.560752 -1.468444 0.979015 16 6 0 -0.839604 -0.716908 -0.273314 17 6 0 -0.845851 0.711363 -0.270760 18 1 0 -0.083182 1.261492 3.112472 19 1 0 -0.075605 -1.268129 3.110480 20 1 0 -1.495822 -1.242852 -0.974007 21 1 0 -1.501840 1.234970 -0.972843 22 8 0 -0.538509 -2.682845 1.011454 23 8 0 -0.553014 2.676923 1.015820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099914 0.000000 3 H 1.109012 1.759628 0.000000 4 C 1.522761 2.223740 2.187537 0.000000 5 H 2.290445 2.701002 2.734314 1.080025 0.000000 6 C 2.366780 3.331451 2.850593 1.437941 2.238519 7 H 3.395385 4.333792 3.780234 2.232343 2.673445 8 C 1.522116 2.223199 2.187136 2.304390 3.351158 9 H 2.290578 2.699104 2.737830 3.350986 4.367098 10 C 2.366773 3.331182 2.851041 2.294087 3.326541 11 H 3.395491 4.333442 3.781190 3.336332 4.335619 12 C 3.111327 2.731021 4.083711 3.732559 4.458631 13 C 3.497798 2.698531 4.402786 4.081682 4.495221 14 C 3.497823 2.698996 4.401741 3.686734 3.793128 15 C 3.111376 2.731926 4.081210 2.680942 2.662086 16 C 2.638890 2.740011 3.709137 2.045343 2.527675 17 C 2.640990 2.741016 3.712667 2.735052 3.554375 18 H 4.298744 3.399664 5.075387 5.071784 5.474004 19 H 4.298797 3.400378 5.073681 4.461107 4.350068 20 H 3.429726 3.723371 4.418201 2.423738 2.757704 21 H 3.428742 3.722115 4.419013 3.401715 4.291292 22 O 3.839093 3.528401 4.656907 3.085679 2.624939 23 O 3.838272 3.526137 4.659926 4.674748 5.502898 6 7 8 9 10 6 C 0.000000 7 H 1.076596 0.000000 8 C 2.293402 3.335702 0.000000 9 H 3.326498 4.335650 1.079794 0.000000 10 C 1.386315 2.203861 1.437230 2.238785 0.000000 11 H 2.203824 2.667381 2.231882 2.674084 1.076625 12 C 4.263029 5.190823 2.685755 2.665308 3.758472 13 C 5.009121 5.916495 3.690999 3.795011 4.822650 14 C 4.821755 5.608619 4.086509 4.497440 5.011220 15 C 3.758342 4.375567 3.738472 4.462007 4.266601 16 C 2.635540 3.278320 2.740228 3.557550 2.990401 17 C 2.988581 3.816007 2.055078 2.534901 2.639689 18 H 6.007358 6.951506 4.464237 4.350829 5.709256 19 H 5.709069 6.449097 5.076058 5.475617 6.009530 20 H 2.601112 2.886194 3.409429 4.296889 3.196928 21 H 3.191087 3.862445 2.429326 2.762550 2.601444 22 O 4.204523 4.605427 4.680495 5.506351 5.012368 23 O 5.008176 5.956100 3.088186 2.626417 4.203209 11 12 13 14 15 11 H 0.000000 12 C 4.376594 0.000000 13 C 5.610225 1.501625 0.000000 14 C 5.919323 2.482386 1.333158 0.000000 15 C 5.195258 2.930820 2.482182 1.501365 0.000000 16 C 3.819166 2.528970 2.903523 2.554743 1.486907 17 C 3.283450 1.485760 2.553801 2.902830 2.528790 18 H 6.449826 2.195376 1.092976 2.137059 3.497465 19 H 6.954325 3.497691 2.137052 1.092984 2.195138 20 H 3.869591 3.463883 3.912307 3.464656 2.177050 21 H 2.888510 2.176842 3.465033 3.912905 3.464656 22 O 5.961008 4.145435 3.566845 2.361606 1.215038 23 O 4.604956 1.215171 2.361538 3.566869 4.145538 16 17 18 19 20 16 C 0.000000 17 C 1.428286 0.000000 18 H 3.993719 3.511491 0.000000 19 H 3.512491 3.993050 2.529634 0.000000 20 H 1.094629 2.176229 4.996660 4.324429 0.000000 21 H 2.176631 1.094260 4.324707 4.997316 2.477829 22 O 2.367740 3.641315 4.492149 2.573249 2.632885 23 O 3.641715 2.367376 2.572963 4.492099 4.495880 21 22 23 21 H 0.000000 22 O 4.496077 0.000000 23 O 2.633303 5.359790 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): 1.1400823 0.9500335 0.6141716 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 435.1217719913 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000026 0.000000 -0.000015 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) = 0.432344327451E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-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=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.26D-03 Max=2.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.31D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.27D-04 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=3.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.96D-06 Max=4.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.09D-06 Max=1.38D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.36D-07 Max=3.49D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=5.34D-08 Max=6.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.33D-08 Max=1.10D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.30D-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 0.002076916 -0.000009838 0.000834910 2 1 0.000767554 0.000000239 0.000076158 3 1 -0.000239273 -0.000003768 -0.000607430 4 6 -0.021467591 0.003112248 0.017466128 5 1 0.000018836 0.000176399 -0.000218697 6 6 -0.002424836 0.006037192 -0.005684779 7 1 0.000955616 -0.000187389 -0.000274963 8 6 -0.021338419 -0.003230171 0.017397037 9 1 0.000003494 -0.000170358 -0.000207188 10 6 -0.002397389 -0.006040451 -0.005700862 11 1 0.000957865 0.000188520 -0.000277253 12 6 -0.000075952 0.000372106 -0.000329811 13 6 -0.000584226 -0.000011816 -0.000763244 14 6 -0.000590029 0.000009625 -0.000761818 15 6 -0.000068307 -0.000375152 -0.000327936 16 6 0.023654924 -0.009806433 -0.012061190 17 6 0.023488318 0.009943067 -0.011979381 18 1 -0.000057089 0.000002537 -0.000043911 19 1 -0.000057744 -0.000002567 -0.000043320 20 1 -0.000856576 0.000518925 0.000773342 21 1 -0.000857559 -0.000521564 0.000763613 22 8 -0.000455170 -0.000494022 0.000985349 23 8 -0.000453360 0.000492673 0.000985248 ------------------------------------------------------------------- Cartesian Forces: Max 0.023654924 RMS 0.006921203 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000076( 1) 3 H 1 -0.000068( 2) 2 0.001364( 23) 4 C 1 -0.000914( 3) 2 0.001555( 24) 3 -0.000008( 44) 0 5 H 4 -0.000225( 4) 1 0.000177( 25) 2 -0.000250( 45) 0 6 C 4 0.007667( 5) 1 -0.009522( 26) 2 0.002466( 46) 0 7 H 6 -0.000010( 6) 4 -0.000259( 27) 1 -0.001660( 47) 0 8 C 1 -0.011621( 7) 4 -0.045297( 28) 6 -0.003412( 48) 0 9 H 8 -0.000219( 8) 1 0.000187( 29) 4 0.000215( 49) 0 10 C 8 0.007672( 9) 1 -0.009564( 30) 4 0.000857( 50) 0 11 H 10 -0.000009( 10) 8 -0.000258( 31) 1 0.001665( 51) 0 12 C 8 -0.042708( 11) 1 -0.068940( 32) 4 -0.065026( 52) 0 13 C 12 -0.010569( 12) 8 0.008871( 33) 1 0.050558( 53) 0 14 C 13 0.000879( 13) 12 -0.010943( 34) 8 0.171754( 54) 0 15 C 14 0.009938( 14) 13 0.019628( 35) 12 0.232300( 55) 0 16 C 15 0.009045( 15) 14 0.032974( 36) 13 0.176907( 56) 0 17 C 16 0.009307( 16) 15 0.014270( 37) 14 0.055774( 57) 0 18 H 13 -0.000045( 17) 12 -0.000068( 38) 8 0.000086( 58) 0 19 H 14 -0.000045( 18) 13 0.000066( 39) 12 0.000081( 59) 0 20 H 16 -0.000311( 19) 15 -0.000141( 40) 14 0.002303( 60) 0 21 H 17 -0.000305( 20) 16 -0.000868( 41) 15 0.002054( 61) 0 22 O 15 0.000510( 21) 14 -0.001927( 42) 13 0.001337( 62) 0 23 O 12 0.000512( 22) 8 0.002439( 43) 1 -0.000374( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.232299605 RMS 0.046466196 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 = 0.000015128 at pt 13 Maximum DWI gradient std dev = 0.012333247 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31058 NET REACTION COORDINATE UP TO THIS POINT = 0.62124 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.678740 0.004951 -0.601882 2 1 0 1.696324 0.004995 0.498297 3 1 0 2.739749 0.004847 -0.918494 4 6 0 0.893911 -1.145002 -1.224260 5 1 0 1.098256 -2.177960 -0.979830 6 6 0 0.504292 -0.683061 -2.543666 7 1 0 0.173068 -1.330491 -3.337063 8 6 0 0.894108 1.154108 -1.224184 9 1 0 1.091083 2.187032 -0.974845 10 6 0 0.503419 0.693563 -2.542915 11 1 0 0.170711 1.341357 -3.335441 12 6 0 -0.569656 1.462660 0.980899 13 6 0 -0.282202 0.663347 2.218884 14 6 0 -0.278211 -0.669781 2.217823 15 6 0 -0.560747 -1.468744 0.978797 16 6 0 -0.820123 -0.724751 -0.283125 17 6 0 -0.826495 0.719323 -0.280513 18 1 0 -0.083693 1.261438 3.112044 19 1 0 -0.076123 -1.268074 3.110055 20 1 0 -1.504397 -1.238328 -0.967444 21 1 0 -1.510421 1.230415 -0.966369 22 8 0 -0.538817 -2.683178 1.012078 23 8 0 -0.553321 2.677256 1.016444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100319 0.000000 3 H 1.107241 1.759554 0.000000 4 C 1.525025 2.221161 2.196078 0.000000 5 H 2.290176 2.703301 2.731832 1.080974 0.000000 6 C 2.371331 3.338846 2.848099 1.451215 2.243457 7 H 3.395832 4.337490 3.771002 2.240081 2.670342 8 C 1.524293 2.220575 2.195595 2.299110 3.347247 9 H 2.290397 2.701435 2.735544 3.347167 4.365000 10 C 2.371324 3.338581 2.848551 2.296009 3.323058 11 H 3.395951 4.337154 3.771981 3.340971 4.335301 12 C 3.112137 2.737218 4.084737 3.715461 4.458756 13 C 3.497928 2.703408 4.405559 4.063078 4.495605 14 C 3.497951 2.703865 4.404508 3.667103 3.793976 15 C 3.112173 2.738094 4.082212 2.659755 2.662986 16 C 2.622668 2.734164 3.688997 2.000065 2.505473 17 C 2.624845 2.735220 3.692640 2.706688 3.547951 18 H 4.298624 3.402761 5.078984 5.054719 5.474476 19 H 4.298675 3.403462 5.077270 4.443241 4.351346 20 H 3.436821 3.733479 4.422743 2.413824 2.767104 21 H 3.435893 3.732307 4.423601 3.389679 4.292132 22 O 3.840373 3.533568 4.658496 3.069186 2.627347 23 O 3.839569 3.531340 4.661552 4.660997 5.503266 6 7 8 9 10 6 C 0.000000 7 H 1.076269 0.000000 8 C 2.295251 3.340269 0.000000 9 H 3.323093 4.335411 1.080694 0.000000 10 C 1.376624 2.199227 1.450446 2.243800 0.000000 11 H 2.199193 2.671850 2.239592 2.671079 1.076303 12 C 4.263806 5.195973 2.664621 2.666028 3.763013 13 C 5.011314 5.920406 3.671413 3.795713 4.826266 14 C 4.825377 5.612215 4.067963 4.497719 5.013410 15 C 3.762891 4.379982 3.721436 4.462057 4.267374 16 C 2.620279 3.268010 2.711880 3.551009 2.978260 17 C 2.976497 3.813576 2.009982 2.512642 2.624461 18 H 6.009480 6.955214 4.446401 4.351952 5.713645 19 H 5.713464 6.452234 5.059046 5.475996 6.011652 20 H 2.612973 2.904733 3.397425 4.297634 3.200881 21 H 3.195047 3.874606 2.419515 2.771824 2.613285 22 O 4.210921 4.609942 4.666788 5.506667 5.012645 23 O 5.008458 5.961770 3.071717 2.628615 4.209605 11 12 13 14 15 11 H 0.000000 12 C 4.381056 0.000000 13 C 5.613854 1.501378 0.000000 14 C 5.923255 2.482383 1.333134 0.000000 15 C 5.200418 2.931418 2.482180 1.501118 0.000000 16 C 3.816699 2.538751 2.911395 2.559576 1.487699 17 C 3.273215 1.486499 2.558588 2.910654 2.538527 18 H 6.452997 2.195091 1.093093 2.137071 3.497458 19 H 6.958051 3.497683 2.137064 1.093102 2.194855 20 H 3.881774 3.459063 3.906765 3.460160 2.175183 21 H 2.907064 2.175047 3.460624 3.907450 3.459915 22 O 5.966677 4.146070 3.566716 2.361251 1.215088 23 O 4.609529 1.215226 2.361186 3.566743 4.146178 16 17 18 19 20 16 C 0.000000 17 C 1.444090 0.000000 18 H 4.001804 3.514980 0.000000 19 H 3.516021 4.001094 2.529524 0.000000 20 H 1.095576 2.182618 4.990937 4.320515 0.000000 21 H 2.183119 1.095156 4.320875 4.991681 2.468751 22 O 2.364766 3.651104 4.491880 2.572569 2.634092 23 O 3.651536 2.364366 2.572281 4.491832 4.491343 21 22 23 21 H 0.000000 22 O 4.491600 0.000000 23 O 2.634566 5.360456 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): 1.1421307 0.9528942 0.6147356 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 435.3614190681 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000062 0.000000 -0.000030 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) = 0.370257496387E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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=9.39D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.25D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.15D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.34D-05 Max=2.66D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.52D-06 Max=4.41D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.65D-07 Max=1.47D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=1.95D-07 Max=2.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.30D-08 Max=4.79D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 1 RMS=9.82D-09 Max=1.00D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.64D-09 Max=1.61D-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 0.002200489 -0.000017649 0.001309968 2 1 0.001124582 -0.000000390 0.000108747 3 1 -0.000407829 -0.000005313 -0.000963081 4 6 -0.029954053 0.004471263 0.022872112 5 1 -0.000064564 0.000272631 -0.000256248 6 6 -0.003069832 0.006728791 -0.006892966 7 1 0.001408114 -0.000302885 -0.000411347 8 6 -0.029833441 -0.004644178 0.022815089 9 1 -0.000084969 -0.000263450 -0.000239603 10 6 -0.003032267 -0.006738520 -0.006911271 11 1 0.001412140 0.000304181 -0.000414435 12 6 0.000245640 0.000694881 -0.000279343 13 6 -0.000970045 -0.000043848 -0.001019230 14 6 -0.000978704 0.000041385 -0.001017066 15 6 0.000253262 -0.000693066 -0.000284863 16 6 0.032797242 -0.012422871 -0.016614932 17 6 0.032619591 0.012624649 -0.016542522 18 1 -0.000061430 -0.000006932 -0.000058681 19 1 -0.000062493 0.000007054 -0.000057993 20 1 -0.000968338 0.000728417 0.000961802 21 1 -0.000972270 -0.000731182 0.000949306 22 8 -0.000801773 -0.000669456 0.001473706 23 8 -0.000799053 0.000666489 0.001472852 ------------------------------------------------------------------- Cartesian Forces: Max 0.032797242 RMS 0.009410475 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000109( 1) 3 H 1 -0.000136( 2) 2 0.002179( 23) 4 C 1 -0.000021( 3) 2 0.002237( 24) 3 -0.000012( 44) 0 5 H 4 -0.000338( 4) 1 0.000284( 25) 2 -0.000174( 45) 0 6 C 4 0.009115( 5) 1 -0.010018( 26) 2 0.003364( 46) 0 7 H 6 0.000006( 6) 4 -0.000419( 27) 1 -0.002454( 47) 0 8 C 1 -0.015386( 7) 4 -0.057352( 28) 6 -0.003459( 48) 0 9 H 8 -0.000328( 8) 1 0.000295( 29) 4 0.000125( 49) 0 10 C 8 0.009121( 9) 1 -0.010090( 30) 4 -0.000019( 50) 0 11 H 10 0.000006( 10) 8 -0.000418( 31) 1 0.002462( 51) 0 12 C 8 -0.059031( 11) 1 -0.095939( 32) 4 -0.088913( 52) 0 13 C 12 -0.014245( 12) 8 0.015063( 33) 1 0.071759( 53) 0 14 C 13 0.001326( 13) 12 -0.013284( 34) 8 0.240137( 54) 0 15 C 14 0.013538( 14) 13 0.028110( 35) 12 0.325550( 55) 0 16 C 15 0.012481( 15) 14 0.045563( 36) 13 0.247548( 56) 0 17 C 16 0.011733( 16) 15 0.019786( 37) 14 0.077919( 57) 0 18 H 13 -0.000063( 17) 12 -0.000069( 38) 8 0.000088( 58) 0 19 H 14 -0.000063( 18) 13 0.000067( 39) 12 0.000083( 59) 0 20 H 16 -0.000482( 19) 15 -0.000037( 40) 14 0.002765( 60) 0 21 H 17 -0.000472( 20) 16 -0.001167( 41) 15 0.002424( 61) 0 22 O 15 0.000691( 21) 14 -0.002822( 42) 13 0.002231( 62) 0 23 O 12 0.000694( 22) 8 0.003804( 43) 1 -0.000335( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.325549784 RMS 0.064865008 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 = 0.000017578 at pt 19 Maximum DWI gradient std dev = 0.006926756 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31059 NET REACTION COORDINATE UP TO THIS POINT = 0.93183 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.679832 0.004939 -0.601065 2 1 0 1.704607 0.004988 0.499157 3 1 0 2.736548 0.004812 -0.925915 4 6 0 0.875750 -1.142263 -1.210762 5 1 0 1.097477 -2.176259 -0.981380 6 6 0 0.502508 -0.679273 -2.547580 7 1 0 0.183439 -1.332913 -3.340261 8 6 0 0.875994 1.151262 -1.210705 9 1 0 1.090161 2.185381 -0.976280 10 6 0 0.501657 0.689768 -2.546840 11 1 0 0.181114 1.343789 -3.338663 12 6 0 -0.569375 1.463105 0.980755 13 6 0 -0.282844 0.663318 2.218274 14 6 0 -0.278858 -0.669753 2.217214 15 6 0 -0.560462 -1.469186 0.978646 16 6 0 -0.800228 -0.731984 -0.293089 17 6 0 -0.806685 0.726684 -0.290450 18 1 0 -0.084108 1.261335 3.111619 19 1 0 -0.076546 -1.267970 3.109634 20 1 0 -1.511010 -1.233357 -0.961329 21 1 0 -1.517063 1.225421 -0.960334 22 8 0 -0.539230 -2.683485 1.012773 23 8 0 -0.553733 2.677562 1.017139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100500 0.000000 3 H 1.105520 1.759469 0.000000 4 C 1.527858 2.219687 2.204425 0.000000 5 H 2.289411 2.705261 2.728864 1.082095 0.000000 6 C 2.375534 3.346022 2.844065 1.463130 2.246762 7 H 3.395915 4.341090 3.759913 2.247311 2.666650 8 C 1.527047 2.219047 2.203886 2.293524 3.342760 9 H 2.289723 2.703437 2.732766 3.342778 4.361650 10 C 2.375528 3.345760 2.844522 2.298126 3.319605 11 H 3.396045 4.340770 3.760912 3.345285 4.334425 12 C 3.112448 2.743909 4.085478 3.698523 4.457952 13 C 3.497746 2.709008 4.408660 4.044842 4.495138 14 C 3.497767 2.709452 4.407604 3.647932 3.794057 15 C 3.112467 2.744747 4.082928 2.638767 2.662784 16 C 2.605494 2.728549 3.667713 1.954316 2.482128 17 C 2.607713 2.729637 3.671433 2.677783 3.539816 18 H 4.298144 3.406299 5.082975 5.038015 5.474107 19 H 4.298192 3.406981 5.081253 4.425890 4.351979 20 H 3.441605 3.742555 4.424485 2.401487 2.773747 21 H 3.440755 3.741488 4.425413 3.375529 4.290419 22 O 3.841397 3.539279 4.660062 3.053137 2.629208 23 O 3.840613 3.537097 4.663153 4.647367 5.502740 6 7 8 9 10 6 C 0.000000 7 H 1.075823 0.000000 8 C 2.297300 3.344514 0.000000 9 H 3.319723 4.334622 1.081769 0.000000 10 C 1.369041 2.195909 1.462314 2.247189 0.000000 11 H 2.195879 2.676703 2.246805 2.667489 1.075860 12 C 4.264723 5.201502 2.643640 2.665657 3.766840 13 C 5.013251 5.924497 3.652244 3.795655 4.829332 14 C 4.828446 5.615962 4.049742 4.497155 5.015348 15 C 3.766715 4.384623 3.704513 4.461183 4.268282 16 C 2.604348 3.257909 2.682975 3.542787 2.965750 17 C 2.964007 3.810989 1.964318 2.489214 2.608528 18 H 6.011374 6.959057 4.429041 4.352435 5.717340 19 H 5.717162 6.455460 5.042356 5.475540 6.013548 20 H 2.622491 2.922394 3.383251 4.295822 3.203605 21 H 3.197793 3.885979 2.407262 2.778380 2.622814 22 O 4.216420 4.614673 4.653171 5.506097 5.013295 23 O 5.009112 5.967769 3.055650 2.630275 4.215106 11 12 13 14 15 11 H 0.000000 12 C 4.385754 0.000000 13 C 5.617636 1.501070 0.000000 14 C 5.927368 2.482400 1.333077 0.000000 15 C 5.205950 2.932305 2.482200 1.500815 0.000000 16 C 3.814103 2.548408 2.919160 2.564629 1.489384 17 C 3.263152 1.488152 2.563615 2.918393 2.548152 18 H 6.456259 2.194716 1.093247 2.137051 3.497461 19 H 6.961911 3.497682 2.137044 1.093256 2.194487 20 H 3.893158 3.453878 3.900723 3.455284 2.173169 21 H 2.924767 2.173117 3.455836 3.901493 3.454800 22 O 5.972673 4.146823 3.566518 2.360845 1.214964 23 O 4.614321 1.215103 2.360781 3.566546 4.146932 16 17 18 19 20 16 C 0.000000 17 C 1.458684 0.000000 18 H 4.009762 3.518814 0.000000 19 H 3.519876 4.009030 2.529317 0.000000 20 H 1.096874 2.188130 4.984822 4.316437 0.000000 21 H 2.188722 1.096412 4.316881 4.985653 2.458786 22 O 2.362573 3.660489 4.491536 2.571884 2.635205 23 O 3.660937 2.362139 2.571594 4.491489 4.486201 21 22 23 21 H 0.000000 22 O 4.486520 0.000000 23 O 2.635739 5.361069 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): 1.1443180 0.9558682 0.6152908 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 435.6276500362 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000102 0.000000 -0.000048 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) = 0.292962022653E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=2.76D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.97D-04 Max=4.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.02D-05 Max=1.90D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.01D-06 Max=3.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.14D-07 Max=9.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.58D-07 Max=1.44D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=3.47D-08 Max=3.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.79D-09 Max=7.42D-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 0.001595059 -0.000027068 0.001741006 2 1 0.001422004 -0.000001636 0.000112131 3 1 -0.000617007 -0.000005669 -0.001316326 4 6 -0.035719839 0.005436453 0.025558830 5 1 -0.000221257 0.000380133 -0.000242003 6 6 -0.003347433 0.006190138 -0.006970530 7 1 0.001781702 -0.000391793 -0.000492639 8 6 -0.035685411 -0.005658486 0.025560092 9 1 -0.000242190 -0.000371647 -0.000224068 10 6 -0.003306038 -0.006209208 -0.006989337 11 1 0.001787662 0.000393226 -0.000496544 12 6 0.000863284 0.001014292 -0.000242708 13 6 -0.001390884 -0.000078167 -0.001208925 14 6 -0.001400924 0.000076121 -0.001206792 15 6 0.000868250 -0.001002305 -0.000261191 16 6 0.038981316 -0.013430901 -0.019518594 17 6 0.038868924 0.013694833 -0.019502583 18 1 -0.000061214 -0.000018958 -0.000069289 19 1 -0.000062672 0.000019174 -0.000068698 20 1 -0.000826595 0.000895481 0.001017665 21 1 -0.000833032 -0.000898187 0.001005524 22 8 -0.001228451 -0.000757547 0.001908142 23 8 -0.001225252 0.000751719 0.001906837 ------------------------------------------------------------------- Cartesian Forces: Max 0.038981316 RMS 0.010979494 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000112( 1) 3 H 1 -0.000243( 2) 2 0.003012( 23) 4 C 1 0.001320( 3) 2 0.002745( 24) 3 -0.000013( 44) 0 5 H 4 -0.000459( 4) 1 0.000410( 25) 2 0.000056( 45) 0 6 C 4 0.009026( 5) 1 -0.008501( 26) 2 0.003865( 46) 0 7 H 6 -0.000008( 6) 4 -0.000577( 27) 1 -0.003090( 47) 0 8 C 1 -0.017611( 7) 4 -0.062186( 28) 6 -0.002823( 48) 0 9 H 8 -0.000448( 8) 1 0.000418( 29) 4 -0.000109( 49) 0 10 C 8 0.009035( 9) 1 -0.008602( 30) 4 -0.001163( 50) 0 11 H 10 -0.000009( 10) 8 -0.000575( 31) 1 0.003101( 51) 0 12 C 8 -0.070132( 11) 1 -0.114680( 32) 4 -0.104461( 52) 0 13 C 12 -0.016445( 12) 8 0.021446( 33) 1 0.087396( 53) 0 14 C 13 0.001656( 13) 12 -0.013827( 34) 8 0.288482( 54) 0 15 C 14 0.015647( 14) 13 0.033966( 35) 12 0.392014( 55) 0 16 C 15 0.014572( 15) 14 0.053342( 36) 13 0.297469( 56) 0 17 C 16 0.012604( 16) 15 0.023239( 37) 14 0.093484( 57) 0 18 H 13 -0.000078( 17) 12 -0.000060( 38) 8 0.000083( 58) 0 19 H 14 -0.000078( 18) 13 0.000058( 39) 12 0.000079( 59) 0 20 H 16 -0.000681( 19) 15 0.000172( 40) 14 0.002693( 60) 0 21 H 17 -0.000670( 20) 16 -0.001330( 41) 15 0.002295( 61) 0 22 O 15 0.000781( 21) 14 -0.003560( 42) 13 0.003252( 62) 0 23 O 12 0.000785( 22) 8 0.005175( 43) 1 -0.000081( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.392014025 RMS 0.077811289 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 = 0.000015326 at pt 45 Maximum DWI gradient std dev = 0.004639788 at pt 35 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31059 NET REACTION COORDINATE UP TO THIS POINT = 1.24242 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.680378 0.004923 -0.600139 2 1 0 1.713614 0.004973 0.499856 3 1 0 2.732385 0.004782 -0.934595 4 6 0 0.857221 -1.139420 -1.197881 5 1 0 1.095725 -2.174052 -0.982612 6 6 0 0.500842 -0.676354 -2.550914 7 1 0 0.194700 -1.335505 -3.343428 8 6 0 0.857450 1.148298 -1.197802 9 1 0 1.088283 2.183210 -0.977406 10 6 0 0.500010 0.686836 -2.550182 11 1 0 0.192415 1.346389 -3.341853 12 6 0 -0.568765 1.463658 0.980631 13 6 0 -0.283630 0.663274 2.217644 14 6 0 -0.279649 -0.669709 2.216585 15 6 0 -0.559852 -1.469731 0.978510 16 6 0 -0.779981 -0.738640 -0.303101 17 6 0 -0.786467 0.733485 -0.300474 18 1 0 -0.084483 1.261179 3.111189 19 1 0 -0.076930 -1.267813 3.109207 20 1 0 -1.515564 -1.228014 -0.955762 21 1 0 -1.521656 1.220064 -0.954837 22 8 0 -0.539769 -2.683779 1.013547 23 8 0 -0.554270 2.677853 1.017913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100497 0.000000 3 H 1.103893 1.759416 0.000000 4 C 1.531144 2.219313 2.212409 0.000000 5 H 2.288239 2.706962 2.725487 1.083369 0.000000 6 C 2.379279 3.352941 2.838347 1.473816 2.248678 7 H 3.395530 4.344515 3.746824 2.254054 2.662417 8 C 1.530268 2.218615 2.211851 2.287718 3.337827 9 H 2.288633 2.705191 2.729551 3.337943 4.357271 10 C 2.379274 3.352686 2.838805 2.300333 3.316148 11 H 3.395669 4.344212 3.747832 3.349303 4.333070 12 C 3.112135 2.751029 4.085829 3.681761 4.456207 13 C 3.497235 2.715353 4.412093 4.027040 4.493848 14 C 3.497252 2.715778 4.411034 3.629281 3.793357 15 C 3.112132 2.751819 4.083256 2.617991 2.661391 16 C 2.587370 2.723181 3.645295 1.908320 2.457726 17 C 2.589581 2.724273 3.649032 2.648551 3.530118 18 H 4.297310 3.410318 5.087401 5.021729 5.472925 19 H 4.297352 3.410974 5.085675 4.409096 4.351939 20 H 3.443929 3.750556 4.423268 2.386751 2.777506 21 H 3.443167 3.749606 4.424271 3.359358 4.286196 22 O 3.842155 3.545560 4.661610 3.037604 2.630458 23 O 3.841393 3.543441 4.664729 4.633964 5.501415 6 7 8 9 10 6 C 0.000000 7 H 1.075306 0.000000 8 C 2.299443 3.348467 0.000000 9 H 3.316341 4.333348 1.083005 0.000000 10 C 1.363191 2.193700 1.472971 2.249183 0.000000 11 H 2.193673 2.681896 2.253546 2.663355 1.075345 12 C 4.265620 5.207272 2.622806 2.664108 3.769930 13 C 5.014892 5.928696 3.633536 3.794825 4.831854 14 C 4.830968 5.619790 4.031896 4.495772 5.016987 15 C 3.769794 4.389364 3.687703 4.459364 4.269164 16 C 2.587865 3.248052 2.653715 3.533030 2.952919 17 C 2.951151 3.808278 1.918263 2.464676 2.591986 18 H 6.012990 6.962959 4.412186 4.352256 5.720370 19 H 5.720193 6.458705 5.026031 5.474275 6.015164 20 H 2.629587 2.938964 3.366993 4.291496 3.204897 21 H 3.199118 3.896431 2.392557 2.782075 2.629941 22 O 4.221138 4.619581 4.639731 5.504728 5.014215 23 O 5.010039 5.974052 3.040047 2.631340 4.219829 11 12 13 14 15 11 H 0.000000 12 C 4.390560 0.000000 13 C 5.621501 1.500706 0.000000 14 C 5.931588 2.482424 1.332989 0.000000 15 C 5.211715 2.933403 2.482229 1.500459 0.000000 16 C 3.811419 2.557870 2.926753 2.569806 1.491804 17 C 3.253284 1.490562 2.568792 2.925988 2.557599 18 H 6.459543 2.194267 1.093423 2.136992 3.497451 19 H 6.965830 3.497667 2.136985 1.093433 2.194050 20 H 3.903611 3.448354 3.894244 3.450069 2.170995 21 H 2.941402 2.171031 3.450704 3.895092 3.449332 22 O 5.978952 4.147669 3.566261 2.360389 1.214720 23 O 4.619296 1.214854 2.360325 3.566288 4.147775 16 17 18 19 20 16 C 0.000000 17 C 1.472141 0.000000 18 H 4.017508 3.522881 0.000000 19 H 3.523940 4.016785 2.529004 0.000000 20 H 1.098424 2.192821 4.978370 4.312218 0.000000 21 H 2.193481 1.097931 4.312740 4.979278 2.448086 22 O 2.361108 3.669496 4.491111 2.571180 2.636211 23 O 3.669938 2.360641 2.570889 4.491063 4.480544 21 22 23 21 H 0.000000 22 O 4.480918 0.000000 23 O 2.636802 5.361653 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): 1.1466507 0.9589559 0.6158395 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 435.9217082059 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000140 0.000000 -0.000067 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.206713689849E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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=9.50D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.23D-03 Max=2.73D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.79D-04 Max=3.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.85D-05 Max=7.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.77D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.56D-06 Max=3.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.70D-07 Max=7.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.28D-07 Max=1.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.78D-08 Max=3.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.34D-09 Max=5.73D-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 0.000516486 -0.000036441 0.002048258 2 1 0.001652737 -0.000003553 0.000090569 3 1 -0.000840733 -0.000004316 -0.001641262 4 6 -0.039052259 0.005996873 0.026252573 5 1 -0.000404894 0.000470441 -0.000199437 6 6 -0.003383808 0.005154460 -0.006361820 7 1 0.002070888 -0.000451845 -0.000524174 8 6 -0.039169506 -0.006268706 0.026345158 9 1 -0.000425145 -0.000465258 -0.000181597 10 6 -0.003344092 -0.005183945 -0.006376374 11 1 0.002078840 0.000453255 -0.000528031 12 6 0.001655668 0.001263907 -0.000277821 13 6 -0.001810604 -0.000109764 -0.001351159 14 6 -0.001820073 0.000108446 -0.001349589 15 6 0.001654298 -0.001239603 -0.000308603 16 6 0.042616234 -0.013350926 -0.020963114 17 6 0.042631416 0.013676215 -0.021034407 18 1 -0.000065411 -0.000031037 -0.000076888 19 1 -0.000067115 0.000031259 -0.000076518 20 1 -0.000544719 0.001012009 0.000979986 21 1 -0.000551503 -0.001013602 0.000969276 22 8 -0.001699608 -0.000804108 0.002282670 23 8 -0.001697097 0.000796238 0.002282305 ------------------------------------------------------------------- Cartesian Forces: Max 0.042631416 RMS 0.011806377 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000091( 1) 3 H 1 -0.000372( 2) 2 0.003796( 23) 4 C 1 0.002648( 3) 2 0.003055( 24) 3 -0.000012( 44) 0 5 H 4 -0.000559( 4) 1 0.000542( 25) 2 0.000350( 45) 0 6 C 4 0.008080( 5) 1 -0.006377( 26) 2 0.004024( 46) 0 7 H 6 -0.000047( 6) 4 -0.000721( 27) 1 -0.003563( 47) 0 8 C 1 -0.018785( 7) 4 -0.062603( 28) 6 -0.001962( 48) 0 9 H 8 -0.000550( 8) 1 0.000546( 29) 4 -0.000404( 49) 0 10 C 8 0.008088( 9) 1 -0.006504( 30) 4 -0.002172( 50) 0 11 H 10 -0.000049( 10) 8 -0.000719( 31) 1 0.003577( 51) 0 12 C 8 -0.076638( 11) 1 -0.126001( 32) 4 -0.112841( 52) 0 13 C 12 -0.017393( 12) 8 0.027519( 33) 1 0.097775( 53) 0 14 C 13 0.001859( 13) 12 -0.013169( 34) 8 0.318671( 54) 0 15 C 14 0.016449( 14) 13 0.037214( 35) 12 0.434157( 55) 0 16 C 15 0.015436( 15) 14 0.056715( 36) 13 0.328736( 56) 0 17 C 16 0.012450( 16) 15 0.024772( 37) 14 0.103174( 57) 0 18 H 13 -0.000092( 17) 12 -0.000048( 38) 8 0.000088( 58) 0 19 H 14 -0.000092( 18) 13 0.000047( 39) 12 0.000084( 59) 0 20 H 16 -0.000868( 19) 15 0.000419( 40) 14 0.002294( 60) 0 21 H 17 -0.000857( 20) 16 -0.001385( 41) 15 0.001864( 61) 0 22 O 15 0.000828( 21) 14 -0.004144( 42) 13 0.004330( 62) 0 23 O 12 0.000833( 22) 8 0.006494( 43) 1 0.000331( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.434156951 RMS 0.085873201 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 = 0.000012309 at pt 45 Maximum DWI gradient std dev = 0.003235857 at pt 35 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31059 NET REACTION COORDINATE UP TO THIS POINT = 1.55301 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.680327 0.004904 -0.599145 2 1 0 1.723325 0.004945 0.500347 3 1 0 2.727180 0.004767 -0.944592 4 6 0 0.838448 -1.136532 -1.185600 5 1 0 1.093026 -2.171472 -0.983537 6 6 0 0.499271 -0.674112 -2.553713 7 1 0 0.206861 -1.338237 -3.346510 8 6 0 0.838578 1.145271 -1.185453 9 1 0 1.085468 2.180642 -0.978231 10 6 0 0.498457 0.684578 -2.552987 11 1 0 0.204625 1.349130 -3.344955 12 6 0 -0.567788 1.464290 0.980481 13 6 0 -0.284573 0.663217 2.216983 14 6 0 -0.280596 -0.669653 2.215925 15 6 0 -0.558878 -1.470348 0.978343 16 6 0 -0.759443 -0.744784 -0.313058 17 6 0 -0.765885 0.739797 -0.310487 18 1 0 -0.084890 1.260970 3.110745 19 1 0 -0.077347 -1.267602 3.108764 20 1 0 -1.518107 -1.222356 -0.950785 21 1 0 -1.524232 1.214403 -0.949919 22 8 0 -0.540453 -2.684070 1.014409 23 8 0 -0.554954 2.678142 1.018775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100332 0.000000 3 H 1.102377 1.759424 0.000000 4 C 1.534785 2.219999 2.219901 0.000000 5 H 2.286764 2.708502 2.721763 1.084777 0.000000 6 C 2.382497 3.359570 2.830853 1.483444 2.249463 7 H 3.394576 4.347656 3.731606 2.260336 2.657670 8 C 1.533863 2.219243 2.219365 2.281803 3.332611 9 H 2.287225 2.706790 2.725946 3.332816 4.352124 10 C 2.382493 3.359323 2.831304 2.302560 3.312658 11 H 3.394718 4.347370 3.732605 3.353067 4.331303 12 C 3.111117 2.758517 4.085698 3.665199 4.453587 13 C 3.496396 2.722465 4.415854 4.009719 4.491834 14 C 3.496407 2.722864 4.414796 3.611178 3.791946 15 C 3.111089 2.759243 4.083115 2.597423 2.658822 16 C 2.568337 2.718062 3.621768 1.862270 2.432411 17 C 2.570475 2.719122 3.625446 2.619220 3.519095 18 H 4.296158 3.414882 5.092302 5.005912 5.471041 19 H 4.296194 3.415500 5.090579 4.392884 4.351285 20 H 3.443806 3.757518 4.419088 2.369780 2.778473 21 H 3.443128 3.756686 4.420153 3.341362 4.279640 22 O 3.842655 3.552430 4.663149 3.022628 2.631121 23 O 3.841920 3.550395 4.666277 4.620885 5.499440 6 7 8 9 10 6 C 0.000000 7 H 1.074752 0.000000 8 C 2.301613 3.352170 0.000000 9 H 3.312913 4.331651 1.084384 0.000000 10 C 1.358690 2.192370 1.482589 2.250032 0.000000 11 H 2.192348 2.687368 2.259846 2.658699 1.074793 12 C 4.266370 5.213165 2.602097 2.661385 3.772297 13 C 5.016214 5.932940 3.615302 3.793281 4.833860 14 C 4.832976 5.623638 4.014457 4.493656 5.018305 15 C 3.772147 4.394106 3.671016 4.456656 4.269890 16 C 2.570971 3.238481 2.624319 3.521970 2.939842 17 C 2.937996 3.805508 1.871970 2.439144 2.574959 18 H 6.014306 6.966860 4.395849 4.351466 5.722795 19 H 5.722619 6.461914 5.010107 5.472299 6.016476 20 H 2.634344 2.954393 3.348834 4.284828 3.204681 21 H 3.198939 3.905932 2.375526 2.782975 2.634732 22 O 4.225216 4.624647 4.626551 5.502695 5.015320 23 O 5.011154 5.980583 3.024936 2.631829 4.223914 11 12 13 14 15 11 H 0.000000 12 C 4.395371 0.000000 13 C 5.625384 1.500288 0.000000 14 C 5.935850 2.482442 1.332877 0.000000 15 C 5.217596 2.934653 2.482252 1.500054 0.000000 16 C 3.808714 2.567097 2.934123 2.575013 1.494787 17 C 3.243635 1.493564 2.574030 2.933396 2.566842 18 H 6.462790 2.193753 1.093614 2.136892 3.497413 19 H 6.969741 3.497622 2.136886 1.093625 2.193552 20 H 3.913106 3.442524 3.887383 3.444556 2.168677 21 H 2.956907 2.168795 3.445262 3.888299 3.443544 22 O 5.985474 4.148589 3.565949 2.359882 1.214397 23 O 4.624432 1.214523 2.359816 3.565974 4.148689 16 17 18 19 20 16 C 0.000000 17 C 1.484597 0.000000 18 H 4.024984 3.527068 0.000000 19 H 3.528096 4.024303 2.528584 0.000000 20 H 1.100155 2.196785 4.971624 4.307874 0.000000 21 H 2.197478 1.099643 4.308464 4.972599 2.436768 22 O 2.360287 3.678184 4.490601 2.570442 2.637120 23 O 3.678589 2.359790 2.570151 4.490552 4.474452 21 22 23 21 H 0.000000 22 O 4.474875 0.000000 23 O 2.637761 5.362233 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): 1.1491234 0.9621505 0.6163805 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 436.2434096867 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000176 0.000000 -0.000087 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) = 0.116475028849E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-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=2.70D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.64D-04 Max=4.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.22D-05 Max=8.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.59D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.22D-06 Max=3.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.76D-07 Max=6.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-07 Max=1.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.27D-08 Max=3.20D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.18D-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 -0.000775334 -0.000044771 0.002186100 2 1 0.001810236 -0.000006101 0.000048804 3 1 -0.001054667 -0.000000923 -0.001914362 4 6 -0.040237137 0.006133826 0.025539774 5 1 -0.000575645 0.000525028 -0.000149571 6 6 -0.003276308 0.004060874 -0.005435554 7 1 0.002278773 -0.000484604 -0.000516685 8 6 -0.040557751 -0.006458825 0.025747466 9 1 -0.000596063 -0.000525391 -0.000131998 10 6 -0.003244049 -0.004101268 -0.005439921 11 1 0.002288500 0.000486067 -0.000519536 12 6 0.002515816 0.001424860 -0.000383189 13 6 -0.002199018 -0.000134974 -0.001460360 14 6 -0.002205818 0.000134474 -0.001459328 15 6 0.002503684 -0.001387478 -0.000422714 16 6 0.044051159 -0.012640804 -0.021148999 17 6 0.044240648 0.013027091 -0.021326062 18 1 -0.000080611 -0.000041882 -0.000081721 19 1 -0.000082317 0.000042039 -0.000081605 20 1 -0.000216162 0.001079033 0.000885572 21 1 -0.000219939 -0.001078181 0.000876425 22 8 -0.002184070 -0.000834958 0.002592498 23 8 -0.002183925 0.000826870 0.002594967 ------------------------------------------------------------------- Cartesian Forces: Max 0.044240648 RMS 0.012030726 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000049( 1) 3 H 1 -0.000505( 2) 2 0.004469( 23) 4 C 1 0.003740( 3) 2 0.003164( 24) 3 -0.000005( 44) 0 5 H 4 -0.000622( 4) 1 0.000668( 25) 2 0.000631( 45) 0 6 C 4 0.006785( 5) 1 -0.004416( 26) 2 0.003918( 46) 0 7 H 6 -0.000104( 6) 4 -0.000842( 27) 1 -0.003883( 47) 0 8 C 1 -0.019171( 7) 4 -0.060301( 28) 6 -0.001105( 48) 0 9 H 8 -0.000617( 8) 1 0.000668( 29) 4 -0.000687( 49) 0 10 C 8 0.006789( 9) 1 -0.004565( 30) 4 -0.002889( 50) 0 11 H 10 -0.000108( 10) 8 -0.000842( 31) 1 0.003900( 51) 0 12 C 8 -0.079054( 11) 1 -0.130604( 32) 4 -0.114977( 52) 0 13 C 12 -0.017280( 12) 8 0.032951( 33) 1 0.103213( 53) 0 14 C 13 0.001949( 13) 12 -0.011635( 34) 8 0.332322( 54) 0 15 C 14 0.016128( 14) 13 0.038092( 35) 12 0.454141( 55) 0 16 C 15 0.015230( 15) 14 0.056217( 36) 13 0.343175( 56) 0 17 C 16 0.011728( 16) 15 0.024608( 37) 14 0.107607( 57) 0 18 H 13 -0.000104( 17) 12 -0.000039( 38) 8 0.000114( 58) 0 19 H 14 -0.000105( 18) 13 0.000037( 39) 12 0.000108( 59) 0 20 H 16 -0.001018( 19) 15 0.000656( 40) 14 0.001743( 60) 0 21 H 17 -0.001008( 20) 16 -0.001362( 41) 15 0.001299( 61) 0 22 O 15 0.000858( 21) 14 -0.004578( 42) 13 0.005404( 62) 0 23 O 12 0.000865( 22) 8 0.007714( 43) 1 0.000851( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.454140541 RMS 0.089526066 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 = 0.000010271 at pt 67 Maximum DWI gradient std dev = 0.002376448 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31060 NET REACTION COORDINATE UP TO THIS POINT = 1.86362 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.679652 0.004881 -0.598127 2 1 0 1.733731 0.004902 0.500569 3 1 0 2.720862 0.004777 -0.955966 4 6 0 0.819543 -1.133673 -1.173900 5 1 0 1.089456 -2.168663 -0.984209 6 6 0 0.497774 -0.672379 -2.556043 7 1 0 0.219991 -1.341090 -3.349474 8 6 0 0.819468 1.142246 -1.173624 9 1 0 1.081776 2.177810 -0.978803 10 6 0 0.496971 0.682822 -2.555316 11 1 0 0.217813 1.351993 -3.347930 12 6 0 -0.566403 1.464984 0.980271 13 6 0 -0.285689 0.663150 2.216275 14 6 0 -0.281714 -0.669586 2.215218 15 6 0 -0.557502 -1.471021 0.978113 16 6 0 -0.738666 -0.750502 -0.322861 17 6 0 -0.744972 0.745710 -0.320400 18 1 0 -0.085423 1.260706 3.110283 19 1 0 -0.077889 -1.267338 3.108302 20 1 0 -1.518785 -1.216414 -0.946386 21 1 0 -1.524918 1.208477 -0.945572 22 8 0 -0.541309 -2.684371 1.015371 23 8 0 -0.555810 2.678440 1.019738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100027 0.000000 3 H 1.100984 1.759523 0.000000 4 C 1.538703 2.221698 2.226786 0.000000 5 H 2.285100 2.709990 2.717743 1.086297 0.000000 6 C 2.385152 3.365885 2.821508 1.492196 2.249359 7 H 3.392957 4.350395 3.714108 2.266188 2.652418 8 C 1.537763 2.220890 2.226322 2.275919 3.327295 9 H 2.285606 2.708342 2.721984 3.327574 4.346484 10 C 2.385147 3.365647 2.821941 2.304781 3.309136 11 H 3.393096 4.350128 3.715069 3.356639 4.329199 12 C 3.109342 2.766328 4.085013 3.648879 4.450219 13 C 3.495247 2.730384 4.419945 3.992919 4.489242 14 C 3.495250 2.730746 4.418895 3.593642 3.789944 15 C 3.109290 2.766974 4.082440 2.577056 2.655162 16 C 2.548457 2.713193 3.597165 1.816342 2.406364 17 C 2.550443 2.714176 3.600684 2.590029 3.507041 18 H 4.294752 3.420083 5.097742 4.990615 5.468618 19 H 4.294777 3.420648 5.096034 4.377272 4.350142 20 H 3.441343 3.763529 4.412029 2.350826 2.776892 21 H 3.440731 3.762806 4.413122 3.321791 4.271009 22 O 3.842931 3.559918 4.664702 3.008237 2.631286 23 O 3.842226 3.557997 4.667811 4.608237 5.497010 6 7 8 9 10 6 C 0.000000 7 H 1.074184 0.000000 8 C 2.303786 3.355689 0.000000 9 H 3.309429 4.329597 1.085889 0.000000 10 C 1.355201 2.191718 1.491356 2.249973 0.000000 11 H 2.191699 2.693085 2.265743 2.653520 1.074224 12 C 4.266886 5.219115 2.581485 2.657553 3.773979 13 C 5.017218 5.937193 3.597544 3.791132 4.835393 14 C 4.834515 5.627470 3.997448 4.490940 5.019298 15 C 3.773818 4.398794 3.654475 4.453171 4.270372 16 C 2.553818 3.229272 2.595009 3.509883 2.926614 17 C 2.924635 3.802785 1.825569 2.412761 2.557582 18 H 6.015329 6.970730 4.380037 4.350180 5.724696 19 H 5.724524 6.465064 4.994621 5.469763 6.017488 20 H 2.636945 2.968790 3.329014 4.276064 3.202971 21 H 3.197267 3.914555 2.356382 2.781288 2.637351 22 O 4.228806 4.629887 4.613720 5.500177 5.016554 23 O 5.012408 5.987362 3.010336 2.631822 4.227511 11 12 13 14 15 11 H 0.000000 12 C 4.400124 0.000000 13 C 5.629246 1.499814 0.000000 14 C 5.940112 2.482445 1.332743 0.000000 15 C 5.223522 2.936020 2.482260 1.499595 0.000000 16 C 3.806098 2.576084 2.941227 2.580155 1.498167 17 C 3.234266 1.496993 2.579240 2.940583 2.575884 18 H 6.465973 2.193176 1.093814 2.136750 3.497333 19 H 6.973613 3.497534 2.136745 1.093825 2.192994 20 H 3.921722 3.436413 3.880169 3.438765 2.166238 21 H 2.971369 2.166430 3.439527 3.881143 3.437466 22 O 5.992237 4.149580 3.565587 2.359318 1.214030 23 O 4.629739 1.214144 2.359250 3.565611 4.149670 16 17 18 19 20 16 C 0.000000 17 C 1.496227 0.000000 18 H 4.032142 3.531262 0.000000 19 H 3.532227 4.031546 2.528056 0.000000 20 H 1.102018 2.200131 4.964596 4.303403 0.000000 21 H 2.200809 1.101503 4.304049 4.965627 2.424899 22 O 2.360014 3.686627 4.490003 2.569651 2.637963 23 O 3.686957 2.359491 2.569361 4.489953 4.467981 21 22 23 21 H 0.000000 22 O 4.468451 0.000000 23 O 2.638637 5.362833 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): 1.1517200 0.9654386 0.6169081 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 436.5912644580 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000209 0.000000 -0.000109 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) = 0.264374317959E-02 A.U. after 13 cycles NFock= 12 Conv=0.52D-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=9.17D-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=4.52D-04 Max=4.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.76D-05 Max=8.41D-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=3.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.13D-07 Max=4.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=8.64D-08 Max=7.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.89D-08 Max=2.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.56D-09 Max=3.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002074297 -0.000051565 0.002135626 2 1 0.001889962 -0.000009188 -0.000009512 3 1 -0.001238654 0.000004705 -0.002117314 4 6 -0.039426575 0.005833880 0.023740050 5 1 -0.000706421 0.000534780 -0.000106800 6 6 -0.003074987 0.003083554 -0.004410448 7 1 0.002407104 -0.000492088 -0.000480273 8 6 -0.039984295 -0.006214596 0.024076919 9 1 -0.000728838 -0.000542411 -0.000089057 10 6 -0.003056942 -0.003135307 -0.004398146 11 1 0.002418129 0.000493851 -0.000480906 12 6 0.003362870 0.001507585 -0.000531346 13 6 -0.002532777 -0.000152290 -0.001542728 14 6 -0.002534862 0.000152605 -0.001541610 15 6 0.003334952 -0.001456873 -0.000575129 16 6 0.043451080 -0.011552997 -0.020205865 17 6 0.043843027 0.011997117 -0.020495241 18 1 -0.000110762 -0.000050910 -0.000083150 19 1 -0.000112149 0.000050969 -0.000083241 20 1 0.000094885 0.001100033 0.000763228 21 1 0.000097635 -0.001095112 0.000755189 22 8 -0.002656886 -0.000863647 0.002836144 23 8 -0.002661199 0.000857906 0.002843610 ------------------------------------------------------------------- Cartesian Forces: Max 0.043843027 RMS 0.011718407 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000010( 1) 3 H 1 -0.000629( 2) 2 0.004983( 23) 4 C 1 0.004531( 3) 2 0.003083( 24) 3 0.000009( 44) 0 5 H 4 -0.000638( 4) 1 0.000778( 25) 2 0.000848( 45) 0 6 C 4 0.005417( 5) 1 -0.002876( 26) 2 0.003617( 46) 0 7 H 6 -0.000170( 6) 4 -0.000933( 27) 1 -0.004061( 47) 0 8 C 1 -0.018825( 7) 4 -0.055931( 28) 6 -0.000325( 48) 0 9 H 8 -0.000639( 8) 1 0.000775( 29) 4 -0.000908( 49) 0 10 C 8 0.005412( 9) 1 -0.003040( 30) 4 -0.003311( 50) 0 11 H 10 -0.000176( 10) 8 -0.000936( 31) 1 0.004078( 51) 0 12 C 8 -0.077562( 11) 1 -0.128710( 32) 4 -0.111281( 52) 0 13 C 12 -0.016203( 12) 8 0.037514( 33) 1 0.103767( 53) 0 14 C 13 0.001956( 13) 12 -0.009281( 34) 8 0.329934( 54) 0 15 C 14 0.014811( 14) 13 0.036874( 35) 12 0.452647( 55) 0 16 C 15 0.014071( 15) 14 0.052244( 36) 13 0.341445( 56) 0 17 C 16 0.010682( 16) 15 0.022914( 37) 14 0.107016( 57) 0 18 H 13 -0.000116( 17) 12 -0.000033( 38) 8 0.000169( 58) 0 19 H 14 -0.000117( 18) 13 0.000031( 39) 12 0.000157( 59) 0 20 H 16 -0.001116( 19) 15 0.000853( 40) 14 0.001168( 60) 0 21 H 17 -0.001109( 20) 16 -0.001285( 41) 15 0.000722( 61) 0 22 O 15 0.000884( 21) 14 -0.004870( 42) 13 0.006425( 62) 0 23 O 12 0.000896( 22) 8 0.008800( 43) 1 0.001434( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.452646798 RMS 0.088931102 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= -0.0004413422 Current lowest Hessian eigenvalue = 0.0001162492 Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009515 at pt 29 Maximum DWI gradient std dev = 0.001927975 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31061 NET REACTION COORDINATE UP TO THIS POINT = 2.17423 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.678330 0.004854 -0.597136 2 1 0 1.744864 0.004838 0.500439 3 1 0 2.713327 0.004828 -0.968843 4 6 0 0.800614 -1.130932 -1.162771 5 1 0 1.085104 -2.165776 -0.984713 6 6 0 0.496325 -0.671021 -2.557972 7 1 0 0.234254 -1.344062 -3.352315 8 6 0 0.800204 1.139303 -1.162297 9 1 0 1.077280 2.174855 -0.979200 10 6 0 0.495526 0.681436 -2.557233 11 1 0 0.232143 1.354979 -3.350767 12 6 0 -0.564550 1.465739 0.979976 13 6 0 -0.287006 0.663073 2.215500 14 6 0 -0.283031 -0.669509 2.214444 15 6 0 -0.555668 -1.471747 0.977796 16 6 0 -0.717687 -0.755879 -0.332408 17 6 0 -0.723749 0.751318 -0.330116 18 1 0 -0.086208 1.260383 3.109805 19 1 0 -0.078681 -1.267015 3.107824 20 1 0 -1.517786 -1.210174 -0.942502 21 1 0 -1.523882 1.202285 -0.941739 22 8 0 -0.542375 -2.684698 1.016456 23 8 0 -0.556880 2.678766 1.020828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099590 0.000000 3 H 1.099720 1.759747 0.000000 4 C 1.542834 2.224376 2.232942 0.000000 5 H 2.283368 2.711554 2.713464 1.087907 0.000000 6 C 2.387220 3.371871 2.810196 1.500232 2.248577 7 H 3.390566 4.352607 3.694083 2.271627 2.646639 8 C 1.541911 2.223530 2.232600 2.270235 3.322086 9 H 2.283887 2.709977 2.717679 3.322420 4.340642 10 C 2.387209 3.371645 2.810591 2.307007 3.305607 11 H 3.390690 4.352355 3.694963 3.360095 4.326832 12 C 3.106764 2.774452 4.083704 3.632869 4.446264 13 C 3.493812 2.739199 4.424402 3.976694 4.486251 14 C 3.493806 2.739510 4.423370 3.576700 3.787508 15 C 3.106688 2.774999 4.081177 2.556890 2.650519 16 C 2.527784 2.708594 3.571496 1.770708 2.379784 17 C 2.529524 2.709447 3.574733 2.561223 3.494265 18 H 4.293176 3.426079 5.103841 4.975917 5.465860 19 H 4.293188 3.426570 5.102167 4.362300 4.348681 20 H 3.436674 3.768716 4.402186 2.330188 2.773084 21 H 3.436096 3.768084 4.403246 3.300915 4.260574 22 O 3.843033 3.568101 4.666322 2.994469 2.631092 23 O 3.842366 3.566332 4.669367 4.596161 5.494351 6 7 8 9 10 6 C 0.000000 7 H 1.073614 0.000000 8 C 2.305976 3.359105 0.000000 9 H 3.305910 4.327257 1.087504 0.000000 10 C 1.352458 2.191589 1.499439 2.249206 0.000000 11 H 2.191573 2.699043 2.271258 2.647789 1.073652 12 C 4.267116 5.225114 2.560947 2.652701 3.775016 13 C 5.017913 5.941454 3.580270 3.788518 4.836495 14 C 4.835633 5.631289 3.980902 4.487785 5.019970 15 C 3.774852 4.403424 3.638127 4.449051 4.270555 16 C 2.536565 3.220558 2.566013 3.497063 2.913350 17 C 2.911181 3.800274 1.779182 2.385681 2.539994 18 H 6.016092 6.974585 4.364773 4.348554 5.726161 19 H 5.726001 6.468173 4.979632 5.466853 6.018226 20 H 2.637626 2.982410 3.307783 4.265459 3.199839 21 H 3.194170 3.922475 2.335377 2.777290 2.638013 22 O 4.232060 4.635367 4.601355 5.497380 5.017904 23 O 5.013793 5.994449 2.996273 2.631447 4.230769 11 12 13 14 15 11 H 0.000000 12 C 4.404807 0.000000 13 C 5.633080 1.499274 0.000000 14 C 5.944370 2.482427 1.332589 0.000000 15 C 5.229482 2.937500 2.482247 1.499071 0.000000 16 C 3.803734 2.584838 2.948008 2.585119 1.501783 17 C 3.225286 1.500694 2.584317 2.947502 2.584744 18 H 6.469103 2.192522 1.094020 2.136562 3.497197 19 H 6.977454 3.497392 2.136559 1.094030 2.192362 20 H 3.929631 3.430028 3.872577 3.432673 2.163709 21 H 2.985022 2.163958 3.433478 3.873604 3.431107 22 O 5.999293 4.150657 3.565178 2.358691 1.213640 23 O 4.635279 1.213739 2.358621 3.565201 4.150736 16 17 18 19 20 16 C 0.000000 17 C 1.507211 0.000000 18 H 4.038924 3.535344 0.000000 19 H 3.536211 4.038466 2.527411 0.000000 20 H 1.103973 2.202945 4.957243 4.298767 0.000000 21 H 2.203551 1.103479 4.299452 4.958327 2.412467 22 O 2.360194 3.694910 4.489306 2.568785 2.638781 23 O 3.695117 2.359650 2.568495 4.489256 4.461150 21 22 23 21 H 0.000000 22 O 4.461672 0.000000 23 O 2.639461 5.363486 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): 1.1544167 0.9688033 0.6174112 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 436.9629292243 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000240 0.000000 -0.000133 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) = -0.594725499963E-02 A.U. after 13 cycles NFock= 12 Conv=0.47D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.22D-03 Max=2.67D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.42D-04 Max=4.28D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.43D-05 Max=8.48D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.87D-06 Max=3.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.61D-07 Max=5.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=7.86D-08 Max=6.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.62D-08 Max=2.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.13D-09 Max=2.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003217105 -0.000056690 0.001884405 2 1 0.001887117 -0.000012661 -0.000081313 3 1 -0.001373843 0.000012566 -0.002233537 4 6 -0.036643670 0.005087933 0.020981205 5 1 -0.000778851 0.000495633 -0.000079906 6 6 -0.002796082 0.002259740 -0.003405756 7 1 0.002452111 -0.000474999 -0.000423331 8 6 -0.037444021 -0.005521744 0.021447008 9 1 -0.000805249 -0.000511461 -0.000061364 10 6 -0.002800262 -0.002323505 -0.003370122 11 1 0.002463597 0.000477461 -0.000420281 12 6 0.004130145 0.001533366 -0.000684676 13 6 -0.002791188 -0.000160996 -0.001595290 14 6 -0.002786819 0.000162110 -0.001592948 15 6 0.004081272 -0.001469077 -0.000728204 16 6 0.040822964 -0.010186964 -0.018193562 17 6 0.041417997 0.010678810 -0.018586006 18 1 -0.000158141 -0.000058113 -0.000079746 19 1 -0.000158836 0.000058061 -0.000079935 20 1 0.000345133 0.001077156 0.000634325 21 1 0.000357191 -0.001066367 0.000626747 22 8 -0.003096143 -0.000899780 0.003013736 23 8 -0.003107318 0.000899520 0.003028551 ------------------------------------------------------------------- Cartesian Forces: Max 0.041417997 RMS 0.010880224 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000081( 1) 3 H 1 -0.000728( 2) 2 0.005294( 23) 4 C 1 0.005019( 3) 2 0.002821( 24) 3 0.000031( 44) 0 5 H 4 -0.000604( 4) 1 0.000861( 25) 2 0.000965( 45) 0 6 C 4 0.004107( 5) 1 -0.001770( 26) 2 0.003168( 46) 0 7 H 6 -0.000237( 6) 4 -0.000983( 27) 1 -0.004094( 47) 0 8 C 1 -0.017693( 7) 4 -0.049582( 28) 6 0.000388( 48) 0 9 H 8 -0.000613( 8) 1 0.000856( 29) 4 -0.001032( 49) 0 10 C 8 0.004089( 9) 1 -0.001942( 30) 4 -0.003490( 50) 0 11 H 10 -0.000246( 10) 8 -0.000992( 31) 1 0.004110( 51) 0 12 C 8 -0.072058( 11) 1 -0.120106( 32) 4 -0.101731( 52) 0 13 C 12 -0.014175( 12) 8 0.041038( 33) 1 0.099243( 53) 0 14 C 13 0.001917( 13) 12 -0.005976( 34) 8 0.310978( 54) 0 15 C 14 0.012564( 14) 13 0.033811( 35) 12 0.428978( 55) 0 16 C 15 0.012028( 15) 14 0.045026( 36) 13 0.323117( 56) 0 17 C 16 0.009405( 16) 15 0.019785( 37) 14 0.101272( 57) 0 18 H 13 -0.000126( 17) 12 -0.000029( 38) 8 0.000257( 58) 0 19 H 14 -0.000126( 18) 13 0.000027( 39) 12 0.000237( 59) 0 20 H 16 -0.001155( 19) 15 0.000984( 40) 14 0.000656( 60) 0 21 H 17 -0.001150( 20) 16 -0.001170( 41) 15 0.000217( 61) 0 22 O 15 0.000916( 21) 14 -0.005032( 42) 13 0.007352( 62) 0 23 O 12 0.000936( 22) 8 0.009724( 43) 1 0.002041( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.428977661 RMS 0.083969439 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 = 0.000009848 at pt 29 Maximum DWI gradient std dev = 0.001796294 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31061 NET REACTION COORDINATE UP TO THIS POINT = 2.48484 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.676317 0.004822 -0.596242 2 1 0 1.756846 0.004743 0.499826 3 1 0 2.704402 0.004940 -0.983495 4 6 0 0.781781 -1.128431 -1.152247 5 1 0 1.080057 -2.162986 -0.985167 6 6 0 0.494903 -0.669942 -2.559568 7 1 0 0.249976 -1.347170 -3.355065 8 6 0 0.780873 1.136553 -1.151486 9 1 0 1.072043 2.171938 -0.979528 10 6 0 0.494094 0.680319 -2.558802 11 1 0 0.247936 1.358109 -3.353484 12 6 0 -0.562122 1.466576 0.979576 13 6 0 -0.288575 0.662986 2.214628 14 6 0 -0.284595 -0.669421 2.213573 15 6 0 -0.553274 -1.472545 0.977373 16 6 0 -0.696532 -0.760992 -0.341568 17 6 0 -0.702220 0.756708 -0.339512 18 1 0 -0.087444 1.259986 3.109323 19 1 0 -0.079918 -1.266619 3.107341 20 1 0 -1.515311 -1.203570 -0.939013 21 1 0 -1.521301 1.195777 -0.938304 22 8 0 -0.543722 -2.685078 1.017714 23 8 0 -0.558233 2.679147 1.022094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099022 0.000000 3 H 1.098601 1.760143 0.000000 4 C 1.547126 2.228044 2.238187 0.000000 5 H 2.281705 2.713355 2.708949 1.089582 0.000000 6 C 2.388660 3.377513 2.796669 1.507668 2.247292 7 H 3.387246 4.354137 3.671070 2.276636 2.640267 8 C 1.546264 2.227184 2.238020 2.264984 3.317248 9 H 2.282203 2.711858 2.713022 3.317607 4.334935 10 C 2.388638 3.377299 2.796997 2.309272 3.302130 11 H 3.387336 4.353895 3.671803 3.363527 4.324287 12 C 3.103311 2.782935 4.081692 3.617292 4.441924 13 C 3.492130 2.749105 4.429326 3.961146 4.483074 14 C 3.492111 2.749347 4.428331 3.560420 3.784831 15 C 3.103216 2.783359 4.079267 2.536940 2.645003 16 C 2.506340 2.704322 3.544725 1.725578 2.352886 17 C 2.507724 2.704985 3.547526 2.533090 3.481091 18 H 4.291562 3.433150 5.110842 4.961962 5.463025 19 H 4.291555 3.433540 5.109231 4.348069 4.347141 20 H 3.429897 3.773233 4.389585 2.308190 2.767407 21 H 3.429307 3.772669 4.390524 3.279009 4.248593 22 O 3.843044 3.577143 4.668120 2.981415 2.630735 23 O 3.842426 3.575582 4.671033 4.584871 5.491752 6 7 8 9 10 6 C 0.000000 7 H 1.073053 0.000000 8 C 2.308224 3.362513 0.000000 9 H 3.302409 4.324707 1.089207 0.000000 10 C 1.350262 2.191880 1.506960 2.247902 0.000000 11 H 2.191868 2.705280 2.276379 2.641428 1.073085 12 C 4.267032 5.231232 2.540469 2.646908 3.775436 13 C 5.018315 5.945776 3.563525 3.785611 4.837200 14 C 4.836372 5.635144 3.964895 4.484382 5.020331 15 C 3.775288 4.408055 3.622069 4.444476 4.270402 16 C 2.519392 3.212577 2.537592 3.483810 2.900189 17 C 2.897773 3.798229 1.732960 2.358072 2.522350 18 H 6.016650 6.978498 4.350139 4.346811 5.727289 19 H 5.727155 6.471322 4.965260 5.463807 6.018740 20 H 2.636649 2.995692 3.285389 4.253245 3.195381 21 H 3.189747 3.929979 2.312782 2.771286 2.636954 22 O 4.235146 4.641245 4.589646 5.494568 5.019405 23 O 5.015356 6.001995 2.982826 2.630884 4.233854 11 12 13 14 15 11 H 0.000000 12 C 4.409464 0.000000 13 C 5.636924 1.498645 0.000000 14 C 5.948663 2.482388 1.332413 0.000000 15 C 5.235538 2.939135 2.482208 1.498462 0.000000 16 C 3.801874 2.593366 2.954366 2.589753 1.505468 17 C 3.216910 1.504504 2.589115 2.954065 2.593441 18 H 6.472247 2.191762 1.094231 2.136316 3.496989 19 H 6.981328 3.497178 2.136317 1.094239 2.191629 20 H 3.937119 3.423336 3.864500 3.426190 2.161110 21 H 2.998274 2.161394 3.427019 3.865584 3.424446 22 O 6.006784 4.151870 3.564721 2.357986 1.213242 23 O 4.641199 1.213323 2.357914 3.564745 4.151935 16 17 18 19 20 16 C 0.000000 17 C 1.517712 0.000000 18 H 4.045242 3.539166 0.000000 19 H 3.539893 4.044985 2.526617 0.000000 20 H 1.105990 2.205268 4.949438 4.293869 0.000000 21 H 2.205738 1.105544 4.294573 4.950578 2.399354 22 O 2.360742 3.703117 4.488490 2.567816 2.639627 23 O 3.703141 2.360185 2.567525 4.488442 4.453922 21 22 23 21 H 0.000000 22 O 4.454515 0.000000 23 O 2.640274 5.364246 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): 1.1571825 0.9722227 0.6178697 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 437.3551816029 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000270 0.000000 -0.000161 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) = -0.137257344364E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-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=1.04D-01 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=4.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.20D-05 Max=8.33D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.38D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.80D-06 Max=3.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.35D-07 Max=5.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=7.67D-08 Max=7.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.40D-08 Max=1.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.01D-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 -0.004054356 -0.000060198 0.001410606 2 1 0.001793434 -0.000016244 -0.000163842 3 1 -0.001438541 0.000022263 -0.002242527 4 6 -0.031822017 0.003896450 0.017280936 5 1 -0.000778731 0.000406274 -0.000073923 6 6 -0.002432072 0.001571356 -0.002490869 7 1 0.002401187 -0.000431093 -0.000352770 8 6 -0.032823652 -0.004369322 0.017851842 9 1 -0.000810345 -0.000429968 -0.000054155 10 6 -0.002467628 -0.001648039 -0.002425759 11 1 0.002411749 0.000434761 -0.000344395 12 6 0.004748217 0.001525050 -0.000798360 13 6 -0.002950632 -0.000159939 -0.001603808 14 6 -0.002938811 0.000161929 -0.001598851 15 6 0.004673992 -0.001446893 -0.000837973 16 6 0.036063966 -0.008550061 -0.015125698 17 6 0.036818253 0.009066505 -0.015587816 18 1 -0.000224140 -0.000063858 -0.000069053 19 1 -0.000223769 0.000063688 -0.000069203 20 1 0.000504023 0.001009148 0.000514872 21 1 0.000526347 -0.000990840 0.000507332 22 8 -0.003477956 -0.000953331 0.003124368 23 8 -0.003498518 0.000962360 0.003149045 ------------------------------------------------------------------- Cartesian Forces: Max 0.036818253 RMS 0.009493291 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000164( 1) 3 H 1 -0.000788( 2) 2 0.005349( 23) 4 C 1 0.005210( 3) 2 0.002376( 24) 3 0.000062( 44) 0 5 H 4 -0.000517( 4) 1 0.000906( 25) 2 0.000959( 45) 0 6 C 4 0.002921( 5) 1 -0.001030( 26) 2 0.002593( 46) 0 7 H 6 -0.000298( 6) 4 -0.000978( 27) 1 -0.003968( 47) 0 8 C 1 -0.015675( 7) 4 -0.041117( 28) 6 0.001084( 48) 0 9 H 8 -0.000534( 8) 1 0.000902( 29) 4 -0.001034( 49) 0 10 C 8 0.002886( 9) 1 -0.001200( 30) 4 -0.003495( 50) 0 11 H 10 -0.000309( 10) 8 -0.000995( 31) 1 0.003979( 51) 0 12 C 8 -0.062219( 11) 1 -0.104259( 32) 4 -0.086008( 52) 0 13 C 12 -0.011144( 12) 8 0.043371( 33) 1 0.089255( 53) 0 14 C 13 0.001879( 13) 12 -0.001457( 34) 8 0.274149( 54) 0 15 C 14 0.009419( 14) 13 0.029131( 35) 12 0.381383( 55) 0 16 C 15 0.009137( 15) 14 0.034686( 36) 13 0.286939( 56) 0 17 C 16 0.007892( 16) 15 0.015257( 37) 14 0.089969( 57) 0 18 H 13 -0.000132( 17) 12 -0.000025( 38) 8 0.000382( 58) 0 19 H 14 -0.000133( 18) 13 0.000021( 39) 12 0.000351( 59) 0 20 H 16 -0.001127( 19) 15 0.001027( 40) 14 0.000266( 60) 0 21 H 17 -0.001124( 20) 16 -0.001023( 41) 15 -0.000153( 61) 0 22 O 15 0.000965( 21) 14 -0.005073( 42) 13 0.008138( 62) 0 23 O 12 0.000997( 22) 8 0.010455( 43) 1 0.002628( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.381383011 RMS 0.074318581 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 = 0.000010717 at pt 19 Maximum DWI gradient std dev = 0.001994451 at pt 36 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31060 NET REACTION COORDINATE UP TO THIS POINT = 2.79544 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.673519 0.004782 -0.595577 2 1 0 1.769953 0.004603 0.498490 3 1 0 2.693766 0.005153 -1.000488 4 6 0 0.763206 -1.126363 -1.142449 5 1 0 1.074389 -2.160535 -0.985757 6 6 0 0.493489 -0.669078 -2.560907 7 1 0 0.267781 -1.350446 -3.357823 8 6 0 0.761606 1.134173 -1.141296 9 1 0 1.066112 2.169284 -0.979959 10 6 0 0.492644 0.679400 -2.560088 11 1 0 0.265810 1.361423 -3.356156 12 6 0 -0.558910 1.467560 0.979057 13 6 0 -0.290500 0.662887 2.213609 14 6 0 -0.286510 -0.669320 2.212559 15 6 0 -0.550120 -1.473473 0.976828 16 6 0 -0.675206 -0.765903 -0.350129 17 6 0 -0.680374 0.761952 -0.348381 18 1 0 -0.089503 1.259473 3.108877 19 1 0 -0.081968 -1.266109 3.106895 20 1 0 -1.511559 -1.196444 -0.935705 21 1 0 -1.517352 1.188827 -0.935061 22 8 0 -0.545487 -2.685564 1.019246 23 8 0 -0.560011 2.679641 1.023640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098309 0.000000 3 H 1.097660 1.760786 0.000000 4 C 1.551524 2.232780 2.242218 0.000000 5 H 2.280305 2.715625 2.704219 1.091283 0.000000 6 C 2.389368 3.382767 2.780416 1.514556 2.245659 7 H 3.382713 4.354748 3.644184 2.281128 2.633165 8 C 1.550780 2.231947 2.242266 2.260537 3.313174 9 H 2.280737 2.714230 2.707978 3.313524 4.329830 10 C 2.389326 3.382568 2.780629 2.311641 3.298813 11 H 3.382738 4.354504 3.644669 3.367044 4.321664 12 C 3.098860 2.791915 4.078865 3.602390 4.437480 13 C 3.490272 2.760514 4.434962 3.946497 4.480020 14 C 3.490237 2.760661 4.434031 3.544978 3.782194 15 C 3.098752 2.792177 4.076629 2.517269 2.638716 16 C 2.484090 2.700488 3.516740 1.681288 2.325962 17 C 2.485000 2.700902 3.518922 2.506033 3.467906 18 H 4.290161 3.441860 5.119257 4.949051 5.460506 19 H 4.290128 3.442107 5.117754 4.334832 4.345913 20 H 3.421017 3.777268 4.374105 2.285216 2.760272 21 H 3.420361 3.776748 4.374800 3.256387 4.235317 22 O 3.843124 3.587402 4.670337 2.969294 2.630531 23 O 3.842576 3.586132 4.673013 4.574769 5.489648 6 7 8 9 10 6 C 0.000000 7 H 1.072512 0.000000 8 C 2.310605 3.366034 0.000000 9 H 3.299029 4.322045 1.090967 0.000000 10 C 1.348478 2.192537 1.513978 2.246203 0.000000 11 H 2.192531 2.711871 2.281023 2.634281 1.072537 12 C 4.266627 5.237662 2.520081 2.640238 3.775249 13 C 5.018443 5.950298 3.547454 3.782659 4.837538 14 C 4.836773 5.639178 3.949617 4.481008 5.020386 15 C 3.775148 4.412856 3.606506 4.439696 4.269893 16 C 2.502551 3.205798 2.510111 3.470474 2.887332 17 C 2.884627 3.797100 1.687178 2.330169 2.504882 18 H 6.017112 6.982660 4.336365 4.345317 5.728223 19 H 5.728139 6.474721 4.951777 5.460987 6.019125 20 H 2.634315 3.009389 3.262104 4.239631 3.189708 21 H 3.184127 3.937561 2.288923 2.763620 2.634447 22 O 4.238299 4.647868 4.578954 5.492142 5.021187 23 O 5.017246 6.010330 2.970201 2.630428 4.236998 11 12 13 14 15 11 H 0.000000 12 C 4.414239 0.000000 13 C 5.640897 1.497886 0.000000 14 C 5.953114 2.482335 1.332213 0.000000 15 C 5.241863 2.941047 2.482149 1.497726 0.000000 16 C 3.800951 2.601656 2.960100 2.593797 1.509012 17 C 3.209571 1.508219 2.593378 2.960081 2.601974 18 H 6.475593 2.190840 1.094450 2.135987 3.496684 19 H 6.985406 3.496872 2.135993 1.094454 2.190742 20 H 3.944656 3.416251 3.855682 3.419089 2.158447 21 H 3.011836 2.158738 3.419927 3.856837 3.417411 22 O 6.015019 4.153340 3.564217 2.357182 1.212842 23 O 4.647827 1.212901 2.357108 3.564249 4.153389 16 17 18 19 20 16 C 0.000000 17 C 1.527865 0.000000 18 H 4.050916 3.542497 0.000000 19 H 3.543042 4.050932 2.525594 0.000000 20 H 1.108040 2.207065 4.940893 4.288496 0.000000 21 H 2.207334 1.107676 4.289193 4.942109 2.385279 22 O 2.361591 3.711329 4.487516 2.566706 2.640569 23 O 3.711102 2.361029 2.566411 4.487473 4.446180 21 22 23 21 H 0.000000 22 O 4.446880 0.000000 23 O 2.641124 5.365226 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): 1.1599714 0.9756591 0.6182429 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 437.7626959256 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000303 0.000001 -0.000198 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) = -0.202677907672E-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=1.02D-01 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=4.22D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.05D-05 Max=7.85D-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=5.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 46 RMS=7.67D-08 Max=7.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.23D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004410379 -0.000062013 0.000668581 2 1 0.001592728 -0.000019405 -0.000254266 3 1 -0.001402156 0.000032469 -0.002111399 4 6 -0.024871830 0.002294090 0.012620359 5 1 -0.000692742 0.000269158 -0.000091348 6 6 -0.001953425 0.000983487 -0.001720338 7 1 0.002226474 -0.000353170 -0.000274387 8 6 -0.025957552 -0.002771379 0.013234002 9 1 -0.000728823 -0.000298332 -0.000070666 10 6 -0.002029714 -0.001073852 -0.001621859 11 1 0.002233858 0.000358465 -0.000259156 12 6 0.005119091 0.001503591 -0.000814166 13 6 -0.002975562 -0.000146211 -0.001535308 14 6 -0.002956913 0.000149502 -0.001526724 15 6 0.005018122 -0.001411715 -0.000848321 16 6 0.029023171 -0.006600413 -0.011014695 17 6 0.029822805 0.007096523 -0.011475637 18 1 -0.000309557 -0.000068714 -0.000046953 19 1 -0.000307832 0.000068357 -0.000046987 20 1 0.000548604 0.000889161 0.000417445 21 1 0.000578799 -0.000862633 0.000410293 22 8 -0.003767558 -0.001036778 0.003162191 23 8 -0.003799608 0.001059811 0.003199338 ------------------------------------------------------------------- Cartesian Forces: Max 0.029822805 RMS 0.007525494 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000254( 1) 3 H 1 -0.000788( 2) 2 0.005063( 23) 4 C 1 0.005080( 3) 2 0.001723( 24) 3 0.000099( 44) 0 5 H 4 -0.000379( 4) 1 0.000897( 25) 2 0.000811( 45) 0 6 C 4 0.001904( 5) 1 -0.000580( 26) 2 0.001871( 46) 0 7 H 6 -0.000342( 6) 4 -0.000891( 27) 1 -0.003642( 47) 0 8 C 1 -0.012677( 7) 4 -0.030432( 28) 6 0.001851( 48) 0 9 H 8 -0.000402( 8) 1 0.000895( 29) 4 -0.000892( 49) 0 10 C 8 0.001850( 9) 1 -0.000739( 30) 4 -0.003390( 50) 0 11 H 10 -0.000356( 10) 8 -0.000919( 31) 1 0.003644( 51) 0 12 C 8 -0.047606( 11) 1 -0.080472( 32) 4 -0.063699( 52) 0 13 C 12 -0.007026( 12) 8 0.044354( 33) 1 0.073335( 53) 0 14 C 13 0.001899( 13) 12 0.004622( 34) 8 0.217762( 54) 0 15 C 14 0.005425( 14) 13 0.023122( 35) 12 0.307582( 55) 0 16 C 15 0.005444( 15) 14 0.021401( 36) 13 0.231246( 56) 0 17 C 16 0.006086( 16) 15 0.009378( 37) 14 0.072548( 57) 0 18 H 13 -0.000132( 17) 12 -0.000015( 38) 8 0.000548( 58) 0 19 H 14 -0.000133( 18) 13 0.000009( 39) 12 0.000501( 59) 0 20 H 16 -0.001026( 19) 15 0.000953( 40) 14 0.000040( 60) 0 21 H 17 -0.001023( 20) 16 -0.000838( 41) 15 -0.000336( 61) 0 22 O 15 0.001044( 21) 14 -0.004999( 42) 13 0.008714( 62) 0 23 O 12 0.001091( 22) 8 0.010935( 43) 1 0.003137( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.307582081 RMS 0.059574928 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 = 0.000011850 at pt 19 Maximum DWI gradient std dev = 0.002731354 at pt 36 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31055 NET REACTION COORDINATE UP TO THIS POINT = 3.10599 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.669740 0.004728 -0.595501 2 1 0 1.784773 0.004389 0.495871 3 1 0 2.680821 0.005531 -1.021046 4 6 0 0.745228 -1.125107 -1.133749 5 1 0 1.068197 -2.158859 -0.986865 6 6 0 0.492087 -0.668398 -2.562109 7 1 0 0.288934 -1.353919 -3.360872 8 6 0 0.742706 1.132516 -1.132073 9 1 0 1.059540 2.167307 -0.980852 10 6 0 0.491154 0.678634 -2.561190 11 1 0 0.287003 1.364965 -3.359019 12 6 0 -0.554440 1.468863 0.978424 13 6 0 -0.293028 0.662773 2.212363 14 6 0 -0.289019 -0.669202 2.211321 15 6 0 -0.545748 -1.474690 0.976165 16 6 0 -0.653713 -0.770637 -0.357635 17 6 0 -0.658220 0.767087 -0.356255 18 1 0 -0.093277 1.258735 3.108611 19 1 0 -0.085717 -1.265376 3.106629 20 1 0 -1.506746 -1.188486 -0.932118 21 1 0 -1.512224 1.181180 -0.931546 22 8 0 -0.548007 -2.686294 1.021305 23 8 0 -0.562555 2.680393 1.025729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097418 0.000000 3 H 1.096984 1.761800 0.000000 4 C 1.555944 2.238767 2.244452 0.000000 5 H 2.279502 2.718756 2.699316 1.092945 0.000000 6 C 2.389040 3.387466 2.760364 1.520814 2.243830 7 H 3.376362 4.353964 3.611649 2.284871 2.625088 8 C 1.555380 2.238030 2.244708 2.257625 3.310616 9 H 2.279821 2.717515 2.702488 3.310915 4.326179 10 C 2.388963 3.387282 2.760389 2.314221 3.295883 11 H 3.376275 4.353695 3.611722 3.370793 4.319110 12 C 3.093203 2.801689 4.075062 3.588745 4.433473 13 C 3.488492 2.774359 4.441922 3.933313 4.477679 14 C 3.488434 2.774367 4.441105 3.530865 3.780147 15 C 3.093088 2.801729 4.073162 2.498112 2.631804 16 C 2.460935 2.697286 3.487357 1.638608 2.299580 17 C 2.461265 2.697414 3.488711 2.480838 3.455336 18 H 4.289663 3.453530 5.130322 4.937956 5.459112 19 H 4.289587 3.453562 5.128999 4.323303 4.345863 20 H 3.409858 3.781032 4.355376 2.261870 2.752263 21 H 3.409085 3.780549 4.355661 3.233564 4.221078 22 O 3.843704 3.599683 4.673590 2.958719 2.631169 23 O 3.843268 3.598847 4.675859 4.566778 5.488921 6 7 8 9 10 6 C 0.000000 7 H 1.072022 0.000000 8 C 2.313245 3.369838 0.000000 9 H 3.295997 4.319416 1.092723 0.000000 10 C 1.347032 2.193548 1.520415 2.244254 0.000000 11 H 2.193556 2.718884 2.284947 2.626069 1.072035 12 C 4.265967 5.244889 2.499983 2.632778 3.774466 13 C 5.018367 5.955390 3.532514 3.780170 4.837561 14 C 4.836917 5.643775 3.935598 4.478210 5.020178 15 C 3.774466 4.418277 3.591978 4.435201 4.269057 16 C 2.486567 3.201286 2.484296 3.457622 2.875197 17 C 2.872214 3.797826 1.642566 2.302485 2.488096 18 H 6.017771 6.987579 4.324142 4.344905 5.729286 19 H 5.729296 6.478948 4.939916 5.459160 6.019645 20 H 2.631102 3.025009 3.238374 4.224872 3.183020 21 H 3.177568 3.946203 2.264351 2.754787 2.630934 22 O 4.241999 4.656089 4.570152 5.490927 5.023630 23 O 5.019885 6.020213 2.959010 2.630745 4.240675 11 12 13 14 15 11 H 0.000000 12 C 4.419528 0.000000 13 C 5.645334 1.496905 0.000000 14 C 5.958047 2.482299 1.331982 0.000000 15 C 5.248898 2.943567 2.482096 1.496773 0.000000 16 C 3.801847 2.609649 2.964734 2.596695 1.512075 17 C 3.204293 1.511499 2.596545 2.965077 2.610279 18 H 6.479671 2.189640 1.094684 2.135507 3.496236 19 H 6.990151 3.496430 2.135521 1.094683 2.189592 20 H 3.953162 3.408601 3.845521 3.410824 2.155685 21 H 3.027147 2.155944 3.411649 3.846785 3.409851 22 O 6.024713 4.155384 3.563690 2.356241 1.212447 23 O 4.655976 1.212480 2.356169 3.563739 4.155412 16 17 18 19 20 16 C 0.000000 17 C 1.537731 0.000000 18 H 4.055528 3.544881 0.000000 19 H 3.545210 4.055889 2.524124 0.000000 20 H 1.110087 2.208139 4.930951 4.282139 0.000000 21 H 2.208168 1.109845 4.282791 4.932283 2.369672 22 O 2.362709 3.719632 4.486300 2.565404 2.641680 23 O 3.719087 2.362154 2.565099 4.486270 4.437666 21 22 23 21 H 0.000000 22 O 4.438547 0.000000 23 O 2.642051 5.366709 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): 1.1626868 0.9790080 0.6184294 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 438.1722315944 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000339 0.000002 -0.000254 Rot= 1.000000 -0.000001 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) = -0.251352263132E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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=9.86D-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=3.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.95D-05 Max=7.09D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.35D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.73D-06 Max=3.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.73D-08 Max=7.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.10D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=3.09D-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 -0.004007875 -0.000060980 -0.000425629 2 1 0.001253202 -0.000020956 -0.000348576 3 1 -0.001214226 0.000039466 -0.001778442 4 6 -0.015848377 0.000432992 0.007066237 5 1 -0.000507482 0.000097692 -0.000131208 6 6 -0.001302149 0.000461604 -0.001169519 7 1 0.001868541 -0.000224948 -0.000191683 8 6 -0.016789880 -0.000846999 0.007603196 9 1 -0.000543197 -0.000126728 -0.000111623 10 6 -0.001425361 -0.000564531 -0.001040527 11 1 0.001869011 0.000231649 -0.000169170 12 6 0.005056280 0.001486151 -0.000641230 13 6 -0.002798489 -0.000113164 -0.001313490 14 6 -0.002777284 0.000119140 -0.001302618 15 6 0.004936137 -0.001382845 -0.000673077 16 6 0.019648950 -0.004293873 -0.005993542 17 6 0.020283267 0.004692003 -0.006331475 18 1 -0.000412701 -0.000073071 -0.000006331 19 1 -0.000409708 0.000072265 -0.000006437 20 1 0.000463372 0.000700866 0.000352207 21 1 0.000493279 -0.000668460 0.000347472 22 8 -0.003895857 -0.001162613 0.003106712 23 8 -0.003939454 0.001205341 0.003158756 ------------------------------------------------------------------- Cartesian Forces: Max 0.020283267 RMS 0.004995292 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000349( 1) 3 H 1 -0.000696( 2) 2 0.004283( 23) 4 C 1 0.004543( 3) 2 0.000805( 24) 3 0.000131( 44) 0 5 H 4 -0.000200( 4) 1 0.000808( 25) 2 0.000506( 45) 0 6 C 4 0.001120( 5) 1 -0.000371( 26) 2 0.000912( 46) 0 7 H 6 -0.000357( 6) 4 -0.000675( 27) 1 -0.003023( 47) 0 8 C 1 -0.008700( 7) 4 -0.017857( 28) 6 0.002826( 48) 0 9 H 8 -0.000225( 8) 1 0.000808( 29) 4 -0.000584( 49) 0 10 C 8 0.001052( 9) 1 -0.000503( 30) 4 -0.003237( 50) 0 11 H 10 -0.000373( 10) 8 -0.000711( 31) 1 0.003011( 51) 0 12 C 8 -0.027954( 11) 1 -0.048314( 32) 4 -0.034825( 52) 0 13 C 12 -0.001796( 12) 8 0.043787( 33) 1 0.051237( 53) 0 14 C 13 0.002048( 13) 12 0.012559( 34) 8 0.140906( 54) 0 15 C 14 0.000788( 14) 13 0.016350( 35) 12 0.206317( 55) 0 16 C 15 0.001141( 15) 14 0.005889( 36) 13 0.155191( 56) 0 17 C 16 0.003925( 16) 15 0.002409( 37) 14 0.048685( 57) 0 18 H 13 -0.000120( 17) 12 0.000010( 38) 8 0.000753( 58) 0 19 H 14 -0.000121( 18) 13 -0.000018( 39) 12 0.000688( 59) 0 20 H 16 -0.000841( 19) 15 0.000723( 40) 14 0.000002( 60) 0 21 H 17 -0.000837( 20) 16 -0.000597( 41) 15 -0.000290( 61) 0 22 O 15 0.001166( 21) 14 -0.004799( 42) 13 0.008939( 62) 0 23 O 12 0.001234( 22) 8 0.011033( 43) 1 0.003461( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.206317104 RMS 0.039632887 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 = 0.000012618 at pt 19 Maximum DWI gradient std dev = 0.004902362 at pt 49 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31032 NET REACTION COORDINATE UP TO THIS POINT = 3.41631 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.664745 0.004643 -0.597462 2 1 0 1.802429 0.004026 0.490171 3 1 0 2.664738 0.006200 -1.047971 4 6 0 0.729054 -1.125605 -1.127544 5 1 0 1.061913 -2.159000 -0.989658 6 6 0 0.490884 -0.667952 -2.563600 7 1 0 0.316020 -1.357363 -3.365241 8 6 0 0.725388 1.132492 -1.125199 9 1 0 1.052711 2.167014 -0.983338 10 6 0 0.489731 0.678027 -2.562474 11 1 0 0.313970 1.368536 -3.362970 12 6 0 -0.547438 1.471079 0.977866 13 6 0 -0.296872 0.662651 2.210811 14 6 0 -0.292839 -0.669065 2.209781 15 6 0 -0.538921 -1.476747 0.975551 16 6 0 -0.632318 -0.775048 -0.362676 17 6 0 -0.636127 0.771965 -0.361638 18 1 0 -0.101784 1.257395 3.109234 19 1 0 -0.094169 -1.264062 3.107240 20 1 0 -1.501267 -1.179155 -0.926829 21 1 0 -1.506341 1.172395 -0.926285 22 8 0 -0.552347 -2.687762 1.024734 23 8 0 -0.566949 2.681926 1.029228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096313 0.000000 3 H 1.096790 1.763366 0.000000 4 C 1.560116 2.246152 2.243700 0.000000 5 H 2.280038 2.723406 2.694539 1.094401 0.000000 6 C 2.386636 3.390755 2.734457 1.525919 2.242007 7 H 3.366708 4.350516 3.570087 2.287269 2.615793 8 C 1.559789 2.245634 2.244010 2.258101 3.311426 9 H 2.280205 2.722465 2.696651 3.311629 4.326028 10 C 2.386499 3.390589 2.734178 2.317194 3.293913 11 H 3.366427 4.350183 3.569495 3.374932 4.316890 12 C 3.086397 2.812821 4.070376 3.578400 4.431550 13 C 3.488167 2.793108 4.452159 3.923646 4.477836 14 C 3.488069 2.792894 4.451538 3.520004 3.780432 15 C 3.086264 2.812508 4.069054 2.480739 2.624916 16 C 2.437117 2.694865 3.456958 1.600390 2.275709 17 C 2.436885 2.694784 3.457335 2.459899 3.445041 18 H 4.292971 3.472240 5.147959 4.931456 5.461397 19 H 4.292808 3.471913 5.146932 4.316278 4.349944 20 H 3.396099 3.784470 4.333052 2.239974 2.744801 21 H 3.395225 3.784097 4.332749 3.212210 4.206915 22 O 3.846565 3.616138 4.680083 2.952054 2.634995 23 O 3.846351 3.616030 4.681673 4.563833 5.492145 6 7 8 9 10 6 C 0.000000 7 H 1.071677 0.000000 8 C 2.316375 3.374130 0.000000 9 H 3.293920 4.317106 1.094303 0.000000 10 C 1.345980 2.194862 1.525724 2.242253 0.000000 11 H 2.194897 2.725900 2.287488 2.616477 1.071675 12 C 4.265624 5.254353 2.481453 2.625095 3.773415 13 C 5.018573 5.962252 3.520615 3.779825 4.837689 14 C 4.837292 5.650251 3.924855 4.477707 5.020109 15 C 3.773624 4.425794 3.580469 4.432554 4.268349 16 C 2.473282 3.202161 2.462422 3.446778 2.865229 17 C 2.862194 3.802927 1.602102 2.277027 2.473876 18 H 6.019906 6.995023 4.316276 4.348495 5.731826 19 H 5.732021 6.486137 4.932412 5.460810 6.021487 20 H 2.628500 3.046332 3.215751 4.209851 3.176245 21 H 3.171212 3.958431 2.240931 2.746137 2.627893 22 O 4.247836 4.668609 4.566089 5.493398 5.028174 23 O 5.024849 6.033808 2.951683 2.634171 4.246470 11 12 13 14 15 11 H 0.000000 12 C 4.426669 0.000000 13 C 5.651411 1.495491 0.000000 14 C 5.964527 2.482469 1.331722 0.000000 15 C 5.257930 2.947839 2.482233 1.495403 0.000000 16 C 3.806860 2.617126 2.966874 2.596923 1.513921 17 C 3.204150 1.513571 2.597025 2.967593 2.618058 18 H 6.486496 2.187920 1.094962 2.134658 3.495600 19 H 6.997197 3.495809 2.134688 1.094954 2.187953 20 H 3.964920 3.400205 3.832441 3.399826 2.152609 21 H 3.047858 2.152789 3.400592 3.833858 3.401593 22 O 6.037881 4.159108 3.563329 2.355168 1.212088 23 O 4.668234 1.212092 2.355112 3.563423 4.159114 16 17 18 19 20 16 C 0.000000 17 C 1.547018 0.000000 18 H 4.057887 3.545154 0.000000 19 H 3.545286 4.058600 2.521468 0.000000 20 H 1.112044 2.207889 4.917838 4.273272 0.000000 21 H 2.207737 1.111954 4.273806 4.919337 2.351555 22 O 2.364271 3.728104 4.484686 2.563919 2.642905 23 O 3.727243 2.363735 2.563609 4.484693 4.427985 21 22 23 21 H 0.000000 22 O 4.429153 0.000000 23 O 2.642947 5.369710 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): 1.1649669 0.9817497 0.6180576 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 438.5259157378 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000367 0.000005 -0.000358 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) = -0.279850444870E-01 A.U. after 13 cycles NFock= 12 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=9.29D-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=6.34D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.34D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.35D-07 Max=5.03D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.81D-08 Max=7.86D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.12D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=3.67D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002305976 -0.000051927 -0.001931572 2 1 0.000725875 -0.000017684 -0.000431331 3 1 -0.000786460 0.000033084 -0.001130963 4 6 -0.005712093 -0.001082853 0.001252754 5 1 -0.000223929 -0.000053202 -0.000177280 6 6 -0.000408346 0.000003035 -0.001011382 7 1 0.001198721 -0.000020346 -0.000097557 8 6 -0.006183722 0.000837688 0.001541862 9 1 -0.000247269 0.000033777 -0.000164278 10 6 -0.000567936 -0.000108005 -0.000876063 11 1 0.001186307 0.000026115 -0.000072379 12 6 0.004093061 0.001467971 -0.000115094 13 6 -0.002270360 -0.000044959 -0.000734215 14 6 -0.002259872 0.000057672 -0.000731327 15 6 0.003988403 -0.001363265 -0.000157212 16 6 0.008720593 -0.001764903 -0.000843906 17 6 0.008922335 0.001957673 -0.000911652 18 1 -0.000510436 -0.000075570 0.000060501 19 1 -0.000507682 0.000073539 0.000059303 20 1 0.000261215 0.000415762 0.000316972 21 1 0.000274600 -0.000388576 0.000319577 22 8 -0.003669884 -0.001292356 0.002883962 23 8 -0.003717145 0.001357329 0.002951279 ------------------------------------------------------------------- Cartesian Forces: Max 0.008922335 RMS 0.002267948 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000431( 1) 3 H 1 -0.000456( 2) 2 0.002732( 23) 4 C 1 0.003357( 3) 2 -0.000421( 24) 3 0.000120( 44) 0 5 H 4 -0.000029( 4) 1 0.000583( 25) 2 0.000073( 45) 0 6 C 4 0.000743( 5) 1 -0.000346( 26) 2 -0.000424( 46) 0 7 H 6 -0.000320( 6) 4 -0.000258( 27) 1 -0.001906( 47) 0 8 C 1 -0.004233( 7) 4 -0.005621( 28) 6 0.004082( 48) 0 9 H 8 -0.000046( 8) 1 0.000583( 29) 4 -0.000123( 49) 0 10 C 8 0.000684( 9) 1 -0.000436( 30) 4 -0.003030( 50) 0 11 H 10 -0.000333( 10) 8 -0.000293( 31) 1 0.001872( 51) 0 12 C 8 -0.004800( 11) 1 -0.009964( 32) 4 -0.002541( 52) 0 13 C 12 0.003995( 12) 8 0.041334( 33) 1 0.024558( 53) 0 14 C 13 0.002351( 13) 12 0.021649( 34) 8 0.049764( 54) 0 15 C 14 -0.003528( 14) 13 0.010366( 35) 12 0.085833( 55) 0 16 C 15 -0.002838( 15) 14 -0.008514( 36) 13 0.065356( 56) 0 17 C 16 0.001529( 16) 15 -0.004225( 37) 14 0.020411( 57) 0 18 H 13 -0.000085( 17) 12 0.000062( 38) 8 0.000960( 58) 0 19 H 14 -0.000086( 18) 13 -0.000069( 39) 12 0.000878( 59) 0 20 H 16 -0.000564( 19) 15 0.000293( 40) 14 0.000109( 60) 0 21 H 17 -0.000559( 20) 16 -0.000260( 41) 15 -0.000019( 61) 0 22 O 15 0.001295( 21) 14 -0.004413( 42) 13 0.008406( 62) 0 23 O 12 0.001383( 22) 8 0.010348( 43) 1 0.003317( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.085833398 RMS 0.016903902 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 = 0.000010545 at pt 33 Maximum DWI gradient std dev = 0.013181500 at pt 37 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30816 NET REACTION COORDINATE UP TO THIS POINT = 3.72447 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.661762 0.004499 -0.607623 2 1 0 1.821053 0.003497 0.476075 3 1 0 2.651365 0.006975 -1.081182 4 6 0 0.721168 -1.128921 -1.129480 5 1 0 1.058931 -2.162162 -0.997529 6 6 0 0.491160 -0.668004 -2.567844 7 1 0 0.344402 -1.358601 -3.373886 8 6 0 0.716604 1.135263 -1.126519 9 1 0 1.049238 2.169674 -0.990902 10 6 0 0.489448 0.677747 -2.566326 11 1 0 0.341428 1.369871 -3.370802 12 6 0 -0.536832 1.475860 0.979205 13 6 0 -0.303599 0.662636 2.210439 14 6 0 -0.299589 -0.668979 2.209354 15 6 0 -0.528537 -1.481202 0.976688 16 6 0 -0.614945 -0.777913 -0.360912 17 6 0 -0.618573 0.775166 -0.359795 18 1 0 -0.123995 1.254546 3.114452 19 1 0 -0.116370 -1.261347 3.112322 20 1 0 -1.496418 -1.170203 -0.916407 21 1 0 -1.501421 1.164034 -0.915513 22 8 0 -0.561469 -2.691505 1.032226 23 8 0 -0.576176 2.685864 1.036920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095342 0.000000 3 H 1.097077 1.764788 0.000000 4 C 1.562592 2.251650 2.240146 0.000000 5 H 2.282510 2.728079 2.692210 1.095025 0.000000 6 C 2.380133 3.388948 2.707812 1.527821 2.240705 7 H 3.353459 4.342580 3.527515 2.287370 2.608320 8 C 1.562435 2.251445 2.240176 2.264191 3.317655 9 H 2.282558 2.727643 2.692996 3.317765 4.331852 10 C 2.379937 3.388802 2.707300 2.319972 3.294012 11 H 3.353010 4.342203 3.526422 3.378119 4.315378 12 C 3.084921 2.824997 4.070309 3.579665 4.437244 13 C 3.498180 2.820750 4.471742 3.926180 4.486316 14 C 3.497975 2.820214 4.471316 3.521549 3.789363 15 C 3.084601 2.824096 4.069555 2.474229 2.623221 16 C 2.420006 2.691697 3.435639 1.580855 2.263467 17 C 2.419768 2.691826 3.435551 2.452116 3.442182 18 H 4.313397 3.508471 5.182895 4.940261 5.475545 19 H 4.313017 3.507598 5.182130 4.325725 4.368487 20 H 3.383693 3.784468 4.314743 2.228182 2.742330 21 H 3.383053 3.784468 4.314147 3.200520 4.198298 22 O 3.860091 3.639884 4.697934 2.959696 2.650623 23 O 3.860390 3.640927 4.698918 4.574821 5.505989 6 7 8 9 10 6 C 0.000000 7 H 1.071525 0.000000 8 C 2.319486 3.377654 0.000000 9 H 3.294027 4.315568 1.095009 0.000000 10 C 1.345753 2.195428 1.527732 2.240797 0.000000 11 H 2.195472 2.728475 2.287489 2.608564 1.071507 12 C 4.270184 5.268789 2.474102 2.622655 3.776377 13 C 5.023369 5.974110 3.521289 3.788128 4.842173 14 C 4.842201 5.662409 3.926319 4.485412 5.024278 15 C 3.776874 4.438980 3.580467 4.437306 4.272037 16 C 2.471052 3.214896 2.453450 3.443060 2.863997 17 C 2.861770 3.816415 1.581213 2.263746 2.471028 18 H 6.030183 7.010454 4.325121 4.366677 5.742843 19 H 5.743295 6.503281 4.940178 5.474212 6.031098 20 H 2.632473 3.076250 3.202622 4.200083 3.175030 21 H 3.171268 3.976725 2.228225 2.742784 2.631581 22 O 4.261817 4.691594 4.575784 5.506223 5.040423 23 O 5.038052 6.054781 2.959073 2.649620 4.260454 11 12 13 14 15 11 H 0.000000 12 C 4.439046 0.000000 13 C 5.662729 1.493877 0.000000 14 C 5.975446 2.483925 1.331622 0.000000 15 C 5.271255 2.957075 2.483704 1.493851 0.000000 16 C 3.819301 2.623262 2.963776 2.591830 1.513690 17 C 3.215811 1.513464 2.591906 2.964428 2.624022 18 H 6.502956 2.186023 1.095378 2.133069 3.495427 19 H 7.011690 3.495609 2.133110 1.095363 2.186128 20 H 3.981672 3.393494 3.815664 3.384378 2.148796 21 H 3.076834 2.148866 3.384931 3.816953 3.394732 22 O 6.057776 4.167775 3.564400 2.354745 1.212024 23 O 4.690613 1.212019 2.354761 3.564558 4.167774 16 17 18 19 20 16 C 0.000000 17 C 1.553083 0.000000 18 H 4.055870 3.541865 0.000000 19 H 3.541983 4.056500 2.515906 0.000000 20 H 1.113312 2.205650 4.900080 4.259519 0.000000 21 H 2.205579 1.113311 4.259826 4.901459 2.334242 22 O 2.367600 3.736146 4.483121 2.563253 2.643040 23 O 3.735397 2.367146 2.563061 4.483213 4.419456 21 22 23 21 H 0.000000 22 O 4.420676 0.000000 23 O 2.642734 5.377392 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): 1.1650956 0.9804786 0.6156548 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 438.4934082528 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000191 0.000003 -0.000495 Rot= 1.000000 -0.000002 0.000118 -0.000001 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) = -0.291627035642E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-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=8.95D-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=6.85D-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=5.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.90D-08 Max=8.19D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.15D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=4.08D-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 0.000409578 -0.000027172 -0.002747762 2 1 0.000238514 -0.000006121 -0.000373365 3 1 -0.000187092 0.000007119 -0.000398813 4 6 -0.000030592 -0.000619229 -0.001411083 5 1 0.000002129 -0.000040910 -0.000158517 6 6 0.000185887 -0.000144582 -0.001313483 7 1 0.000303663 0.000106053 -0.000034154 8 6 -0.000094288 0.000550722 -0.001353073 9 1 -0.000001657 0.000034229 -0.000156480 10 6 0.000059507 0.000073436 -0.001240220 11 1 0.000280651 -0.000102517 -0.000025620 12 6 0.001733028 0.001194734 0.000635716 13 6 -0.001409922 0.000058939 0.000347909 14 6 -0.001424404 -0.000036768 0.000323219 15 6 0.001708595 -0.001121794 0.000580252 16 6 0.002168895 -0.000310390 0.001009264 17 6 0.002113505 0.000329173 0.001089167 18 1 -0.000435293 -0.000072124 0.000068315 19 1 -0.000436999 0.000068752 0.000065195 20 1 0.000115493 0.000117651 0.000211030 21 1 0.000111114 -0.000112219 0.000220185 22 8 -0.002692449 -0.000871516 0.002297905 23 8 -0.002717861 0.000924534 0.002364413 ------------------------------------------------------------------- Cartesian Forces: Max 0.002747762 RMS 0.001000327 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000373( 1) 3 H 1 -0.000074( 2) 2 0.000913( 23) 4 C 1 0.001585( 3) 2 -0.001029( 24) 3 0.000039( 44) 0 5 H 4 -0.000004( 4) 1 0.000245( 25) 2 -0.000190( 45) 0 6 C 4 0.001043( 5) 1 0.000008( 26) 2 -0.001169( 46) 0 7 H 6 -0.000139( 6) 4 0.000129( 27) 1 -0.000472( 47) 0 8 C 1 -0.001816( 7) 4 -0.001861( 28) 6 0.003814( 48) 0 9 H 8 -0.000011( 8) 1 0.000244( 29) 4 0.000181( 49) 0 10 C 8 0.001037( 9) 1 -0.000018( 30) 4 -0.002167( 50) 0 11 H 10 -0.000135( 10) 8 0.000120( 31) 1 0.000432( 51) 0 12 C 8 0.008261( 11) 1 0.013966( 32) 4 0.012103( 52) 0 13 C 12 0.006126( 12) 8 0.035891( 33) 1 0.006827( 53) 0 14 C 13 0.001937( 13) 12 0.023060( 34) 8 -0.003876( 54) 0 15 C 14 -0.004083( 14) 13 0.007807( 35) 12 0.014388( 55) 0 16 C 15 -0.003049( 15) 14 -0.009735( 36) 13 0.013580( 56) 0 17 C 16 0.000210( 16) 15 -0.004863( 37) 14 0.004172( 57) 0 18 H 13 -0.000063( 17) 12 0.000085( 38) 8 0.000826( 58) 0 19 H 14 -0.000066( 18) 13 -0.000085( 39) 12 0.000761( 59) 0 20 H 16 -0.000264( 19) 15 -0.000068( 40) 14 0.000063( 60) 0 21 H 17 -0.000265( 20) 16 0.000049( 41) 15 0.000094( 61) 0 22 O 15 0.000878( 21) 14 -0.003649( 42) 13 0.006248( 62) 0 23 O 12 0.000949( 22) 8 0.007961( 43) 1 0.002157( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.035890979 RMS 0.007020475 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 = 0.000002155 at pt 32 Maximum DWI gradient std dev = 0.028965987 at pt 35 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29439 NET REACTION COORDINATE UP TO THIS POINT = 4.01886 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.667421 0.004395 -0.624171 2 1 0 1.836744 0.003260 0.457750 3 1 0 2.652001 0.007170 -1.107892 4 6 0 0.723245 -1.130508 -1.137534 5 1 0 1.061942 -2.163712 -1.008103 6 6 0 0.491395 -0.668222 -2.575631 7 1 0 0.351733 -1.358121 -3.383166 8 6 0 0.718378 1.136561 -1.134339 9 1 0 1.052154 2.170921 -1.001461 10 6 0 0.489072 0.677643 -2.573854 11 1 0 0.347311 1.369248 -3.379551 12 6 0 -0.530453 1.480098 0.983428 13 6 0 -0.311585 0.662749 2.214254 14 6 0 -0.307680 -0.668977 2.213004 15 6 0 -0.522215 -1.485144 0.980623 16 6 0 -0.602876 -0.779020 -0.356285 17 6 0 -0.606647 0.776367 -0.354842 18 1 0 -0.148997 1.252323 3.123237 19 1 0 -0.141567 -1.259327 3.120840 20 1 0 -1.490149 -1.165968 -0.907282 21 1 0 -1.495384 1.159956 -0.905852 22 8 0 -0.572597 -2.694684 1.042053 23 8 0 -0.587393 2.689234 1.047029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095091 0.000000 3 H 1.096992 1.765190 0.000000 4 C 1.563014 2.251719 2.239484 0.000000 5 H 2.283571 2.728518 2.692764 1.094980 0.000000 6 C 2.375636 3.385594 2.697894 1.528262 2.240348 7 H 3.346571 4.337194 3.511712 2.287508 2.606587 8 C 1.562931 2.251635 2.239447 2.267076 3.320508 9 H 2.283580 2.728302 2.693076 3.320561 4.334649 10 C 2.375507 3.385504 2.697562 2.321047 3.294398 11 H 3.346286 4.336959 3.511023 3.378867 4.314658 12 C 3.097213 2.839192 4.083032 3.589638 4.447390 13 C 3.522294 2.852289 4.499921 3.939686 4.501005 14 C 3.521934 2.851556 4.499471 3.535806 3.805999 15 C 3.096546 2.837857 4.082223 2.482645 2.631548 16 C 2.416557 2.688188 3.431797 1.578762 2.261384 17 C 2.416582 2.688524 3.431842 2.453037 3.443110 18 H 4.347386 3.550796 5.224792 4.959119 5.495784 19 H 4.346785 3.549632 5.224004 4.347211 4.394829 20 H 3.379372 3.781353 4.309746 2.225621 2.742049 21 H 3.379054 3.781592 4.309355 3.197220 4.194895 22 O 3.883170 3.664046 4.724438 2.979338 2.675218 23 O 3.884001 3.665808 4.725551 4.591352 5.522225 6 7 8 9 10 6 C 0.000000 7 H 1.071251 0.000000 8 C 2.320794 3.378622 0.000000 9 H 3.294419 4.314771 1.094972 0.000000 10 C 1.345868 2.195036 1.528199 2.240393 0.000000 11 H 2.195071 2.727375 2.287534 2.606683 1.071243 12 C 4.280929 5.282129 2.482445 2.630905 3.786505 13 C 5.035797 5.987906 3.535307 3.804627 4.854612 14 C 4.854847 5.676871 3.939221 4.499661 5.036091 15 C 3.787045 4.452255 3.589633 4.446808 4.281899 16 C 2.476934 3.226243 2.453676 3.443476 2.869117 17 C 2.867828 3.826915 1.578938 2.261530 2.476764 18 H 6.047784 7.028401 4.346572 4.393144 5.761444 19 H 5.761929 6.523435 4.958460 5.494081 6.048066 20 H 2.637736 3.091837 3.198560 4.196070 3.177056 21 H 3.174537 3.986181 2.225645 2.742470 2.636840 22 O 4.280918 4.714165 4.591485 5.521764 5.057125 23 O 5.055686 6.073687 2.978959 2.674523 4.279728 11 12 13 14 15 11 H 0.000000 12 C 4.451780 0.000000 13 C 5.676613 1.493618 0.000000 14 C 5.988326 2.485962 1.331732 0.000000 15 C 5.283441 2.965255 2.485891 1.493625 0.000000 16 C 3.828583 2.627487 2.961624 2.588531 1.514080 17 C 3.226516 1.513939 2.588480 2.961796 2.627742 18 H 6.522748 2.185445 1.095574 2.131924 3.496257 19 H 7.028762 3.496314 2.131943 1.095570 2.185501 20 H 3.989448 3.390792 3.804893 3.373636 2.145450 21 H 3.091685 2.145452 3.373967 3.805641 3.391519 22 O 6.075554 4.175406 3.565745 2.354739 1.212147 23 O 4.712817 1.212146 2.354809 3.565855 4.175415 16 17 18 19 20 16 C 0.000000 17 C 1.555392 0.000000 18 H 4.054557 3.540200 0.000000 19 H 3.540324 4.054715 2.511662 0.000000 20 H 1.113814 2.204185 4.887935 4.248901 0.000000 21 H 2.204138 1.113825 4.249100 4.888763 2.325931 22 O 2.371926 3.741747 4.482146 2.562692 2.641739 23 O 3.741432 2.371640 2.562722 4.482252 4.415528 21 22 23 21 H 0.000000 22 O 4.416347 0.000000 23 O 2.641379 5.383941 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): 1.1640943 0.9739854 0.6119423 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 438.0512461373 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= -0.000030 -0.000006 -0.000493 Rot= 1.000000 -0.000001 0.000042 -0.000001 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) = -0.297714392594E-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=8.98D-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=7.85D-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=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.96D-08 Max=8.46D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.16D-08 Max=1.52D-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 0.001037848 -0.000007295 -0.002099752 2 1 0.000181081 -0.000000997 -0.000219697 3 1 0.000014667 0.000001090 -0.000256279 4 6 0.000507537 -0.000068746 -0.000999394 5 1 0.000049365 -0.000004676 -0.000110555 6 6 -0.000147373 -0.000027230 -0.000985744 7 1 0.000000682 0.000006478 -0.000078566 8 6 0.000480342 0.000043546 -0.000983682 9 1 0.000048725 0.000002165 -0.000111568 10 6 -0.000209773 -0.000010239 -0.000964165 11 1 -0.000012810 -0.000007011 -0.000076903 12 6 0.000494775 0.000476844 0.000608741 13 6 -0.001018067 0.000047933 0.000655122 14 6 -0.001030812 -0.000037349 0.000635757 15 6 0.000491613 -0.000446486 0.000577914 16 6 0.001527664 -0.000121651 0.000471881 17 6 0.001518759 0.000134383 0.000501806 18 1 -0.000242893 -0.000042433 0.000025059 19 1 -0.000245407 0.000040697 0.000022450 20 1 0.000096648 0.000038102 0.000077608 21 1 0.000095506 -0.000036799 0.000082363 22 8 -0.001813561 -0.000090383 0.001591449 23 8 -0.001824516 0.000110059 0.001636157 ------------------------------------------------------------------- Cartesian Forces: Max 0.002099752 RMS 0.000678997 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000220( 1) 3 H 1 0.000083( 2) 2 0.000511( 23) 4 C 1 0.000825( 3) 2 -0.000468( 24) 3 0.000015( 44) 0 5 H 4 -0.000019( 4) 1 0.000092( 25) 2 -0.000190( 45) 0 6 C 4 0.000992( 5) 1 0.000615( 26) 2 -0.000428( 46) 0 7 H 6 0.000054( 6) 4 0.000102( 27) 1 -0.000046( 47) 0 8 C 1 -0.001209( 7) 4 -0.001768( 28) 6 0.001221( 48) 0 9 H 8 -0.000022( 8) 1 0.000094( 29) 4 0.000189( 49) 0 10 C 8 0.001006( 9) 1 0.000593( 30) 4 -0.000564( 50) 0 11 H 10 0.000057( 10) 8 0.000104( 31) 1 0.000024( 51) 0 12 C 8 0.006768( 11) 1 0.014027( 32) 4 0.006565( 52) 0 13 C 12 0.003982( 12) 8 0.027453( 33) 1 0.002940( 53) 0 14 C 13 0.000518( 13) 12 0.014370( 34) 8 -0.004835( 54) 0 15 C 14 -0.002811( 14) 13 0.004250( 35) 12 0.009823( 55) 0 16 C 15 -0.001625( 15) 14 -0.005100( 36) 13 0.010486( 56) 0 17 C 16 0.000092( 16) 15 -0.002591( 37) 14 0.003233( 57) 0 18 H 13 -0.000047( 17) 12 0.000037( 38) 8 0.000455( 58) 0 19 H 14 -0.000049( 18) 13 -0.000035( 39) 12 0.000422( 59) 0 20 H 16 -0.000124( 19) 15 -0.000032( 40) 14 -0.000066( 60) 0 21 H 17 -0.000126( 20) 16 0.000062( 41) 15 -0.000040( 61) 0 22 O 15 0.000096( 21) 14 -0.002588( 42) 13 0.004216( 62) 0 23 O 12 0.000128( 22) 8 0.005453( 43) 1 0.001355( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.027453025 RMS 0.005101131 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 = 0.000000187 at pt 32 Maximum DWI gradient std dev = 0.014562580 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30621 NET REACTION COORDINATE UP TO THIS POINT = 4.32507 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.677593 0.004382 -0.641613 2 1 0 1.856242 0.003247 0.438820 3 1 0 2.657491 0.007263 -1.134796 4 6 0 0.728771 -1.130922 -1.145393 5 1 0 1.068390 -2.163990 -1.018416 6 6 0 0.488617 -0.668374 -2.583007 7 1 0 0.346777 -1.358239 -3.390153 8 6 0 0.723739 1.136852 -1.142156 9 1 0 1.058570 2.171075 -1.011942 10 6 0 0.485905 0.677517 -2.581147 11 1 0 0.341382 1.369083 -3.386359 12 6 0 -0.527359 1.481352 0.987926 13 6 0 -0.320274 0.662723 2.220038 14 6 0 -0.316466 -0.668916 2.218669 15 6 0 -0.519168 -1.486226 0.984930 16 6 0 -0.589799 -0.779597 -0.352943 17 6 0 -0.593605 0.777076 -0.351323 18 1 0 -0.170062 1.251681 3.131543 19 1 0 -0.162835 -1.258870 3.128962 20 1 0 -1.480606 -1.163030 -0.901979 21 1 0 -1.485936 1.157193 -0.900225 22 8 0 -0.583895 -2.694866 1.051352 23 8 0 -0.598754 2.689493 1.056584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095103 0.000000 3 H 1.097013 1.765866 0.000000 4 C 1.563002 2.251058 2.239540 0.000000 5 H 2.283625 2.727849 2.693162 1.094849 0.000000 6 C 2.373874 3.384215 2.694033 1.529170 2.240748 7 H 3.343992 4.335108 3.505799 2.288348 2.606741 8 C 1.562968 2.251023 2.239513 2.267782 3.321092 9 H 2.283613 2.727721 2.693273 3.321108 4.335080 10 C 2.373821 3.384178 2.693874 2.321815 3.294781 11 H 3.343875 4.335008 3.505488 3.379648 4.314893 12 C 3.114266 2.857948 4.101482 3.599012 4.456494 13 C 3.551610 2.888748 4.533390 3.955222 4.517330 14 C 3.551171 2.887963 4.532920 3.552870 3.825153 15 C 3.113408 2.856455 4.100598 2.494367 2.644447 16 C 2.416407 2.687536 3.431521 1.577984 2.260307 17 C 2.416540 2.687915 3.431627 2.453504 3.443415 18 H 4.382498 3.593780 5.267379 4.977638 5.515680 19 H 4.381805 3.592559 5.266590 4.368232 4.419944 20 H 3.377109 3.780542 4.306696 2.222977 2.740960 21 H 3.376947 3.780844 4.306431 3.193822 4.191516 22 O 3.907224 3.689076 4.752613 2.999117 2.701077 23 O 3.908382 3.691145 4.753907 4.605062 5.535458 6 7 8 9 10 6 C 0.000000 7 H 1.071222 0.000000 8 C 2.321675 3.379507 0.000000 9 H 3.294778 4.314927 1.094844 0.000000 10 C 1.345895 2.195029 1.529133 2.240773 0.000000 11 H 2.195058 2.727330 2.288356 2.606800 1.071222 12 C 4.290116 5.291027 2.494229 2.643929 3.796200 13 C 5.049293 6.000290 3.552339 3.823876 4.868420 14 C 4.868702 5.689810 3.954487 4.515874 5.049249 15 C 3.796668 4.461792 3.598590 4.455625 4.290554 16 C 2.479625 3.230580 2.453776 3.443525 2.871448 17 C 2.870704 3.831237 1.578053 2.260383 2.479388 18 H 6.064367 7.043530 4.367674 4.418517 5.778822 19 H 5.779245 6.539758 4.976741 5.513931 6.064306 20 H 2.635978 3.093290 3.194727 4.192346 3.174017 21 H 3.172272 3.985721 2.222973 2.741341 2.635098 22 O 4.297153 4.730717 4.604720 5.534641 5.070748 23 O 5.069938 6.087005 2.999023 2.700792 4.296233 11 12 13 14 15 11 H 0.000000 12 C 4.461131 0.000000 13 C 5.689325 1.493699 0.000000 14 C 6.000212 2.486534 1.331644 0.000000 15 C 5.291644 2.967590 2.486570 1.493719 0.000000 16 C 3.832172 2.629395 2.961952 2.588464 1.514667 17 C 3.230498 1.514590 2.588375 2.961850 2.629381 18 H 6.538991 2.185292 1.095572 2.131540 3.496563 19 H 7.043421 3.496531 2.131537 1.095574 2.185301 20 H 3.987904 3.387208 3.798254 3.367167 2.142252 21 H 3.092709 2.142211 3.367389 3.798662 3.387641 22 O 6.088111 4.177082 3.564930 2.353428 1.212194 23 O 4.729385 1.212195 2.353503 3.564974 4.177092 16 17 18 19 20 16 C 0.000000 17 C 1.556679 0.000000 18 H 4.055109 3.540479 0.000000 19 H 3.540574 4.055000 2.510562 0.000000 20 H 1.114450 2.203180 4.880333 4.241956 0.000000 21 H 2.203120 1.114467 4.242123 4.880810 2.320229 22 O 2.374938 3.744592 4.480367 2.560438 2.639340 23 O 3.744521 2.374778 2.560574 4.480441 4.410846 21 22 23 21 H 0.000000 22 O 4.411427 0.000000 23 O 2.638965 5.384383 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): 1.1643766 0.9665965 0.6087213 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 437.6142142749 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000038 -0.000003 -0.000538 Rot= 1.000000 0.000000 -0.000024 -0.000001 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) = -0.301983935773E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-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=9.04D-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=6.83D-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=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.99D-08 Max=8.56D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.17D-08 Max=1.52D-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 0.000955697 0.000002869 -0.001476775 2 1 0.000153866 0.000000621 -0.000162663 3 1 0.000019586 0.000000553 -0.000180823 4 6 0.000562107 -0.000005298 -0.000622850 5 1 0.000052966 0.000000687 -0.000072671 6 6 -0.000347453 -0.000010970 -0.000528955 7 1 -0.000062611 -0.000001440 -0.000037151 8 6 0.000552744 0.000001369 -0.000626154 9 1 0.000052580 -0.000001178 -0.000074516 10 6 -0.000369980 -0.000010752 -0.000526805 11 1 -0.000067205 -0.000001438 -0.000036154 12 6 0.000198701 0.000121170 0.000392017 13 6 -0.000741360 0.000015726 0.000519953 14 6 -0.000748867 -0.000017245 0.000513330 15 6 0.000194622 -0.000109174 0.000379998 16 6 0.001138098 -0.000044423 0.000259227 17 6 0.001137300 0.000057475 0.000267983 18 1 -0.000148764 -0.000014723 0.000022324 19 1 -0.000150258 0.000013709 0.000021048 20 1 0.000080312 0.000020174 0.000031794 21 1 0.000080102 -0.000018806 0.000033463 22 8 -0.001268661 0.000228265 0.000939234 23 8 -0.001273522 -0.000227171 0.000965144 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476775 RMS 0.000472614 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000163( 1) 3 H 1 0.000067( 2) 2 0.000355( 23) 4 C 1 0.000466( 3) 2 -0.000166( 24) 3 0.000008( 44) 0 5 H 4 -0.000013( 4) 1 0.000031( 25) 2 -0.000151( 45) 0 6 C 4 0.000630( 5) 1 0.000702( 26) 2 -0.000061( 46) 0 7 H 6 0.000049( 6) 4 0.000058( 27) 1 0.000075( 47) 0 8 C 1 -0.000696( 7) 4 -0.000987( 28) 6 -0.000282( 48) 0 9 H 8 -0.000015( 8) 1 0.000035( 29) 4 0.000152( 49) 0 10 C 8 0.000643( 9) 1 0.000666( 30) 4 0.000427( 50) 0 11 H 10 0.000049( 10) 8 0.000063( 31) 1 -0.000082( 51) 0 12 C 8 0.004419( 11) 1 0.010798( 32) 4 0.002219( 52) 0 13 C 12 0.002312( 12) 8 0.018767( 33) 1 0.000750( 53) 0 14 C 13 -0.000131( 13) 12 0.007543( 34) 8 -0.003010( 54) 0 15 C 14 -0.001906( 14) 13 0.001267( 35) 12 0.007740( 55) 0 16 C 15 -0.001004( 15) 14 -0.003121( 36) 13 0.008163( 56) 0 17 C 16 0.000034( 16) 15 -0.001586( 37) 14 0.002512( 57) 0 18 H 13 -0.000017( 17) 12 0.000011( 38) 8 0.000282( 58) 0 19 H 14 -0.000018( 18) 13 -0.000010( 39) 12 0.000261( 59) 0 20 H 16 -0.000075( 19) 15 -0.000004( 40) 14 -0.000088( 60) 0 21 H 17 -0.000076( 20) 16 0.000045( 41) 15 -0.000074( 61) 0 22 O 15 -0.000229( 21) 14 -0.001441( 42) 13 0.002863( 62) 0 23 O 12 -0.000219( 22) 8 0.003480( 43) 1 0.001153( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.018766557 RMS 0.003437454 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 = 0.000000053 at pt 71 Maximum DWI gradient std dev = 0.012391183 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30935 NET REACTION COORDINATE UP TO THIS POINT = 4.63442 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.689791 0.004452 -0.658952 2 1 0 1.878836 0.003385 0.419725 3 1 0 2.664466 0.007360 -1.162512 4 6 0 0.736019 -1.131140 -1.152180 5 1 0 1.076695 -2.163977 -1.027710 6 6 0 0.483392 -0.668516 -2.588577 7 1 0 0.335081 -1.358484 -3.394463 8 6 0 0.730900 1.137076 -1.149028 9 1 0 1.066828 2.171092 -1.021523 10 6 0 0.480497 0.677403 -2.586742 11 1 0 0.329242 1.368955 -3.390722 12 6 0 -0.525116 1.481019 0.992040 13 6 0 -0.329098 0.662612 2.226197 14 6 0 -0.325379 -0.668858 2.224779 15 6 0 -0.516992 -1.485807 0.988943 16 6 0 -0.576076 -0.779796 -0.350069 17 6 0 -0.579878 0.777443 -0.348387 18 1 0 -0.189844 1.251773 3.139296 19 1 0 -0.182796 -1.259157 3.136634 20 1 0 -1.469459 -1.160469 -0.898326 21 1 0 -1.474819 1.154837 -0.896407 22 8 0 -0.595324 -2.693449 1.058851 23 8 0 -0.610218 2.688066 1.064297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095118 0.000000 3 H 1.097074 1.766551 0.000000 4 C 1.562858 2.250348 2.239463 0.000000 5 H 2.283408 2.726895 2.693305 1.094671 0.000000 6 C 2.373128 3.383577 2.692128 1.530058 2.241588 7 H 3.343031 4.334270 3.503308 2.289164 2.607744 8 C 1.562845 2.250333 2.239445 2.268224 3.321331 9 H 2.283390 2.726813 2.693336 3.321332 4.335085 10 C 2.373106 3.383562 2.692045 2.322518 3.295371 11 H 3.342982 4.334228 3.503160 3.380387 4.315567 12 C 3.132385 2.879224 4.121552 3.607148 4.464435 13 C 3.582341 2.927950 4.568820 3.970573 4.533626 14 C 3.581921 2.927233 4.568389 3.569891 3.844461 15 C 3.131505 2.877793 4.120677 2.506040 2.658316 16 C 2.417563 2.689340 3.432315 1.577472 2.259825 17 C 2.417719 2.689690 3.432432 2.453642 3.443496 18 H 4.417637 3.637852 5.310479 4.995224 5.534926 19 H 4.416985 3.636747 5.309766 4.387999 4.443735 20 H 3.375678 3.781916 4.303829 2.220233 2.739830 21 H 3.375579 3.782202 4.303626 3.190442 4.188316 22 O 3.930810 3.715221 4.780696 3.016943 2.725753 23 O 3.932100 3.717307 4.782093 4.616434 5.546575 6 7 8 9 10 6 C 0.000000 7 H 1.071216 0.000000 8 C 2.322439 3.380306 0.000000 9 H 3.295365 4.315577 1.094666 0.000000 10 C 1.345923 2.195084 1.530039 2.241606 0.000000 11 H 2.195105 2.727447 2.289167 2.607788 1.071217 12 C 4.296325 5.295671 2.506002 2.657993 3.803253 13 C 5.061036 6.009807 3.569433 3.843411 4.880578 14 C 4.880830 5.699796 3.969848 4.532332 5.060888 15 C 3.803602 4.467269 3.606615 4.463561 4.296509 16 C 2.479067 3.230081 2.453756 3.443505 2.870972 17 C 2.870504 3.831177 1.577499 2.259870 2.478838 18 H 6.078592 7.055423 4.387556 4.442610 5.793683 19 H 5.794023 6.552350 4.994364 5.533393 6.078425 20 H 2.629181 3.086467 3.191104 4.188941 3.167152 21 H 3.165857 3.979046 2.220209 2.740146 2.628390 22 O 4.309027 4.741287 4.615899 5.545671 5.080392 23 O 5.079972 6.094973 3.017114 2.725875 4.308423 11 12 13 14 15 11 H 0.000000 12 C 4.466664 0.000000 13 C 5.699307 1.493772 0.000000 14 C 6.009580 2.486264 1.331476 0.000000 15 C 5.295965 2.966839 2.486323 1.493791 0.000000 16 C 3.831749 2.629665 2.962884 2.589401 1.514892 17 C 3.229890 1.514847 2.589316 2.962724 2.629583 18 H 6.551664 2.185330 1.095560 2.131556 3.496482 19 H 7.055177 3.496430 2.131547 1.095565 2.185322 20 H 3.980621 3.382709 3.792978 3.362199 2.138883 21 H 3.085788 2.138823 3.362383 3.793268 3.383043 22 O 6.095625 4.175593 3.563245 2.351856 1.212197 23 O 4.740236 1.212199 2.351914 3.563255 4.175594 16 17 18 19 20 16 C 0.000000 17 C 1.557244 0.000000 18 H 4.056120 3.541334 0.000000 19 H 3.541405 4.055956 2.510941 0.000000 20 H 1.115181 2.202110 4.874291 4.236288 0.000000 21 H 2.202051 1.115201 4.236444 4.874639 2.315313 22 O 2.376446 3.745350 4.478553 2.558232 2.635276 23 O 3.745352 2.376358 2.558372 4.478597 4.404702 21 22 23 21 H 0.000000 22 O 4.405208 0.000000 23 O 2.634898 5.381538 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): 1.1652794 0.9597546 0.6061364 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 437.2424543759 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000054 -0.000001 -0.000519 Rot= 1.000000 0.000001 -0.000056 -0.000001 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) = -0.304910278002E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=9.09D-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=3.09D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=6.79D-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=5.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.99D-08 Max=8.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.17D-08 Max=1.51D-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 0.000683865 0.000005473 -0.000945677 2 1 0.000110279 0.000000964 -0.000120714 3 1 0.000000502 0.000000357 -0.000112303 4 6 0.000426200 0.000013729 -0.000356407 5 1 0.000039415 0.000002447 -0.000044528 6 6 -0.000322975 -0.000009094 -0.000233690 7 1 -0.000060554 0.000003698 -0.000003078 8 6 0.000422230 -0.000010750 -0.000363587 9 1 0.000038945 -0.000002229 -0.000046151 10 6 -0.000329441 -0.000004065 -0.000236844 11 1 -0.000061684 -0.000006097 -0.000002989 12 6 0.000106583 0.000061129 0.000239775 13 6 -0.000477165 0.000012297 0.000330838 14 6 -0.000481972 -0.000016972 0.000329463 15 6 0.000103099 -0.000056245 0.000235553 16 6 0.000763990 -0.000020162 0.000172805 17 6 0.000764481 0.000029880 0.000174050 18 1 -0.000093191 -0.000009436 0.000006436 19 1 -0.000094155 0.000008851 0.000005839 20 1 0.000056019 0.000011742 0.000016726 21 1 0.000055996 -0.000010788 0.000017240 22 8 -0.000824988 0.000237696 0.000461646 23 8 -0.000825478 -0.000242427 0.000475597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945677 RMS 0.000303376 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000121( 1) 3 H 1 0.000030( 2) 2 0.000227( 23) 4 C 1 0.000231( 3) 2 -0.000071( 24) 3 0.000005( 44) 0 5 H 4 -0.000009( 4) 1 0.000008( 25) 2 -0.000101( 45) 0 6 C 4 0.000329( 5) 1 0.000531( 26) 2 0.000012( 46) 0 7 H 6 0.000021( 6) 4 0.000027( 27) 1 0.000092( 47) 0 8 C 1 -0.000386( 7) 4 -0.000498( 28) 6 -0.000643( 48) 0 9 H 8 -0.000010( 8) 1 0.000012( 29) 4 0.000102( 49) 0 10 C 8 0.000339( 9) 1 0.000499( 30) 4 0.000657( 50) 0 11 H 10 0.000020( 10) 8 0.000031( 31) 1 -0.000094( 51) 0 12 C 8 0.002559( 11) 1 0.007060( 32) 4 0.000280( 52) 0 13 C 12 0.001300( 12) 8 0.011420( 33) 1 -0.000189( 53) 0 14 C 13 -0.000184( 13) 12 0.003655( 34) 8 -0.001594( 54) 0 15 C 14 -0.001166( 14) 13 -0.000007( 35) 12 0.005350( 55) 0 16 C 15 -0.000661( 15) 14 -0.002048( 36) 13 0.005525( 56) 0 17 C 16 0.000016( 16) 15 -0.001037( 37) 14 0.001699( 57) 0 18 H 13 -0.000017( 17) 12 -0.000001( 38) 8 0.000173( 58) 0 19 H 14 -0.000018( 18) 13 0.000001( 39) 12 0.000161( 59) 0 20 H 16 -0.000048( 19) 15 0.000000( 40) 14 -0.000067( 60) 0 21 H 17 -0.000048( 20) 16 0.000031( 41) 15 -0.000058( 61) 0 22 O 15 -0.000242( 21) 14 -0.000610( 42) 13 0.001791( 62) 0 23 O 12 -0.000241( 22) 8 0.001974( 43) 1 0.000933( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011419553 RMS 0.002124450 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 = 0.000000065 at pt 70 Maximum DWI gradient std dev = 0.016942352 at pt 73 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31023 NET REACTION COORDINATE UP TO THIS POINT = 4.94465 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.702941 0.004585 -0.676101 2 1 0 1.903349 0.003626 0.400512 3 1 0 2.671872 0.007495 -1.190801 4 6 0 0.744071 -1.131284 -1.158064 5 1 0 1.085911 -2.163842 -1.036198 6 6 0 0.476736 -0.668660 -2.592676 7 1 0 0.319817 -1.358774 -3.396786 8 6 0 0.738866 1.137302 -1.155068 9 1 0 1.075925 2.171088 -1.030377 10 6 0 0.473740 0.677292 -2.590925 11 1 0 0.313756 1.368811 -3.393221 12 6 0 -0.523038 1.480398 0.995922 13 6 0 -0.337830 0.662501 2.232185 14 6 0 -0.334207 -0.668848 2.230753 15 6 0 -0.515002 -1.485148 0.992768 16 6 0 -0.561972 -0.779819 -0.347058 17 6 0 -0.565769 0.777641 -0.345366 18 1 0 -0.209097 1.251974 3.146602 19 1 0 -0.202244 -1.259565 3.143910 20 1 0 -1.457572 -1.157933 -0.895090 21 1 0 -1.462966 1.152496 -0.893064 22 8 0 -0.606906 -2.691715 1.064658 23 8 0 -0.621785 2.686275 1.070290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095107 0.000000 3 H 1.097157 1.767179 0.000000 4 C 1.562664 2.249690 2.239265 0.000000 5 H 2.283084 2.725850 2.693303 1.094477 0.000000 6 C 2.372783 3.383249 2.690922 1.530883 2.242607 7 H 3.342740 4.333957 3.502174 2.289895 2.609102 8 C 1.562657 2.249682 2.239253 2.268595 3.321464 9 H 2.283067 2.725797 2.693310 3.321460 4.334945 10 C 2.372766 3.383239 2.690866 2.323170 3.296054 11 H 3.342707 4.333930 3.502077 3.381062 4.316413 12 C 3.150978 2.902193 4.142300 3.614707 4.471992 13 C 3.613270 2.968505 4.604799 3.985218 4.549459 14 C 3.612932 2.967938 4.604453 3.586169 3.863251 15 C 3.150190 2.900972 4.141513 2.517253 2.672125 16 C 2.419378 2.692667 3.433587 1.577025 2.259636 17 C 2.419513 2.692949 3.433687 2.453600 3.443489 18 H 4.452518 3.682636 5.353669 5.011845 5.553436 19 H 4.451998 3.681766 5.353103 4.406694 4.466583 20 H 3.374648 3.784653 4.300928 2.217453 2.738808 21 H 3.374572 3.784880 4.300763 3.186987 4.185135 22 O 3.954197 3.742637 4.808661 3.033245 2.749159 23 O 3.955464 3.744531 4.810049 4.626541 5.556722 6 7 8 9 10 6 C 0.000000 7 H 1.071202 0.000000 8 C 2.323130 3.381021 0.000000 9 H 3.296055 4.316424 1.094472 0.000000 10 C 1.345957 2.195147 1.530878 2.242624 0.000000 11 H 2.195160 2.727594 2.289901 2.609134 1.071202 12 C 4.300702 5.297847 2.517315 2.672007 3.808414 13 C 5.070976 6.016923 3.585832 3.862492 4.890936 14 C 4.891124 5.707271 3.984651 4.548481 5.070843 15 C 3.808623 4.470020 3.614226 4.471267 4.300769 16 C 2.476706 3.227008 2.453653 3.443470 2.868939 17 C 2.868625 3.828798 1.577037 2.259667 2.476527 18 H 6.090855 7.064820 4.406375 4.465781 5.806525 19 H 5.806773 6.562248 5.011175 5.552276 6.090706 20 H 2.619682 3.075375 3.187481 4.185605 3.158144 21 H 3.157172 3.969057 2.217418 2.739042 2.619042 22 O 4.317769 4.747635 4.625977 5.555893 5.087366 23 O 5.087206 6.099492 3.033629 2.749625 4.317486 11 12 13 14 15 11 H 0.000000 12 C 4.469592 0.000000 13 C 5.706893 1.493855 0.000000 14 C 6.016726 2.485905 1.331355 0.000000 15 C 5.298002 2.965558 2.485949 1.493867 0.000000 16 C 3.829180 2.629390 2.963616 2.590232 1.514869 17 C 3.226836 1.514842 2.590170 2.963501 2.629333 18 H 6.561730 2.185443 1.095541 2.131664 3.496343 19 H 7.064609 3.496306 2.131658 1.095544 2.185433 20 H 3.970227 3.377880 3.787830 3.357387 2.135302 21 H 3.074788 2.135240 3.357559 3.788089 3.378189 22 O 6.099851 4.173522 3.561782 2.350773 1.212196 23 O 4.746987 1.212197 2.350807 3.561774 4.173510 16 17 18 19 20 16 C 0.000000 17 C 1.557466 0.000000 18 H 4.056891 3.542039 0.000000 19 H 3.542093 4.056773 2.511550 0.000000 20 H 1.115979 2.200899 4.868431 4.230804 0.000000 21 H 2.200853 1.115998 4.230955 4.868739 2.310436 22 O 2.377038 3.745169 4.477212 2.556970 2.629969 23 O 3.745165 2.376995 2.557069 4.477228 4.397636 21 22 23 21 H 0.000000 22 O 4.398122 0.000000 23 O 2.629605 5.378014 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): 1.1661390 0.9535777 0.6039353 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 436.9126068224 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000052 0.000001 -0.000488 Rot= 1.000000 0.000001 -0.000073 -0.000001 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) = -0.306622211473E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-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=9.14D-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=6.75D-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=5.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.99D-08 Max=8.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.17D-08 Max=1.50D-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 0.000340596 0.000004294 -0.000465478 2 1 0.000056263 0.000000745 -0.000081529 3 1 -0.000022045 0.000000197 -0.000045419 4 6 0.000223590 0.000023819 -0.000169428 5 1 0.000019399 0.000003222 -0.000022854 6 6 -0.000176846 -0.000008134 -0.000064192 7 1 -0.000031514 0.000008511 0.000015849 8 6 0.000220383 -0.000020513 -0.000174363 9 1 0.000018821 -0.000002969 -0.000023828 10 6 -0.000179635 0.000001373 -0.000066781 11 1 -0.000031897 -0.000009877 0.000015702 12 6 0.000043305 0.000074445 0.000123220 13 6 -0.000228730 0.000014604 0.000149898 14 6 -0.000231404 -0.000017964 0.000149727 15 6 0.000041235 -0.000072679 0.000121634 16 6 0.000385870 -0.000016409 0.000101372 17 6 0.000385511 0.000020982 0.000101069 18 1 -0.000045747 -0.000009059 -0.000010557 19 1 -0.000046331 0.000008933 -0.000011012 20 1 0.000028898 0.000005595 0.000008811 21 1 0.000028845 -0.000005222 0.000009002 22 8 -0.000400790 0.000176461 0.000166637 23 8 -0.000397777 -0.000180356 0.000172520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465478 RMS 0.000149462 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000082( 1) 3 H 1 -0.000009( 2) 2 0.000104( 23) 4 C 1 0.000068( 3) 2 -0.000043( 24) 3 0.000002( 44) 0 5 H 4 -0.000007( 4) 1 0.000004( 25) 2 -0.000050( 45) 0 6 C 4 0.000108( 5) 1 0.000253( 26) 2 -0.000006( 46) 0 7 H 6 -0.000006( 6) 4 0.000005( 27) 1 0.000059( 47) 0 8 C 1 -0.000192( 7) 4 -0.000219( 28) 6 -0.000424( 48) 0 9 H 8 -0.000007( 8) 1 0.000007( 29) 4 0.000051( 49) 0 10 C 8 0.000114( 9) 1 0.000236( 30) 4 0.000440( 50) 0 11 H 10 -0.000007( 10) 8 0.000007( 31) 1 -0.000060( 51) 0 12 C 8 0.001135( 11) 1 0.003389( 32) 4 -0.000191( 52) 0 13 C 12 0.000577( 12) 8 0.005261( 33) 1 -0.000294( 53) 0 14 C 13 -0.000100( 13) 12 0.001397( 34) 8 -0.000634( 54) 0 15 C 14 -0.000566( 14) 13 -0.000292( 35) 12 0.002717( 55) 0 16 C 15 -0.000357( 15) 14 -0.001107( 36) 13 0.002769( 56) 0 17 C 16 0.000014( 16) 15 -0.000559( 37) 14 0.000851( 57) 0 18 H 13 -0.000022( 17) 12 -0.000008( 38) 8 0.000079( 58) 0 19 H 14 -0.000022( 18) 13 0.000008( 39) 12 0.000074( 59) 0 20 H 16 -0.000024( 19) 15 -0.000001( 40) 14 -0.000035( 60) 0 21 H 17 -0.000024( 20) 16 0.000017( 41) 15 -0.000030( 61) 0 22 O 15 -0.000180( 21) 14 -0.000172( 42) 13 0.000843( 62) 0 23 O 12 -0.000181( 22) 8 0.000846( 43) 1 0.000518( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.005260609 RMS 0.001004386 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 = 0.000000094 at pt 47 Maximum DWI gradient std dev = 0.033250561 at pt 147 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.31053 NET REACTION COORDINATE UP TO THIS POINT = 5.25518 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.716012 0.005190 -0.692439 2 1 0 1.927980 0.004553 0.381918 3 1 0 2.679043 0.008263 -1.218282 4 6 0 0.752509 -1.131249 -1.163003 5 1 0 1.095756 -2.163415 -1.043536 6 6 0 0.470125 -0.668936 -2.595640 7 1 0 0.304364 -1.359363 -3.397664 8 6 0 0.746641 1.137662 -1.160510 9 1 0 1.084546 2.171323 -1.038767 10 6 0 0.466650 0.677051 -2.594164 11 1 0 0.297322 1.368377 -3.394672 12 6 0 -0.521135 1.479770 0.999541 13 6 0 -0.345080 0.662325 2.237544 14 6 0 -0.341597 -0.668958 2.236101 15 6 0 -0.513371 -1.484627 0.996327 16 6 0 -0.548067 -0.779836 -0.344012 17 6 0 -0.552111 0.777718 -0.342321 18 1 0 -0.225412 1.252043 3.152992 19 1 0 -0.218840 -1.260026 3.150269 20 1 0 -1.445490 -1.155593 -0.892341 21 1 0 -1.451461 1.149995 -0.889871 22 8 0 -0.619589 -2.689964 1.069350 23 8 0 -0.633708 2.684363 1.075174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095068 0.000000 3 H 1.097246 1.767696 0.000000 4 C 1.562454 2.249125 2.238990 0.000000 5 H 2.282725 2.724812 2.693235 1.094283 0.000000 6 C 2.372521 3.383014 2.689802 1.531640 2.243637 7 H 3.342603 4.333779 3.501315 2.290541 2.610502 8 C 1.562453 2.249129 2.238985 2.268920 3.321546 9 H 2.282723 2.724815 2.693227 3.321546 4.334754 10 C 2.372521 3.383017 2.689798 2.323765 3.296736 11 H 3.342606 4.333785 3.501310 3.381667 4.317278 12 C 3.168912 2.925044 4.162356 3.621628 4.478983 13 C 3.642077 3.007127 4.638518 3.998167 4.563585 14 C 3.642056 3.007090 4.638497 3.600651 3.880129 15 C 3.168853 2.924953 4.162297 2.527851 2.685346 16 C 2.421512 2.696860 3.435067 1.576622 2.259597 17 C 2.421521 2.696879 3.435073 2.453510 3.443462 18 H 4.484541 3.724537 5.393596 5.026353 5.569711 19 H 4.484510 3.724482 5.393562 4.423168 4.486900 20 H 3.373792 3.788136 4.297973 2.214735 2.737973 21 H 3.373787 3.788154 4.297961 3.183734 4.182178 22 O 3.977787 3.771352 4.836803 3.048876 2.771994 23 O 3.977889 3.771502 4.836917 4.635723 5.566051 6 7 8 9 10 6 C 0.000000 7 H 1.071171 0.000000 8 C 2.323759 3.381656 0.000000 9 H 3.296731 4.317270 1.094283 0.000000 10 C 1.345992 2.195206 1.531640 2.243636 0.000000 11 H 2.195212 2.727750 2.290545 2.610503 1.071175 12 C 4.304051 5.298824 2.527868 2.685360 3.812452 13 C 5.079024 6.022007 3.600635 3.880093 4.899441 14 C 4.899450 5.712550 3.998137 4.563534 5.079021 15 C 3.812458 4.471189 3.621598 4.478941 4.304058 16 C 2.473629 3.222930 2.453515 3.443464 2.866243 17 C 2.866220 3.825674 1.576626 2.259606 2.473621 18 H 6.100877 7.071859 4.423152 4.486860 5.817161 19 H 5.817175 6.569553 5.026318 5.569650 6.100875 20 H 2.609146 3.062703 3.183767 4.182211 3.148184 21 H 3.148118 3.958386 2.214735 2.737994 2.609107 22 O 4.324833 4.751673 4.635685 5.565999 5.092940 23 O 5.092930 6.102292 3.048923 2.772067 4.324827 11 12 13 14 15 11 H 0.000000 12 C 4.471173 0.000000 13 C 5.712534 1.493942 0.000000 14 C 6.022005 2.485627 1.331289 0.000000 15 C 5.298841 2.964409 2.485629 1.493942 0.000000 16 C 3.825706 2.629007 2.964029 2.590735 1.514742 17 C 3.222927 1.514738 2.590730 2.964025 2.629008 18 H 6.569527 2.185558 1.095505 2.131768 3.496211 19 H 7.071858 3.496211 2.131769 1.095507 2.185558 20 H 3.958469 3.373246 3.783109 3.352990 2.131707 21 H 3.062672 2.131698 3.353003 3.783132 3.373276 22 O 6.102323 4.171480 3.560601 2.350117 1.212209 23 O 4.751648 1.212204 2.350116 3.560595 4.171472 16 17 18 19 20 16 C 0.000000 17 C 1.557560 0.000000 18 H 4.057299 3.542447 0.000000 19 H 3.542453 4.057297 2.512079 0.000000 20 H 1.116792 2.199622 4.863129 4.225905 0.000000 21 H 2.199620 1.116795 4.225915 4.863157 2.305597 22 O 2.377246 3.744621 4.476199 2.556471 2.623859 23 O 3.744609 2.377235 2.556477 4.476197 4.390372 21 22 23 21 H 0.000000 22 O 4.390426 0.000000 23 O 2.623815 5.374348 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): 1.1667797 0.9480263 0.6020441 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 436.6167146251 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:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_IRC.chk" B after Tr= 0.000100 0.000008 -0.000456 Rot= 1.000000 0.000004 -0.000086 -0.000009 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) = -0.307168613907E-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=9.17D-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=5.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.00D-08 Max=8.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.18D-08 Max=1.50D-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 -0.000009832 0.000000037 -0.000021217 2 1 -0.000000566 0.000000381 -0.000039797 3 1 -0.000039107 -0.000000418 0.000017054 4 6 0.000007491 0.000027125 -0.000026107 5 1 -0.000001530 0.000002909 -0.000004804 6 6 0.000009190 -0.000004958 0.000031224 7 1 0.000004742 0.000009715 0.000020979 8 6 0.000006234 -0.000026019 -0.000024589 9 1 -0.000002024 -0.000003159 -0.000004391 10 6 0.000008758 0.000005021 0.000031136 11 1 0.000005038 -0.000011216 0.000022432 12 6 -0.000012621 0.000093968 0.000018127 13 6 -0.000000703 0.000014121 -0.000004551 14 6 -0.000000702 -0.000014716 -0.000004617 15 6 -0.000013107 -0.000101034 0.000017619 16 6 0.000015240 -0.000018887 0.000022509 17 6 0.000015211 0.000018046 0.000020115 18 1 -0.000002617 -0.000006853 -0.000019490 19 1 -0.000002720 0.000007261 -0.000019918 20 1 0.000001591 -0.000000235 0.000002032 21 1 0.000002161 -0.000000093 0.000001928 22 8 0.000004708 0.000133701 -0.000018401 23 8 0.000005162 -0.000124697 -0.000017272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133701 RMS 0.000031328 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000040( 1) 3 H 1 -0.000042( 2) 2 -0.000013( 23) 4 C 1 -0.000045( 3) 2 -0.000022( 24) 3 -0.000003( 44) 0 5 H 4 -0.000004( 4) 1 0.000007( 25) 2 -0.000003( 45) 0 6 C 4 -0.000050( 5) 1 -0.000041( 26) 2 -0.000033( 46) 0 7 H 6 -0.000023( 6) 4 -0.000010( 27) 1 0.000006( 47) 0 8 C 1 -0.000051( 7) 4 -0.000052( 28) 6 0.000006( 48) 0 9 H 8 -0.000004( 8) 1 0.000007( 29) 4 0.000002( 49) 0 10 C 8 -0.000050( 9) 1 -0.000045( 30) 4 0.000031( 50) 0 11 H 10 -0.000025( 10) 8 -0.000009( 31) 1 -0.000007( 51) 0 12 C 8 -0.000008( 11) 1 -0.000016( 32) 4 -0.000004( 52) 0 13 C 12 -0.000015( 12) 8 -0.000013( 33) 1 0.000012( 53) 0 14 C 13 -0.000024( 13) 12 -0.000115( 34) 8 0.000067( 54) 0 15 C 14 -0.000059( 14) 13 -0.000170( 35) 12 0.000088( 55) 0 16 C 15 -0.000047( 15) 14 -0.000140( 36) 13 0.000083( 56) 0 17 C 16 0.000018( 16) 15 -0.000070( 37) 14 0.000027( 57) 0 18 H 13 -0.000020( 17) 12 -0.000010( 38) 8 -0.000003( 58) 0 19 H 14 -0.000021( 18) 13 0.000010( 39) 12 -0.000003( 59) 0 20 H 16 -0.000002( 19) 15 -0.000003( 40) 14 -0.000001( 60) 0 21 H 17 -0.000003( 20) 16 0.000003( 41) 15 -0.000001( 61) 0 22 O 15 -0.000134( 21) 14 0.000030( 42) 13 -0.000021( 62) 0 23 O 12 -0.000125( 22) 8 -0.000035( 43) 1 0.000005( 63) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000169939 RMS 0.000049615 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 = 0.000000069 at pt 159 Maximum DWI gradient std dev = 0.173912128 at pt 319 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.29440 NET REACTION COORDINATE UP TO THIS POINT = 5.54958 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000287 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.048528 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07924 -5.54958 2 -0.07919 -5.25518 3 -0.07902 -4.94465 4 -0.07873 -4.63442 5 -0.07830 -4.32507 6 -0.07767 -4.01886 7 -0.07651 -3.72447 8 -0.07366 -3.41631 9 -0.06880 -3.10599 10 -0.06225 -2.79544 11 -0.05447 -2.48484 12 -0.04588 -2.17423 13 -0.03688 -1.86362 14 -0.02786 -1.55301 15 -0.01923 -1.24242 16 -0.01150 -0.93183 17 -0.00529 -0.62124 18 -0.00131 -0.31067 19 0.00000 0.00000 20 -0.00107 0.31057 21 -0.00368 0.62106 22 -0.00704 0.93156 23 -0.01063 1.24206 24 -0.01417 1.55259 25 -0.01754 1.86314 26 -0.02065 2.17371 27 -0.02349 2.48431 28 -0.02606 2.79492 29 -0.02836 3.10554 30 -0.03040 3.41617 31 -0.03221 3.72680 32 -0.03380 4.03743 33 -0.03519 4.34806 34 -0.03639 4.65869 35 -0.03744 4.96932 36 -0.03834 5.27995 37 -0.03911 5.59059 38 -0.03977 5.90122 39 -0.04033 6.21186 40 -0.04081 6.52250 41 -0.04120 6.83314 42 -0.04153 7.14378 43 -0.04181 7.45440 44 -0.04203 7.76500 45 -0.04221 8.07557 46 -0.04236 8.38608 47 -0.04247 8.69651 48 -0.04257 9.00684 49 -0.04264 9.31706 50 -0.04270 9.62724 51 -0.04275 9.93744 -------------------------------------------------------------------------- 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 1.716012 0.005190 -0.692439 2 1 0 1.927980 0.004553 0.381918 3 1 0 2.679043 0.008263 -1.218282 4 6 0 0.752509 -1.131249 -1.163003 5 1 0 1.095756 -2.163415 -1.043536 6 6 0 0.470125 -0.668936 -2.595640 7 1 0 0.304364 -1.359363 -3.397664 8 6 0 0.746641 1.137662 -1.160510 9 1 0 1.084546 2.171323 -1.038767 10 6 0 0.466650 0.677051 -2.594164 11 1 0 0.297322 1.368377 -3.394672 12 6 0 -0.521135 1.479770 0.999541 13 6 0 -0.345080 0.662325 2.237544 14 6 0 -0.341597 -0.668958 2.236101 15 6 0 -0.513371 -1.484627 0.996327 16 6 0 -0.548067 -0.779836 -0.344012 17 6 0 -0.552111 0.777718 -0.342321 18 1 0 -0.225412 1.252043 3.152992 19 1 0 -0.218840 -1.260026 3.150269 20 1 0 -1.445490 -1.155593 -0.892341 21 1 0 -1.451461 1.149995 -0.889871 22 8 0 -0.619589 -2.689964 1.069350 23 8 0 -0.633708 2.684363 1.075174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095068 0.000000 3 H 1.097246 1.767696 0.000000 4 C 1.562454 2.249125 2.238990 0.000000 5 H 2.282725 2.724812 2.693235 1.094283 0.000000 6 C 2.372521 3.383014 2.689802 1.531640 2.243637 7 H 3.342603 4.333779 3.501315 2.290541 2.610502 8 C 1.562453 2.249129 2.238985 2.268920 3.321546 9 H 2.282723 2.724815 2.693227 3.321546 4.334754 10 C 2.372521 3.383017 2.689798 2.323765 3.296736 11 H 3.342606 4.333785 3.501310 3.381667 4.317278 12 C 3.168912 2.925044 4.162356 3.621628 4.478983 13 C 3.642077 3.007127 4.638518 3.998167 4.563585 14 C 3.642056 3.007090 4.638497 3.600651 3.880129 15 C 3.168853 2.924953 4.162297 2.527851 2.685346 16 C 2.421512 2.696860 3.435067 1.576622 2.259597 17 C 2.421521 2.696879 3.435073 2.453510 3.443462 18 H 4.484541 3.724537 5.393596 5.026353 5.569711 19 H 4.484510 3.724482 5.393562 4.423168 4.486900 20 H 3.373792 3.788136 4.297973 2.214735 2.737973 21 H 3.373787 3.788154 4.297961 3.183734 4.182178 22 O 3.977787 3.771352 4.836803 3.048876 2.771994 23 O 3.977889 3.771502 4.836917 4.635723 5.566051 6 7 8 9 10 6 C 0.000000 7 H 1.071171 0.000000 8 C 2.323759 3.381656 0.000000 9 H 3.296731 4.317270 1.094283 0.000000 10 C 1.345992 2.195206 1.531640 2.243636 0.000000 11 H 2.195212 2.727750 2.290545 2.610503 1.071175 12 C 4.304051 5.298824 2.527868 2.685360 3.812452 13 C 5.079024 6.022007 3.600635 3.880093 4.899441 14 C 4.899450 5.712550 3.998137 4.563534 5.079021 15 C 3.812458 4.471189 3.621598 4.478941 4.304058 16 C 2.473629 3.222930 2.453515 3.443464 2.866243 17 C 2.866220 3.825674 1.576626 2.259606 2.473621 18 H 6.100877 7.071859 4.423152 4.486860 5.817161 19 H 5.817175 6.569553 5.026318 5.569650 6.100875 20 H 2.609146 3.062703 3.183767 4.182211 3.148184 21 H 3.148118 3.958386 2.214735 2.737994 2.609107 22 O 4.324833 4.751673 4.635685 5.565999 5.092940 23 O 5.092930 6.102292 3.048923 2.772067 4.324827 11 12 13 14 15 11 H 0.000000 12 C 4.471173 0.000000 13 C 5.712534 1.493942 0.000000 14 C 6.022005 2.485627 1.331289 0.000000 15 C 5.298841 2.964409 2.485629 1.493942 0.000000 16 C 3.825706 2.629007 2.964029 2.590735 1.514742 17 C 3.222927 1.514738 2.590730 2.964025 2.629008 18 H 6.569527 2.185558 1.095505 2.131768 3.496211 19 H 7.071858 3.496211 2.131769 1.095507 2.185558 20 H 3.958469 3.373246 3.783109 3.352990 2.131707 21 H 3.062672 2.131698 3.353003 3.783132 3.373276 22 O 6.102323 4.171480 3.560601 2.350117 1.212209 23 O 4.751648 1.212204 2.350116 3.560595 4.171472 16 17 18 19 20 16 C 0.000000 17 C 1.557560 0.000000 18 H 4.057299 3.542447 0.000000 19 H 3.542453 4.057297 2.512079 0.000000 20 H 1.116792 2.199622 4.863129 4.225905 0.000000 21 H 2.199620 1.116795 4.225915 4.863157 2.305597 22 O 2.377246 3.744621 4.476199 2.556471 2.623859 23 O 3.744609 2.377235 2.556477 4.476197 4.390372 21 22 23 21 H 0.000000 22 O 4.390426 0.000000 23 O 2.623815 5.374348 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): 1.1667797 0.9480263 0.6020441 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18894 -1.18730 -1.16478 -1.06803 -0.97285 Alpha occ. eigenvalues -- -0.94947 -0.91338 -0.88332 -0.79955 -0.79310 Alpha occ. eigenvalues -- -0.72838 -0.68727 -0.66585 -0.63699 -0.62720 Alpha occ. eigenvalues -- -0.62130 -0.60621 -0.55769 -0.54898 -0.54414 Alpha occ. eigenvalues -- -0.53618 -0.51990 -0.51500 -0.48040 -0.46965 Alpha occ. eigenvalues -- -0.46900 -0.46340 -0.45232 -0.44875 -0.42596 Alpha occ. eigenvalues -- -0.39799 -0.37774 -0.37675 Alpha virt. eigenvalues -- -0.04907 0.00819 0.01967 0.04310 0.07906 Alpha virt. eigenvalues -- 0.09281 0.09683 0.09994 0.11295 0.11400 Alpha virt. eigenvalues -- 0.12182 0.12548 0.13370 0.14656 0.15202 Alpha virt. eigenvalues -- 0.15511 0.15869 0.18206 0.18301 0.19219 Alpha virt. eigenvalues -- 0.19438 0.19483 0.19668 0.19886 0.20140 Alpha virt. eigenvalues -- 0.21368 0.21585 0.21835 0.22002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.314160 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856753 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848899 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.037562 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857771 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.175450 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.846141 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.037559 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857773 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.175452 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846140 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.487138 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.235419 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.235419 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.487139 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.253291 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.253296 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.814452 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.814452 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.825058 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.825057 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.457810 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.457809 Mulliken charges: 1 1 C -0.314160 2 H 0.143247 3 H 0.151101 4 C -0.037562 5 H 0.142229 6 C -0.175450 7 H 0.153859 8 C -0.037559 9 H 0.142227 10 C -0.175452 11 H 0.153860 12 C 0.512862 13 C -0.235419 14 C -0.235419 15 C 0.512861 16 C -0.253291 17 C -0.253296 18 H 0.185548 19 H 0.185548 20 H 0.174942 21 H 0.174943 22 O -0.457810 23 O -0.457809 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019812 4 C 0.104667 6 C -0.021591 8 C 0.104668 10 C -0.021592 12 C 0.512862 13 C -0.049871 14 C -0.049871 15 C 0.512861 16 C -0.078349 17 C -0.078353 22 O -0.457810 23 O -0.457809 APT charges: 1 1 C -0.314160 2 H 0.143247 3 H 0.151101 4 C -0.037562 5 H 0.142229 6 C -0.175450 7 H 0.153859 8 C -0.037559 9 H 0.142227 10 C -0.175452 11 H 0.153860 12 C 0.512862 13 C -0.235419 14 C -0.235419 15 C 0.512861 16 C -0.253291 17 C -0.253296 18 H 0.185548 19 H 0.185548 20 H 0.174942 21 H 0.174943 22 O -0.457810 23 O -0.457809 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019812 4 C 0.104667 6 C -0.021591 8 C 0.104668 10 C -0.021592 12 C 0.512862 13 C -0.049871 14 C -0.049871 15 C 0.512861 16 C -0.078349 17 C -0.078353 22 O -0.457810 23 O -0.457809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8413 Y= 0.0032 Z= -0.8761 Tot= 1.2146 N-N= 4.366167146251D+02 E-N=-7.876316263449D+02 KE=-4.150771154569D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 31.725 -0.206 109.807 1.282 0.063 54.830 This type of calculation cannot be archived. LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON Job cpu time: 0 days 0 hours 4 minutes 46.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 14 17:34:11 2016.